pax_global_header00006660000000000000000000000064151073330230014507gustar00rootroot0000000000000052 comment=eec840dd09b31f721cd04f253c824e34bf49ebca regressiontests-2026.2/000077500000000000000000000000001510733302300150455ustar00rootroot00000000000000regressiontests-2026.2/.gitatttributes000066400000000000000000000001351510733302300201230ustar00rootroot00000000000000*.tpr -crlf -diff merge=binary *.edr -crlf -diff merge=binary *.trr -crlf -diff merge=binary regressiontests-2026.2/.gitignore000066400000000000000000000003521510733302300170350ustar00rootroot00000000000000*.xvg ener.edr ener.part*.edr traj.trr traj.part*.trr *# *.out *.xml state*.cpt md.log md.part*.log confout*.gro mdout.mdp topol.tpr *~ *.orig *.tmp *.xtc grompp.err grompp.warn rot*.log make_edi.err sam.edi nb-cpu pme-cpu update-cpu regressiontests-2026.2/.gitlab-ci.yml000066400000000000000000000041311510733302300175000ustar00rootroot00000000000000# Default jobs should NOT use any tags. We control where they # are executed by using the GitLab CI settings for what runners # accept untagged jobs. However, if you want to test a new # GitLab-runner without disrupting normal operations, set a # a temporary tag on the runner and specify it here too, check # that it works in a draft MR, and then remove it again. # For GPU builds, we use specific tags (see variables below) # # default: # tags: # - scilifelab-k8s-test variables: KUBERNETES_CPU_LIMIT: 4 KUBERNETES_CPU_REQUEST: 4 KUBERNETES_MEMORY_REQUEST: 4Gi KUBERNETES_MEMORY_LIMIT: 8Gi CACHE_FALLBACK_KEY: "$CI_JOB_NAME-$CI_JOB_STAGE-main" BUILD_DIR: build INSTALL_DIR: install CMAKE_GMXAPI_OPTIONS: "" # Where to run GPU jobs GITLAB_RUNNER_TAG_1X_NVIDIA_GPU: "scilifelab-k8s-1x-nvidia-gpu" GITLAB_RUNNER_TAG_2X_NVIDIA_GPU: "scilifelab-k8s-2x-nvidia-gpu" GITLAB_RUNNER_TAG_1X_AMD_GPU: "scilifelab-k8s-1x-amd-gpu" GITLAB_RUNNER_TAG_2X_AMD_GPU: "scilifelab-k8s-2x-amd-gpu" GITLAB_RUNNER_TAG_1X_INTEL_GPU: "scilifelab-k8s-1x-intel-gpu" GITLAB_RUNNER_TAG_2X_INTEL_GPU: "scilifelab-k8s-2x-intel-gpu" # If you set these to 0 or 1, we will skip GPU tests that cannot run GITLAB_RUNNER_MAX_AVAILABLE_NVIDIA_GPUS: 2 GITLAB_RUNNER_MAX_AVAILABLE_AMD_GPUS: 2 GITLAB_RUNNER_MAX_AVAILABLE_INTEL_GPUS: 2 # Declare and sequence the stages to which jobs may be assigned. # The pipeline is organized into stages so that if early stages fail # the later ones are not run. stages: # Preparation of GROMACS source - pre-build - configure-build - build - test include: # Mix-in helper job definitions of general utility. - local: '/admin/gitlab-ci/global.gitlab-ci.yml' - local: '/admin/gitlab-ci/rules.gitlab-ci.yml' # Build and test GROMACS in a variety of environments and configurations. # To do: Consider expanding matrix here to improve transparency and reduce file sizes. # E.g. '/admin/gitlab-ci/matrix/clang-8.gitlab-ci.yml - local: '/admin/gitlab-ci/gromacs.matrix.gitlab-ci.yml' # Prepare release archives. - local: '/admin/gitlab-ci/archive.gitlab-ci.yml' regressiontests-2026.2/LICENSE000066400000000000000000000635431510733302300160650ustar00rootroot00000000000000 GNU LESSER GENERAL PUBLIC LICENSE Version 2.1, February 1999 Copyright (C) 1991, 1999 Free Software Foundation, Inc. 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. [This is the first released version of the Lesser GPL. It also counts as the successor of the GNU Library Public License, version 2, hence the version number 2.1.] Preamble The licenses for most software are designed to take away your freedom to share and change it. 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To apply these terms, attach the following notices to the library. It is safest to attach them to the start of each source file to most effectively convey the exclusion of warranty; and each file should have at least the "copyright" line and a pointer to where the full notice is found. GROMACS regressiontests Copyright (C) 2021 GROMACS This library is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. This library is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this library; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA Also add information on how to contact you by electronic and paper mail. You should also get your employer (if you work as a programmer) or your school, if any, to sign a "copyright disclaimer" for the library, if necessary. Here is a sample; alter the names: Yoyodyne, Inc., hereby disclaims all copyright interest in the library `Frob' (a library for tweaking knobs) written by James Random Hacker. , 1 April 1990 Ty Coon, President of Vice That's all there is to it! regressiontests-2026.2/README000066400000000000000000000003601510733302300157240ustar00rootroot00000000000000You can only run the tests if you have sourced the GMXRC file. Note that there are separate single and double precision reference values, so you need to use the -double option to the test script when checking a double precision build. regressiontests-2026.2/README.master000066400000000000000000000001161510733302300172150ustar00rootroot00000000000000These tests should be compatible with the accordingly named gromacs branch. regressiontests-2026.2/README.reference000066400000000000000000000017401510733302300176640ustar00rootroot00000000000000IMPORTANT: Make sure you set the Gromacs build type to "Reference" when generating or updating the reference values for any tests. This is a shortcut to turn off GPU support, OpenMP support, MPI and ThreadMPI, all CPU acceleration, we disable software invsqrt, fftpack is used as the FFT library, and we set the compiler flags to "-O0 -g". Currently we also prefer that you use gcc-7 as your compiler. These details are all set up in cmake/gmxBuildTypeReference.cmake and that is the primary source for questions about what comprises a reference build of GROMACS. This does not imply that other compilers or optimized/parallel versions of GROMACS are less accurate (in fact, in some cases the opposite can be true), but it is meant to provide a specification that is easier to go back and compare with if we have bugs that are difficult to trace. Each regression test directory should contain reference log files where the exact build options, compiler, and hardware used is specified. regressiontests-2026.2/admin/000077500000000000000000000000001510733302300161355ustar00rootroot00000000000000regressiontests-2026.2/admin/builds/000077500000000000000000000000001510733302300174175ustar00rootroot00000000000000regressiontests-2026.2/admin/builds/package.py000066400000000000000000000007501510733302300213660ustar00rootroot00000000000000def do_build(context): version = context.params.get('PACKAGE_VERSION_STRING', Parameter.string) release = context.params.get('RELEASE', Parameter.bool) if not version: version = 'unknown' if not release: version += '-dev' package_name = 'regressiontests-' + version context.make_archive(package_name, use_git=True, prefix=package_name) package_name += '.tar.gz' context.write_package_info(Project.REGRESSIONTESTS, package_name, version) regressiontests-2026.2/admin/ci-scripts/000077500000000000000000000000001510733302300202155ustar00rootroot00000000000000regressiontests-2026.2/admin/ci-scripts/gromacs-base-build.sh000077500000000000000000000025511510733302300242170ustar00rootroot00000000000000#!/usr/bin/env bash set -e CMAKE=${CMAKE:-$(which cmake)} cd $BUILD_DIR $CMAKE --build . -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee buildLogFile.log $CMAKE --build . --target tests -- -j$KUBERNETES_CPU_LIMIT 2>&1 | tee testBuildLogFile.log # Find compiler warnings awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log \ | grep -v "CMake" | tee buildErrors.log || true grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true grep "fatal error" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true grep "error generated when compiling" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true grep "error:" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true # Find linking errors: grep "^/usr/bin/ld:" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true # Install GROMACS set +e -o pipefail # Make "$?" work correctly $CMAKE --build . --target install 2>&1 | tee installBuildLogFile.log EXITCODE=$? set -e +o pipefail # Fail if there were warnings or errors reported if [ -s buildErrors.log ] || [ $EXITCODE != 0 ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi # Remove object files to minimize artifact size find . -mindepth 1 -name '*.o' ! -type l -printf '%p\n' -delete 2>&1 > remove-build-objects.log cd .. regressiontests-2026.2/admin/ci-scripts/gromacs-base-configure.sh000077500000000000000000000023771510733302300251070ustar00rootroot00000000000000#!/usr/bin/env bash set -e CMAKE=${CMAKE:-$(which cmake)} echo $CMAKE_COMPILER_SCRIPT echo $CMAKE_EXTRA_OPTIONS echo $CMAKE_SIMD_OPTIONS echo $CMAKE_GPU_OPTIONS echo $CMAKE_MPI_OPTIONS echo $CMAKE_PRECISION_OPTIONS echo $CMAKE_BUILD_TYPE_OPTIONS echo $CMAKE_GMXAPI_OPTIONS if [[ -d $BUILD_DIR ]] ; then rm -rf $BUILD_DIR && mkdir $BUILD_DIR ; else echo "Preparing new build directory" ; mkdir $BUILD_DIR fi cd $BUILD_DIR which $CMAKE $CMAKE --version set +e -o pipefail # Make "$?" work correctly $CMAKE ../gromacs/ \ -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache \ $CMAKE_COMPILER_SCRIPT \ $CMAKE_EXTRA_OPTIONS \ $CMAKE_SIMD_OPTIONS \ $CMAKE_MPI_OPTIONS \ $CMAKE_PRECISION_OPTIONS \ $CMAKE_BUILD_TYPE_OPTIONS \ $CMAKE_GPU_OPTIONS \ $CMAKE_GMXAPI_OPTIONS \ -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR -DGMX_COMPILER_WARNINGS=ON \ 2>&1 | tee cmakeLog.log EXITCODE=$? set -e +o pipefail awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log awk '/CMake Error/,/^--|^$/' cmakeLog.log | tee -a cmakeErrors.log if [ -s cmakeErrors.log ] || [ $EXITCODE != 0 ]; then echo "Found CMake warning or error while processing build"; cat cmakeErrors.log ; exit 1; fi cd .. regressiontests-2026.2/admin/gitlab-ci/000077500000000000000000000000001510733302300177705ustar00rootroot00000000000000regressiontests-2026.2/admin/gitlab-ci/archive.gitlab-ci.yml000066400000000000000000000027601510733302300237730ustar00rootroot00000000000000# Packages, exported artifacts, and release engineering processes. # Special job to package regressiontest files and have them available for testing # Runs during pre-build # Set up to only fetch the files and prepare everything for merge requests gromacs:prepare: rules: - !reference [.rules:merge-requests, rules] cache: {} image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-24.04-llvm-19-docs stage: pre-build variables: KUBERNETES_CPU_LIMIT: 1 KUBERNETES_CPU_REQUEST: 1 KUBERNETES_MEMORY_REQUEST: 2Gi # Always clone the default version for this branch, main in this case script: - export SOURCEBRANCH=release-2026 - if [[ ! -z $GROMACSSOURCEBRANCH ]] ; then export SOURCEBRANCH=$GROMACSSOURCEBRANCH ; echo "Using $SOURCEBRANCH instead of default" ; fi - export CHECKOUTCOMMIT=FETCH_HEAD - if [[ ! -z $GROMACSSOURCECOMMIT ]] ; then export CHECKOUTCOMMIT=$GROMACSSOURCECOMMIT ; echo "Using $CHECKOUTCOMMIT instead of head of $SOURCEBRANCH" ; fi - if [[ ! -d gromacs ]] ; then mkdir gromacs ; cd gromacs ; git init ; cd .. ; fi - cd gromacs - git fetch https://gitlab.com/gromacs/gromacs.git $SOURCEBRANCH - git checkout -qf $CHECKOUTCOMMIT - git clean -ffdxq - git gc - git archive -o gmx-source.tar.gz --prefix gromacs/ -9 HEAD - echo "Build source for branch $SOURCEBRANCH" - mv gmx-source.tar.gz .. - cd .. artifacts: paths: - gmx-source.tar.gz regressiontests-2026.2/admin/gitlab-ci/global.gitlab-ci.yml000066400000000000000000000074271510733302300236170ustar00rootroot00000000000000# Mix-in job definitions. # The (hidden) job definitions in this file are available to the regular job # definitions in other files because this file is first in the *include* list # in the root `.gitlab-ci.yml` file. # Parameters with many optional configurations may be in separate files. # Refer to the Infrastructure section of the GROMACS Developer Guide. # Our generic before_script to install dependencies and prepare the ccache directory. .before_script:default: before_script: - mkdir -p ccache - export CCACHE_BASEDIR=${PWD} - export CCACHE_DIR=${PWD}/ccache - tar -xf gmx-source.tar.gz # Behavioral templates # Use a persistent compiler cache to speed up rebuilds for a single job. .use-ccache: cache: key: "$CI_JOB_NAME-$CI_JOB_STAGE-$CI_COMMIT_REF_SLUG" paths: - ccache/ # Tool chains .use-cuda: variables: CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF" CMAKE_GPU_OPTIONS: -DGMX_GPU=CUDA .use-hip: variables: CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF" CMAKE_GPU_OPTIONS: -DGMX_GPU=HIP -DCMAKE_PREFIX_PATH=/opt/rocm -DCMAKE_HIP_COMPILER=/opt/rocm/bin/amdclang++ .use-mpi: variables: CMAKE_MPI_OPTIONS: "-DGMX_MPI=ON" .use-opencl: variables: CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF" CMAKE_GPU_OPTIONS: -DGMX_GPU=OpenCL .use-sycl: variables: CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF" CMAKE_GPU_OPTIONS: -DGMX_GPU=SYCL # Base definition for using gcc. # Consumers must set job.variables.COMPILER_MAJOR_VERSION! .use-gcc:base: variables: CMAKE_COMPILER_SCRIPT: -DCMAKE_C_COMPILER=gcc-$COMPILER_MAJOR_VERSION -DCMAKE_CXX_COMPILER=g++-$COMPILER_MAJOR_VERSION before_script: - mkdir -p ccache - export CCACHE_BASEDIR=${PWD} - export CCACHE_DIR=${PWD}/ccache - tar -xf gmx-source.tar.gz # Base definition for using clang. # Consumers must set job.variables.COMPILER_MAJOR_VERSION! .use-clang:base: variables: CMAKE_COMPILER_SCRIPT: -DCMAKE_C_COMPILER=clang-$COMPILER_MAJOR_VERSION -DCMAKE_CXX_COMPILER=clang++-$COMPILER_MAJOR_VERSION before_script: - mkdir -p ccache - export CCACHE_BASEDIR=${PWD} - export CCACHE_DIR=${PWD}/ccache - export ASAN_SYMBOLIZER_PATH=/usr/local/bin/llvm-symbolizer - tar -xf gmx-source.tar.gz # Base definition for using AMD Clang (amdclang). .use-amdclang:base: variables: CMAKE_COMPILER_SCRIPT: -DCMAKE_C_COMPILER=/opt/rocm/bin/amdclang -DCMAKE_CXX_COMPILER=/opt/rocm/bin/amdclang++ before_script: - mkdir -p ccache - export CCACHE_BASEDIR=${PWD} - export CCACHE_DIR=${PWD}/ccache - tar -xf gmx-source.tar.gz # Base definition for using oneAPI. .use-oneapi:base: variables: # Use the HPC clang-based compiler variants so that OpenMP is active CMAKE_COMPILER_SCRIPT: -DCMAKE_C_COMPILER=icx -DCMAKE_CXX_COMPILER=icpx -DCMAKE_INCLUDE_PATH=/opt/intel/oneapi/compiler/latest/linux/include/sycl;/opt/intel/oneapi/compiler/latest/include/sycl -DCMAKE_PREFIX_PATH=/opt/intel/oneapi/compiler/latest/linux CMAKE_EXTRA_OPTIONS: -DGMX_FFT_LIBRARY=mkl before_script: # Necessary to override gitlab default 'set -e' which breaks Intel's # setvar.sh script - set +e - source /opt/intel/oneapi/setvars.sh - set -e - mkdir -p ccache - export CCACHE_BASEDIR=${PWD} - export CCACHE_DIR=${PWD}/ccache - tar -xf gmx-source.tar.gz # Base definition for using oneAPI IntelLLVM .use-oneapi-intel-llvm:base: variables: CMAKE_COMPILER_SCRIPT: -DCMAKE_C_COMPILER=icx -DCMAKE_CXX_COMPILER=icpx before_script: # Necessary to override gitlab default 'set -e' which breaks Intel's setvar.sh script - set +e - source /opt/intel/oneapi/setvars.sh --include-intel-llvm --force - set -e - mkdir -p ccache - export CCACHE_BASEDIR=${PWD} - export CCACHE_DIR=${PWD}/ccache - tar -xf gmx-source.tar.gz regressiontests-2026.2/admin/gitlab-ci/gromacs.matrix.gitlab-ci.yml000066400000000000000000000044231510733302300253060ustar00rootroot00000000000000# Build, test, and install variously configured GROMACS installations. # # This file contains job templates. Actual job configurations are inside gromacs.matrix/ directory. .gromacs:base:configure: stage: configure-build cache: {} variables: KUBERNETES_CPU_LIMIT: 1 KUBERNETES_CPU_REQUEST: 1 KUBERNETES_MEMORY_REQUEST: 2Gi CMAKE_COMPILER_SCRIPT: "" CMAKE_EXTRA_OPTIONS: "" CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AVX2_256" CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON" CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF" CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=Debug" CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF" script: - bash -x admin/ci-scripts/gromacs-base-configure.sh artifacts: when: always paths: - $BUILD_DIR .gromacs:base:build: stage: build script: - bash -x admin/ci-scripts/gromacs-base-build.sh artifacts: when: always paths: - $BUILD_DIR - $INSTALL_DIR/ .gromacs:base:regressiontest: variables: KUBERNETES_CPU_LIMIT: 4 KUBERNETES_CPU_REQUEST: 4 KUBERNETES_MEMORY_REQUEST: 4Gi REGRESSIONTEST_TOTAL_RANK_NUMBER: 4 REGRESSIONTEST_OMP_RANK_NUMBER: 2 REGRESSIONTEST_PME_RANK_NUMBER: 1 REGRESSIONTEST_MPI_RUN_COMMAND: "" REGRESSIONTEST_DOUBLE: "" REGRESSIONTEST_PARALLEL: "-nt" stage: test cache: {} retry: max: 1 script: - export LSAN_OPTIONS="suppressions=$CI_PROJECT_DIR/admin/lsan-suppressions.txt:print_suppressions=0" - export ASAN_OPTIONS="check_initialization_order=1:detect_invalid_pointer_pairs=1:strict_init_order=true:strict_string_checks=true:detect_stack_use_after_return=true" # Needed to run MPI enabled code in the docker images, until we set up different users - export OMPI_ALLOW_RUN_AS_ROOT=1 - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 - source $INSTALL_DIR/bin/GMXRC - perl gmxtest.pl $REGRESSIONTEST_PARALLEL $REGRESSIONTEST_TOTAL_RANK_NUMBER -ntomp $REGRESSIONTEST_OMP_RANK_NUMBER -npme $REGRESSIONTEST_PME_RANK_NUMBER $REGRESSIONTEST_DOUBLE $REGRESSIONTEST_MPI_RUN_COMMAND -xml all artifacts: paths: - gmxtest.xml when: always expire_in: 1 week include: - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-14.gitlab-ci.yml' - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-13-cuda-12.5.1.gitlab-ci.yml' regressiontests-2026.2/admin/gitlab-ci/gromacs.matrix/000077500000000000000000000000001510733302300227265ustar00rootroot00000000000000regressiontests-2026.2/admin/gitlab-ci/gromacs.matrix/gromacs.clang-14.gitlab-ci.yml000066400000000000000000000033721510733302300302500ustar00rootroot00000000000000# Test goal: Simple Clang build with no GPU # Test intents (should change rarely and conservatively): # OS: Ubuntu oldest supported # Compiler: Clang # GPU: no # Scope: configure, build, unit tests, regression tests # Test implementation choices (free to change as needed): # OS: Ubuntu 22.04 # Build type: Debug # Compiler: Clang 14 # MPI: thread_MPI # SIMD: AVX2_256 # FFT: FFTW3 # Parallelism nt/ntomp: 4/2 # TNG: build without TNG # Colvars: build without internal colvars support # PLUMED: build without PLUMED support gromacs:clang-14:configure: extends: - .gromacs:base:configure - .use-clang:base rules: - !reference [.rules:merge-requests, rules] image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-22.04-llvm-14-cuda-12.1.0-openmpi-5.0.3 variables: CMAKE: /usr/local/cmake-3.29.8/bin/cmake COMPILER_MAJOR_VERSION: 14 CMAKE_EXTRA_OPTIONS: -DGMX_INSTALL_LEGACY_API=ON -DGMX_USE_TNG=no -DGMX_USE_COLVARS=NONE -DGMX_USE_PLUMED=OFF gromacs:clang-14:build: extends: - .gromacs:base:build - .before_script:default - .use-ccache rules: - !reference [.rules:merge-requests, rules] image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-22.04-llvm-14-cuda-12.1.0-openmpi-5.0.3 variables: CMAKE: /usr/local/cmake-3.29.8/bin/cmake needs: - job: gromacs:clang-14:configure - job: gromacs:prepare gromacs:clang-14:regressiontest: extends: - .gromacs:base:regressiontest rules: - !reference [.rules:merge-requests-allow-failure, rules] image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-22.04-llvm-14-cuda-12.1.0-openmpi-5.0.3 variables: CMAKE: /usr/local/cmake-3.29.8/bin/cmake GMX_FILLERS_IN_LOCAL_STATE: 1 needs: - job: gromacs:clang-14:build - job: gromacs:prepare regressiontests-2026.2/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-13-cuda-12.5.1.gitlab-ci.yml000066400000000000000000000047701510733302300313560ustar00rootroot00000000000000# Test goal: CUDA GPU communications with OpenMPI # Test intents (should change rarely and conservatively): # OS: Ubuntu oldest supported on NGC with the chosen CUDA # GPU: NVHPC SDK newest supported with its newest supported CUDA and gcc # HW: dual NVIDIA GPU # MPI: OpenMPI # Features: GPU direct communications (manual) + update (regression tests with dual GPU) # Scope: configure, build, regression tests # Test implementation choices (free to change as needed): # OS: Ubuntu 22.04 # Build type: RelWithDebInfo # Compiler: GCC 13.1 # GPU: NVHPC SDK 24.7, CUDA 12.5.1 # SIMD: SSE 4.1 # FFT: FFTW3 # Parallelism np/ntomp: 4/1 (regression tests with dual GPU) gromacs:gcc-13-cuda-12.5.1:configureMPI: extends: - .gromacs:base:configure - .use-gcc:base - .use-cuda - .use-mpi rules: - !reference [.rules:merge-requests, rules] image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-22.04-gcc-13-cuda-12.5.1-openmpi-5.0.3 variables: CMAKE: /usr/local/cmake-3.29.8/bin/cmake CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=SSE4.1" CMAKE_EXTRA_OPTIONS: "-DGMX_USE_CUFFTMP=ON -DcuFFTMp_ROOT=/opt/nvidia/hpc_sdk/Linux_x86_64/2024/math_libs" COMPILER_MAJOR_VERSION: 13 gromacs:gcc-13-cuda-12.5.1:buildMPI: extends: - .gromacs:base:build - .before_script:default - .use-ccache rules: - !reference [.rules:merge-requests, rules] image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-22.04-gcc-13-cuda-12.5.1-openmpi-5.0.3 variables: CMAKE: /usr/local/cmake-3.29.8/bin/cmake needs: - job: gromacs:gcc-13-cuda-12.5.1:configureMPI - job: gromacs:prepare gromacs:gcc-13-cuda-12.5.1:regressiontest-gpucommupd-MPI: # Test parallelism np/ntomp: 4/1 # Test parallelism GPU: direct communications, update extends: - .gromacs:base:regressiontest rules: - !reference [.rules:skip-if-dual-nvidia-gpus-unavailable, rules] - !reference [.rules:merge-requests-allow-failure, rules] image: ${CI_REGISTRY}/gromacs/gromacs/ci-ubuntu-22.04-gcc-13-cuda-12.5.1-openmpi-5.0.3 variables: CMAKE: /usr/local/cmake-3.29.8/bin/cmake REGRESSIONTEST_PME_RANK_NUMBER: 0 REGRESSIONTEST_TOTAL_RANK_NUMBER: 4 REGRESSIONTEST_OMP_RANK_NUMBER: 1 REGRESSIONTEST_PARALLEL: "-np" GMX_ENABLE_DIRECT_GPU_COMM: 1 GPU_VENDOR: "NVIDIA" GPU_COUNT: 2 tags: - $GITLAB_RUNNER_TAG_2X_NVIDIA_GPU needs: - job: gromacs:gcc-13-cuda-12.5.1:buildMPI - job: gromacs:prepare artifacts: paths: - regressiontests when: always expire_in: 1 week regressiontests-2026.2/admin/gitlab-ci/rules.gitlab-ci.yml000066400000000000000000000124421510733302300235020ustar00rootroot00000000000000# Mix-in definitions to inherit a standardized *rules* parameter. # Reference: # * https://docs.gitlab.com/ee/ci/yaml/#rules # * https://docs.gitlab.com/ee/ci/variables/README.html#syntax-of-environment-variable-expressions # GitLab CI uses a YAML array for the *rules* job parameter, but neither YAML # nor GitLab CI syntax provide a way to merge arrays. However, elements of # *rules* are mappings, and we can at least reduce the amount of copy-paste # syntax by providing anchors and example arrays. # The following YAML objects may be referenced through "anchors" as elements of # the *rules* array in mix-in jobs (defined later in the file). # The & annotation is a YAML anchor that allows the annotated {"if", "when"} hash # to be inserted with a * alias in a `rules` arrays in the current file. # Commonly reusable elements have anchors defined for easy copy-paste templating # of new rule sets. Rule elements that are unique to a single *rules* mix-in may # be defined with the rule set for readability, particularly when the element is # the main distinguishing characteristic of the mix-in. # Exclude from pipelines launched outside the "gromacs" GitLab project namespace. .rules-element:if-not-gromacs-then-never: &if-not-gromacs-then-never if: '$CI_PROJECT_NAMESPACE != "gromacs"' when: never # Exclude if the GROMACS_RELEASE variable is set. .rules-element:if-release-then-never: &if-release-then-never if: '$GROMACS_RELEASE' when: never # Include in pipelines triggered through the web interface. .rules-element:if-web-then-on-success: &if-web-then-on-success if: '$CI_PIPELINE_SOURCE == "web"' when: on_success # Exclude from pipelines triggered by "push" events. .rules-element:if-push-then-never: &if-push-then-never if: '$CI_PIPELINE_SOURCE == "push"' when: never # Include in all "schedule" pipelines (nightly, weekly, etc) .rules-element:if-schedule-then-on-success: &if-schedule-then-on-success if: '$CI_PIPELINE_SOURCE == "schedule"' when: on_success # Include in pipelines triggered in the merge request process. .rules-element:if-mr-then-on-success: &if-mr-then-on-success if: '$CI_PIPELINE_SOURCE == "merge_request_event"' when: on_success # Include in pipelines triggered in the merge request process, allow failure. .rules-element:if-mr-then-on-success-allow-failure: &if-mr-then-on-success-allow-failure if: '$CI_PIPELINE_SOURCE == "merge_request_event"' when: on_success allow_failure: true # When composing a rule set, note that the first matching rule is applied. # If you want later rules to be evaluated, you must make sure that the *if* # clause of the earlier rules does not match. This may require inverting the # logic of a rule element *if* and *when* clause in a new element definition # (above) in order to construct new rule sets. # Rule matching if user selected there are no Nvidia GPUs, it skips executing # the build in question, and marks the job - but not pipeline - as failed. .rules:skip-if-single-nvidia-gpu-unavailable: rules: - if: $GITLAB_RUNNER_MAX_AVAILABLE_NVIDIA_GPUS == "0" when: never allow_failure: true # Rule matching if user selected there is max 1 Nvidia GPU, it skips executing # the build in question, and marks the job - but not pipeline - as failed. .rules:skip-if-dual-nvidia-gpus-unavailable: rules: - if: $GITLAB_RUNNER_MAX_AVAILABLE_NVIDIA_GPUS =~ /[01]/ when: never allow_failure: true # Rule matching if user selected there are no AMD GPUs, it skips executing # the build in question, and marks the job - but not pipeline - as failed. .rules:skip-if-single-amd-gpu-unavailable: rules: - if: $GITLAB_RUNNER_MAX_AVAILABLE_AMD_GPUS == "0" when: never allow_failure: true # Rule matching if user selected there is max 1 AMD GPU, it skips executing # the build in question, and marks the job - but not pipeline - as failed. .rules:skip-if-dual-amd-gpus-unavailable: rules: - if: $GITLAB_RUNNER_MAX_AVAILABLE_AMD_GPUS =~ /[01]/ when: never allow_failure: true # Rule matching if user selected there are no Intel GPUs, it skips executing # the build in question, and marks the job - but not pipeline - as failed. .rules:skip-if-single-intel-gpu-unavailable: rules: - if: $GITLAB_RUNNER_MAX_AVAILABLE_INTEL_GPUS == "0" when: never allow_failure: true # Rule matching if user selected there is max 1 Intel GPU, it skips executing # the build in question, and marks the job - but not pipeline - as failed. .rules:skip-if-dual-intel-gpus-unavailable: rules: - if: $GITLAB_RUNNER_MAX_AVAILABLE_INTEL_GPUS =~ /[01]/ when: never allow_failure: true # Jobs that run for merge requests and schedules, but not when GROMACS_RELEASE # is set. Excludes non-GROMACS projects. # More elaborate rule sets for merge requests should be based on the same sequence. .rules:merge-requests: rules: - *if-not-gromacs-then-never - *if-release-then-never - *if-push-then-never - *if-web-then-on-success - *if-schedule-then-on-success - *if-mr-then-on-success # Jobs for merge requests that are allowed to fail the regressiontests. .rules:merge-requests-allow-failure: rules: - *if-not-gromacs-then-never - *if-release-then-never - *if-push-then-never - *if-web-then-on-success - *if-schedule-then-on-success - *if-mr-then-on-success-allow-failure regressiontests-2026.2/admin/lsan-suppressions.txt000066400000000000000000000022531510733302300224100ustar00rootroot00000000000000# Known leaks - leak keywords are the lowest-level function/method of the leak call stack that is not reused by other # routines. leak:add_to_list leak:atoms_to_constraints leak:atoms_to_settles leak:balance_fep_lists leak:dd_make_reverse_top leak:makeBondedLinks leak:dd_make_local_constraints leak:dd_move_f leak:dd_partition_system leak:diagonalize_orires_tensors leak:do_cpte_matrices leak:do_edsam leak:do_inputrec leak:do_single_flood leak:get_zone_pulse_groups leak:gmx::DomainDecompositionBuilder::Impl::build leak:gmx::DomainDecompositionBuilder::Impl::Impl leak:gmx_check leak:gmx_make_edi leak:gmx_pme_receive_f leak:init_dfhist_state leak:init_df_history leak:init_disres leak:init_edsam leak:init_ekinstate leak:init_rot leak:init_swapcoords leak:make_bondeds_zone leak:make_dd_indices leak:make_exclusions_zone leak:make_fep_list leak:make_pull_groups leak:make_rotation_groups leak:make_tables leak:mdoutf_write_to_trajectory_files # Stack trace does not report a function beyond gmx_srenew_impl, so the file is suppressed instead. leak:pairlist.cpp leak:read_rotparams leak:set_reference_positions leak:set_state_entries leak:visitOption # External suppressions leak:xdr_string regressiontests-2026.2/admin/ubsan-suppressions.txt000066400000000000000000000006751510733302300225710ustar00rootroot00000000000000# Add UBSAN suppressions here, with a leading comment about how and # why it is appropriate, and any circumstances about when it should be # removed. # This is only a problem when using the built-in XDR implementation of # xdr_vector. It supplies an extra argument needed for xdr_string # which is unused by other xdr_* primitives like xdr_float. The issue # is harmless and only active when not using a system XDR library. function:xdr_vector regressiontests-2026.2/complex/000077500000000000000000000000001510733302300165145ustar00rootroot00000000000000regressiontests-2026.2/complex/acetonitrilRF/000077500000000000000000000000001510733302300212615ustar00rootroot00000000000000regressiontests-2026.2/complex/acetonitrilRF/ch3cn.itp000066400000000000000000000015111510733302300227730ustar00rootroot00000000000000[ defaults ] ;nonbond-type combinationrule 1 1 ; Division of mass over particles is not correct. Do not use ; for production. [ atomtypes ] ;type mass charge flavor c6 c12 CMO 21.0 0.27 A 1.3827e-2 3.01e-5 NOO 20.0 -0.40 A 2.1475e-3 2.7734e-6 COO 0.0 0.13 D 2.5687e-3 3.968e-6 [ moleculetype ] ; name nrexcl SOL 1 [ atoms ] ;nr type resnr residu atom cgnr charge 1 CMO 1 SOL Me1 1 0.27 2 NOO 1 SOL N2 1 -0.40 3 COO 1 SOL C3 1 0.13 [ constraints ] ;ai aj funct dist ;1 2 1 0.146 1e6 ;3 2 1 0.117 1e6 1 2 1 0.263 1e6 [ dummies2 ] ; ;calculating the position of the dummy atom ; ; X1-----X3---X2 ; ; X3 = A1*X1 + A2*X2 ; ; A1 = 1 - dist(X1-X3)/dist(X1-X2) = 1 - 0.146/0.263 = 0.445 ; A2 = 1 - dist(X3-X2)/dist(X1-X2) = 1 - 0.117/0.263 = 0.555 ; Dummy from funct a b 3 1 2 1 0.445 ;0.555 [ exclusions ] 1 2 3 2 1 3 3 1 2 regressiontests-2026.2/complex/acetonitrilRF/conf.gro000066400000000000000000003246711510733302300227340ustar00rootroot00000000000000Ch3cn 1578 1SOL Me1 1 1.865 2.000 3.160 0.0474 -0.4124 0.0260 1SOL N2 2 1.653 1.930 3.299 0.4088 0.2351 0.8987 1SOL C3 3 1.747 1.961 3.237 0.1703 -0.0221 0.2402 2SOL Me1 4 0.830 2.804 0.450 -1.5175 0.2517 -0.7765 2SOL N2 5 0.778 2.546 0.467 0.3748 -0.0932 -0.0552 2SOL C3 6 0.801 2.661 0.459 -0.3906 0.3003 -0.2669 3SOL Me1 7 3.331 0.490 0.280 -0.1152 -0.0971 0.1625 3SOL N2 8 3.156 0.355 0.137 0.1272 -0.2401 -0.0113 3SOL C3 9 3.234 0.415 0.200 -0.2390 -0.3931 -0.1927 4SOL Me1 10 3.480 1.992 3.171 -0.5865 -0.0621 0.4612 4SOL N2 11 3.309 2.136 3.032 -0.1872 0.1602 0.1982 4SOL C3 12 3.385 2.072 3.094 -0.9816 0.1775 -0.1200 5SOL Me1 13 1.709 0.910 0.238 0.1146 0.2041 0.5002 5SOL N2 14 1.622 0.663 0.205 -0.2741 0.4897 -0.6701 5SOL C3 15 1.661 0.773 0.220 0.1204 0.2076 -0.4514 6SOL Me1 16 2.849 0.514 2.971 0.2762 0.3393 0.0850 6SOL N2 17 2.671 0.508 2.777 -0.4393 0.1106 0.7434 6SOL C3 18 2.750 0.510 2.863 -0.0043 0.1393 0.0246 7SOL Me1 19 0.539 2.550 1.552 0.3661 -0.0467 0.0053 7SOL N2 20 0.501 2.810 1.558 -0.4711 -0.1738 0.0508 7SOL C3 21 0.518 2.694 1.555 -0.0286 0.1987 0.1953 8SOL Me1 22 0.790 0.927 0.370 -0.1656 0.2140 -0.4955 8SOL N2 23 1.023 0.971 0.482 -0.0542 -0.3398 -0.5284 8SOL C3 24 0.919 0.951 0.432 0.2663 -0.0404 -0.4534 9SOL Me1 25 2.660 3.284 0.170 0.1165 -0.0187 -0.4548 9SOL N2 26 2.446 3.437 0.165 0.3169 0.2811 0.2538 9SOL C3 27 2.542 3.369 0.167 0.7582 0.4227 -0.3191 10SOL Me1 28 0.606 2.136 2.236 -0.1700 0.1169 -0.4486 10SOL N2 29 0.365 2.185 2.143 -0.2002 0.2693 -0.2902 10SOL C3 30 0.472 2.163 2.184 0.0764 -0.2018 -0.4077 11SOL Me1 31 3.098 1.886 2.945 0.6580 -0.5774 0.0360 11SOL N2 32 3.081 1.765 2.712 -0.3073 -0.5825 0.1098 11SOL C3 33 3.088 1.819 2.815 0.1397 -0.3453 -0.4240 12SOL Me1 34 0.274 0.430 1.191 -0.0163 -0.2966 0.7135 12SOL N2 35 0.197 0.437 0.939 0.7950 -0.2593 0.4727 12SOL C3 36 0.231 0.434 1.051 -0.2526 -0.3414 0.2158 13SOL Me1 37 2.939 1.935 0.644 0.4131 -0.0086 0.1337 13SOL N2 38 2.886 1.733 0.803 0.0449 -0.3295 -0.3949 13SOL C3 39 2.910 1.823 0.732 -0.1891 0.1550 -0.1389 14SOL Me1 40 1.705 2.153 2.330 -0.2254 -0.4828 0.1526 14SOL N2 41 1.771 2.135 2.076 -0.5389 0.4956 0.0039 14SOL C3 42 1.742 2.143 2.189 -0.6542 0.0284 0.0820 15SOL Me1 43 1.341 1.129 0.508 0.1474 0.3091 0.1510 15SOL N2 44 1.590 1.083 0.579 0.0007 -0.1641 0.3291 15SOL C3 45 1.479 1.103 0.548 0.1488 -0.0451 0.1613 16SOL Me1 46 2.932 1.373 2.218 0.0672 0.3416 0.1491 16SOL N2 47 3.100 1.279 2.039 -0.3723 -0.0601 -0.0415 16SOL C3 48 3.025 1.321 2.118 -0.3345 0.0445 -0.0098 17SOL Me1 49 0.192 2.160 2.403 0.1646 0.5253 0.3896 17SOL N2 50 -0.064 2.203 2.362 0.2255 0.5721 0.0396 17SOL C3 51 0.050 2.184 2.380 -0.0715 0.2342 0.0404 18SOL Me1 52 0.253 1.529 1.350 -0.3700 -0.0659 -0.2336 18SOL N2 53 0.042 1.676 1.295 -0.2854 0.1955 0.1609 18SOL C3 54 0.136 1.610 1.320 0.1193 -0.0125 -0.2218 19SOL Me1 55 0.107 1.393 0.809 -0.1779 0.0475 0.1868 19SOL N2 56 0.313 1.447 0.964 0.0627 -0.0376 -0.1101 19SOL C3 57 0.221 1.423 0.895 -0.0885 0.1572 0.0359 20SOL Me1 58 0.365 1.439 0.171 -0.2206 0.2452 0.1484 20SOL N2 59 0.589 1.563 0.232 -0.1736 0.1003 0.2483 20SOL C3 60 0.489 1.508 0.205 0.0832 -0.1524 -0.0925 21SOL Me1 61 1.172 0.332 0.027 0.3474 -0.1434 -0.1373 21SOL N2 62 0.929 0.425 -0.012 0.6146 0.4689 -0.3191 21SOL C3 63 1.037 0.384 0.006 0.2549 -0.0374 -0.0938 22SOL Me1 64 1.891 1.718 1.685 -0.2720 0.1984 -0.2694 22SOL N2 65 2.033 1.787 1.895 -0.2944 0.0631 -0.2097 22SOL C3 66 1.970 1.757 1.802 0.4366 0.2651 0.0535 23SOL Me1 67 2.708 3.083 1.156 -0.2055 -0.7361 -0.2183 23SOL N2 68 2.880 3.088 1.356 -0.2921 -0.0424 -0.1528 23SOL C3 69 2.803 3.086 1.267 -0.0808 -0.6444 -0.2378 24SOL Me1 70 0.519 2.345 1.185 0.0641 -0.0611 0.1514 24SOL N2 71 0.370 2.548 1.260 -0.1859 -0.0139 -0.4819 24SOL C3 72 0.437 2.458 1.227 0.0558 -0.0992 -0.0866 25SOL Me1 73 0.627 0.024 2.459 0.2992 0.2158 0.0552 25SOL N2 74 0.789 0.034 2.253 0.3494 -0.1954 0.0729 25SOL C3 75 0.717 0.030 2.344 0.2266 -0.8397 -0.2365 26SOL Me1 76 2.405 0.198 1.269 -0.2879 -0.0167 0.1771 26SOL N2 77 2.343 0.095 1.503 -0.4392 -0.0140 0.1266 26SOL C3 78 2.370 0.141 1.399 -0.5519 -0.4065 -0.1455 27SOL Me1 79 2.213 2.158 1.492 -0.5366 -0.1962 0.3233 27SOL N2 80 1.994 2.014 1.513 -0.3633 -0.4523 0.3795 27SOL C3 81 2.092 2.078 1.504 -0.5527 -0.3361 -0.2174 28SOL Me1 82 0.719 2.714 1.197 -0.1572 0.3163 -0.1201 28SOL N2 83 0.860 2.610 1.394 -0.5228 0.0512 0.0018 28SOL C3 84 0.797 2.657 1.307 0.0202 0.1812 0.1806 29SOL Me1 85 1.843 0.418 1.734 -0.4116 0.5785 0.2948 29SOL N2 86 1.784 0.553 1.515 0.1121 0.6549 0.2077 29SOL C3 87 1.810 0.493 1.613 -0.2455 0.4809 0.2525 30SOL Me1 88 2.064 0.552 2.009 0.0000 0.0976 0.0994 30SOL N2 89 2.153 0.781 1.915 0.0707 -0.1898 -0.5370 30SOL C3 90 2.114 0.679 1.956 0.0169 0.0220 -0.2689 31SOL Me1 91 2.397 3.481 0.509 0.1874 0.1983 0.4418 31SOL N2 92 2.624 3.351 0.532 0.0788 -0.0432 0.1436 31SOL C3 93 2.523 3.409 0.522 0.3649 0.5698 -0.0199 32SOL Me1 94 2.515 1.181 0.898 -0.0622 -0.1477 0.1891 32SOL N2 95 2.555 1.326 1.114 -0.2236 0.2469 -0.0321 32SOL C3 96 2.537 1.261 1.018 0.1417 0.0851 -0.1510 33SOL Me1 97 0.117 2.400 3.128 0.4824 0.1906 0.7721 33SOL N2 98 0.124 2.650 3.048 -0.0902 -0.0508 -0.0334 33SOL C3 99 0.121 2.539 3.083 -0.0839 0.4305 0.3221 34SOL Me1 100 0.637 1.726 2.190 -0.3115 0.0865 0.4793 34SOL N2 101 0.527 1.540 2.041 0.1319 0.3299 -0.1562 34SOL C3 102 0.576 1.623 2.108 0.0564 -0.1610 0.2571 35SOL Me1 103 3.028 0.642 0.854 -0.5742 -0.6056 0.3116 35SOL N2 104 2.849 0.787 0.726 0.5122 0.4182 -0.0671 35SOL C3 105 2.929 0.722 0.783 0.2965 -0.1578 0.4755 36SOL Me1 106 2.270 2.177 0.111 -0.1454 0.7030 -0.5839 36SOL N2 107 2.255 2.421 0.208 0.2255 0.3513 0.3694 36SOL C3 108 2.262 2.313 0.165 0.5131 0.8031 -0.1568 37SOL Me1 109 3.147 0.070 3.066 0.5412 0.4753 -0.2865 37SOL N2 110 2.922 0.203 3.095 0.4023 0.4766 -1.3346 37SOL C3 111 3.022 0.144 3.082 0.2890 0.6533 -0.7758 38SOL Me1 112 1.549 0.892 1.939 -0.3682 0.1294 0.0541 38SOL N2 113 1.724 0.968 2.120 -0.2487 -0.1780 0.0654 38SOL C3 114 1.646 0.934 2.040 -0.1677 -0.3547 0.1034 39SOL Me1 115 0.685 0.403 2.203 0.2777 -0.2285 -0.5946 39SOL N2 116 0.840 0.581 2.088 0.2748 0.0443 -0.1769 39SOL C3 117 0.771 0.502 2.139 0.2801 0.2212 -0.2995 40SOL Me1 118 0.122 0.159 2.674 0.1312 0.0932 0.1019 40SOL N2 119 0.337 0.029 2.752 -0.0673 -0.2098 0.1496 40SOL C3 120 0.242 0.087 2.717 -0.1970 0.0121 -0.2685 41SOL Me1 121 1.182 2.438 3.276 0.1751 -0.2838 -0.4587 41SOL N2 122 1.264 2.248 3.114 -0.5900 -0.2613 -0.8756 41SOL C3 123 1.227 2.333 3.186 0.0387 0.0684 -0.5844 42SOL Me1 124 1.950 0.066 1.539 0.3868 -0.2926 -0.0896 42SOL N2 125 1.710 0.086 1.644 0.3350 0.3986 -0.3108 42SOL C3 126 1.817 0.078 1.598 0.3152 -0.1030 -0.4692 43SOL Me1 127 2.073 1.157 2.724 -0.2489 0.3553 0.4339 43SOL N2 128 2.163 1.336 2.554 0.0546 0.0268 0.2491 43SOL C3 129 2.123 1.256 2.630 0.2251 0.1506 0.3775 44SOL Me1 130 -0.048 1.686 2.630 -0.7333 0.1369 -0.0093 44SOL N2 131 0.097 1.905 2.615 0.0229 -0.3546 -0.0999 44SOL C3 132 0.032 1.807 2.622 -0.1318 -0.2689 -0.3989 45SOL Me1 133 2.739 1.447 0.170 0.1192 0.0568 0.4038 45SOL N2 134 2.972 1.367 0.078 -0.1072 -0.0794 -0.0537 45SOL C3 135 2.868 1.403 0.119 0.0440 -0.3507 0.1786 46SOL Me1 136 2.990 3.245 2.038 0.2596 0.1583 0.0963 46SOL N2 137 2.821 3.046 2.075 -0.0154 0.4225 0.2630 46SOL C3 138 2.896 3.135 2.059 0.1078 0.5008 0.2129 47SOL Me1 139 3.278 2.245 0.881 -0.4638 -0.0292 -0.2887 47SOL N2 140 3.241 1.999 0.964 0.3269 -0.1853 -0.3891 47SOL C3 141 3.257 2.108 0.927 0.2192 0.0838 -0.4286 48SOL Me1 142 0.793 2.617 2.872 -0.1268 0.0613 0.0069 48SOL N2 143 0.820 2.632 3.133 0.4330 0.3290 -0.0671 48SOL C3 144 0.808 2.625 3.017 0.2096 -0.2483 -0.0725 49SOL Me1 145 2.416 1.107 2.619 -0.2465 -0.2741 -0.1657 49SOL N2 146 2.600 0.945 2.714 -0.1810 -0.2002 -0.1668 49SOL C3 147 2.518 1.017 2.672 -0.2025 -0.1268 -0.0547 50SOL Me1 148 0.115 0.103 0.143 0.0713 -0.7084 -0.1153 50SOL N2 149 0.001 -0.090 0.282 0.4021 -0.4225 0.5455 50SOL C3 150 0.052 -0.004 0.221 -0.0449 -0.2416 0.1228 51SOL Me1 151 1.648 0.222 0.011 0.1530 -0.0709 0.0557 51SOL N2 152 1.460 0.115 0.160 0.3448 0.0058 0.3590 51SOL C3 153 1.544 0.163 0.094 0.2746 -0.2774 0.2053 52SOL Me1 154 1.716 3.472 2.388 -0.5673 -0.1344 0.0090 52SOL N2 155 1.651 3.340 2.170 0.2652 -0.3773 -0.1079 52SOL C3 156 1.680 3.399 2.267 -0.0622 -0.5114 0.4289 53SOL Me1 157 0.245 0.800 2.968 0.3297 -0.4038 -0.1218 53SOL N2 158 0.392 0.761 2.754 0.3226 0.3276 -0.2604 53SOL C3 159 0.326 0.778 2.849 -0.2338 0.1723 -0.6573 54SOL Me1 160 0.726 1.386 2.758 0.3402 -0.0076 0.1347 54SOL N2 161 0.943 1.530 2.796 0.2626 0.1923 -0.1804 54SOL C3 162 0.847 1.466 2.779 -0.0114 0.1395 -0.1699 55SOL Me1 163 0.803 1.157 1.541 -0.2935 0.6009 0.0324 55SOL N2 164 1.027 1.239 1.651 -0.1486 0.2930 -0.0455 55SOL C3 165 0.928 1.202 1.602 -0.3950 0.7258 -0.1448 56SOL Me1 166 2.752 0.957 2.993 0.2724 -0.3840 0.1601 56SOL N2 167 2.987 1.075 3.008 0.1710 -0.2406 0.6443 56SOL C3 168 2.883 1.023 3.001 0.3595 -0.3623 0.4232 57SOL Me1 169 0.873 1.882 1.259 -0.7571 -0.2440 -0.6108 57SOL N2 170 0.819 1.638 1.338 0.5444 -0.1712 0.5485 57SOL C3 171 0.843 1.747 1.303 0.2430 -0.2943 0.0283 58SOL Me1 172 2.772 0.249 0.692 -0.2941 -0.3667 -0.0495 58SOL N2 173 2.620 0.363 0.510 -0.1379 0.1333 0.1323 58SOL C3 174 2.688 0.312 0.591 -0.1124 0.0518 -0.3715 59SOL Me1 175 1.427 0.934 2.325 0.3002 -0.3987 -0.1083 59SOL N2 176 1.303 1.030 2.537 0.3731 0.1427 -0.3107 59SOL C3 177 1.358 0.987 2.442 0.6292 -0.0921 0.2750 60SOL Me1 178 2.935 3.052 0.134 -0.0923 -0.4217 0.5575 60SOL N2 179 3.184 3.136 0.129 0.0796 -0.9696 0.0174 60SOL C3 180 3.073 3.099 0.131 -0.2289 -0.2270 0.1313 61SOL Me1 181 2.319 0.721 3.428 -0.1092 -0.2760 0.1689 61SOL N2 182 2.170 0.687 3.214 0.2776 0.4918 -0.2232 61SOL C3 183 2.236 0.702 3.309 -0.0980 0.1654 0.4882 62SOL Me1 184 0.488 2.852 2.594 0.0168 -0.0823 0.2336 62SOL N2 185 0.740 2.842 2.519 -0.1570 0.2797 -0.3913 62SOL C3 186 0.628 2.846 2.553 -0.2378 0.1862 -0.3228 63SOL Me1 187 0.314 0.946 2.419 -0.7152 -0.0911 -0.7025 63SOL N2 188 0.540 0.970 2.552 -0.9726 -0.0495 -0.2693 63SOL C3 189 0.439 0.959 2.493 0.0370 0.1634 -0.1957 64SOL Me1 190 0.054 3.121 1.820 0.1929 0.4456 -0.4591 64SOL N2 191 0.173 3.070 2.049 -0.5009 0.2259 -0.1460 64SOL C3 192 0.120 3.093 1.947 0.0591 0.4179 0.0446 65SOL Me1 193 2.375 2.733 2.683 -0.0086 -0.0792 -0.1904 65SOL N2 194 2.636 2.701 2.696 0.0626 0.4267 -0.0974 65SOL C3 195 2.520 2.715 2.690 0.2425 0.2689 -0.1780 66SOL Me1 196 1.143 0.501 1.952 0.1171 0.1633 0.1845 66SOL N2 197 1.081 0.578 1.708 0.0836 -0.1222 0.0917 66SOL C3 198 1.109 0.544 1.817 0.0368 0.0808 0.0015 67SOL Me1 199 1.364 0.915 1.180 -0.4332 -0.2473 0.1466 67SOL N2 200 1.545 0.751 1.083 0.3167 0.1409 0.8780 67SOL C3 201 1.465 0.824 1.126 0.0523 -0.3231 -0.1130 68SOL Me1 202 1.907 0.426 0.143 -0.3957 -0.2885 0.2322 68SOL N2 203 1.974 0.659 0.246 0.0876 -0.2555 -0.1457 68SOL C3 204 1.944 0.555 0.200 0.5659 0.1222 0.5355 69SOL Me1 205 1.390 3.103 3.162 -0.2579 0.4856 0.1558 69SOL N2 206 1.357 3.194 2.917 0.0047 0.2251 0.0147 69SOL C3 207 1.372 3.153 3.026 0.0352 -0.2178 0.1546 70SOL Me1 208 2.850 0.622 2.111 0.3552 -0.1765 0.0484 70SOL N2 209 2.904 0.376 2.188 0.1099 -0.1649 0.2595 70SOL C3 210 2.880 0.485 2.154 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Me1 1567 2.270 2.410 0.949 -0.0670 -0.5208 -0.3885 523SOL N2 1568 2.530 2.394 0.908 0.0023 -0.3837 -0.0081 523SOL C3 1569 2.414 2.401 0.926 -0.2059 -0.2195 -0.2961 524SOL Me1 1570 1.350 0.745 0.460 -0.3068 0.2086 0.3205 524SOL N2 1571 1.532 0.675 0.636 0.1330 -0.1547 -0.2818 524SOL C3 1572 1.451 0.706 0.558 -0.0711 -0.0674 -0.3059 525SOL Me1 1573 1.027 0.438 3.106 -0.0757 0.0577 0.1843 525SOL N2 1574 0.775 0.376 3.061 -0.1415 0.4224 0.0429 525SOL C3 1575 0.887 0.404 3.081 0.0224 0.0300 -0.0641 526SOL Me1 1576 0.847 1.747 0.580 0.1583 -0.1857 0.0988 526SOL N2 1577 0.859 1.896 0.796 0.0090 0.0900 -0.0760 526SOL C3 1578 0.854 1.830 0.700 0.0241 -0.3867 0.0843 3.44434 3.44434 3.44434 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 regressiontests-2026.2/complex/acetonitrilRF/grompp.mdp000066400000000000000000000246541510733302300233020ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: mark (1302) ; On host: amd2 ; At date: Wed Dec 19 13:43:15 2012 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = -I../top ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0.0 dt = 0.002 nsteps = 20 ; For exact run continuation or redoing part of a run init_step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 1 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld-seed = 1993 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 0.001 emstep = 0.1 ; Max number of iterations in relax-shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 200 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 20 nstvout = 20 nstfout = 20 ; Output frequency for energies to log file and energy file nstlog = 0 nstcalcenergy = 1 nstenergy = 1 ; Output frequency and precision for .xtc file nstxtcout = 0 xtc_precision = 200 ; This selects the subset of atoms for the .xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; Selection of energy groups energygrps = SOL ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) cutoff-scheme = Verlet ; nblist update frequency nstlist = 5 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-drift = 0.005 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 1 ; long-range cut-off for switched potentials rlistlong = -1 nstcalclr = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = reaction-field coulomb-modifier = Potential-shift-Verlet rcoulomb-switch = 0 rcoulomb = 1 ; Relative dielectric constant for the medium and the reaction field epsilon_r = 1 epsilon_rf = 2.8 ; Method for doing Van der Waals vdw-type = Cut-off vdw-modifier = Potential-shift-Verlet ; cut-off lengths rvdw-switch = 0 rvdw = 1 ; Apply long range dispersion corrections for Energy and Pressure DispCorr = ENerPres ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Seperate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 10 fourier_ny = 10 fourier_nz = 10 ; EWALD/PME/PPPM parameters pme_order = 4 ewald_rtol = 1e-05 ewald_geometry = 3d epsilon_surface = 0 optimize_fft = no ; IMPLICIT SOLVENT ALGORITHM implicit_solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb_algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 0 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 0 ; Dielectric coefficient of the implicit solvent gb-epsilon-solvent = 80 ; Salt concentration in M for Generalized Born models gb_saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa-surface-tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling tcoupl = Berendsen nsttcouple = 5 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc_grps = System ; Time constant (ps) and reference temperature (K) tau_t = 0.1 ref_t = 298 ; pressure coupling Pcoupl = No Pcoupltype = Isotropic nstpcouple = 5 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 1 compressibility = ref_p = 1.0 1.0 1.0 ; Scaling of reference coordinates, No, All or COM refcoord-scaling = No ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = no ; Number of time points to use for specifying annealing in each group annealing-npoints = ; List of times at the annealing points for each group annealing-time = ; Temp. at each annealing point, for each group. annealing-temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen_vel = no gen_temp = 300.0 gen_seed = 173529 ; OPTIONS FOR BONDS constraints = all-bonds ; Type of constraint algorithm constraint-algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = yes ; Relative tolerance of shake shake-tol = 1e-04 ; Highest order in the expansion of the constraint coupling matrix lincs-order = 4 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 1 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp-excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype = wall-density = wall-ewald-zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant-force pull = no ; ENFORCED ROTATION ; Enforced rotation: No or Yes rotation = no ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Equal ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre_fc = 200 disre_tau = 1.25 ; Output frequency for pair distances to energy file nstdisreout = 20 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 0 ; Free energy variables free_energy = no couple-moltype = couple-lambda0 = vdw-q couple-lambda1 = vdw-q couple-intramol = no init_lambda = 0.0 init-lambda-state = 0 delta-lambda = 0 nstdhdl = 100 fep-lambdas = mass-lambdas = coul-lambdas = vdw-lambdas = bonded-lambdas = restraint-lambdas = temperature-lambdas = init-lambda-weights = dhdl-print-energy = no sc-alpha = 0 sc-power = 0 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; simulated tempering variables simulated-tempering = no simulated-tempering-scaling = geometric sim-temp-low = 300 sim-temp-high = 300 ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = E-xt = E-y = E-yt = E-z = E-zt = ; AdResS parameters adress = no ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 regressiontests-2026.2/complex/acetonitrilRF/no-nb-gpu-support000066400000000000000000000000001510733302300245060ustar00rootroot00000000000000regressiontests-2026.2/complex/acetonitrilRF/reference_d.edr000066400000000000000000000170701510733302300242230ustar00rootroot00000000000000& LJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPres. DCbarPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-System_ R?`bM »h?Y.X Ŋe6XRnh@>#h#h@tnr@7\@rHSS}<:z0@[h5dm¿@czi)dm˜@5M`adF@cziad@EhV@}-u@h欒b^8 @hs@xin|@X KcUb^8 @X Kd_@2 4'c@tnr@7?_ R?`bM?`bM ½mY.X Ŋ 2 i؜@Y"H^@t\\@qq<UpKA@WVyNd}@gR'd@y`jdW @gR'dW "@@{9!n@g:ehʂ@g:q@w<*s@\+ Sehʂv@\+ S@1R*]Xf_'Ʌ@t\?q9D_ R?pbM?`bM ¿#Y.X ʼni˂ @!ѺQJO@tG09(\@r?;׀<@h@mRf6dtE+c[ @evVFdtE+c[j@3?i f# @evV~f#@73:@|G@g!d=@g!@wX@`½gd=s@`½g}@B0nz@tG09(?_ R?xtj~?`bM ¾&HY.X ʼns&ii@dvt \L@tFD&\@rgn<ì/ߟF@o!}kHbؽ(@e;1bbؽ@i'9 Ī@e;1bi'9 A@HF*3@zDhCb7@fMz}y6d?R<=@fMz}y6>@w^B@b9*Z'@tAs*4\@rP@d~6Ka5q@S~/ @tAs*4?_ R?zG{?`bM ºu=աY.X ʼnNgwC@A9@t8m\@r66 "*@hDݡdF <@hDn@a^Y{^q:M@sI?_ R?bM?`bM «Y.X ňsޕ_W,@#:7=-N@s^"\@uD8|=<_E@8&:mZml@b1ZڅmZmm@/l%qh]ia@b1Zqh]i5@r.@{`߱,@nbXZ?@nʙ@zq/{@jo2 bXZ@jo2 <@b d)"@s^"?_ R?nO< ?`bM £vrY.X ň4wp[guZ@֧u6@st=\@vZ}<Úx!@'oal>n48@`~n48@ւgqtG"`@`~$qtG"`@a^@}?gS@oJa&@oJ@|h_nq@k/cXma&@k/cX(@d48<R+@st=?_ R?zG{ ?`bM šL!Y.X ň I~pVX@O&(&ɔ=@s Vq\@xPu<ñ!,@mhp0@`OQp1N@=.֦q561s@`Oq561@Ս@0 @q$ x`ι @q$ @~K!@k꓎ǥ`ι @k꓎C@hOQ̛@s Vq?_ R?+ I ?`bM (|KY.X ŇbRM~j@]ѨIXg(@sSD[\@{VVh<9Z@~سK@q{35@]@rQpKG?_ R?nO<?`bM : ^eY.X ň|[&#M@4XGԃ"^td@rv\@kP X<0m<4$宩uFp@3+ 0uFp`mg+/flR@3+ 0fl@jr/\@ 7@tTC.n@tV@EUU}@c!8'C.r@c!8@GM5i@@rv?_ R?tj~?`bM ,@Y.X ňn] @0 @4h'Di~pYb@rP@3r\@E<22^)\={u+v 5ckku+vlVQNU"@t3swg@7T2@c;wf!>QNU&P@c;wf!@x<oUt@rP@3r?_ R?zG{?`bM n9?:>Y.X ňxt ˿g@אdAP[;W@r*)pJ3\@{Xvltzu)!_"u)!bt;I c}t_c}sD@2\&@T5!@t'>`Ah@t'@k}JY@a7r?>`A@a7r @䏑)u. @r*)pJ3?regressiontests-2026.2/complex/acetonitrilRF/reference_d.log000066400000000000000000000500541510733302300242310ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2023-dev-20220615-b6691e587c (double precision) (-: Copyright 1991-2023 The GROMACS Authors. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. Current GROMACS contributors: Mark Abraham Andrey Alekseenko Cathrine Bergh Christian Blau Eliane Briand Kevin Boyd Oliver Fleetwood Stefan Fleischmann Vytas Gapsys Gaurav Garg Gilles Gouaillardet Alan Gray Victor Holanda M. Eric Irrgang Joe Jordan Christoph Junghans Prashanth Kanduri Sebastian Kehl Sebastian Keller Carsten Kutzner Magnus Lundborg Pascal Merz Dmitry Morozov Szilard Pall Roland Schulz Michael Shirts David van der Spoel Alessandra Villa Sebastian Wingbermuehle Artem Zhmurov Previous GROMACS contributors: Emile Apol Rossen Apostolov James Barnett Herman J.C. Berendsen Par Bjelkmar Viacheslav Bolnykh Aldert van Buuren Carlo Camilloni Rudi van Drunen Anton Feenstra Gerrit Groenhof Bert de Groot Anca Hamuraru Vincent Hindriksen Aleksei Iupinov Dimitrios Karkoulis Peter Kasson Jiri Kraus Per Larsson Justin A. Lemkul Viveca Lindahl Erik Marklund Pieter Meulenhoff Vedran Miletic Teemu Murtola Sander Pronk Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Coordinated by the GROMACS project leaders: Paul Bauer, Berk Hess, and Erik Lindahl GROMACS: gmx mdrun, version 2023-dev-20220615-b6691e587c (double precision) Executable: /home/hess/gmx_main/build/reference/bin/gmx_d Data prefix: /home/hess/gmx_main (source tree) Working dir: /data/hess/regressiontests/complex/acetonitrilRF Process ID: 13895 Command line: gmx_d mdrun -deffnm reference_d GROMACS version: 2023-dev-20220615-b6691e587c GIT SHA1 hash: b6691e587c6496ab836a0b66649ece915e368a9c Precision: double Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/cc GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/c++ GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 processing units Hardware detected on host tcbl10.scilifelab.se: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz Family: 6 Model: 63 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Packages, cores, and logical processors: [indices refer to OS logical processors] Package 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] CPU limit set by OS: -1 Recommended max number of threads: 12 Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 1 bd-fric = 0 ld-seed = 1993 emtol = 0.001 emstep = 0.1 niter = 20 fcstep = 0 nstcgsteep = 200 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 0 nstcalcenergy = 1 nstenergy = 1 nstxout-compressed = 0 compressed-x-precision = 200 cutoff-scheme = Verlet nstlist = 5 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1.004 coulombtype = Reaction-Field coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1 epsilon-r = 1 epsilon-rf = 2.8 vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1 DispCorr = EnerPres table-extension = 1 fourierspacing = 0.12 fourier-nx = 10 fourier-ny = 10 fourier-nz = 10 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = Berendsen nsttcouple = 5 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = 5 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = true shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Equal disre-mixed = false dr-fc = 200 dr-tau = 1.25 nstdisreout = 20 orire-fc = 0 orire-tau = 0 nstorireout = 0 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 2627 ref-t: 298 tau-t: 0.1 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 5 to 50, rlist from 1.004 to 1.094 When checking whether update groups are usable: Domain decomposition is not active, so there is no need for update groups The combination of rlist and box size prohibits the use of update groups NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical cpu stride of 2 System total charge: 0.000 Reaction-Field: epsRF = 2.8, rc = 1, krf = 0.272727, crf = 1.27273, epsfac = 138.935 The electrostatics potential has its minimum at r = 1.2239 Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00 Long Range LJ corr.: 5.1176e-03 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on common platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 50 steps, buffer 0.094 nm, rlist 1.094 nm inner list: updated every 4 steps, buffer 0.003 nm, rlist 1.003 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 50 steps, buffer 0.125 nm, rlist 1.125 nm inner list: updated every 4 steps, buffer 0.005 nm, rlist 1.005 nm Using Geometric Lennard-Jones combination rule Removing pbc first time Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 526 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak Molecular dynamics with coupling to an external bath J. Chem. Phys. 81 (1984) pp. 3684-3690 -------- -------- --- Thank You --- -------- -------- There are: 1052 Atoms There are: 526 VSites Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 5.36e-16 Initial temperature: 326.676 K Started mdrun on rank 0 Thu Jun 16 10:06:45 2022 Step Time 0 0.00000 Energies (kJ/mol) LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. -9.59141e+03 -1.30228e+03 -1.10288e+04 -2.19225e+04 3.57012e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.83524e+04 -1.83524e+04 3.26903e+02 -5.30860e+02 2.92520e+02 Constr. rmsd 5.50768e-16 Step Time 20 0.04000 Writing checkpoint, step 20 at Thu Jun 16 10:06:46 2022 Energies (kJ/mol) LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. -9.27886e+03 -1.30228e+03 -1.10259e+04 -2.16071e+04 3.17404e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.84330e+04 -1.83518e+04 2.90635e+02 -5.30860e+02 1.00742e+03 Constr. rmsd 5.40156e-16 Energy conservation over simulation part #1 of length 0.04 ps, time 0 to 0.04 ps Conserved energy drift: 8.60e-03 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 21 frames Energies (kJ/mol) LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. -9.49091e+03 -1.30228e+03 -1.10254e+04 -2.18186e+04 3.40889e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.84097e+04 -1.83503e+04 3.12140e+02 -5.30860e+02 5.00820e+02 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) 4.05386e+02 -2.56246e+02 1.11592e+02 -2.56246e+02 4.08594e+02 -2.18316e+02 1.11592e+02 -2.18316e+02 7.46315e+02 Pressure (bar) 5.95639e+02 2.61298e+02 -1.20267e+02 2.61298e+02 5.97741e+02 1.74581e+02 -1.20267e+02 1.74581e+02 3.09080e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.283722 2.553 0.6 NxN RF Elec. + LJ [V&F] 7.294392 393.897 96.7 NxN RF Electrostatics [V&F] 0.207144 7.457 1.8 Shift-X 0.001578 0.009 0.0 Virial 0.034083 0.613 0.2 Stop-CM 0.034716 0.347 0.1 Calc-Ekin 0.034716 0.937 0.2 Lincs 0.012098 0.726 0.2 Constraint-V 0.023144 0.208 0.1 Constraint-Vir 0.011046 0.265 0.1 Virtual Site 2 0.011046 0.254 0.1 ----------------------------------------------------------------------------- Total 407.269 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Vsite constr. 1 1 21 0.002 0.006 0.2 Neighbor search 1 1 1 0.016 0.052 2.0 Force 1 1 21 0.507 1.674 65.4 NB X/F buffer ops. 1 1 41 0.001 0.004 0.1 Vsite spread 1 1 21 0.003 0.011 0.4 Write traj. 1 1 2 0.207 0.682 26.7 Update 1 1 21 0.003 0.010 0.4 Constraints 1 1 23 0.019 0.061 2.4 Rest 0.017 0.057 2.2 ----------------------------------------------------------------------------- Total 0.775 2.558 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.775 0.775 99.9 (ns/day) (hour/ns) Performance: 4.681 5.128 Finished mdrun on rank 0 Thu Jun 16 10:06:46 2022 regressiontests-2026.2/complex/acetonitrilRF/reference_d.tpr000066400000000000000000002331701510733302300242570ustar00rootroot00000000000000%$VERSION 2023-dev-20220615-b6691e587crelease*5@ !Bo@ !Bo@ !Bo SOLMe1CMON2NOOC3COOCh3cnSystemWaterrest %%%%%%%%%>B@(??QTj>??vQ$6>):g?xi%K)>Ok%?vQ$6>):g?aHH>C4e ?c=Q5{>@?xi%K)>Ok%?c=Q5{>@?e Oȕ0>Ф?EA.?zG{@5?GzH@5?GzH@4ٙ@4ٙ? =p? =p     * ? =p@@ GzH?r ě?Gz@ dZ1?E?`A7K@ `A7L?\(@nO;??`A7L@^5?|?S?o@I^5?}?`A7K@ S?\(\?Q@ ?|hs?ָQ?7KƧ@ ;dZ?ڏ\(?ə@ =p?;dZ@ ^5?|@ xF@+ J@A7Kƨ@ zG@tj~@n?XbM?Q?vȴ9X?E?7KƧ?=p =?tj~?j~#?(\)@n?r ě@ěS@^5?|?A7Kƨ@7KƧ@?QR@lC??|hs@ffffff?E?1&x@zG{?hr!?tj~@O;dZ?Gz?GzH?lD?׮zG?^5?|?nO?+ ?hr Ĝ?nO;?ۥS@GzH@ E?\(@hr @ ~"?Q@Vt@ E?`A7K?dZ1@+ J@S?\(\@zG{@$/?5?|h@M@xF@ȴ9Xb?-V@\(@S?=p =@-V@9XbN?vȴ@Q?щ7KƧ?ۅQ?Vu?7KƧ?+? 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S`)N&?XW5ϒ@:={Y:5#As]5 @T NTn @Mt=@YHI8+91ʒ3MZ G@[*>P{I錂cSug qn@dLO@YZ F;H6@L*Xik\Y&@QAտ@z.diat8l@LΟ:`Tk@IM@b.@> %J@v?:@YQj*?X|@C6`uq"@5>@N("S5Q=-@JUo@1 s@ W@g Xcv@AtUXX0v˻=@e!>@4)I@\NL@GA[p@^pt@U&]@H` @`/Fm.vs:Dgܛd@Kh@SmOP@C'ܭ`@僜W[tƸ$wTR@g&jLDPa$qsL@gi/@PNqcwP"8.].XA]? @Qk%*@N]]Y[Ϋ<\K e>|cne@HNCmQ)/ajNtcE@@[Fv @Jc@[Z@qћMt@XjZQ,_~sͳ0@3Q@Bm@@[x@^ahl$@>ͨ8F]?`U}=;2VQ[o_3`Ez/H/br!o>ڱ@|$K@SsM#@M#L"XT@aгmhy_vhHZZe@;`ıȊ@D &@Ra+;@apB $@IB=~V j/@KlO@DcQl7@L-nkZ@Jjܔ@a9Iv@X~B2kZ@L}yL3)k@eFqڼv luU@Rf#@[)Hv@f=҇G}f@B[g=FඛyMV@] ?9aHdWtfE3pnn4vyjBH82`@XW+ٗe@\Sü@ZOd@UrnRYi@^;6!+|V@]&nX regressiontests-2026.2/complex/acetonitrilRF/reference_d.warn000066400000000000000000000003551510733302300244160ustar00rootroot00000000000000WARNING 1 [file grompp.mdp]: The Berendsen thermostat does not generate the correct kinetic energy distribution, and should not be used for new production simulations (in our opinion). We would recommend the V-rescale thermostat. regressiontests-2026.2/complex/acetonitrilRF/reference_s.edr000066400000000000000000000115441510733302300242420ustar00rootroot00000000000000& LJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPres. DCbarPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-SystemЕR?`bM ݟĢ,SƫDE_!Ə`Ə`Cs CZo4DZ$C-XD$CCAOO'qCAOCC#'qC#1BćFC ?ЕR?zG{?`bM HĢ,Hƫ;E\ ƏvƏ`C C4D#4gC4$J4D8"fT{C4$?fTxD&CCJ\-:#CJtCC0V-:C0VB ăgC?ЕR?tj~?`bM LĢ,Fƫ*E[xƏƏE C C\44sD/QkC(QD+|)C(r|)Dp\CCa=Y#Ca=C͵xCCW#CCIC"oTC?~ЕR?1&y?`bM ^Ģ,E8ƫZEY/ƏtƏ`C C;34UD*_ C(_D&H{C({Ds5C„Cl\$Cl\CCD<$CDC (4xcC?ЕR?bM?`bM XĢ,CƪEYƏxƏ`C C.4+DkZC:kZLDÈC;ÈDp{CzCuTCuC׵CWCW1Cu|ԟC?ЕR?nO< ?`bM Ģ,Aƪ8EXƏYƏ`CP Cw4^Dw CoLw >DhÈCoÈDkCC~ :C~CCY CYC!ԛāZCP?ЕR?zG{ ?`bM Ģ,@YƪEWƏFƏ`C Cş}4|DzÇE~CHaÇE_D ÉOCI ÉUD^uCC- CC&UC\_v{C\_CGF}eC?ЕR?+ I ?`bM Ģ,?ƪ(EU;7ƏƏNC2 CJ4UC0ËB|ËCÁAB|Á:DPTDCȫ.CDdCQ8 -CQ8Cr.unC2?WaЕR?tj~ ?`bM 2RĢ,?ƪeyESXTƏnƏ`iC C4CJÖB$Ö=C\v1B㑢v03D@D CCUDCHCHYC]3rC?ЕR?vȴ: ?`bM nĢ,?yƪ7EQƏhƏ`cC D47CMPÛ]BBÛ^CA~yB~xD& D CPȈ)CPDCPrȈCPr$C?Y+C?ЕR?1&y?`bM u-Ģ,?ƪEPdƏ]Ə`XC DO4ACÙ"B2ÙCkjB3jDD'ICgCgD03CACAC׺^C?ЕR?Q?`bM Ģ,@lƩԈENƏ*Ə`%CA D%ٝ4Cià:Bà:C[ٗB[C8D0Cv¬OCvDC C7kg¬C7jCSCA?ЕR?bM?`bM Ģ,A7ƩEMƏ&Ə[C8 D44&Cä4Biä4BEPxBh8PwnC TD@=Cd¡CdDQC/}¡ C/D 9XKC8?EЕR?hr Ĝ?`bM ;Ģ,B ƩkEKJƐ6Ə_C DD 74;BXçsB<çs41`>B>>CDLU@Cƒ(CDbC"ƒC"D$zHC?ЕR?nO<?`bM .Ģ,CƩ6EIƐ6Ə_C DU4G$ì#1@ì#00>@.p0CV(D\cC6`C6MDr?Cr7CD27PC?ЕR?tj~?`bM eĢ,EƩEG9ƐƏ_C Dh4[éU@éULb0Z: 0YBBDomCڛCnDtC*+C)DFǻ.nqC?ЕR?zG{?`bM qĢ,GƨEF`ƐƏ_CQ| D{4Vh5éPéåx,@,MA@D*C}1CDkC JC DW*;eCQ|?regressiontests-2026.2/complex/acetonitrilRF/reference_s.log000066400000000000000000000500121510733302300242420ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2023-dev-20220615-b6691e587c (-: Copyright 1991-2023 The GROMACS Authors. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. Current GROMACS contributors: Mark Abraham Andrey Alekseenko Cathrine Bergh Christian Blau Eliane Briand Kevin Boyd Oliver Fleetwood Stefan Fleischmann Vytas Gapsys Gaurav Garg Gilles Gouaillardet Alan Gray Victor Holanda M. Eric Irrgang Joe Jordan Christoph Junghans Prashanth Kanduri Sebastian Kehl Sebastian Keller Carsten Kutzner Magnus Lundborg Pascal Merz Dmitry Morozov Szilard Pall Roland Schulz Michael Shirts David van der Spoel Alessandra Villa Sebastian Wingbermuehle Artem Zhmurov Previous GROMACS contributors: Emile Apol Rossen Apostolov James Barnett Herman J.C. Berendsen Par Bjelkmar Viacheslav Bolnykh Aldert van Buuren Carlo Camilloni Rudi van Drunen Anton Feenstra Gerrit Groenhof Bert de Groot Anca Hamuraru Vincent Hindriksen Aleksei Iupinov Dimitrios Karkoulis Peter Kasson Jiri Kraus Per Larsson Justin A. Lemkul Viveca Lindahl Erik Marklund Pieter Meulenhoff Vedran Miletic Teemu Murtola Sander Pronk Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Coordinated by the GROMACS project leaders: Paul Bauer, Berk Hess, and Erik Lindahl GROMACS: gmx mdrun, version 2023-dev-20220615-b6691e587c Executable: /home/hess/gmx_main/build/reference/bin/gmx Data prefix: /home/hess/gmx_main (source tree) Working dir: /data/hess/regressiontests/complex/acetonitrilRF Process ID: 23267 Command line: gmx mdrun -deffnm reference_s GROMACS version: 2023-dev-20220615-b6691e587c GIT SHA1 hash: b6691e587c6496ab836a0b66649ece915e368a9c Precision: mixed Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/cc GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/c++ GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 processing units Hardware detected on host tcbl10.scilifelab.se: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz Family: 6 Model: 63 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Packages, cores, and logical processors: [indices refer to OS logical processors] Package 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] CPU limit set by OS: -1 Recommended max number of threads: 12 Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 1 bd-fric = 0 ld-seed = 1993 emtol = 0.001 emstep = 0.1 niter = 20 fcstep = 0 nstcgsteep = 200 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 0 nstcalcenergy = 1 nstenergy = 1 nstxout-compressed = 0 compressed-x-precision = 200 cutoff-scheme = Verlet nstlist = 5 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1.004 coulombtype = Reaction-Field coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1 epsilon-r = 1 epsilon-rf = 2.8 vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1 DispCorr = EnerPres table-extension = 1 fourierspacing = 0.12 fourier-nx = 10 fourier-ny = 10 fourier-nz = 10 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = Berendsen nsttcouple = 5 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = 5 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = true shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Equal disre-mixed = false dr-fc = 200 dr-tau = 1.25 nstdisreout = 20 orire-fc = 0 orire-tau = 0 nstorireout = 0 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 2627 ref-t: 298 tau-t: 0.1 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 5 to 50, rlist from 1.004 to 1.094 When checking whether update groups are usable: Domain decomposition is not active, so there is no need for update groups The combination of rlist and box size prohibits the use of update groups NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical cpu stride of 2 System total charge: 0.000 Reaction-Field: epsRF = 2.8, rc = 1, krf = 0.272727, crf = 1.27273, epsfac = 138.935 The electrostatics potential has its minimum at r = 1.2239 Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00 Long Range LJ corr.: 5.1176e-03 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on common platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 50 steps, buffer 0.094 nm, rlist 1.094 nm inner list: updated every 4 steps, buffer 0.003 nm, rlist 1.003 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 50 steps, buffer 0.125 nm, rlist 1.125 nm inner list: updated every 4 steps, buffer 0.005 nm, rlist 1.005 nm Using Geometric Lennard-Jones combination rule Removing pbc first time Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 526 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak Molecular dynamics with coupling to an external bath J. Chem. Phys. 81 (1984) pp. 3684-3690 -------- -------- --- Thank You --- -------- -------- There are: 1052 Atoms There are: 526 VSites Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 3.21e-07 Initial temperature: 326.676 K Started mdrun on rank 0 Wed Jun 15 12:09:53 2022 Step Time 0 0.00000 Energies (kJ/mol) LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. -9.59141e+03 -1.30228e+03 -1.10288e+04 -2.19225e+04 3.57012e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.83523e+04 -1.83523e+04 3.26903e+02 -5.30860e+02 2.92707e+02 Constr. rmsd 3.25982e-07 Step Time 20 0.04000 Writing checkpoint, step 20 at Wed Jun 15 12:09:53 2022 Energies (kJ/mol) LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. -9.27886e+03 -1.30228e+03 -1.10259e+04 -2.16071e+04 3.17406e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.84330e+04 -1.83518e+04 2.90637e+02 -5.30860e+02 1.00773e+03 Constr. rmsd 3.15420e-07 Energy conservation over simulation part #1 of length 0.04 ps, time 0 to 0.04 ps Conserved energy drift: 8.63e-03 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 21 frames Energies (kJ/mol) LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. -9.49091e+03 -1.30228e+03 -1.10254e+04 -2.18186e+04 3.40890e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.84097e+04 -1.83503e+04 3.12141e+02 -5.30860e+02 5.00908e+02 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) 4.05173e+02 -2.56275e+02 1.11506e+02 -2.56274e+02 4.08544e+02 -2.18344e+02 1.11507e+02 -2.18343e+02 7.46265e+02 Pressure (bar) 5.95819e+02 2.61322e+02 -1.20193e+02 2.61322e+02 5.97781e+02 1.74604e+02 -1.20194e+02 1.74603e+02 3.09125e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.283722 2.553 0.6 NxN RF Elec. + LJ [V&F] 7.294392 393.897 96.7 NxN RF Electrostatics [V&F] 0.207144 7.457 1.8 Shift-X 0.001578 0.009 0.0 Virial 0.034083 0.613 0.2 Stop-CM 0.034716 0.347 0.1 Calc-Ekin 0.034716 0.937 0.2 Lincs 0.012098 0.726 0.2 Constraint-V 0.023144 0.208 0.1 Constraint-Vir 0.011046 0.265 0.1 Virtual Site 2 0.011046 0.254 0.1 ----------------------------------------------------------------------------- Total 407.269 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Vsite constr. 1 1 21 0.002 0.006 0.3 Neighbor search 1 1 1 0.017 0.055 2.3 Force 1 1 21 0.470 1.550 66.4 NB X/F buffer ops. 1 1 41 0.001 0.004 0.2 Vsite spread 1 1 21 0.003 0.011 0.5 Write traj. 1 1 2 0.176 0.582 24.9 Update 1 1 21 0.003 0.010 0.4 Constraints 1 1 23 0.018 0.061 2.6 Rest 0.017 0.055 2.4 ----------------------------------------------------------------------------- Total 0.707 2.333 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.706 0.707 99.9 (ns/day) (hour/ns) Performance: 5.134 4.675 Finished mdrun on rank 0 Wed Jun 15 12:09:53 2022 regressiontests-2026.2/complex/acetonitrilRF/reference_s.tpr000066400000000000000000001200101510733302300242620ustar00rootroot00000000000000%$VERSION 2023-dev-20220615-b6691e587crelease*@\p@\p@\p SOLMe1CMON2NOOC3COOCh3cnSystemWaterrest %%%%%%%%%>B@(?It$> A>=qA>=qAA>>     * ?R@@J=q?ӕ? =@S"?ߝ? @O+?Tz@3t>ff?G+@">?MV@*M> @U/>H>\)@I>> I@N>z>L@^R?@J@Sƨ@9@B J@X@@F??h>sF?ϝ?)^>Q?ԛ?ET>aG@6V?@>$@*? 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&-sqB4_B4B"BHB"¯'[YBk /¼9DE(B}A$-"VGB{Â;B @׏9|VV ;$7BWGBBCC1B~A-=VCLB,Al0XB1ˆjACBAgB@ .?w4B>JB©F%M´L#<=rAH6>JB BHxBDBBB5BHB;‰B릞B$zzAp Už]SB]U\(B 3regressiontests-2026.2/complex/acetonitrilRF/reference_s.warn000066400000000000000000000003551510733302300244350ustar00rootroot00000000000000WARNING 1 [file grompp.mdp]: The Berendsen thermostat does not generate the correct kinetic energy distribution, and should not be used for new production simulations (in our opinion). We would recommend the V-rescale thermostat. regressiontests-2026.2/complex/acetonitrilRF/topol.top000066400000000000000000000001071510733302300231400ustar00rootroot00000000000000#include "ch3cn.itp" [ system ] Ch3cn [ molecules ] SOL 526 regressiontests-2026.2/complex/aminoacids/000077500000000000000000000000001510733302300206235ustar00rootroot00000000000000regressiontests-2026.2/complex/aminoacids/conf.gro000066400000000000000000002076231510733302300222730ustar00rootroot00000000000000Protein 1007 2ALA N 1 4.381 1.790 -0.054 0.0270 1.0450 -0.1484 2ALA H1 2 4.424 1.699 -0.026 0.8917 0.3631 -3.2686 2ALA H2 3 4.302 1.764 -0.116 0.1490 0.1871 0.0426 2ALA H3 4 4.453 1.835 -0.113 1.1647 0.7409 0.9507 2ALA CA 5 4.350 1.875 0.067 0.0846 0.1957 0.3498 2ALA HA 6 4.377 1.819 0.155 1.3884 3.4071 2.1841 2ALA CB 7 4.439 2.006 0.073 0.0564 0.1806 -0.3100 2ALA HB1 8 4.434 2.067 0.166 -0.2773 -1.6854 0.9605 2ALA HB2 9 4.544 1.969 0.070 -0.5774 -2.6382 3.4715 2ALA HB3 10 4.419 2.065 -0.019 -1.1800 1.0533 0.4876 2ALA C 11 4.203 1.901 0.092 -0.1184 -0.5935 0.2112 2ALA O 12 4.155 1.876 0.201 -0.0162 0.2123 0.3671 3CYS N 13 4.141 1.964 -0.013 -0.2816 0.1869 0.3777 3CYS HN 14 4.188 1.978 -0.100 -1.6058 -0.3382 -0.4642 3CYS CA 15 4.000 1.996 -0.004 -0.3011 -0.4310 0.2643 3CYS HA 16 3.959 1.949 0.084 -0.0719 -2.3922 -0.6112 3CYS CB 17 3.969 2.151 -0.004 -0.0244 0.0861 0.2172 3CYS HB1 18 4.002 2.203 -0.096 0.8371 -1.4888 -0.4144 3CYS HB2 19 3.860 2.170 -0.001 -0.0185 0.0071 2.7816 3CYS SG 20 4.043 2.219 0.147 -0.0549 -0.0146 0.6662 3CYS HG1 21 4.064 2.345 0.109 0.2008 -0.0288 0.7573 3CYS C 22 3.930 1.933 -0.122 0.2533 -0.1385 -0.3588 3CYS O 23 3.817 1.968 -0.155 -0.1546 0.3712 -0.1928 4ASP N 24 4.000 1.846 -0.198 -0.5849 0.2011 0.1110 4ASP HN 25 4.085 1.812 -0.160 0.3173 1.1331 -1.0005 4ASP CA 26 3.953 1.764 -0.309 0.3152 0.1547 -0.5775 4ASP HA 27 3.900 1.833 -0.373 -1.2474 -0.1020 0.3797 4ASP CB 28 4.078 1.694 -0.374 0.3561 0.4438 0.2338 4ASP HB1 29 4.034 1.634 -0.457 -0.0805 -2.1847 2.2088 4ASP HB2 30 4.148 1.771 -0.413 2.8871 -1.9470 -0.2683 4ASP CG 31 4.143 1.608 -0.268 0.4621 -0.2808 0.4625 4ASP OD1 32 4.122 1.485 -0.281 -0.1861 -0.6004 -0.6542 4ASP OD2 33 4.194 1.658 -0.163 0.4741 0.8431 -0.5116 4ASP C 34 3.841 1.669 -0.256 -0.6729 0.5484 -0.5357 4ASP O 35 3.747 1.701 -0.182 -0.1341 0.1408 0.1160 5GLU N 36 3.841 1.542 -0.306 -0.4166 0.2025 -0.0873 5GLU HN 37 3.923 1.519 -0.358 0.0348 0.6571 0.4058 5GLU CA 38 3.737 1.445 -0.281 0.4059 -0.4060 0.0189 5GLU HA 39 3.641 1.483 -0.250 1.0080 0.3300 1.0506 5GLU CB 40 3.706 1.371 -0.417 0.2927 -0.0802 0.7536 5GLU HB1 41 3.792 1.307 -0.444 -0.3644 -0.1813 -1.2629 5GLU HB2 42 3.610 1.316 -0.410 -1.0139 2.0681 0.9304 5GLU CG 43 3.676 1.464 -0.545 -0.1897 0.7531 -0.0583 5GLU HG1 44 3.769 1.508 -0.588 0.7343 -0.2907 0.7914 5GLU HG2 45 3.629 1.396 -0.618 -2.0955 -0.5633 2.2588 5GLU CD 46 3.585 1.582 -0.509 -0.1256 -0.5382 -0.2738 5GLU OE1 47 3.634 1.696 -0.530 0.5565 0.0837 0.1999 5GLU OE2 48 3.476 1.565 -0.451 -0.5076 -0.3784 -0.0540 5GLU C 49 3.785 1.339 -0.175 -0.5661 -0.4982 0.2895 5GLU O 50 3.708 1.273 -0.105 -0.4007 -0.2163 -0.0631 6PHE N 51 3.921 1.320 -0.172 0.0834 -0.2690 0.2246 6PHE HN 52 3.988 1.369 -0.227 0.0192 -1.4739 -0.9586 6PHE CA 53 3.985 1.224 -0.082 -0.4074 -0.4655 0.5707 6PHE HA 54 3.914 1.145 -0.065 -0.4475 -0.0346 2.7345 6PHE CB 55 4.120 1.188 -0.145 0.5946 0.0926 -0.7151 6PHE HB1 56 4.181 1.274 -0.180 1.1878 0.0472 0.1910 6PHE HB2 57 4.186 1.118 -0.089 0.8857 1.0543 0.1627 6PHE CG 58 4.095 1.115 -0.272 0.7057 0.4596 -0.9359 6PHE CD1 59 4.122 1.169 -0.399 -0.1089 0.3768 -0.3928 6PHE HD1 60 4.161 1.270 -0.408 2.3219 -0.2469 1.9676 6PHE CE1 61 4.082 1.105 -0.514 0.2084 -0.2357 0.1134 6PHE HE1 62 4.110 1.143 -0.611 0.8970 -0.2269 0.3119 6PHE CZ 63 4.012 0.985 -0.507 0.3284 -0.0085 0.1837 6PHE HZ 64 3.975 0.938 -0.597 -0.3932 0.9222 -0.0133 6PHE CD2 65 4.030 0.986 -0.261 -0.4732 -0.5420 -0.4832 6PHE HD2 66 4.015 0.948 -0.161 -1.1425 -1.0010 -0.7490 6PHE CE2 67 3.980 0.927 -0.380 -0.0432 -0.7894 0.0890 6PHE HE2 68 3.918 0.839 -0.374 0.2714 -0.9848 0.5314 6PHE C 69 4.006 1.297 0.045 -0.9606 -0.6792 -0.2325 6PHE O 70 3.966 1.260 0.156 -0.0396 -0.0354 -0.3516 7GLY N 71 4.063 1.415 0.028 -0.1927 -0.1539 0.6125 7GLY HN 72 4.087 1.444 -0.064 -2.2337 -1.6284 -0.4609 7GLY CA 73 4.052 1.522 0.132 -0.0770 -0.2764 0.3439 7GLY HA1 74 4.075 1.480 0.229 1.7877 0.4637 0.2633 7GLY HA2 75 4.124 1.599 0.111 0.6309 -0.5298 1.7332 7GLY C 76 3.921 1.596 0.127 -0.2190 -0.4011 -0.1930 7GLY O 77 3.921 1.716 0.153 -0.3016 -0.4132 0.2059 8HIS N 78 3.802 1.536 0.109 -0.4264 0.0898 -0.0473 8HIS HN 79 3.820 1.441 0.085 0.7015 0.8598 -2.6548 8HIS CA 80 3.668 1.590 0.108 0.0430 -0.0455 0.1701 8HIS HA 81 3.662 1.659 0.024 1.1631 1.4648 1.2697 8HIS CB 82 3.563 1.480 0.104 0.4787 -1.1746 0.2525 8HIS HB1 83 3.608 1.381 0.085 1.9126 -0.6115 0.6262 8HIS HB2 84 3.508 1.469 0.200 -0.6494 -0.4280 -0.2799 8HIS ND1 85 3.397 1.619 -0.015 0.2022 0.3540 0.0031 8HIS CG 86 3.466 1.498 -0.009 0.0084 -0.2648 0.0219 8HIS CE1 87 3.330 1.612 -0.127 0.2394 0.0898 -0.5166 8HIS HE1 88 3.284 1.702 -0.168 -1.4972 -0.2622 0.5705 8HIS NE2 89 3.354 1.497 -0.196 -0.5561 -0.2741 -0.0257 8HIS HE2 90 3.347 1.500 -0.296 -0.4365 -0.6042 -0.0450 8HIS CD2 91 3.443 1.426 -0.125 -0.7184 0.8994 -0.9743 8HIS HD2 92 3.474 1.331 -0.166 -0.8959 0.0472 0.7591 8HIS C 93 3.642 1.696 0.221 0.5276 -0.5047 -0.1549 8HIS O 94 3.652 1.677 0.347 0.4848 -0.5833 0.3142 9ILE N 95 3.597 1.818 0.175 -0.2135 0.6698 0.0762 9ILE HN 96 3.611 1.831 0.077 -0.6269 1.3898 0.1045 9ILE CA 97 3.542 1.920 0.256 -0.4777 0.4787 1.1973 9ILE HA 98 3.559 1.889 0.358 -0.7482 -0.2786 1.0226 9ILE CB 99 3.619 2.057 0.257 -0.4952 -0.0457 -0.2586 9ILE HB 100 3.578 2.114 0.342 0.8374 -0.8471 0.9647 9ILE CG2 101 3.766 2.024 0.303 0.5955 0.0247 -0.6820 9ILE HG21 102 3.770 1.981 0.406 1.3379 -2.4886 -1.6874 9ILE HG22 103 3.823 1.951 0.242 -0.7681 -0.3772 -1.5265 9ILE HG23 104 3.822 2.120 0.306 -0.7450 0.8232 -0.0741 9ILE CG1 105 3.610 2.126 0.115 0.2772 0.5765 -0.3999 9ILE HG11 106 3.696 2.081 0.061 2.1366 0.2504 2.5884 9ILE HG12 107 3.511 2.103 0.071 0.7652 -0.3014 -1.0699 9ILE CD 108 3.623 2.276 0.117 0.8858 0.2995 0.5789 9ILE HD1 109 3.625 2.298 0.008 0.3430 -2.9001 -0.1761 9ILE HD2 110 3.536 2.318 0.172 1.4644 -1.7167 3.2226 9ILE HD3 111 3.714 2.309 0.171 1.8805 -1.6937 0.2151 9ILE C 112 3.403 1.943 0.242 -0.2747 0.2507 0.4372 9ILE O 113 3.342 2.012 0.326 -0.5504 -0.1907 0.6826 10LYS N 114 3.343 1.894 0.132 -0.1902 -0.4913 -0.3841 10LYS HN 115 3.396 1.836 0.071 -1.5190 0.1385 -2.2111 10LYS CA 116 3.206 1.921 0.104 0.5504 0.1717 1.0958 10LYS HA 117 3.178 2.010 0.159 1.0001 2.7438 -2.4994 10LYS CB 118 3.182 1.951 -0.046 -0.0520 0.2305 -0.3645 10LYS HB1 119 3.179 1.861 -0.112 -0.7435 -0.7416 0.9529 10LYS HB2 120 3.081 1.996 -0.045 0.6601 2.2193 4.2358 10LYS CG 121 3.279 2.045 -0.118 0.2306 -0.3735 0.8413 10LYS HG1 122 3.231 2.089 -0.208 1.1137 -0.5922 0.2519 10LYS HG2 123 3.290 2.128 -0.045 2.1165 0.2004 -0.0663 10LYS CD 124 3.415 1.987 -0.168 0.0551 -0.7865 0.7462 10LYS HD1 125 3.481 2.070 -0.200 0.5185 -1.4665 -0.1199 10LYS HD2 126 3.458 1.929 -0.084 2.0009 -1.3782 -0.6059 10LYS CE 127 3.414 1.893 -0.294 -0.1732 0.2082 -0.5148 10LYS HE1 128 3.329 1.822 -0.286 0.0489 -0.1323 -1.1101 10LYS HE2 129 3.397 1.949 -0.388 1.5974 -0.6908 -1.4123 10LYS NZ 130 3.544 1.824 -0.319 0.0990 -0.3460 -0.0167 10LYS HZ1 131 3.621 1.893 -0.328 -0.0986 -0.1625 -0.2917 10LYS HZ2 132 3.561 1.750 -0.247 0.2884 -0.7823 -0.4998 10LYS HZ3 133 3.550 1.770 -0.408 -0.0552 -1.1556 0.4542 10LYS C 134 3.110 1.809 0.151 0.1190 0.4493 0.2023 10LYS O 135 2.989 1.821 0.172 -0.4940 -0.2818 -0.8994 11LEU N 136 3.172 1.691 0.176 -0.3176 -0.0010 -0.5401 11LEU HN 137 3.259 1.661 0.137 1.0835 3.1385 -0.1541 11LEU CA 138 3.130 1.599 0.283 0.0671 -0.7070 -0.7027 11LEU HA 139 3.041 1.645 0.322 -0.4523 -0.8895 -1.6332 11LEU CB 140 3.093 1.462 0.225 -0.2411 0.0437 -0.2690 11LEU HB1 141 3.186 1.416 0.186 0.4834 -2.3165 3.6800 11LEU HB2 142 3.069 1.408 0.319 1.7417 -0.5726 -0.0847 11LEU CG 143 2.979 1.445 0.120 -0.2523 0.2753 -0.4362 11LEU HG 144 3.012 1.501 0.029 -0.6023 -1.7356 -1.8728 11LEU CD1 145 2.968 1.294 0.084 0.1412 -0.1491 0.3973 11LEU HD11 146 2.905 1.240 0.158 -0.0614 -0.0409 0.3061 11LEU HD12 147 2.921 1.281 -0.016 0.4339 0.3439 0.1899 11LEU HD13 148 3.072 1.256 0.088 -0.4757 -1.8990 0.8791 11LEU CD2 149 2.847 1.482 0.183 0.9768 -0.2381 0.2395 11LEU HD21 150 2.770 1.500 0.104 0.8467 -1.2509 0.1315 11LEU HD22 151 2.801 1.397 0.237 -0.9924 1.6311 1.6825 11LEU HD23 152 2.851 1.575 0.244 -2.2415 -0.9041 1.6814 11LEU C 153 3.246 1.600 0.376 0.0063 0.0891 -0.9518 11LEU O 154 3.354 1.553 0.341 -0.1867 0.0130 -0.5619 12MET N 155 3.230 1.658 0.499 0.1154 -0.5075 -0.1584 12MET HN 156 3.143 1.700 0.522 1.3691 3.1694 -1.3478 12MET CA 157 3.354 1.691 0.573 -0.1388 0.2806 0.8021 12MET HA 158 3.428 1.729 0.503 -0.2919 -2.0734 -0.7937 12MET CB 159 3.330 1.800 0.682 0.4347 0.0969 -0.4091 12MET HB1 160 3.291 1.887 0.625 0.5066 0.4059 0.0162 12MET HB2 161 3.259 1.770 0.761 0.4426 1.3347 0.0740 12MET CG 162 3.449 1.844 0.772 0.4437 0.5873 0.3876 12MET HG1 163 3.425 1.934 0.832 0.2190 -0.2376 1.5423 12MET HG2 164 3.483 1.776 0.852 -0.4640 -0.0464 0.2409 12MET SD 165 3.604 1.890 0.678 0.4887 -0.3238 -0.1372 12MET CE 166 3.555 2.058 0.616 -0.4177 0.2993 -0.2373 12MET HE1 167 3.509 2.112 0.702 0.4967 -0.5501 0.8106 12MET HE2 168 3.645 2.116 0.587 -0.4326 1.5860 2.0834 12MET HE3 169 3.490 2.036 0.529 -1.2265 -2.3968 0.9431 12MET C 170 3.431 1.570 0.622 -0.1122 1.0929 -0.1109 12MET O 171 3.391 1.494 0.713 -0.7020 -0.1410 0.1684 13ASN N 172 3.548 1.544 0.568 0.0313 0.3987 -0.2708 13ASN HN 173 3.559 1.581 0.476 -2.1903 0.7333 -0.4606 13ASN CA 174 3.640 1.440 0.610 0.1348 0.6579 0.3223 13ASN HA 175 3.588 1.369 0.673 0.4958 -0.0961 -0.2170 13ASN CB 176 3.692 1.369 0.480 -0.3342 -0.7513 0.2963 13ASN HB1 177 3.607 1.325 0.423 -0.8822 -0.4770 0.8967 13ASN HB2 178 3.736 1.448 0.416 -2.0247 -0.5459 -0.6873 13ASN CG 179 3.787 1.249 0.499 -0.2802 0.4916 -0.1801 13ASN OD1 180 3.840 1.224 0.606 0.5708 -0.1632 -0.2690 13ASN ND2 181 3.830 1.179 0.391 -0.0294 0.2361 0.2948 13ASN HD21 182 3.823 1.211 0.296 1.3608 -1.5965 -0.5000 13ASN HD22 183 3.883 1.097 0.413 -0.3035 0.1637 0.6912 13ASN C 184 3.749 1.510 0.686 0.3435 0.1144 -0.7934 13ASN O 185 3.812 1.601 0.627 -0.1364 -0.5656 -0.4977 14PRO N 186 3.789 1.482 0.806 0.5372 -0.5705 0.1372 14PRO CD 187 3.725 1.378 0.888 0.4579 0.3008 -0.4197 14PRO HD1 188 3.688 1.289 0.834 -1.8797 1.6559 -1.1736 14PRO HD2 189 3.625 1.422 0.910 -0.9554 -1.7579 -2.3792 14PRO CA 190 3.893 1.554 0.883 -0.1568 -0.3765 -0.1738 14PRO HA 191 3.867 1.658 0.897 -0.0762 -0.5890 1.9323 14PRO CB 192 3.880 1.490 1.019 -0.4443 -0.5865 -0.8309 14PRO HB1 193 3.983 1.477 1.059 -0.4654 1.0409 -0.1888 14PRO HB2 194 3.818 1.550 1.089 1.4325 -0.0335 0.4264 14PRO CG 195 3.816 1.355 1.006 0.1051 0.6357 0.0346 14PRO HG1 196 3.890 1.273 0.993 0.5062 0.8485 0.9156 14PRO HG2 197 3.755 1.332 1.096 0.7440 -2.0325 -0.1594 14PRO C 198 4.036 1.543 0.834 -0.2255 -0.3764 -0.4865 14PRO O 199 4.107 1.641 0.859 -0.0538 -0.1883 0.0451 15GLN N 200 4.080 1.442 0.766 -0.2003 -0.0303 0.1683 15GLN HN 201 4.008 1.377 0.743 1.3587 -2.2178 1.1687 15GLN CA 202 4.220 1.436 0.707 0.5898 -0.2555 -0.4506 15GLN HA 203 4.282 1.463 0.791 -2.2827 -0.8447 2.0417 15GLN CB 204 4.260 1.294 0.673 0.1349 -0.3068 0.0769 15GLN HB1 205 4.371 1.280 0.670 0.0303 -1.1172 -0.3864 15GLN HB2 206 4.223 1.230 0.756 -0.3855 -0.7130 -0.4627 15GLN CG 207 4.201 1.238 0.548 -0.7924 0.1774 0.8482 15GLN HG1 208 4.199 1.127 0.549 -0.3414 0.0804 -1.9651 15GLN HG2 209 4.100 1.279 0.527 -0.5390 0.2608 -0.2758 15GLN CD 210 4.294 1.264 0.431 -0.6122 0.5046 -0.1568 15GLN OE1 211 4.415 1.289 0.444 -0.1927 0.4924 0.0074 15GLN NE2 212 4.234 1.280 0.308 0.1459 0.3395 0.1780 15GLN HE21 213 4.134 1.276 0.299 0.0889 1.5683 0.0881 15GLN HE22 214 4.286 1.307 0.227 -1.6685 1.7241 -0.6072 15GLN C 215 4.242 1.530 0.588 -0.0403 -0.0377 0.1379 15GLN O 216 4.159 1.541 0.498 -0.5125 0.1857 -0.5976 16ARG N 217 4.350 1.614 0.586 -0.5354 -0.4158 -0.1975 16ARG HN 218 4.418 1.603 0.658 0.8976 -0.8408 -1.5466 16ARG CA 219 4.381 1.720 0.485 -0.7941 -0.0449 -0.3542 16ARG HA 220 4.296 1.726 0.418 0.5356 1.0647 -2.0216 16ARG CB 221 4.422 1.854 0.567 0.2121 0.6142 -0.1953 16ARG HB1 222 4.504 1.830 0.638 -0.4111 0.1947 0.3983 16ARG HB2 223 4.447 1.932 0.492 -2.1741 -0.8595 -2.6817 16ARG CG 224 4.303 1.912 0.654 -0.3547 0.3063 0.8571 16ARG HG1 225 4.258 1.830 0.714 2.7137 -3.0534 -1.0774 16ARG HG2 226 4.345 1.989 0.723 0.2185 1.5442 -0.8241 16ARG CD 227 4.187 1.993 0.583 -0.6661 0.6482 0.1678 16ARG HD1 228 4.107 2.038 0.645 -2.8639 -2.1634 -0.4317 16ARG HD2 229 4.239 2.066 0.518 0.1492 -0.0244 0.0389 16ARG NE 230 4.115 1.905 0.486 0.3357 0.6304 -0.3994 16ARG HE 231 4.115 1.907 0.386 -0.6379 -0.5269 -0.4464 16ARG CZ 232 4.009 1.834 0.520 0.2376 -0.6275 0.0724 16ARG NH1 233 3.979 1.807 0.649 0.0412 1.0137 1.0429 16ARG HH11 234 4.052 1.794 0.716 1.0990 1.4442 -0.0034 16ARG HH12 235 3.912 1.733 0.650 1.2028 -0.2921 -2.2422 16ARG NH2 236 3.930 1.771 0.426 -1.0979 -0.1004 -0.3692 16ARG HH21 237 3.951 1.762 0.329 -0.9420 2.2187 -0.6010 16ARG HH22 238 3.859 1.716 0.469 -0.3067 1.1095 2.7960 16ARG C 239 4.499 1.680 0.391 0.1703 0.6473 0.6123 16ARG O 240 4.563 1.768 0.334 -0.1182 0.2764 0.1748 17SER N 241 4.528 1.550 0.376 0.6663 0.5632 -0.2690 17SER HN 242 4.468 1.478 0.411 0.6084 0.8075 0.1352 17SER CA 243 4.645 1.524 0.297 -0.2017 0.6546 0.4366 17SER HA 244 4.725 1.588 0.331 -0.7271 0.9323 1.1974 17SER CB 245 4.687 1.371 0.299 -0.5612 -0.1277 0.5382 17SER HB1 246 4.604 1.314 0.253 -0.7748 -0.9331 1.8799 17SER HB2 247 4.784 1.357 0.245 -2.6271 -0.3709 -3.4828 17SER OG 248 4.692 1.322 0.434 -0.7613 -0.2035 0.5413 17SER HG1 249 4.600 1.294 0.442 -1.6567 1.6925 -2.0604 17SER C 250 4.636 1.560 0.145 -0.7018 -0.0884 -0.2479 17SER O 251 4.538 1.568 0.078 -0.0509 -0.0560 0.1648 18THR N 252 4.753 1.582 0.082 -0.4732 0.1825 0.0552 18THR HN 253 4.838 1.583 0.135 -0.5177 0.6727 0.1266 18THR CA 254 4.761 1.640 -0.057 -0.1793 -0.5526 0.4690 18THR HA 255 4.670 1.695 -0.075 1.1947 1.4220 -0.8467 18THR CB 256 4.874 1.736 -0.093 0.4389 0.1290 0.3904 18THR HB 257 4.873 1.765 -0.200 0.1998 1.3449 0.7045 18THR OG1 258 5.002 1.694 -0.039 -0.1503 -0.0856 -0.2097 18THR HG1 259 5.052 1.641 -0.101 0.5483 -2.7684 2.4269 18THR CG2 260 4.833 1.864 -0.021 -0.5069 -0.2727 -0.8097 18THR HG21 261 4.904 1.947 -0.041 0.1786 -0.7247 -0.3328 18THR HG22 262 4.730 1.892 -0.051 -1.4601 -3.6259 -1.0641 18THR HG23 263 4.833 1.848 0.089 0.4988 1.1965 -0.5625 18THR C 264 4.765 1.538 -0.166 -0.6451 0.6678 -0.1876 18THR O 265 4.835 1.437 -0.157 0.0326 0.3810 0.3154 19VAL N 266 4.699 1.565 -0.280 0.1073 0.2378 -0.5666 19VAL HN 267 4.645 1.648 -0.291 -1.9306 -1.1222 -1.5999 19VAL CA 268 4.686 1.463 -0.382 -0.0728 -0.2601 0.0200 19VAL HA 269 4.688 1.365 -0.337 -0.5338 -1.3985 -2.2729 19VAL CB 270 4.559 1.465 -0.465 0.2163 -0.4116 -0.1197 19VAL HB 271 4.568 1.388 -0.544 2.0775 -1.0732 0.6832 19VAL CG1 272 4.433 1.424 -0.376 0.0787 -0.0183 0.2284 19VAL HG11 273 4.454 1.333 -0.316 -0.2576 1.1222 2.1553 19VAL HG12 274 4.412 1.515 -0.316 0.3513 -0.1022 0.4516 19VAL HG13 275 4.348 1.404 -0.446 -0.1405 -0.2590 0.5588 19VAL CG2 276 4.521 1.596 -0.527 0.8679 0.6348 -0.0914 19VAL HG21 277 4.445 1.582 -0.607 1.8824 -0.0825 -0.9619 19VAL HG22 278 4.471 1.658 -0.450 -0.4955 -2.4441 1.6757 19VAL HG23 279 4.605 1.649 -0.577 0.5215 2.4613 1.1522 19VAL C 280 4.808 1.455 -0.476 -0.8199 -0.2233 0.0009 19VAL O 281 4.810 1.366 -0.560 0.1992 -0.4545 -0.3054 20TRP N 282 4.900 1.551 -0.459 0.0985 -0.4096 -0.0752 20TRP HN 283 4.886 1.629 -0.400 1.7952 0.2912 -0.5631 20TRP CA 284 5.024 1.561 -0.528 0.1352 -0.3627 -0.1074 20TRP HA 285 5.068 1.463 -0.527 -0.5949 -0.7285 -1.5057 20TRP CB 286 5.000 1.629 -0.665 0.6082 -0.1685 0.7447 20TRP HB1 287 4.926 1.570 -0.722 0.5599 -0.8259 1.4725 20TRP HB2 288 4.967 1.735 -0.658 0.9873 0.1568 -1.5814 20TRP CG 289 5.126 1.629 -0.749 -0.2037 -0.6345 0.0180 20TRP CD1 290 5.194 1.518 -0.793 -0.8635 0.0402 -0.5868 20TRP HD1 291 5.152 1.419 -0.780 -2.5889 0.5398 -2.0516 20TRP NE1 292 5.291 1.546 -0.889 1.3246 0.1372 0.7861 20TRP HE1 293 5.347 1.486 -0.943 -0.6482 -0.5947 -0.5300 20TRP CE2 294 5.289 1.688 -0.907 -0.6508 -1.2450 0.3688 20TRP CD2 295 5.179 1.738 -0.829 0.0322 -0.0467 -0.2981 20TRP CE3 296 5.156 1.878 -0.830 0.2440 0.2338 0.4256 20TRP HE3 297 5.070 1.918 -0.779 -0.2487 1.7180 -1.4492 20TRP CZ3 298 5.234 1.963 -0.914 0.9092 0.5170 -0.8536 20TRP HZ3 299 5.212 2.065 -0.940 -0.4364 0.3352 -0.5195 20TRP CZ2 300 5.367 1.775 -0.981 0.0183 0.1862 -0.4717 20TRP HZ2 301 5.449 1.737 -1.040 -0.3969 -2.1508 0.3202 20TRP CH2 302 5.336 1.909 -0.986 0.3722 1.1986 -0.4814 20TRP HH2 303 5.393 1.971 -1.054 1.0718 0.5374 -0.5157 20TRP C 304 5.112 1.653 -0.444 -0.2734 -0.4489 -0.3329 20TRP O 305 5.069 1.698 -0.342 -0.5292 0.2862 -0.1623 21TYR N 306 5.243 1.676 -0.486 0.1702 0.0596 0.2113 21TYR HN 307 5.274 1.642 -0.574 2.5959 0.8505 0.6667 21TYR CA 308 5.325 1.766 -0.410 -0.4442 -0.3201 -0.3491 21TYR HA 309 5.263 1.804 -0.330 -0.3836 -0.3687 -0.2791 21TYR CB 310 5.463 1.707 -0.356 0.1806 -0.9591 0.3495 21TYR HB1 311 5.431 1.623 -0.291 -1.8360 0.6678 1.5735 21TYR HB2 312 5.524 1.668 -0.441 -0.7693 -0.0013 -0.8181 21TYR CG 313 5.544 1.806 -0.281 0.5105 -0.0116 -0.3313 21TYR CD1 314 5.489 1.862 -0.166 -0.0664 0.3821 -0.1046 21TYR HD1 315 5.392 1.829 -0.133 1.4437 -0.2899 4.3958 21TYR CE1 316 5.558 1.949 -0.089 0.7919 0.3563 0.0098 21TYR HE1 317 5.524 1.984 0.007 -0.6454 -1.2059 0.0992 21TYR CZ 318 5.677 2.002 -0.137 -0.0031 0.0398 0.2003 21TYR OH 319 5.739 2.107 -0.061 -0.0419 -0.8281 -0.1063 21TYR HH 320 5.834 2.117 -0.071 -0.0777 1.4921 1.1403 21TYR CD2 321 5.665 1.859 -0.332 0.3037 0.6569 -0.3461 21TYR HD2 322 5.688 1.828 -0.433 -0.6711 -0.3860 -0.2649 21TYR CE2 323 5.724 1.963 -0.260 -0.3183 -0.3892 0.6211 21TYR HE2 324 5.807 2.015 -0.306 -0.6398 -1.5270 -1.3671 21TYR C 325 5.355 1.888 -0.502 -0.4411 -0.1232 0.0330 21TYR O 326 5.427 1.882 -0.601 -0.1002 0.1305 -0.1373 22LYS N 327 5.291 2.006 -0.463 -1.2983 0.2025 -0.4711 22LYS HN 328 5.217 2.006 -0.395 -2.2380 0.1537 -1.4642 22LYS CA 329 5.315 2.142 -0.519 0.8958 0.5593 -0.3593 22LYS HA 330 5.293 2.136 -0.625 0.6408 0.6846 -0.3156 22LYS CB 331 5.224 2.256 -0.455 0.0243 0.4415 -0.2243 22LYS HB1 332 5.213 2.345 -0.521 1.5059 1.6843 1.1055 22LYS HB2 333 5.123 2.213 -0.441 1.1257 -1.4883 2.8060 22LYS CG 334 5.272 2.326 -0.327 -0.6810 0.5348 0.6617 22LYS HG1 335 5.364 2.381 -0.358 -1.4391 1.4629 0.0040 22LYS HG2 336 5.203 2.409 -0.302 0.3676 1.6298 0.0174 22LYS CD 337 5.293 2.235 -0.205 0.9746 0.2529 0.5452 22LYS HD1 338 5.201 2.205 -0.149 0.6699 -0.4298 -0.3050 22LYS HD2 339 5.330 2.135 -0.233 1.7248 1.2917 -2.5189 22LYS CE 340 5.388 2.291 -0.103 0.4911 0.6489 0.5448 22LYS HE1 341 5.357 2.397 -0.091 2.2945 1.4532 -1.3525 22LYS HE2 342 5.403 2.223 -0.016 0.0977 -0.2163 -0.0505 22LYS NZ 343 5.523 2.296 -0.166 0.6386 -0.0759 -0.2795 22LYS HZ1 344 5.599 2.241 -0.120 0.7214 0.5305 0.3200 22LYS HZ2 345 5.513 2.257 -0.262 -1.7117 -2.3983 0.7864 22LYS HZ3 346 5.574 2.387 -0.166 1.0552 -0.2967 0.8027 22LYS C 347 5.455 2.189 -0.510 -0.6418 -0.1021 -0.2515 22LYS O 348 5.531 2.155 -0.420 -0.1199 0.0933 -0.1991 23GLU N 349 5.500 2.286 -0.595 -0.0961 0.7515 -0.2891 23GLU HN 350 5.448 2.312 -0.676 -0.6628 2.8258 0.6677 23GLU CA 351 5.596 2.387 -0.560 -0.4217 -0.3466 0.3485 23GLU HA 352 5.551 2.445 -0.480 1.6566 1.2512 0.4468 23GLU CB 353 5.734 2.338 -0.511 0.6824 -0.2714 0.7101 23GLU HB1 354 5.722 2.258 -0.435 1.1136 -1.2046 -0.1783 23GLU HB2 355 5.791 2.278 -0.586 -2.2785 -0.4810 -1.5467 23GLU CG 356 5.826 2.447 -0.447 0.2587 0.4025 -0.7955 23GLU HG1 357 5.894 2.392 -0.378 1.1763 2.6720 0.2320 23GLU HG2 358 5.892 2.510 -0.509 1.4525 -0.0275 -0.0020 23GLU CD 359 5.736 2.536 -0.360 -0.5120 -0.6225 -0.7759 23GLU OE1 360 5.728 2.656 -0.394 0.0413 1.2928 -0.1494 23GLU OE2 361 5.681 2.487 -0.253 -0.3280 -0.2032 -0.2165 23GLU C 362 5.608 2.475 -0.679 0.3506 -0.1925 0.8216 23GLU O 363 5.576 2.438 -0.796 -0.1571 0.2495 -0.2593 24TRP N 364 5.644 2.604 -0.654 0.6523 -0.1298 0.3458 24TRP HN 365 5.665 2.626 -0.559 -1.3526 0.8686 0.6326 24TRP CA 366 5.666 2.700 -0.765 0.2935 0.2574 0.2583 24TRP HA 367 5.653 2.653 -0.861 -0.3528 -1.9136 1.3359 24TRP CB 368 5.562 2.814 -0.760 -0.0392 -0.0395 -0.2933 24TRP HB1 369 5.567 2.824 -0.649 -1.2386 -4.0451 0.2590 24TRP HB2 370 5.601 2.906 -0.809 -0.3000 -0.0132 -0.4528 24TRP CG 371 5.421 2.800 -0.816 0.4405 0.1283 -0.1550 24TRP CD1 372 5.377 2.731 -0.921 0.5155 0.6526 -0.4058 24TRP HD1 373 5.435 2.651 -0.965 1.2037 0.5214 0.7180 24TRP NE1 374 5.248 2.766 -0.956 0.3334 0.4845 -0.2110 24TRP HE1 375 5.194 2.718 -1.022 -1.9575 2.1504 0.3277 24TRP CE2 376 5.199 2.854 -0.863 -0.3589 -0.7676 -0.8824 24TRP CD2 377 5.305 2.878 -0.771 -0.0298 1.0905 -0.4526 24TRP CE3 378 5.286 2.972 -0.676 -0.1513 -0.3376 0.6746 24TRP HE3 379 5.352 3.001 -0.595 -1.1450 1.9283 0.7339 24TRP CZ3 380 5.166 3.048 -0.678 -0.4310 -0.9649 0.3815 24TRP HZ3 381 5.145 3.123 -0.603 -3.2598 -2.9874 1.7953 24TRP CZ2 382 5.083 2.928 -0.859 -0.1853 0.1729 -0.7313 24TRP HZ2 383 5.009 2.911 -0.936 -1.8364 -1.9961 1.1953 24TRP CH2 384 5.064 3.030 -0.767 -0.9998 -0.1799 -0.1216 24TRP HH2 385 4.974 3.088 -0.763 -0.7843 0.1541 -0.0706 24TRP C 386 5.811 2.755 -0.749 -0.1138 -0.4110 0.5763 24TRP O 387 5.835 2.833 -0.656 0.1297 -0.6561 -0.0706 25PRO N 388 5.906 2.724 -0.836 -0.0241 0.3988 -0.1691 25PRO CD 389 5.903 2.587 -0.907 0.2133 -0.2708 0.0562 25PRO HD1 390 5.852 2.599 -1.005 1.3738 1.1526 -0.4299 25PRO HD2 391 5.855 2.512 -0.841 1.1597 0.9399 2.2367 25PRO CA 392 6.042 2.780 -0.840 -0.0192 0.8504 0.7277 25PRO HA 393 6.081 2.779 -0.739 0.5824 -1.9169 0.5396 25PRO CB 394 6.111 2.690 -0.949 0.0476 -0.0603 0.1758 25PRO HB1 395 6.109 2.717 -1.057 -0.7838 -0.5512 0.0589 25PRO HB2 396 6.218 2.684 -0.922 0.8792 2.2024 -2.1462 25PRO CG 397 6.046 2.552 -0.928 -0.8693 -0.2652 -0.1543 25PRO HG1 398 6.074 2.493 -1.018 0.7672 0.7462 -0.3593 25PRO HG2 399 6.086 2.492 -0.844 -1.0169 -1.0067 -0.5999 25PRO C 400 6.034 2.926 -0.896 -0.0566 0.5502 -0.6082 25PRO O 401 5.946 2.956 -0.972 -0.0543 -0.4454 0.5683 26PRO N 402 6.124 3.012 -0.855 -0.0953 -1.0780 0.0133 26PRO CD 403 6.260 2.978 -0.808 0.1925 0.0373 0.9161 26PRO HD1 404 6.298 2.906 -0.884 -0.4111 -0.3387 0.9665 26PRO HD2 405 6.256 2.934 -0.706 -2.4308 -1.6164 0.1884 26PRO CA 406 6.114 3.152 -0.889 -0.1486 -0.1741 -0.5269 26PRO HA 407 6.023 3.200 -0.854 0.6878 -0.3485 2.1034 26PRO CB 408 6.227 3.209 -0.803 0.2798 0.0227 0.3236 26PRO HB1 409 6.261 3.309 -0.838 1.1770 -0.6191 -0.7030 26PRO HB2 410 6.192 3.212 -0.698 0.1469 -1.1149 0.3155 26PRO CG 411 6.340 3.110 -0.803 0.3906 -0.9680 -0.2307 26PRO HG1 412 6.388 3.098 -0.902 -0.1496 0.2659 -0.6499 26PRO HG2 413 6.407 3.104 -0.714 -0.6342 -1.5523 0.5246 26PRO C 414 6.137 3.176 -1.036 0.6800 0.1065 -0.4585 26PRO O 415 6.217 3.113 -1.099 0.3382 -0.5292 0.6678 27CYS N 416 6.049 3.261 -1.091 0.1555 -0.7104 0.0724 27CYS HN 417 5.984 3.311 -1.033 -1.8994 0.2797 -2.8874 27CYS CA 418 6.042 3.301 -1.227 0.5375 0.1693 0.2167 27CYS HA 419 5.946 3.349 -1.234 -0.8105 -2.2024 1.2930 27CYS CB 420 6.142 3.418 -1.258 -0.7081 -0.8883 -0.6843 27CYS HB1 421 6.135 3.492 -1.175 1.5476 1.1478 -2.1665 27CYS HB2 422 6.248 3.388 -1.252 -0.3818 0.2494 -0.3747 27CYS SG 423 6.112 3.506 -1.423 0.2870 -0.1183 -0.0889 27CYS HG1 424 5.984 3.527 -1.393 -0.3936 -1.3656 -1.9482 27CYS C 425 6.044 3.179 -1.327 0.0005 -0.5746 -0.5423 27CYS O 426 6.142 3.164 -1.400 0.1102 0.3322 0.4703 28ARG N 427 5.940 3.091 -1.327 -0.4789 0.0639 -0.1559 28ARG HN 428 5.862 3.130 -1.279 0.2577 1.3664 0.0196 28ARG CA 429 5.922 2.970 -1.408 -0.6582 -0.1287 0.3790 28ARG HA 430 5.978 2.999 -1.495 1.8052 2.5365 2.6103 28ARG CB 431 5.988 2.846 -1.340 -0.9961 0.1935 -0.4623 28ARG HB1 432 5.953 2.829 -1.236 1.0126 -1.0932 0.0691 28ARG HB2 433 5.957 2.759 -1.400 0.9902 -0.2894 -0.8487 28ARG CG 434 6.140 2.828 -1.346 -0.5879 0.2924 0.0444 28ARG HG1 435 6.197 2.916 -1.309 0.8409 0.7321 -2.9248 28ARG HG2 436 6.168 2.742 -1.282 0.5279 -0.6823 -1.6568 28ARG CD 437 6.201 2.798 -1.480 0.1648 0.4497 -0.1331 28ARG HD1 438 6.292 2.742 -1.450 -0.8143 -1.1287 -0.0107 28ARG HD2 439 6.126 2.738 -1.537 -2.2181 3.1302 -0.0836 28ARG NE 440 6.221 2.928 -1.542 0.0213 0.0119 -0.6697 28ARG HE 441 6.245 3.003 -1.481 -1.1216 0.3093 -0.5555 28ARG CZ 442 6.181 2.976 -1.659 -0.2105 -0.0278 -0.0092 28ARG NH1 443 6.103 2.900 -1.739 -0.4120 0.2429 0.5114 28ARG HH11 444 6.064 2.822 -1.690 -2.6104 1.1847 0.3766 28ARG HH12 445 6.058 2.922 -1.825 2.7603 -1.1834 -1.6836 28ARG NH2 446 6.213 3.099 -1.708 1.0591 0.0329 0.3744 28ARG HH21 447 6.254 3.172 -1.654 -0.5473 0.9452 0.4434 28ARG HH22 448 6.153 3.130 -1.783 2.4174 1.3657 -0.2197 28ARG C 449 5.774 2.940 -1.429 0.0074 0.4071 -0.5654 28ARG O 450 5.755 2.833 -1.489 -0.4646 0.4593 0.6721 29HIS N 451 5.679 3.024 -1.394 0.3562 0.1790 0.2069 29HIS HN 452 5.684 3.110 -1.343 -1.4528 0.2913 0.2593 29HIS CA 453 5.551 3.018 -1.452 0.6159 0.5783 0.1360 29HIS HA 454 5.520 2.917 -1.430 -0.0088 0.8611 0.6099 29HIS CB 455 5.449 3.121 -1.391 0.3700 0.2718 0.2106 29HIS HB1 456 5.483 3.227 -1.383 0.2373 0.3111 0.2623 29HIS HB2 457 5.370 3.117 -1.469 -1.5105 -0.8046 2.0452 29HIS ND1 458 5.280 2.998 -1.264 -0.1796 -0.2629 0.0214 29HIS CG 459 5.381 3.093 -1.263 0.4512 0.0640 0.8090 29HIS CE1 460 5.230 3.004 -1.144 0.7446 0.3627 0.3119 29HIS HE1 461 5.138 2.951 -1.119 0.5803 0.9137 0.9120 29HIS NE2 462 5.288 3.095 -1.068 0.5107 -0.7623 0.0012 29HIS HE2 463 5.268 3.119 -0.973 0.7297 0.1658 -0.1736 29HIS CD2 464 5.390 3.144 -1.141 -0.3811 -0.4214 -0.0921 29HIS HD2 465 5.448 3.223 -1.096 -4.2182 1.0855 2.7290 29HIS C 466 5.554 3.030 -1.606 -0.0512 0.2718 -0.1965 29HIS O 467 5.489 2.960 -1.683 0.0822 -0.0983 -0.4382 30ASN N 468 5.649 3.109 -1.653 -0.3570 -0.1601 -0.0703 30ASN HN 469 5.695 3.168 -1.588 0.0553 0.2064 -0.6786 30ASN CA 470 5.691 3.115 -1.792 -0.6376 0.2074 0.3117 30ASN HA 471 5.597 3.116 -1.844 -0.8448 0.5515 0.6953 30ASN CB 472 5.763 3.254 -1.824 0.1026 -0.0388 0.1056 30ASN HB1 473 5.774 3.262 -1.934 0.7650 0.9774 0.2269 30ASN HB2 474 5.698 3.338 -1.789 0.2309 0.6982 -1.3691 30ASN CG 475 5.907 3.284 -1.768 -0.1338 -0.2859 0.7550 30ASN OD1 476 6.003 3.253 -1.840 -0.0094 -0.2182 -0.1398 30ASN ND2 477 5.920 3.337 -1.647 -0.7025 -0.1052 0.5182 30ASN HD21 478 5.839 3.335 -1.588 0.1425 0.3824 1.7612 30ASN HD22 479 6.009 3.363 -1.610 -0.6113 3.2823 -1.6572 30ASN C 480 5.782 2.990 -1.829 1.0043 0.3860 -0.0966 30ASN O 481 5.888 3.000 -1.893 -0.1149 -0.6480 0.7062 31SER N 482 5.732 2.864 -1.802 -0.5451 0.3468 -0.5161 31SER HN 483 5.667 2.857 -1.728 0.5967 -2.9868 0.3827 31SER CA 484 5.779 2.731 -1.854 -0.0859 -0.4467 -0.9199 31SER HA 485 5.853 2.737 -1.933 0.5339 2.2411 -0.2088 31SER CB 486 5.807 2.629 -1.739 0.2342 0.3087 -0.8416 31SER HB1 487 5.724 2.584 -1.681 0.6740 -0.7136 -0.9705 31SER HB2 488 5.852 2.544 -1.795 0.2434 -0.0675 -0.2681 31SER OG 489 5.904 2.679 -1.649 -0.0173 -0.1262 -1.0738 31SER HG1 490 5.852 2.739 -1.596 -0.8230 -1.3356 -0.4393 31SER C 491 5.661 2.672 -1.932 0.5989 -0.2500 -0.7436 31SER O 492 5.647 2.553 -1.964 0.3379 -0.3779 0.3050 32HIS N 493 5.558 2.757 -1.957 -0.3149 -0.2204 -0.5211 32HIS HN 494 5.561 2.855 -1.936 -0.3820 -0.8015 2.7837 32HIS CA 495 5.442 2.724 -2.033 -0.4468 -0.6460 0.2412 32HIS HA 496 5.453 2.642 -2.102 -0.3492 0.5210 -1.1597 32HIS CB 497 5.335 2.676 -1.928 0.1534 -0.1462 0.3048 32HIS HB1 498 5.386 2.589 -1.883 -0.9502 -1.7972 -1.4711 32HIS HB2 499 5.313 2.751 -1.849 -0.6268 -0.4378 0.3806 32HIS ND1 500 5.207 2.587 -2.124 0.2336 0.2911 -0.1395 32HIS CG 501 5.207 2.622 -1.994 0.2351 0.3843 -0.0665 32HIS CE1 502 5.083 2.554 -2.155 0.4350 -0.2320 -0.0939 32HIS HE1 503 5.065 2.507 -2.252 -1.4976 -0.0040 0.1148 32HIS NE2 504 5.001 2.556 -2.048 0.0126 -0.2174 -0.3741 32HIS HE2 505 4.905 2.526 -2.044 -0.8277 2.1628 -0.5062 32HIS CD2 506 5.079 2.600 -1.940 -0.5681 -0.5219 0.4326 32HIS HD2 507 5.042 2.634 -1.844 -1.2614 0.2502 -0.0927 32HIS C 508 5.410 2.851 -2.108 0.0270 0.0265 -1.2175 32HIS O 509 5.468 2.954 -2.085 0.2273 -0.3683 0.6391 33PHE N 510 5.312 2.853 -2.204 0.4144 -0.7745 0.0867 33PHE HN 511 5.265 2.767 -2.224 -1.8344 0.6928 -1.4215 33PHE CA 512 5.262 2.986 -2.254 -0.5431 0.3095 0.0759 33PHE HA 513 5.338 3.049 -2.295 -1.8461 1.2951 -0.9148 33PHE CB 514 5.154 2.966 -2.371 -0.8881 -0.3402 -0.1653 33PHE HB1 515 5.067 2.916 -2.323 -1.5190 1.2924 0.4594 33PHE HB2 516 5.119 3.063 -2.412 -0.0869 -0.1807 -0.4991 33PHE CG 517 5.198 2.879 -2.491 -0.2029 0.6332 -0.2642 33PHE CD1 518 5.322 2.904 -2.562 0.2384 -0.4852 -0.3911 33PHE HD1 519 5.382 2.988 -2.530 -2.0316 1.2983 -0.5183 33PHE CE1 520 5.358 2.832 -2.680 -0.7758 0.1941 -0.2408 33PHE HE1 521 5.445 2.857 -2.739 -1.0932 1.7581 -0.0945 33PHE CZ 522 5.274 2.728 -2.720 0.7267 -0.1180 0.6500 33PHE HZ 523 5.299 2.673 -2.809 0.3542 -0.2866 0.6471 33PHE CD2 524 5.121 2.772 -2.532 -0.1623 -0.4311 -0.5777 33PHE HD2 525 5.029 2.748 -2.482 1.0629 1.3499 2.8167 33PHE CE2 526 5.158 2.703 -2.645 0.1770 0.7438 0.3885 33PHE HE2 527 5.096 2.620 -2.675 2.6496 -1.3222 0.6114 33PHE C 528 5.199 3.057 -2.137 -0.2661 -0.4854 -0.0961 33PHE O 529 5.126 2.993 -2.055 0.2767 0.4399 -0.2506 34ALA N 530 5.237 3.184 -2.114 -0.2489 -0.8390 -0.4050 34ALA HN 531 5.284 3.238 -2.183 -1.1211 -0.1656 -0.4977 34ALA CA 532 5.225 3.242 -1.985 -0.3416 -0.3283 -0.3523 34ALA HA 533 5.127 3.239 -1.939 -0.4533 3.2727 -0.0364 34ALA CB 534 5.335 3.188 -1.888 -0.3662 0.0778 0.9596 34ALA HB1 535 5.320 3.228 -1.785 1.1080 0.3752 1.0823 34ALA HB2 536 5.309 3.081 -1.874 0.7900 -0.6419 -1.7441 34ALA HB3 537 5.442 3.209 -1.910 0.1793 -2.5315 0.7636 34ALA C 538 5.243 3.388 -1.995 -0.1336 -0.5275 0.3479 34ALA O 539 5.289 3.430 -2.097 0.4326 -0.0218 -0.2683 35VAL N 540 5.215 3.470 -1.888 -0.5393 0.4434 0.3221 35VAL HN 541 5.174 3.431 -1.806 0.0018 0.1648 0.4662 35VAL CA 542 5.244 3.611 -1.902 -0.4563 0.2635 -0.0252 35VAL HA 543 5.292 3.631 -1.996 1.1837 2.9744 1.2650 35VAL CB 544 5.120 3.701 -1.885 0.3761 0.3881 0.0277 35VAL HB 545 5.086 3.696 -1.780 0.5624 -1.9505 0.0189 35VAL CG1 546 5.155 3.840 -1.924 0.3117 0.1992 0.0186 35VAL HG11 547 5.185 3.847 -2.031 -1.6920 3.2875 -0.4552 35VAL HG12 548 5.068 3.907 -1.910 0.7546 0.5483 1.2319 35VAL HG13 549 5.234 3.888 -1.862 -0.2578 -0.6778 1.4693 35VAL CG2 550 5.004 3.654 -1.974 0.2050 0.3256 -0.4256 35VAL HG21 551 5.046 3.600 -2.061 -1.4765 -0.7135 -0.6526 35VAL HG22 552 4.948 3.583 -1.908 1.9845 -0.8988 -0.1772 35VAL HG23 553 4.933 3.734 -2.005 1.4486 1.3345 -0.7280 35VAL C 554 5.339 3.634 -1.786 0.2816 -0.8558 0.6457 35VAL O 555 5.319 3.587 -1.679 0.0380 0.1378 -0.1341 36PRO N 556 5.453 3.707 -1.795 0.3998 -0.1384 0.4288 36PRO CD 557 5.519 3.749 -1.925 0.0322 0.3192 -0.0469 36PRO HD1 558 5.480 3.843 -1.969 0.4753 1.7348 2.3752 36PRO HD2 559 5.519 3.673 -2.006 2.0365 0.0115 0.1848 36PRO CA 560 5.547 3.731 -1.682 0.2154 -0.4050 -0.2599 36PRO HA 561 5.578 3.632 -1.653 -2.1172 -0.7643 1.3482 36PRO CB 562 5.654 3.829 -1.738 -0.4797 -0.1946 0.1088 36PRO HB1 563 5.623 3.935 -1.730 -1.8087 -0.6117 0.7009 36PRO HB2 564 5.756 3.816 -1.695 -0.1020 -0.0079 -0.7083 36PRO CG 565 5.664 3.781 -1.885 0.1468 0.6300 -0.0895 36PRO HG1 566 5.717 3.847 -1.958 3.1060 -0.5597 0.8314 36PRO HG2 567 5.726 3.689 -1.891 2.0658 1.7625 1.0017 36PRO C 568 5.485 3.797 -1.558 -0.3679 -0.2539 -0.2271 36PRO O 569 5.555 3.798 -1.454 0.2070 -0.3525 -0.4763 37GLY N 570 5.373 3.871 -1.571 0.0405 -0.2507 0.3566 37GLY HN 571 5.310 3.844 -1.643 0.5098 -1.0463 0.2333 37GLY CA 572 5.331 3.963 -1.472 -0.0503 0.7506 0.3833 37GLY HA1 573 5.413 4.026 -1.442 0.5390 -0.6010 1.7656 37GLY HA2 574 5.249 4.020 -1.513 0.3670 1.3355 0.3626 37GLY C 575 5.270 3.895 -1.351 -0.1978 -0.2076 -0.1446 37GLY O 576 5.225 3.954 -1.252 -0.7304 0.6848 0.3038 38TYR N 577 5.261 3.763 -1.348 -0.0209 -0.0595 -0.2173 38TYR HN 578 5.296 3.705 -1.421 0.6021 0.1784 -0.1078 38TYR CA 579 5.226 3.687 -1.227 0.3347 -0.4762 -0.4276 38TYR HA 580 5.218 3.751 -1.140 1.3903 -1.3131 0.3287 38TYR CB 581 5.093 3.599 -1.229 -0.2906 0.4045 0.3640 38TYR HB1 582 5.069 3.551 -1.132 1.4267 -0.5920 0.3444 38TYR HB2 583 5.008 3.667 -1.251 1.4621 1.8594 -2.5903 38TYR CG 584 5.080 3.494 -1.342 0.7707 0.3673 -0.7625 38TYR CD1 585 5.008 3.533 -1.456 0.2556 -0.1338 0.0308 38TYR HD1 586 4.977 3.635 -1.475 0.5105 0.0528 0.5950 38TYR CE1 587 4.993 3.441 -1.560 -0.4749 0.5458 0.4261 38TYR HE1 588 4.942 3.471 -1.650 -0.0908 -0.9100 -0.2982 38TYR CZ 589 5.040 3.311 -1.551 -0.4201 0.2992 0.3103 38TYR OH 590 5.039 3.246 -1.672 -0.1288 0.1146 -0.0861 38TYR HH 591 5.055 3.153 -1.657 2.6912 0.7931 2.0440 38TYR CD2 592 5.136 3.362 -1.337 0.0553 0.3745 -0.1962 38TYR HD2 593 5.177 3.333 -1.241 -0.3860 1.0176 0.1948 38TYR CE2 594 5.124 3.273 -1.442 -0.1593 -0.5161 0.2396 38TYR HE2 595 5.181 3.182 -1.442 2.1016 0.7910 -1.3440 38TYR C 596 5.334 3.588 -1.182 0.7573 -0.1134 -0.2608 38TYR O 597 5.312 3.498 -1.101 0.3719 -0.3615 0.6904 39ASP N 598 5.449 3.588 -1.245 -0.4282 -0.3809 0.6999 39ASP HN 599 5.471 3.676 -1.286 0.8569 -0.7944 0.4436 39ASP CA 600 5.555 3.498 -1.221 0.4599 -0.5999 -0.2580 39ASP HA 601 5.491 3.411 -1.229 -2.1335 0.7979 2.9296 39ASP CB 602 5.670 3.507 -1.321 0.2179 0.4032 -0.2364 39ASP HB1 603 5.652 3.566 -1.413 -2.9408 -2.4690 -1.6454 39ASP HB2 604 5.764 3.532 -1.267 -0.6916 1.3869 0.9286 39ASP CG 605 5.700 3.362 -1.377 -0.5710 -0.2127 -0.4749 39ASP OD1 606 5.709 3.279 -1.280 0.5302 -0.3370 0.3257 39ASP OD2 607 5.706 3.326 -1.497 -0.2152 0.2076 -0.2617 39ASP C 608 5.608 3.508 -1.075 -0.0382 0.3331 -0.5696 39ASP O 609 5.595 3.606 -1.003 0.3090 0.0143 -0.0107 40LYS N 610 5.672 3.396 -1.028 0.4370 0.2868 -0.2779 40LYS HN 611 5.696 3.321 -1.089 -2.4460 0.1347 -1.3412 40LYS CA 612 5.698 3.376 -0.884 -0.1927 -0.2803 0.5712 40LYS HA 613 5.612 3.397 -0.823 1.6618 0.4502 3.1125 40LYS CB 614 5.729 3.227 -0.862 0.2048 0.7541 -0.0529 40LYS HB1 615 5.643 3.168 -0.899 1.6481 -1.8702 0.5100 40LYS HB2 616 5.811 3.199 -0.930 0.8768 0.4703 0.8511 40LYS CG 617 5.754 3.188 -0.723 0.0333 0.5067 0.3076 40LYS HG1 618 5.811 3.093 -0.714 -0.5238 0.2987 1.8758 40LYS HG2 619 5.811 3.269 -0.674 0.1768 1.5281 -1.4604 40LYS CD 620 5.625 3.163 -0.628 0.3402 0.3958 0.0886 40LYS HD1 621 5.558 3.251 -0.633 -0.0359 0.0678 -0.7454 40LYS HD2 622 5.571 3.073 -0.662 0.9935 -0.5788 1.5303 40LYS CE 623 5.660 3.146 -0.481 -0.2662 0.3837 -0.6616 40LYS HE1 624 5.573 3.111 -0.422 -0.0181 -0.7814 -0.9582 40LYS HE2 625 5.733 3.062 -0.471 -0.5672 -0.0280 -1.8390 40LYS NZ 626 5.712 3.262 -0.412 0.3605 0.1892 0.0912 40LYS HZ1 627 5.801 3.293 -0.457 1.0066 1.7967 2.3136 40LYS HZ2 628 5.642 3.339 -0.412 -0.5294 -0.5855 -0.6850 40LYS HZ3 629 5.736 3.241 -0.313 -3.5159 -0.6803 0.9922 40LYS C 630 5.809 3.467 -0.827 -0.6509 -0.5102 0.0100 40LYS O 631 5.922 3.475 -0.878 -0.1604 -0.3999 -0.4192 41ILE N 632 5.784 3.533 -0.713 -0.0644 0.3345 0.0171 41ILE HN 633 5.693 3.531 -0.674 -0.1286 0.3674 -0.1312 41ILE CA 634 5.880 3.626 -0.652 -0.6120 -0.1522 0.4376 41ILE HA 635 5.930 3.676 -0.733 1.2579 -2.0501 0.3544 41ILE CB 636 5.810 3.737 -0.567 0.1216 -0.4214 -0.3406 41ILE HB 637 5.881 3.790 -0.500 1.0796 -0.9234 -0.9321 41ILE CG2 638 5.741 3.832 -0.663 0.5643 0.0315 -0.0934 41ILE HG21 639 5.691 3.918 -0.612 0.7093 0.8955 -1.3598 41ILE HG22 640 5.813 3.878 -0.733 -1.0139 -0.5859 -2.2038 41ILE HG23 641 5.667 3.782 -0.729 1.2527 -0.7447 -0.2891 41ILE CG1 642 5.709 3.681 -0.465 -0.4807 -0.0322 -0.2422 41ILE HG11 643 5.614 3.654 -0.517 -0.3122 -1.2774 0.0764 41ILE HG12 644 5.753 3.597 -0.407 -0.2305 1.3884 1.7470 41ILE CD 645 5.670 3.776 -0.350 0.0288 0.9620 0.8021 41ILE HD1 646 5.566 3.758 -0.317 -0.5797 1.9795 -0.4778 41ILE HD2 647 5.730 3.754 -0.259 -0.2441 2.0560 1.2607 41ILE HD3 648 5.689 3.883 -0.372 1.4930 0.9244 1.7051 41ILE C 649 5.990 3.551 -0.578 -0.0865 0.3252 0.5354 41ILE O 650 5.959 3.440 -0.530 -0.1965 -0.3462 0.5752 42PRO N 651 6.115 3.603 -0.571 0.1996 0.0624 -0.0853 42PRO CD 652 6.175 3.698 -0.667 -0.5999 -0.8040 -0.0450 42PRO HD1 653 6.141 3.802 -0.650 0.5039 -0.6037 1.1580 42PRO HD2 654 6.163 3.658 -0.770 -0.8648 -1.5161 0.2516 42PRO CA 655 6.210 3.579 -0.457 0.1243 0.3218 0.4211 42PRO HA 656 6.237 3.476 -0.471 0.8365 0.6660 -0.8470 42PRO CB 657 6.326 3.681 -0.479 -0.2724 -0.4458 -0.3419 42PRO HB1 658 6.298 3.773 -0.423 -1.0327 -0.8603 -0.0328 42PRO HB2 659 6.423 3.641 -0.444 -0.2262 -0.2284 -0.2170 42PRO CG 660 6.329 3.704 -0.633 0.0348 -0.1296 -0.4496 42PRO HG1 661 6.372 3.801 -0.663 0.4614 -0.2148 -0.1181 42PRO HG2 662 6.382 3.617 -0.678 -2.3252 -0.9809 -1.7885 42PRO C 663 6.140 3.577 -0.319 0.1687 -0.2705 -0.2759 42PRO O 664 6.047 3.652 -0.289 0.3208 0.5269 0.3215 43ASP N 665 6.173 3.478 -0.235 -0.6804 0.2937 0.8239 43ASP HN 666 6.252 3.422 -0.259 -1.0837 -0.1036 0.4075 43ASP CA 667 6.100 3.424 -0.124 0.6292 0.6136 0.1108 43ASP HA 668 6.016 3.490 -0.111 0.5029 1.2956 -3.1056 43ASP CB 669 6.055 3.287 -0.173 -0.3584 0.5910 -0.2353 43ASP HB1 670 6.034 3.298 -0.281 2.2886 3.2201 -0.6163 43ASP HB2 671 6.129 3.204 -0.163 -3.0658 -1.8005 2.1097 43ASP CG 672 5.926 3.242 -0.109 0.0477 -0.1978 -0.5698 43ASP OD1 673 5.920 3.204 0.008 -0.8792 0.3095 -0.2930 43ASP OD2 674 5.819 3.262 -0.170 -0.2189 -0.2646 0.3125 43ASP C 675 6.179 3.412 -0.001 0.2076 -0.0670 -0.2099 43ASP O 676 6.299 3.435 -0.002 0.2352 -0.0941 -0.2840 44TYR N 677 6.112 3.378 0.106 0.2312 0.3143 -0.2368 44TYR HN 678 6.020 3.342 0.093 0.2574 0.1558 0.0151 44TYR CA 679 6.172 3.365 0.242 0.4171 0.2765 -0.4082 44TYR HA 680 6.274 3.400 0.236 -0.3730 2.4575 -2.8370 44TYR CB 681 6.097 3.465 0.337 -0.2308 -0.3648 -0.2087 44TYR HB1 682 6.159 3.499 0.423 -1.2012 2.9453 -0.6593 44TYR HB2 683 6.073 3.560 0.284 -0.9302 0.1074 0.9134 44TYR CG 684 5.960 3.427 0.379 0.4537 0.2472 -0.0438 44TYR CD1 685 5.859 3.412 0.284 -0.5189 -0.4411 -0.6066 44TYR HD1 686 5.880 3.433 0.181 0.9066 0.2405 -0.2068 44TYR CE1 687 5.726 3.381 0.311 -0.3380 0.0662 -0.4252 44TYR HE1 688 5.649 3.384 0.235 0.4370 -0.1479 -1.2245 44TYR CZ 689 5.699 3.342 0.445 0.4699 -0.0149 0.4340 44TYR OH 690 5.568 3.310 0.487 -0.5672 1.0889 -0.0790 44TYR HH 691 5.513 3.279 0.414 -2.6243 -0.5594 2.0249 44TYR CD2 692 5.929 3.394 0.512 -0.2819 0.9341 -0.7933 44TYR HD2 693 6.001 3.399 0.593 -2.3283 0.5681 1.1518 44TYR CE2 694 5.797 3.347 0.547 -0.3689 0.4867 0.1550 44TYR HE2 695 5.758 3.323 0.645 -2.0965 -0.9103 -0.8199 44TYR C 696 6.169 3.223 0.288 0.5715 0.1022 0.1490 44TYR O 697 6.222 3.176 0.389 0.5660 -0.3019 0.5704 45HIS N 698 6.104 3.137 0.206 0.3000 0.4167 0.3304 45HIS HN 699 6.038 3.170 0.139 -0.6879 -0.1053 1.0254 45HIS CA 700 6.111 2.996 0.222 0.1950 0.5748 0.1737 45HIS HA 701 6.160 2.976 0.316 -0.1108 -0.4342 0.1256 45HIS CB 702 5.970 2.928 0.199 1.0514 0.2957 0.6545 45HIS HB1 703 5.915 2.988 0.123 1.8255 -0.4729 -0.5468 45HIS HB2 704 5.984 2.823 0.167 1.4922 0.6209 -0.2731 45HIS ND1 705 5.880 2.824 0.410 -0.2269 -0.1282 -0.1766 45HIS CG 706 5.881 2.925 0.315 0.3775 0.1879 -0.0474 45HIS CE1 707 5.781 2.854 0.485 0.1847 -0.2078 0.2203 45HIS HE1 708 5.739 2.786 0.560 -1.5532 1.7519 1.1327 45HIS NE2 709 5.718 2.967 0.459 -0.2264 -0.4525 0.4863 45HIS HE2 710 5.638 3.009 0.502 0.4898 0.7687 0.6491 45HIS CD2 711 5.783 3.014 0.348 -0.0577 0.1851 0.9980 45HIS HD2 712 5.769 3.098 0.282 -0.1173 -1.1616 -0.7835 45HIS C 713 6.206 2.939 0.116 0.1720 -0.7841 -0.1581 45HIS O 714 6.200 2.823 0.085 0.7464 0.0014 -0.5768 46MET N 715 6.297 3.026 0.068 -0.7842 0.4931 0.5959 46MET HN 716 6.292 3.122 0.095 -3.4897 0.3677 0.8379 46MET CA 717 6.401 2.997 -0.032 -0.1132 0.4307 -0.3113 46MET HA 718 6.355 3.034 -0.122 0.2452 -3.3556 -2.2618 46MET CB 719 6.524 3.092 0.007 0.1156 0.4272 0.6643 46MET HB1 720 6.494 3.172 0.077 0.3463 -0.9187 2.3669 46MET HB2 721 6.594 3.029 0.066 1.0838 -0.1972 -1.0642 46MET CG 722 6.596 3.137 -0.119 -0.0152 0.4742 0.1572 46MET HG1 723 6.693 3.187 -0.096 -0.5264 1.4107 0.3243 46MET HG2 724 6.617 3.049 -0.184 0.5369 -0.2728 1.3075 46MET SD 725 6.507 3.257 -0.216 0.0811 -0.3166 -0.3049 46MET CE 726 6.630 3.279 -0.353 0.3119 -0.1308 -0.9112 46MET HE1 727 6.598 3.222 -0.443 -0.1960 -1.4937 0.1121 46MET HE2 728 6.635 3.390 -0.366 1.7222 -0.0457 0.1742 46MET HE3 729 6.731 3.248 -0.317 0.3647 1.0782 0.0614 46MET C 730 6.447 2.849 -0.056 0.5408 0.2831 -0.2363 46MET O 731 6.503 2.779 0.033 0.7076 -0.0250 0.3230 47TRP N 732 6.422 2.811 -0.178 -0.4842 0.1089 0.4769 47TRP HN 733 6.366 2.862 -0.243 -0.2283 -0.6733 -0.3813 47TRP CA 734 6.442 2.674 -0.227 0.2648 -0.2935 -0.0046 47TRP HA 735 6.377 2.601 -0.183 0.6622 -0.0986 0.9150 47TRP CB 736 6.399 2.669 -0.379 -0.6866 0.1518 0.1762 47TRP HB1 737 6.468 2.723 -0.448 -1.2020 0.4728 -0.0900 47TRP HB2 738 6.381 2.567 -0.418 1.0811 -0.8896 1.8551 47TRP CG 739 6.265 2.730 -0.411 0.2747 -0.4737 0.4319 47TRP CD1 740 6.144 2.666 -0.409 0.2610 0.7634 0.6018 47TRP HD1 741 6.131 2.562 -0.382 1.5077 1.0854 2.6083 47TRP NE1 742 6.040 2.750 -0.450 -0.5768 -0.6637 0.3943 47TRP HE1 743 5.945 2.728 -0.445 -1.0956 1.4650 0.6490 47TRP CE2 744 6.094 2.875 -0.461 -0.6752 -0.3074 1.0501 47TRP CD2 745 6.232 2.866 -0.434 -0.2444 0.2466 -0.2526 47TRP CE3 746 6.312 2.980 -0.438 -0.7329 0.0898 0.3469 47TRP HE3 747 6.418 2.984 -0.416 -0.4460 -0.1453 -0.9228 47TRP CZ3 748 6.255 3.103 -0.457 0.5809 0.2461 -0.6037 47TRP HZ3 749 6.323 3.186 -0.456 1.0305 -0.0458 2.1484 47TRP CZ2 750 6.035 2.999 -0.493 0.1793 0.1673 0.7210 47TRP HZ2 751 5.932 3.006 -0.525 0.1194 0.0373 0.8817 47TRP CH2 752 6.119 3.110 -0.489 0.6838 0.0522 0.6988 47TRP HH2 753 6.083 3.208 -0.518 -0.3727 -0.3917 0.4526 47TRP C 754 6.590 2.621 -0.229 -0.2046 -0.0972 0.1439 47TRP O 755 6.620 2.527 -0.303 -0.3595 -0.3492 0.5853 48VAL N 756 6.683 2.679 -0.160 -0.2410 0.6307 -1.0292 48VAL HN 757 6.658 2.740 -0.085 1.2914 0.6601 -0.5166 48VAL CA 758 6.828 2.659 -0.180 0.1145 -0.4676 -0.0537 48VAL HA 759 6.846 2.610 -0.274 0.2551 -1.9984 0.7464 48VAL CB 760 6.896 2.799 -0.194 0.8276 0.5822 0.3566 48VAL HB 761 7.006 2.782 -0.203 1.0153 2.0273 -0.3234 48VAL CG1 762 6.845 2.875 -0.325 -0.4967 0.1007 -0.0903 48VAL HG11 763 6.869 2.816 -0.416 -0.3526 0.3872 -0.2376 48VAL HG12 764 6.735 2.892 -0.315 -0.5235 -0.9084 1.6565 48VAL HG13 765 6.903 2.969 -0.337 -0.3833 -0.0943 -1.1333 48VAL CG2 766 6.867 2.885 -0.069 -0.2953 0.3193 0.4125 48VAL HG21 767 6.912 2.843 0.023 -1.9594 2.6636 2.4287 48VAL HG22 768 6.915 2.984 -0.084 2.3291 -0.9855 -0.3822 48VAL HG23 769 6.758 2.893 -0.046 -1.0189 0.4385 -2.5426 48VAL C 770 6.896 2.572 -0.078 0.4770 -0.7106 -0.2211 48VAL O 771 7.018 2.552 -0.078 -0.4825 -0.0432 -0.7520 49ALA N 772 6.807 2.516 0.009 -0.3193 -0.5744 -0.0814 49ALA HN 773 6.719 2.562 0.005 0.3168 0.7305 0.3707 49ALA CA 774 6.835 2.424 0.116 0.4778 -0.4601 -0.7354 49ALA HA 775 6.895 2.345 0.072 -1.3336 -2.5220 0.3129 49ALA CB 776 6.900 2.496 0.236 -0.1165 -0.2579 -0.1983 49ALA HB1 777 6.823 2.566 0.276 -1.5773 -2.1888 0.4836 49ALA HB2 778 6.917 2.422 0.317 -0.3849 -0.1773 -0.0673 49ALA HB3 779 6.999 2.539 0.212 -0.3152 -1.0669 -2.7051 49ALA C 780 6.709 2.352 0.164 0.5016 0.1569 0.0616 49ALA O 781 6.699 2.289 0.273 0.4546 -0.0682 0.0571 50LYS N 782 6.605 2.376 0.086 0.2860 -0.0907 -0.4748 50LYS HN 783 6.625 2.408 -0.007 1.5864 -0.4956 -0.3616 50LYS CA 784 6.471 2.340 0.126 0.7671 -0.4011 -0.7714 50LYS HA 785 6.479 2.264 0.203 1.0918 -0.0565 -0.4621 50LYS CB 786 6.384 2.464 0.172 0.4779 0.3039 -0.0883 50LYS HB1 787 6.365 2.536 0.089 -3.8209 -0.0370 0.3464 50LYS HB2 788 6.283 2.424 0.195 0.6679 -0.5944 -0.7777 50LYS CG 789 6.441 2.531 0.303 -0.2196 0.6147 0.1050 50LYS HG1 790 6.440 2.459 0.388 0.2194 1.8999 1.2210 50LYS HG2 791 6.549 2.551 0.289 0.1707 -0.8427 0.8487 50LYS CD 792 6.377 2.661 0.348 -0.1683 0.4754 -0.2799 50LYS HD1 793 6.451 2.701 0.420 -1.1284 1.0118 0.4204 50LYS HD2 794 6.378 2.733 0.263 -1.8706 3.4417 2.0125 50LYS CE 795 6.249 2.673 0.429 0.6040 -0.3098 0.4517 50LYS HE1 796 6.260 2.607 0.517 0.1509 1.8042 2.1681 50LYS HE2 797 6.240 2.778 0.464 -0.3293 -0.4458 0.6341 50LYS NZ 798 6.129 2.631 0.352 -0.1024 -0.5485 -0.3178 50LYS HZ1 799 6.110 2.528 0.352 -2.0533 -0.2670 1.7142 50LYS HZ2 800 6.039 2.678 0.377 0.2740 0.5370 -0.9350 50LYS HZ3 801 6.129 2.662 0.252 -0.5539 -0.2243 -0.2234 50LYS C 802 6.409 2.272 0.003 0.8077 0.3886 -0.6195 50LYS O 803 6.460 2.287 -0.107 0.1598 0.1042 0.2665 51SER N 804 6.291 2.208 0.007 -0.6437 0.2076 0.4381 51SER HN 805 6.226 2.210 0.083 -2.9607 -0.5320 -1.4184 51SER CA 806 6.220 2.177 -0.114 0.3564 0.3993 0.3279 51SER HA 807 6.288 2.141 -0.190 -0.5561 -0.1388 -0.2622 51SER CB 808 6.110 2.071 -0.098 0.3354 0.5310 -0.1189 51SER HB1 809 6.063 2.035 -0.192 -1.5243 -1.2538 1.3907 51SER HB2 810 6.155 1.981 -0.049 -1.0999 -0.5436 -0.6895 51SER OG 811 5.998 2.109 -0.012 -0.3230 0.4636 -0.3849 51SER HG1 812 6.032 2.128 0.076 -3.0383 -0.3616 0.9416 51SER C 813 6.144 2.300 -0.173 0.2920 0.0479 -0.0260 51SER O 814 6.121 2.320 -0.292 0.2634 0.1758 0.5274 52GLY N 815 6.109 2.392 -0.079 0.0715 0.1291 0.4623 52GLY HN 816 6.138 2.393 0.016 0.5060 1.4838 0.3477 52GLY CA 817 6.043 2.519 -0.119 -0.3201 0.2664 0.1605 52GLY HA1 818 6.123 2.590 -0.135 -0.0220 0.0990 0.8913 52GLY HA2 819 5.985 2.501 -0.209 -0.5615 -0.0864 0.3821 52GLY C 820 5.951 2.551 -0.006 -0.2990 -0.1419 -0.6373 52GLY O 821 6.002 2.557 0.106 0.6459 0.5284 0.0922 53TYR N 822 5.822 2.558 -0.018 -0.1788 0.0072 0.3995 53TYR HN 823 5.777 2.538 -0.105 3.4203 0.7005 -1.8018 53TYR CA 824 5.738 2.565 0.093 -0.0925 -0.0676 -0.4792 53TYR HA 825 5.779 2.630 0.167 -0.9544 1.6071 -1.4103 53TYR CB 826 5.595 2.614 0.049 -0.0362 0.1854 0.6324 53TYR HB1 827 5.559 2.563 -0.043 0.1819 1.5582 -0.2387 53TYR HB2 828 5.524 2.584 0.130 2.3479 -0.1538 2.7200 53TYR CG 829 5.602 2.754 0.031 -0.8059 0.7054 -0.3743 53TYR CD1 830 5.680 2.814 -0.067 -0.5635 0.2928 0.9527 53TYR HD1 831 5.735 2.756 -0.139 -0.0092 0.2741 1.3895 53TYR CE1 832 5.684 2.954 -0.079 -0.4905 -0.6887 -1.0051 53TYR HE1 833 5.767 2.997 -0.131 0.2762 -0.6383 0.2206 53TYR CZ 834 5.622 3.037 0.015 -0.0104 0.0235 0.0450 53TYR OH 835 5.636 3.176 0.009 0.3155 -0.3002 0.0972 53TYR HH 836 5.727 3.183 -0.020 0.1457 -0.3683 -0.4525 53TYR CD2 837 5.537 2.836 0.126 -0.8123 -0.6864 0.1488 53TYR HD2 838 5.481 2.796 0.209 -1.6065 0.6203 0.2749 53TYR CE2 839 5.547 2.977 0.112 1.1770 0.6520 -0.6070 53TYR HE2 840 5.500 3.033 0.191 -0.5245 -2.3090 0.6420 53TYR C 841 5.708 2.421 0.143 0.1023 -0.4659 0.0530 53TYR O 842 5.601 2.362 0.113 -0.2848 -0.5187 -0.5311 54ASP N 843 5.798 2.372 0.232 0.0370 -0.1861 0.8580 54ASP HN 844 5.879 2.428 0.247 0.1368 0.3758 -1.3686 54ASP CA 845 5.804 2.232 0.263 -0.0926 -0.1382 0.1856 54ASP HA 846 5.817 2.184 0.167 -2.7818 0.0493 -0.3656 54ASP CB 847 5.926 2.209 0.353 0.6060 -0.8327 -0.1982 54ASP HB1 848 5.912 2.235 0.460 2.2649 -2.6222 0.5035 54ASP HB2 849 5.947 2.100 0.359 1.9184 -0.5564 0.6405 54ASP CG 850 6.037 2.278 0.300 -0.6059 -0.6658 -0.3072 54ASP OD1 851 6.069 2.392 0.353 0.0688 -0.0841 0.4861 54ASP OD2 852 6.101 2.228 0.205 -0.4700 0.0047 -1.0663 54ASP C 853 5.676 2.172 0.320 0.0298 0.2794 -0.1315 54ASP O 854 5.640 2.058 0.290 0.1445 0.1617 -0.9931 55ALA N 855 5.605 2.253 0.405 -0.7147 0.3319 -0.1481 55ALA HN 856 5.644 2.344 0.417 1.5503 -0.4847 -0.7735 55ALA CA 857 5.485 2.213 0.473 -0.1933 0.3086 0.0475 55ALA HA 858 5.515 2.118 0.515 -0.4150 -0.8507 -2.2592 55ALA CB 859 5.442 2.302 0.593 -0.4603 0.1065 -0.2442 55ALA HB1 860 5.363 2.245 0.646 -3.0618 2.4131 -1.3821 55ALA HB2 861 5.525 2.335 0.659 -1.4002 0.6491 0.6952 55ALA HB3 862 5.398 2.395 0.550 0.0591 1.0472 1.1816 55ALA C 863 5.365 2.171 0.383 0.3042 0.4900 -0.2300 55ALA O 864 5.313 2.259 0.309 -0.2925 -0.3728 -0.6597 56PRO N 865 5.310 2.048 0.374 -0.0980 -0.0502 -0.0126 56PRO CD 866 5.359 1.930 0.452 -0.1023 -0.3823 0.3288 56PRO HD1 867 5.360 1.956 0.560 -0.4672 0.3370 0.1633 56PRO HD2 868 5.463 1.898 0.432 -0.5667 -2.1472 0.5508 56PRO CA 869 5.210 2.016 0.272 0.4265 -0.0217 -0.6806 56PRO HA 870 5.251 2.062 0.183 0.2752 -0.1176 -0.8009 56PRO CB 871 5.198 1.860 0.275 -0.0206 -0.5026 0.0231 56PRO HB1 872 5.095 1.822 0.260 -1.8145 3.4540 0.9451 56PRO HB2 873 5.265 1.808 0.204 -0.1429 0.4326 -0.8060 56PRO CG 874 5.255 1.824 0.419 0.3462 0.6434 -0.6447 56PRO HG1 875 5.169 1.835 0.488 1.2963 -0.4175 0.7575 56PRO HG2 876 5.302 1.723 0.418 -0.6963 0.1502 -1.5289 56PRO C 877 5.072 2.081 0.290 0.1429 -0.0926 0.2556 56PRO O 878 4.985 2.072 0.208 0.3373 -0.1436 0.1020 57PHE N 879 5.050 2.151 0.397 0.0954 0.4172 -0.3594 57PHE HN 880 5.119 2.163 0.467 -1.0775 1.4678 0.6550 57PHE CA 881 4.925 2.214 0.432 0.7579 -0.6136 -0.1659 57PHE HA 882 4.849 2.175 0.366 0.7281 -0.2929 -0.3205 57PHE CB 883 4.887 2.191 0.573 -0.0936 1.0242 0.4229 57PHE HB1 884 4.967 2.232 0.638 0.5716 -2.4369 2.0400 57PHE HB2 885 4.791 2.235 0.606 0.4549 1.4644 1.4926 57PHE CG 886 4.894 2.039 0.599 -0.0481 -0.4939 -0.2383 57PHE CD1 887 4.807 1.953 0.534 0.3083 0.4552 -0.5913 57PHE HD1 888 4.735 1.991 0.463 -0.5546 1.1830 0.6333 57PHE CE1 889 4.817 1.816 0.567 0.6486 -0.8655 -0.0008 57PHE HE1 890 4.747 1.742 0.530 0.8978 -1.9149 1.5772 57PHE CZ 891 4.917 1.768 0.655 0.4128 0.4971 0.2509 57PHE HZ 892 4.924 1.662 0.677 0.9709 -0.0301 -2.1498 57PHE CD2 893 4.990 1.989 0.686 -0.0061 -1.0916 -0.0325 57PHE HD2 894 5.045 2.063 0.742 -0.4294 0.9189 -2.1093 57PHE CE2 895 5.010 1.854 0.712 0.9988 0.1438 0.0771 57PHE HE2 896 5.087 1.822 0.780 1.3616 1.6834 0.4251 57PHE C 897 4.924 2.369 0.406 -0.1041 1.2291 0.7929 57PHE O 898 4.824 2.436 0.427 0.6356 0.3514 -0.0660 58THR N 899 5.031 2.421 0.344 0.0579 0.0412 0.8198 58THR HN 900 5.098 2.352 0.316 0.6487 1.5453 -1.8251 58THR CA 901 5.051 2.553 0.294 -0.3442 0.2706 0.8287 58THR HA 902 5.018 2.627 0.365 -0.3025 0.6258 0.4845 58THR CB 903 5.193 2.587 0.259 0.6225 0.2404 0.5876 58THR HB 904 5.222 2.563 0.154 1.3962 3.0117 0.0814 58THR OG1 905 5.286 2.528 0.342 -0.9277 -0.1728 0.5336 58THR HG1 906 5.309 2.441 0.309 3.4133 1.8292 -2.6912 58THR CG2 907 5.207 2.740 0.274 0.3408 0.6740 -0.0831 58THR HG21 908 5.176 2.799 0.185 0.8272 2.1499 0.6832 58THR HG22 909 5.143 2.769 0.361 -2.0157 -2.5481 -0.5364 58THR HG23 910 5.310 2.777 0.291 0.7073 0.2076 -1.2080 58THR C 911 4.973 2.571 0.161 0.3739 0.3613 0.2386 58THR O 912 5.009 2.502 0.064 -0.2249 -0.4742 -1.1702 59ILE N 913 4.871 2.661 0.151 -0.0580 0.0958 0.5509 59ILE HN 914 4.836 2.707 0.233 1.5835 -1.9283 2.5398 59ILE CA 915 4.806 2.690 0.025 -0.2158 -0.3910 -0.0644 59ILE HA 916 4.772 2.593 -0.007 -0.3936 -0.3773 0.0805 59ILE CB 917 4.673 2.779 0.041 0.1273 -0.5182 -0.2041 59ILE HB 918 4.638 2.799 -0.063 -1.7413 0.0661 0.4963 59ILE CG2 919 4.566 2.689 0.109 0.0394 0.1087 0.5301 59ILE HG21 920 4.490 2.661 0.034 1.7589 -0.5572 -1.0488 59ILE HG22 921 4.593 2.594 0.159 -1.4449 -0.7406 -0.2196 59ILE HG23 922 4.511 2.752 0.182 -2.4177 0.6411 -1.6595 59ILE CG1 923 4.699 2.918 0.120 -0.1458 0.6560 0.1518 59ILE HG11 924 4.723 2.896 0.226 -0.3977 -3.7987 -0.5256 59ILE HG12 925 4.791 2.960 0.076 1.2173 -1.5336 0.7488 59ILE CD 926 4.578 3.008 0.111 0.1882 -0.1746 -0.2664 59ILE HD1 927 4.483 2.953 0.090 1.8265 -2.4990 -2.1528 59ILE HD2 928 4.567 3.065 0.206 1.3822 1.3881 -1.0193 59ILE HD3 929 4.605 3.078 0.030 3.4118 -0.0722 0.7579 59ILE C 930 4.884 2.750 -0.082 0.0421 -0.4566 -0.0193 59ILE O 931 4.970 2.834 -0.050 0.7809 -0.2752 -0.0819 60HIS N 932 4.856 2.704 -0.208 -0.1442 0.1348 -0.8293 60HIS HN 933 4.779 2.643 -0.225 -1.3739 1.4949 -0.4218 60HIS CA 934 4.958 2.724 -0.309 0.5397 0.4460 0.2489 60HIS HA 935 4.984 2.828 -0.317 -1.8689 0.9980 -1.3610 60HIS CB 936 5.085 2.636 -0.287 -0.8280 0.3348 0.6813 60HIS HB1 937 5.108 2.643 -0.178 -0.6829 -1.0065 0.7601 60HIS HB2 938 5.052 2.534 -0.317 0.3427 0.1932 -0.1661 60HIS ND1 939 5.220 2.639 -0.481 0.0267 0.1428 -0.9508 60HIS CG 940 5.213 2.669 -0.351 -0.0730 0.3487 0.3643 60HIS CE1 941 5.349 2.651 -0.506 -0.0091 -0.2335 -0.0279 60HIS HE1 942 5.395 2.637 -0.603 0.1384 1.9912 -0.3223 60HIS NE2 943 5.424 2.684 -0.395 0.2861 -1.1369 0.1478 60HIS HE2 944 5.522 2.703 -0.388 0.8294 -3.1843 -1.0982 60HIS CD2 945 5.327 2.700 -0.294 -0.0441 0.0393 0.9557 60HIS HD2 946 5.352 2.729 -0.193 -0.8489 1.1419 0.8656 60HIS C 947 4.889 2.682 -0.435 0.0312 0.3380 0.2214 60HIS O 948 4.774 2.731 -0.453 -0.0532 -0.2042 -0.1550 61VAL N 949 4.943 2.595 -0.524 -0.5002 -0.2767 0.2803 61VAL HN 950 5.040 2.614 -0.540 -0.0276 -1.0811 1.9411 61VAL CA 951 4.871 2.498 -0.606 0.7848 0.2065 0.3309 61VAL HA 952 4.801 2.558 -0.662 0.5690 -0.8124 -0.5302 61VAL CB 953 4.964 2.432 -0.710 0.1170 -0.4361 0.0926 61VAL HB 954 5.035 2.371 -0.650 -2.0763 -1.8352 1.4050 61VAL CG1 955 4.893 2.332 -0.808 -0.0680 0.2356 0.0045 61VAL HG11 956 4.976 2.293 -0.869 0.7067 -0.8734 1.6920 61VAL HG12 957 4.859 2.246 -0.747 1.6199 -0.5699 -0.1448 61VAL HG13 958 4.807 2.363 -0.872 -1.0105 -0.2895 0.9705 61VAL CG2 959 5.043 2.539 -0.790 0.2377 -0.0067 -0.1644 61VAL HG21 960 5.101 2.503 -0.878 -1.3567 -0.2708 -1.1567 61VAL HG22 961 4.968 2.613 -0.824 -1.8452 -2.6038 -1.6070 61VAL HG23 962 5.111 2.598 -0.725 -0.9618 1.5519 -0.2778 61VAL C 963 4.791 2.393 -0.533 0.1215 0.0331 -0.1097 61VAL O 964 4.671 2.373 -0.550 -0.7356 -0.0270 -0.2240 62CYS N 965 4.858 2.341 -0.427 -0.6503 -0.0847 0.7617 62CYS HN 966 4.951 2.370 -0.406 -0.3823 -1.4006 1.5622 62CYS CA 967 4.797 2.259 -0.325 0.7632 0.2408 -0.0830 62CYS HA 968 4.712 2.200 -0.357 1.9099 -1.9598 0.7116 62CYS CB 969 4.891 2.160 -0.250 -0.2920 0.1268 0.4097 62CYS HB1 970 4.969 2.219 -0.198 2.4874 -2.0717 -0.9530 62CYS HB2 971 4.822 2.116 -0.176 -1.7751 -0.4648 -1.2401 62CYS SG 972 4.961 2.030 -0.349 0.1473 -0.2500 0.1675 62CYS HG1 973 4.863 1.942 -0.356 1.9121 -2.2101 -1.1765 62CYS C 974 4.725 2.342 -0.218 0.3228 0.2634 -0.5102 62CYS O 975 4.728 2.464 -0.219 0.3218 -0.0233 -0.3096 63GLY N 976 4.640 2.281 -0.127 -0.6831 0.1182 0.2600 63GLY HN 977 4.637 2.182 -0.125 0.4412 0.0815 2.0370 63GLY CA 978 4.543 2.360 -0.049 -0.4320 0.0682 -0.5221 63GLY HA1 979 4.532 2.302 0.042 1.3534 -2.2425 -1.6616 63GLY HA2 980 4.571 2.463 -0.035 -0.4022 0.0502 -0.4490 63GLY C 981 4.413 2.356 -0.112 0.9595 -0.3625 -0.5383 63GLY O 982 4.312 2.398 -0.055 0.1546 0.6674 0.0299 64ALA N 983 4.409 2.299 -0.232 0.5607 -0.6822 0.2761 64ALA HN 984 4.492 2.264 -0.275 -0.4834 -1.7328 -0.9425 64ALA CA 985 4.281 2.247 -0.290 -0.0688 -0.2783 0.0240 64ALA HA 986 4.208 2.242 -0.210 0.7437 0.0593 0.8085 64ALA CB 987 4.215 2.344 -0.387 0.4447 0.1875 0.5822 64ALA HB1 988 4.291 2.380 -0.460 -0.3061 -0.7336 -0.7004 64ALA HB2 989 4.136 2.288 -0.442 1.3007 -1.1259 0.6447 64ALA HB3 990 4.182 2.434 -0.332 -2.2857 -0.2993 -0.1077 64ALA C 991 4.318 2.101 -0.338 0.4253 -0.2115 0.0819 64ALA O 992 4.263 2.003 -0.281 -0.4894 -0.0332 0.6409 65PRO N 993 4.405 2.073 -0.429 0.1949 -0.2911 0.1881 65PRO CD 994 4.445 2.154 -0.548 -0.0543 -0.4000 -0.5154 65PRO HD1 995 4.503 2.241 -0.511 -1.6926 -0.6007 2.9075 65PRO HD2 996 4.362 2.201 -0.607 2.3041 1.0649 -2.9146 65PRO CA 997 4.483 1.951 -0.426 -0.0538 -0.0748 0.1512 65PRO HA 998 4.414 1.872 -0.451 -0.1730 -0.8437 2.6945 65PRO CB 999 4.592 1.964 -0.543 -0.4793 0.0822 0.1643 65PRO HB1 1000 4.686 2.001 -0.496 -0.6027 1.7135 -0.8087 65PRO HB2 1001 4.602 1.861 -0.584 -0.4284 -0.3523 1.2161 65PRO CG 1002 4.534 2.066 -0.640 0.2048 0.0817 -0.0458 65PRO HG1 1003 4.615 2.124 -0.691 0.8090 -1.8095 -1.3465 65PRO HG2 1004 4.475 2.014 -0.718 1.0858 0.6708 -1.1460 65PRO C 1005 4.544 1.920 -0.291 0.1725 -0.4083 -0.0678 65PRO OT1 1006 4.556 1.802 -0.258 0.1377 -0.2467 -0.5369 65PRO OT2 1007 4.570 2.019 -0.203 -0.0409 -0.1703 0.0779 11 11 11 regressiontests-2026.2/complex/aminoacids/grompp.mdp000066400000000000000000000246241510733302300226410ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: mark (1302) ; On host: amd2 ; At date: Wed Dec 19 13:43:16 2012 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0.0 dt = 0.002 nsteps = 10 ; For exact run continuation or redoing part of a run init_step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = None ; number of steps for center of mass motion removal nstcomm = 100 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld-seed = 1993 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 20 emstep = 0.01 ; Max number of iterations in relax-shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 200 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 10 nstvout = 10 nstfout = 10 ; Output frequency for energies to log file and energy file nstlog = 0 nstcalcenergy = -1 nstenergy = 10 ; Output frequency and precision for .xtc file nstxtcout = 0 xtc-precision = 1000 ; This selects the subset of atoms for the .xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; Selection of energy groups energygrps = ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) cutoff-scheme = Verlet ; nblist update frequency nstlist = 10 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-drift = 0.005 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 5.0 ; long-range cut-off for switched potentials rlistlong = -1 nstcalclr = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = Cut-off coulomb-modifier = Potential-shift-Verlet rcoulomb-switch = 0 rcoulomb = 5.0 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon_rf = 1 ; Method for doing Van der Waals vdw-type = Cut-off vdw-modifier = Potential-shift-Verlet ; cut-off lengths rvdw-switch = 0 rvdw = 5.0 ; Apply long range dispersion corrections for Energy and Pressure DispCorr = No ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Seperate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 0 fourier_ny = 0 fourier_nz = 0 ; EWALD/PME/PPPM parameters pme_order = 4 ewald_rtol = 1e-05 ewald_geometry = 3d epsilon_surface = 0 optimize_fft = no ; IMPLICIT SOLVENT ALGORITHM implicit_solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb_algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 1 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 2 ; Dielectric coefficient of the implicit solvent gb-epsilon-solvent = 80 ; Salt concentration in M for Generalized Born models gb_saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa-surface-tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling Tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc-grps = Protein ; Time constant (ps) and reference temperature (K) tau_t = 0.1 ref_t = 300 ; pressure coupling Pcoupl = no Pcoupltype = Isotropic nstpcouple = -1 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 1.0 compressibility = ref_p = 1.000000e+00 ; Scaling of reference coordinates, No, All or COM refcoord-scaling = No ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = no ; Number of time points to use for specifying annealing in each group annealing-npoints = ; List of times at the annealing points for each group annealing-time = ; Temp. at each annealing point, for each group. annealing-temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen_vel = no gen_temp = 300.0 gen_seed = 1993 ; OPTIONS FOR BONDS constraints = h-bonds ; Type of constraint algorithm constraint-algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = no ; Relative tolerance of shake shake-tol = 1e-04 ; Highest order in the expansion of the constraint coupling matrix lincs-order = 3 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 2 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp-excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype = wall-density = wall-ewald-zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant-force pull = no ; ENFORCED ROTATION ; Enforced rotation: No or Yes rotation = no ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Equal ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre-fc = 200 disre-tau = 0 ; Output frequency for pair distances to energy file nstdisreout = 20 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 20 ; Free energy variables free-energy = no couple-moltype = couple-lambda0 = vdw-q couple-lambda1 = vdw-q couple-intramol = no init-lambda = 0 init-lambda-state = 0 delta-lambda = 0 nstdhdl = 100 fep-lambdas = mass-lambdas = coul-lambdas = vdw-lambdas = bonded-lambdas = restraint-lambdas = temperature-lambdas = init-lambda-weights = dhdl-print-energy = no sc-alpha = 0 sc-power = 0 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; simulated tempering variables simulated-tempering = no simulated-tempering-scaling = geometric sim-temp-low = 300 sim-temp-high = 300 ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = E-xt = E-y = E-yt = E-z = E-zt = ; AdResS parameters adress = no ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 regressiontests-2026.2/complex/aminoacids/reference_d.edr000066400000000000000000000031501510733302300235570ustar00rootroot00000000000000&%BondkJ/molU-BkJ/mol Proper Dih.kJ/mol Improper Dih.kJ/mol CMAP Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Coulomb (SR)kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nm T-ProteinK Lamb-Protein_ R?`bM%@Xr@ҽ@s@c5e}vҭ8@"@ˀ+HQӞ\@`1@Rc@Rc@ryf'$Y>=,ڶ@@\Xc C@\@}`j?a$c C?a$@_G fm @ g}0fj31\\k?h@@ g}1?h?x52g=@ryf'?_ R?zG{ ?`bM%@I 3@=@l@bP@x x@ b@ˆ{ Nӈ 5@ k@WZ@Er~@r;NsWث>HgM)@hި@XRN@:O|Tg @XRN@ z@VŞ [@:O|T @Vŝ@x@QoI47%ٶ47;fqTi\'ٷ/Ti\&@1%l@s$pV@r;N?regressiontests-2026.2/complex/aminoacids/reference_d.log000066400000000000000000000513761510733302300236030ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2023-dev-20220615-b6691e587c (double precision) (-: Copyright 1991-2023 The GROMACS Authors. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. Current GROMACS contributors: Mark Abraham Andrey Alekseenko Cathrine Bergh Christian Blau Eliane Briand Kevin Boyd Oliver Fleetwood Stefan Fleischmann Vytas Gapsys Gaurav Garg Gilles Gouaillardet Alan Gray Victor Holanda M. Eric Irrgang Joe Jordan Christoph Junghans Prashanth Kanduri Sebastian Kehl Sebastian Keller Carsten Kutzner Magnus Lundborg Pascal Merz Dmitry Morozov Szilard Pall Roland Schulz Michael Shirts David van der Spoel Alessandra Villa Sebastian Wingbermuehle Artem Zhmurov Previous GROMACS contributors: Emile Apol Rossen Apostolov James Barnett Herman J.C. Berendsen Par Bjelkmar Viacheslav Bolnykh Aldert van Buuren Carlo Camilloni Rudi van Drunen Anton Feenstra Gerrit Groenhof Bert de Groot Anca Hamuraru Vincent Hindriksen Aleksei Iupinov Dimitrios Karkoulis Peter Kasson Jiri Kraus Per Larsson Justin A. Lemkul Viveca Lindahl Erik Marklund Pieter Meulenhoff Vedran Miletic Teemu Murtola Sander Pronk Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Coordinated by the GROMACS project leaders: Paul Bauer, Berk Hess, and Erik Lindahl GROMACS: gmx mdrun, version 2023-dev-20220615-b6691e587c (double precision) Executable: /home/hess/gmx_main/build/reference/bin/gmx_d Data prefix: /home/hess/gmx_main (source tree) Working dir: /data/hess/regressiontests/complex/aminoacids Process ID: 13897 Command line: gmx_d mdrun -deffnm reference_d GROMACS version: 2023-dev-20220615-b6691e587c GIT SHA1 hash: b6691e587c6496ab836a0b66649ece915e368a9c Precision: double Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/cc GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/c++ GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 processing units Hardware detected on host tcbl10.scilifelab.se: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz Family: 6 Model: 63 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Packages, cores, and logical processors: [indices refer to OS logical processors] Package 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] CPU limit set by OS: -1 Recommended max number of threads: 12 Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 10 init-step = 0 simulation-part = 1 mts = false comm-mode = None nstcomm = 0 bd-fric = 0 ld-seed = 1993 emtol = 20 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 200 nbfgscorr = 10 rtpi = 0.05 nstxout = 10 nstvout = 10 nstfout = 10 nstlog = 0 nstcalcenergy = 10 nstenergy = 10 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 5.034 coulombtype = Cut-off coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 5 epsilon-r = 1 epsilon-rf = 1 vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 5 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 0 fourier-ny = 0 fourier-nz = 0 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 3 lincs-iter = 2 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Equal disre-mixed = false dr-fc = 200 dr-tau = 0 nstdisreout = 20 orire-fc = 0 orire-tau = 0 nstorireout = 20 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 2537 ref-t: 300 tau-t: 0.1 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 100, rlist from 5.034 to 5.287 When checking whether update groups are usable: Domain decomposition is not active, so there is no need for update groups The combination of rlist and box size prohibits the use of update groups NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical cpu stride of 2 System total charge: 0.000 Potential shift: LJ r^-12: -4.096e-09 r^-6: -6.400e-05, Coulomb -2e-01 Generated table with 12574 data points for 1-4 COUL. Tabscale = 2000 points/nm Generated table with 12574 data points for 1-4 LJ6. Tabscale = 2000 points/nm Generated table with 12574 data points for 1-4 LJ12. Tabscale = 2000 points/nm Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on common platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.287 nm, rlist 5.287 nm inner list: updated every 4 steps, buffer 0.006 nm, rlist 5.006 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.424 nm, rlist 5.424 nm inner list: updated every 4 steps, buffer 0.017 nm, rlist 5.017 nm Using Lorentz-Berthelot Lennard-Jones combination rule Removing pbc first time Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 484 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 1007 Atoms Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) RMS relative constraint deviation after constraining: 7.97e-09 Initial temperature: 305.424 K Started mdrun on rank 0 Thu Jun 16 10:06:48 2022 Step Time 0 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 8.49569e+02 2.38782e+03 1.86323e+03 1.57600e+02 -3.65167e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Potential 9.32331e+02 1.40818e+04 -1.22299e+03 -2.00907e+04 -1.40649e+03 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 3.19548e+03 1.78899e+03 1.78899e+03 3.02979e+02 -1.00559e+01 Constr. rmsd 6.76727e-09 Step Time 10 0.02000 Writing checkpoint, step 10 at Thu Jun 16 10:06:48 2022 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 9.63911e+02 2.29912e+03 1.86036e+03 1.51996e+02 -3.94441e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Potential 8.97231e+02 1.40935e+04 -1.25928e+03 -2.00020e+04 -1.38966e+03 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 3.20356e+03 1.81390e+03 1.78301e+03 3.03745e+02 -1.71576e+00 Constr. rmsd 1.15531e-08 Energy conservation over simulation part #1 of length 0.02 ps, time 0 to 0.02 ps Conserved energy drift: -2.97e-01 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 11 steps using 2 frames Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 9.06740e+02 2.34347e+03 1.86180e+03 1.54798e+02 -3.79804e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Potential 9.14781e+02 1.40877e+04 -1.24113e+03 -2.00464e+04 -1.39808e+03 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 3.19952e+03 1.80145e+03 1.78600e+03 3.03362e+02 -5.88581e+00 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) 1.08042e+03 1.07154e+02 -6.29895e+01 1.07154e+02 1.65307e+03 4.62121e+01 -6.29895e+01 4.62121e+01 1.17369e+03 Pressure (bar) -6.31638e-01 -2.13992e+00 1.51610e+00 -2.13992e+00 -1.49540e+01 -1.70220e+00 1.51610e+00 -1.70220e+00 -2.07180e+00 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.009960 0.090 0.0 NxN RF Elec. + LJ [F] 4.820976 183.197 71.3 NxN RF Elec. + LJ [V&F] 1.071328 57.852 22.5 NxN RF Electrostatics [F] 0.025344 0.786 0.3 NxN RF Electrostatics [V&F] 0.005632 0.203 0.1 1,4 nonbonded interactions 0.029183 2.626 1.0 Shift-X 0.001007 0.006 0.0 Bonds 0.006017 0.355 0.1 Propers 0.025916 5.935 2.3 Impropers 0.001870 0.389 0.2 Virial 0.002104 0.038 0.0 Calc-Ekin 0.004028 0.109 0.0 Lincs 0.006292 0.378 0.1 Lincs-Mat 0.024050 0.096 0.0 Constraint-V 0.011616 0.105 0.0 Constraint-Vir 0.000968 0.023 0.0 CMAP 0.000682 1.159 0.5 Urey-Bradley 0.020405 3.734 1.5 ----------------------------------------------------------------------------- Total 257.080 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 1 0.012 0.040 1.8 Force 1 1 11 0.416 1.371 62.3 NB X/F buffer ops. 1 1 21 0.000 0.001 0.1 Write traj. 1 1 2 0.225 0.742 33.7 Update 1 1 11 0.001 0.004 0.2 Constraints 1 1 13 0.013 0.042 1.9 Rest 0.000 0.001 0.1 ----------------------------------------------------------------------------- Total 0.667 2.201 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.667 0.667 99.9 (ns/day) (hour/ns) Performance: 2.849 8.423 Finished mdrun on rank 0 Thu Jun 16 10:06:48 2022 regressiontests-2026.2/complex/aminoacids/reference_d.tpr000066400000000000000000015022541510733302300236240ustar00rootroot00000000000000'&VERSION 2023.5-dev-20240306-e21277b456release,@&@&@&ProteinALANNH3H1HCH2H3CACT1HAHBCBCT3HB1HB2HB3COCYSNH1HNHCT2SGSHG1HSASPCGCCOD1OCOD2GLUHG2CDOE1OE2PHECD1HD1HPCE1HE1CZHZCD2HD2CE2HE2GLYHA1HA2HISND1NR2CPH1CPH2HR1NE2NR1HR3ILECG2HG21HG22HG23CG1HG11HG12HD3LYSCENZHZ1HZ2HZ3LEUHGHD11HD12HD13HD21HD22HD23METSDHE3ASNND2NH2PROCP3CP1CP2GLNHE21HE22ARGNENC2HEHH11HH12HH21HH22SEROGOH1THROG1VALHG13TRPCYNE1NYCPTCE3CZ3CZ2CH2HH2TYROHHHOT1OT2SOLOWOWT3HW1HWT3HW2O1NASODMGKPOTCSCESCALCLCLAZNSystem Protein-HC-alphaBackbone MainChain MainChain+Cb MainChain+H SideChain SideChain-Hrestf%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!>>>>>>>>>>@(??qŻ3>Za%?&` ~>%MBL?e[O>/^E?Bt>>-\Щ?n}&Qj>WP>?pZϕQ>ۚ]?eAܐQ>Ȓ>G?n>fz??Lj|>́Bg?&S$0>Kش ?jj+]4>xpt?j`i>Ձ^>?G(^9>|K?`5=s>ßaÎ7?6#H>t&`BxI?<ЖO|>^Չ?j?.2> ꔽ?eN$>T0t?&` ~>%MBL>+:wr@4=>P"=??>6&ڃ?I=>2ĕ2N6?p,A> #?6Q>@vS ?#)]>Bߣ|R>l,<`?*m>-v\[6? y2ަ>,Q)>~K~R=\r>H>Wd->a\П<=k׽ A&>A*8=|?>>ӡSI5 ?o+>윺A!?e[O>/^E?9AM>@4=?XTs\{>ۡ/k?8!?v>rD)w>?b2:<>sJ?cX4H>ޫ4x5S?Z~лf>$_?aC>^>e[:?s >G ?$s& >`\m?_P"U>wKuD?^~>RD2?>咠z>1>%?S%1>EXm?1 ] >ߺY_f?2Kw>Wq?`:f>Ғ`c(?Zj;>8r?Bt>>-\Щ>P"=??8!?v>rD)w>?V7>F Vy?A' ~>0d?BQ%>E?F?5`~>Yt?AbG5>8=!?RDGY> Y\>O&Sp=ǝ^ ?•Ij?9\Y?(R>OoI4U?0֑^>Ƌ{p?> b/? 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Improper Dih. CMAP Dih. 9.06737e+02 2.34346e+03 1.86180e+03 1.54795e+02 -3.79805e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Potential 9.14775e+02 1.40877e+04 -1.24114e+03 -2.00463e+04 -1.39807e+03 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 3.19952e+03 1.80145e+03 1.78601e+03 3.03361e+02 -5.88658e+00 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) 1.08042e+03 1.07093e+02 -6.30502e+01 1.07092e+02 1.65317e+03 4.61769e+01 -6.30485e+01 4.61766e+01 1.17369e+03 Pressure (bar) -6.31453e-01 -2.13849e+00 1.51789e+00 -2.13846e+00 -1.49565e+01 -1.70128e+00 1.51785e+00 -1.70128e+00 -2.07182e+00 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.009960 0.090 0.0 NxN RF Elec. + LJ [F] 4.815720 182.997 71.2 NxN RF Elec. + LJ [V&F] 1.070160 57.789 22.5 NxN RF Electrostatics [F] 0.030600 0.949 0.4 NxN RF Electrostatics [V&F] 0.006800 0.245 0.1 1,4 nonbonded interactions 0.029183 2.626 1.0 Shift-X 0.001007 0.006 0.0 Bonds 0.006017 0.355 0.1 Propers 0.025916 5.935 2.3 Impropers 0.001870 0.389 0.2 Virial 0.002104 0.038 0.0 Calc-Ekin 0.004028 0.109 0.0 Lincs 0.006292 0.378 0.1 Lincs-Mat 0.024050 0.096 0.0 Constraint-V 0.011616 0.105 0.0 Constraint-Vir 0.000968 0.023 0.0 CMAP 0.000682 1.159 0.5 Urey-Bradley 0.020405 3.734 1.5 ----------------------------------------------------------------------------- Total 257.022 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 1 0.012 0.038 1.9 Force 1 1 11 0.407 1.344 67.9 NB X/F buffer ops. 1 1 21 0.000 0.001 0.1 Write traj. 1 1 2 0.167 0.550 27.8 Update 1 1 11 0.001 0.004 0.2 Constraints 1 1 13 0.012 0.041 2.1 Rest 0.000 0.001 0.1 ----------------------------------------------------------------------------- Total 0.600 1.980 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.600 0.600 99.9 (ns/day) (hour/ns) Performance: 3.167 7.578 Finished mdrun on rank 0 Wed Jun 15 12:09:56 2022 regressiontests-2026.2/complex/aminoacids/reference_s.tpr000066400000000000000000011656041510733302300236470ustar00rootroot00000000000000'&VERSION 2023.5-dev-20240306-e21277b456releaseA0A0A0ProteinALANNH3H1HCH2H3CACT1HAHBCBCT3HB1HB2HB3COCYSNH1HNHCT2SGSHG1HSASPCGCCOD1OCOD2GLUHG2CDOE1OE2PHECD1HD1HPCE1HE1CZHZCD2HD2CE2HE2GLYHA1HA2HISND1NR2CPH1CPH2HR1NE2NR1HR3ILECG2HG21HG22HG23CG1HG11HG12HD3LYSCENZHZ1HZ2HZ3LEUHGHD11HD12HD13HD21HD22HD23METSDHE3ASNND2NH2PROCP3CP1CP2GLNHE21HE22ARGNENC2HEHH11HH12HH21HH22SEROGOH1THROG1VALHG13TRPCYNE1NYCPTCE3CZ3CZ2CH2HH2TYROHHHOT1OT2SOLOWOWT3HW1HWT3HW2O1NASODMGKPOTCSCESCALCLCLAZNSystem Protein-HC-alphaBackbone MainChain MainChain+Cb MainChain+H SideChain SideChain-Hrestf%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!>>>>>>>>>>@(?;6֠8)51/2r;*߬6ׁz:E4m ;wu6⼷;r6׊;* 6.D;t{73<7_V`972^ŝ;SP6+;P6 :9E44;6937A964;W>6xb;-o6R8)51/2r1X7#n[82(6r-׼8T?188BP1$8{0\8y2923eb'5P8qSp1o8lk1eH6Z.(7ȉ0)5P+]v6z.@8808|(0d;*߬6ׁz82(:£69Ʃ 4ے;6S;6Y:6V ; 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BB0q`DBĬÌF_ÈpyB}+Cas!DXhCຈ ][õB:D'FCDCĂBfR DgBÞC[ ùzHRAhHA;zkęBCڶD,BC*ǣDqD\P*}ھ;DDD;XÓDqTXĵCCcCBELô=D72WDI³;*}yD39 W. 3C!CҝD)Cp6B~'Q9C 0DmĞ\V¨ yC)O,C CC_~7Cn CCrM4(E D|@ZĴ{œ/îCÙD9z;qICkC%猵CoC%nQF NCC<xC^ºOÞDj#G`ҹ2CѢ^’8Q C@CeBgC%¯58EBYĀDkăDuϜċvCջDăCnú]CW$R­húPtC\)Dca"CŒC~)BDKø:D*`sCCRš|oD4DCYPê-@CãxeCAMnQD"_CA|A/2BٶQ*džJ?- lD-w0sݷ*CbĮzãB&BLB䋂BHC BÅ/\@DDUCBV*DSCD/Atį{C<^\.CNT D#є7f6OC` =C;PB㚾@jC{Dn;i@OdC{COD.,CtD(yWiCm`%A%CT}C] N?)aBC$Ñ9C`CNÌ:nCCBvD5D fdx?xl 5C%±Ç3'״pBZk1Íc‹%4VCЌCp2bÁC} (!Cb@ɰDQmDB \)ŹXK5%DmZ8Cy1qD ăLH C[¾I }äKDBC$S xÌFT…y+ C7rù*?GE coDA{P/AqCur(LBzD zCwÔXÐX"CD~IA4C#C0DB6 +6# D0u*D'm7CO‡r±`DjCUq)CXʔC1"AD1DB\CAErD#fÖCGCmò'$Ď6UĉCD0{öCXDxCX30ĥCyCLD3BkîE\jp~DH.B$.JCopC^Û-D/l-(1BB@\C£W8E#ApD:wÓnC(C!XCf/B>DaoCAiCjÅCCZeuB`É6#:XÎD~D*V:C*/EYGChL .AZ(/¯BpC2DLzhdB CFpJOr-zC\CPD+Ú$C} Ī8DÛD[':C7 nR^DClC|f08mDϑ6),ù(&CBGC^úCECC\]CopBέAq>h&BeÄDjQH S߄C5L3DUIEIANl=(S@Bf@p66AlfAlD`BE_K DÂ0%KE"ÇD:‹^qC\#BAYߋ6:hބCB;!/BOG0'oď DWD^CUġNCC DěwA(CfNyrVDBr~CC+Gt.|QU8ա9 рCYC{ BChYC|BBMB]CGbCAV0&ÉFBQBB¼DqEWE+C =C&)3V$regressiontests-2026.2/complex/aminoacids/reference_s.warn000066400000000000000000000000001510733302300237620ustar00rootroot00000000000000regressiontests-2026.2/complex/aminoacids/topol.top000066400000000000000000011005311510733302300225050ustar00rootroot00000000000000; ; File 'topol.top' was generated ; By user: lindahl (1025) ; On host: tcbs06 ; At date: Sun Nov 25 11:24:58 2012 ; ; This is a standalone topology file ; ; It was generated using program: ; pdb2gmx - VERSION 4.6-dev-20121124-6e1d465 ; ; Command line was: ; pdb2gmx -f ala -ignh ; ; Force field was read from the standard Gromacs share directory. ; ; Include forcefield parameters #include "charmm27.ff/forcefield.itp" [ moleculetype ] ; Name nrexcl Protein 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB massB ; residue 2 ALA rtp ALA q +1.0 1 NH3 2 ALA N 1 -0.3 14.007 ; qtot -0.3 2 HC 2 ALA H1 2 0.33 1.008 ; qtot 0.03 3 HC 2 ALA H2 3 0.33 1.008 ; qtot 0.36 4 HC 2 ALA H3 4 0.33 1.008 ; qtot 0.69 5 CT1 2 ALA CA 5 0.21 12.011 ; qtot 0.9 6 HB 2 ALA HA 6 0.1 1.008 ; qtot 1 7 CT3 2 ALA CB 7 -0.27 12.011 ; qtot 0.73 8 HA 2 ALA HB1 8 0.09 1.008 ; qtot 0.82 9 HA 2 ALA HB2 9 0.09 1.008 ; qtot 0.91 10 HA 2 ALA HB3 10 0.09 1.008 ; qtot 1 11 C 2 ALA C 11 0.51 12.011 ; qtot 1.51 12 O 2 ALA O 12 -0.51 15.999 ; qtot 1 ; residue 3 CYS rtp CYS q 0.0 13 NH1 3 CYS N 13 -0.47 14.007 ; qtot 0.53 14 H 3 CYS HN 14 0.31 1.008 ; qtot 0.84 15 CT1 3 CYS CA 15 0.07 12.011 ; qtot 0.91 16 HB 3 CYS HA 16 0.09 1.008 ; qtot 1 17 CT2 3 CYS CB 17 -0.11 12.011 ; qtot 0.89 18 HA 3 CYS HB1 18 0.09 1.008 ; qtot 0.98 19 HA 3 CYS HB2 19 0.09 1.008 ; qtot 1.07 20 S 3 CYS SG 20 -0.23 32.06 ; qtot 0.84 21 HS 3 CYS HG1 21 0.16 1.008 ; qtot 1 22 C 3 CYS C 22 0.51 12.011 ; qtot 1.51 23 O 3 CYS O 23 -0.51 15.999 ; qtot 1 ; residue 4 ASP rtp ASP q -1.0 24 NH1 4 ASP N 24 -0.47 14.007 ; qtot 0.53 25 H 4 ASP HN 25 0.31 1.008 ; qtot 0.84 26 CT1 4 ASP CA 26 0.07 12.011 ; qtot 0.91 27 HB 4 ASP HA 27 0.09 1.008 ; qtot 1 28 CT2 4 ASP CB 28 -0.28 12.011 ; qtot 0.72 29 HA 4 ASP HB1 29 0.09 1.008 ; qtot 0.81 30 HA 4 ASP HB2 30 0.09 1.008 ; qtot 0.9 31 CC 4 ASP CG 31 0.62 12.011 ; qtot 1.52 32 OC 4 ASP OD1 32 -0.76 15.999 ; qtot 0.76 33 OC 4 ASP OD2 33 -0.76 15.999 ; qtot 0 34 C 4 ASP C 34 0.51 12.011 ; qtot 0.51 35 O 4 ASP O 35 -0.51 15.999 ; qtot 0 ; residue 5 GLU rtp GLU q -1.0 36 NH1 5 GLU N 36 -0.47 14.007 ; qtot -0.47 37 H 5 GLU HN 37 0.31 1.008 ; qtot -0.16 38 CT1 5 GLU CA 38 0.07 12.011 ; qtot -0.09 39 HB 5 GLU HA 39 0.09 1.008 ; qtot 0 40 CT2 5 GLU CB 40 -0.18 12.011 ; qtot -0.18 41 HA 5 GLU HB1 41 0.09 1.008 ; qtot -0.09 42 HA 5 GLU HB2 42 0.09 1.008 ; qtot 0 43 CT2 5 GLU CG 43 -0.28 12.011 ; qtot -0.28 44 HA 5 GLU HG1 44 0.09 1.008 ; qtot -0.19 45 HA 5 GLU HG2 45 0.09 1.008 ; qtot -0.1 46 CC 5 GLU CD 46 0.62 12.011 ; qtot 0.52 47 OC 5 GLU OE1 47 -0.76 15.999 ; qtot -0.24 48 OC 5 GLU OE2 48 -0.76 15.999 ; qtot -1 49 C 5 GLU C 49 0.51 12.011 ; qtot -0.49 50 O 5 GLU O 50 -0.51 15.999 ; qtot -1 ; residue 6 PHE rtp PHE q 0.0 51 NH1 6 PHE N 51 -0.47 14.007 ; qtot -1.47 52 H 6 PHE HN 52 0.31 1.008 ; qtot -1.16 53 CT1 6 PHE CA 53 0.07 12.011 ; qtot -1.09 54 HB 6 PHE HA 54 0.09 1.008 ; qtot -1 55 CT2 6 PHE CB 55 -0.18 12.011 ; qtot -1.18 56 HA 6 PHE HB1 56 0.09 1.008 ; qtot -1.09 57 HA 6 PHE HB2 57 0.09 1.008 ; qtot -1 58 CA 6 PHE CG 58 0 12.011 ; qtot -1 59 CA 6 PHE CD1 59 -0.115 12.011 ; qtot -1.115 60 HP 6 PHE HD1 60 0.115 1.008 ; qtot -1 61 CA 6 PHE CE1 61 -0.115 12.011 ; qtot -1.115 62 HP 6 PHE HE1 62 0.115 1.008 ; qtot -1 63 CA 6 PHE CZ 63 -0.115 12.011 ; qtot -1.115 64 HP 6 PHE HZ 64 0.115 1.008 ; qtot -1 65 CA 6 PHE CD2 65 -0.115 12.011 ; qtot -1.115 66 HP 6 PHE HD2 66 0.115 1.008 ; qtot -1 67 CA 6 PHE CE2 67 -0.115 12.011 ; qtot -1.115 68 HP 6 PHE HE2 68 0.115 1.008 ; qtot -1 69 C 6 PHE C 69 0.51 12.011 ; qtot -0.49 70 O 6 PHE O 70 -0.51 15.999 ; qtot -1 ; residue 7 GLY rtp GLY q 0.0 71 NH1 7 GLY N 71 -0.47 14.007 ; qtot -1.47 72 H 7 GLY HN 72 0.31 1.008 ; qtot -1.16 73 CT2 7 GLY CA 73 -0.02 12.011 ; qtot -1.18 74 HB 7 GLY HA1 74 0.09 1.008 ; qtot -1.09 75 HB 7 GLY HA2 75 0.09 1.008 ; qtot -1 76 C 7 GLY C 76 0.51 12.011 ; qtot -0.49 77 O 7 GLY O 77 -0.51 15.999 ; qtot -1 ; residue 8 HIS rtp HSE q 0.0 78 NH1 8 HIS N 78 -0.47 14.007 ; qtot -1.47 79 H 8 HIS HN 79 0.31 1.008 ; qtot -1.16 80 CT1 8 HIS CA 80 0.07 12.011 ; qtot -1.09 81 HB 8 HIS HA 81 0.09 1.008 ; qtot -1 82 CT2 8 HIS CB 82 -0.08 12.011 ; qtot -1.08 83 HA 8 HIS HB1 83 0.09 1.008 ; qtot -0.99 84 HA 8 HIS HB2 84 0.09 1.008 ; qtot -0.9 85 NR2 8 HIS ND1 85 -0.7 14.007 ; qtot -1.6 86 CPH1 8 HIS CG 86 0.22 12.011 ; qtot -1.38 87 CPH2 8 HIS CE1 87 0.25 12.011 ; qtot -1.13 88 HR1 8 HIS HE1 88 0.13 1.008 ; qtot -1 89 NR1 8 HIS NE2 89 -0.36 14.007 ; qtot -1.36 90 H 8 HIS HE2 90 0.32 1.008 ; qtot -1.04 91 CPH1 8 HIS CD2 91 -0.05 12.011 ; qtot -1.09 92 HR3 8 HIS HD2 92 0.09 1.008 ; qtot -1 93 C 8 HIS C 93 0.51 12.011 ; qtot -0.49 94 O 8 HIS O 94 -0.51 15.999 ; qtot -1 ; residue 9 ILE rtp ILE q 0.0 95 NH1 9 ILE N 95 -0.47 14.007 ; qtot -1.47 96 H 9 ILE HN 96 0.31 1.008 ; qtot -1.16 97 CT1 9 ILE CA 97 0.07 12.011 ; qtot -1.09 98 HB 9 ILE HA 98 0.09 1.008 ; qtot -1 99 CT1 9 ILE CB 99 -0.09 12.011 ; qtot -1.09 100 HA 9 ILE HB 100 0.09 1.008 ; qtot -1 101 CT3 9 ILE CG2 101 -0.27 12.011 ; qtot -1.27 102 HA 9 ILE HG21 102 0.09 1.008 ; qtot -1.18 103 HA 9 ILE HG22 103 0.09 1.008 ; qtot -1.09 104 HA 9 ILE HG23 104 0.09 1.008 ; qtot -1 105 CT2 9 ILE CG1 105 -0.18 12.011 ; qtot -1.18 106 HA 9 ILE HG11 106 0.09 1.008 ; qtot -1.09 107 HA 9 ILE HG12 107 0.09 1.008 ; qtot -1 108 CT3 9 ILE CD 108 -0.27 12.011 ; qtot -1.27 109 HA 9 ILE HD1 109 0.09 1.008 ; qtot -1.18 110 HA 9 ILE HD2 110 0.09 1.008 ; qtot -1.09 111 HA 9 ILE HD3 111 0.09 1.008 ; qtot -1 112 C 9 ILE C 112 0.51 12.011 ; qtot -0.49 113 O 9 ILE O 113 -0.51 15.999 ; qtot -1 ; residue 10 LYS rtp LYS q +1.0 114 NH1 10 LYS N 114 -0.47 14.007 ; qtot -1.47 115 H 10 LYS HN 115 0.31 1.008 ; qtot -1.16 116 CT1 10 LYS CA 116 0.07 12.011 ; qtot -1.09 117 HB 10 LYS HA 117 0.09 1.008 ; qtot -1 118 CT2 10 LYS CB 118 -0.18 12.011 ; qtot -1.18 119 HA 10 LYS HB1 119 0.09 1.008 ; qtot -1.09 120 HA 10 LYS HB2 120 0.09 1.008 ; qtot -1 121 CT2 10 LYS CG 121 -0.18 12.011 ; qtot -1.18 122 HA 10 LYS HG1 122 0.09 1.008 ; qtot -1.09 123 HA 10 LYS HG2 123 0.09 1.008 ; qtot -1 124 CT2 10 LYS CD 124 -0.18 12.011 ; qtot -1.18 125 HA 10 LYS HD1 125 0.09 1.008 ; qtot -1.09 126 HA 10 LYS HD2 126 0.09 1.008 ; qtot -1 127 CT2 10 LYS CE 127 0.21 12.011 ; qtot -0.79 128 HA 10 LYS HE1 128 0.05 1.008 ; qtot -0.74 129 HA 10 LYS HE2 129 0.05 1.008 ; qtot -0.69 130 NH3 10 LYS NZ 130 -0.3 14.007 ; qtot -0.99 131 HC 10 LYS HZ1 131 0.33 1.008 ; qtot -0.66 132 HC 10 LYS HZ2 132 0.33 1.008 ; qtot -0.33 133 HC 10 LYS HZ3 133 0.33 1.008 ; qtot 0 134 C 10 LYS C 134 0.51 12.011 ; qtot 0.51 135 O 10 LYS O 135 -0.51 15.999 ; qtot 0 ; residue 11 LEU rtp LEU q 0.0 136 NH1 11 LEU N 136 -0.47 14.007 ; qtot -0.47 137 H 11 LEU HN 137 0.31 1.008 ; qtot -0.16 138 CT1 11 LEU CA 138 0.07 12.011 ; qtot -0.09 139 HB 11 LEU HA 139 0.09 1.008 ; qtot 0 140 CT2 11 LEU CB 140 -0.18 12.011 ; qtot -0.18 141 HA 11 LEU HB1 141 0.09 1.008 ; qtot -0.09 142 HA 11 LEU HB2 142 0.09 1.008 ; qtot 0 143 CT1 11 LEU CG 143 -0.09 12.011 ; qtot -0.09 144 HA 11 LEU HG 144 0.09 1.008 ; qtot 0 145 CT3 11 LEU CD1 145 -0.27 12.011 ; qtot -0.27 146 HA 11 LEU HD11 146 0.09 1.008 ; qtot -0.18 147 HA 11 LEU HD12 147 0.09 1.008 ; qtot -0.09 148 HA 11 LEU HD13 148 0.09 1.008 ; qtot 0 149 CT3 11 LEU CD2 149 -0.27 12.011 ; qtot -0.27 150 HA 11 LEU HD21 150 0.09 1.008 ; qtot -0.18 151 HA 11 LEU HD22 151 0.09 1.008 ; qtot -0.09 152 HA 11 LEU HD23 152 0.09 1.008 ; qtot 0 153 C 11 LEU C 153 0.51 12.011 ; qtot 0.51 154 O 11 LEU O 154 -0.51 15.999 ; qtot 0 ; residue 12 MET rtp MET q 0.0 155 NH1 12 MET N 155 -0.47 14.007 ; qtot -0.47 156 H 12 MET HN 156 0.31 1.008 ; qtot -0.16 157 CT1 12 MET CA 157 0.07 12.011 ; qtot -0.09 158 HB 12 MET HA 158 0.09 1.008 ; qtot 0 159 CT2 12 MET CB 159 -0.18 12.011 ; qtot -0.18 160 HA 12 MET HB1 160 0.09 1.008 ; qtot -0.09 161 HA 12 MET HB2 161 0.09 1.008 ; qtot 0 162 CT2 12 MET CG 162 -0.14 12.011 ; qtot -0.14 163 HA 12 MET HG1 163 0.09 1.008 ; qtot -0.05 164 HA 12 MET HG2 164 0.09 1.008 ; qtot 0.04 165 S 12 MET SD 165 -0.09 32.06 ; qtot -0.05 166 CT3 12 MET CE 166 -0.22 12.011 ; qtot -0.27 167 HA 12 MET HE1 167 0.09 1.008 ; qtot -0.18 168 HA 12 MET HE2 168 0.09 1.008 ; qtot -0.09 169 HA 12 MET HE3 169 0.09 1.008 ; qtot 0 170 C 12 MET C 170 0.51 12.011 ; qtot 0.51 171 O 12 MET O 171 -0.51 15.999 ; qtot 0 ; residue 13 ASN rtp ASN q 0.0 172 NH1 13 ASN N 172 -0.47 14.007 ; qtot -0.47 173 H 13 ASN HN 173 0.31 1.008 ; qtot -0.16 174 CT1 13 ASN CA 174 0.07 12.011 ; qtot -0.09 175 HB 13 ASN HA 175 0.09 1.008 ; qtot 0 176 CT2 13 ASN CB 176 -0.18 12.011 ; qtot -0.18 177 HA 13 ASN HB1 177 0.09 1.008 ; qtot -0.09 178 HA 13 ASN HB2 178 0.09 1.008 ; qtot 0 179 CC 13 ASN CG 179 0.55 12.011 ; qtot 0.55 180 O 13 ASN OD1 180 -0.55 15.999 ; qtot 0 181 NH2 13 ASN ND2 181 -0.62 14.007 ; qtot -0.62 182 H 13 ASN HD21 182 0.32 1.008 ; qtot -0.3 183 H 13 ASN HD22 183 0.3 1.008 ; qtot 0 184 C 13 ASN C 184 0.51 12.011 ; qtot 0.51 185 O 13 ASN O 185 -0.51 15.999 ; qtot 0 ; residue 14 PRO rtp PRO q 0.0 186 N 14 PRO N 186 -0.29 14.007 ; qtot -0.29 187 CP3 14 PRO CD 187 0 12.011 ; qtot -0.29 188 HA 14 PRO HD1 188 0.09 1.008 ; qtot -0.2 189 HA 14 PRO HD2 189 0.09 1.008 ; qtot -0.11 190 CP1 14 PRO CA 190 0.02 12.011 ; qtot -0.09 191 HB 14 PRO HA 191 0.09 1.008 ; qtot 0 192 CP2 14 PRO CB 192 -0.18 12.011 ; qtot -0.18 193 HA 14 PRO HB1 193 0.09 1.008 ; qtot -0.09 194 HA 14 PRO HB2 194 0.09 1.008 ; qtot 0 195 CP2 14 PRO CG 195 -0.18 12.011 ; qtot -0.18 196 HA 14 PRO HG1 196 0.09 1.008 ; qtot -0.09 197 HA 14 PRO HG2 197 0.09 1.008 ; qtot 0 198 C 14 PRO C 198 0.51 12.011 ; qtot 0.51 199 O 14 PRO O 199 -0.51 15.999 ; qtot 0 ; residue 15 GLN rtp GLN q 0.0 200 NH1 15 GLN N 200 -0.47 14.007 ; qtot -0.47 201 H 15 GLN HN 201 0.31 1.008 ; qtot -0.16 202 CT1 15 GLN CA 202 0.07 12.011 ; qtot -0.09 203 HB 15 GLN HA 203 0.09 1.008 ; qtot 0 204 CT2 15 GLN CB 204 -0.18 12.011 ; qtot -0.18 205 HA 15 GLN HB1 205 0.09 1.008 ; qtot -0.09 206 HA 15 GLN HB2 206 0.09 1.008 ; qtot 0 207 CT2 15 GLN CG 207 -0.18 12.011 ; qtot -0.18 208 HA 15 GLN HG1 208 0.09 1.008 ; qtot -0.09 209 HA 15 GLN HG2 209 0.09 1.008 ; qtot 0 210 CC 15 GLN CD 210 0.55 12.011 ; qtot 0.55 211 O 15 GLN OE1 211 -0.55 15.999 ; qtot 0 212 NH2 15 GLN NE2 212 -0.62 14.007 ; qtot -0.62 213 H 15 GLN HE21 213 0.32 1.008 ; qtot -0.3 214 H 15 GLN HE22 214 0.3 1.008 ; qtot 0 215 C 15 GLN C 215 0.51 12.011 ; qtot 0.51 216 O 15 GLN O 216 -0.51 15.999 ; qtot 0 ; residue 16 ARG rtp ARG q +1.0 217 NH1 16 ARG N 217 -0.47 14.007 ; qtot -0.47 218 H 16 ARG HN 218 0.31 1.008 ; qtot -0.16 219 CT1 16 ARG CA 219 0.07 12.011 ; qtot -0.09 220 HB 16 ARG HA 220 0.09 1.008 ; qtot 0 221 CT2 16 ARG CB 221 -0.18 12.011 ; qtot -0.18 222 HA 16 ARG HB1 222 0.09 1.008 ; qtot -0.09 223 HA 16 ARG HB2 223 0.09 1.008 ; qtot 0 224 CT2 16 ARG CG 224 -0.18 12.011 ; qtot -0.18 225 HA 16 ARG HG1 225 0.09 1.008 ; qtot -0.09 226 HA 16 ARG HG2 226 0.09 1.008 ; qtot 0 227 CT2 16 ARG CD 227 0.2 12.011 ; qtot 0.2 228 HA 16 ARG HD1 228 0.09 1.008 ; qtot 0.29 229 HA 16 ARG HD2 229 0.09 1.008 ; qtot 0.38 230 NC2 16 ARG NE 230 -0.7 14.007 ; qtot -0.32 231 HC 16 ARG HE 231 0.44 1.008 ; qtot 0.12 232 C 16 ARG CZ 232 0.64 12.011 ; qtot 0.76 233 NC2 16 ARG NH1 233 -0.8 14.007 ; qtot -0.04 234 HC 16 ARG HH11 234 0.46 1.008 ; qtot 0.42 235 HC 16 ARG HH12 235 0.46 1.008 ; qtot 0.88 236 NC2 16 ARG NH2 236 -0.8 14.007 ; qtot 0.08 237 HC 16 ARG HH21 237 0.46 1.008 ; qtot 0.54 238 HC 16 ARG HH22 238 0.46 1.008 ; qtot 1 239 C 16 ARG C 239 0.51 12.011 ; qtot 1.51 240 O 16 ARG O 240 -0.51 15.999 ; qtot 1 ; residue 17 SER rtp SER q 0.0 241 NH1 17 SER N 241 -0.47 14.007 ; qtot 0.53 242 H 17 SER HN 242 0.31 1.008 ; qtot 0.84 243 CT1 17 SER CA 243 0.07 12.011 ; qtot 0.91 244 HB 17 SER HA 244 0.09 1.008 ; qtot 1 245 CT2 17 SER CB 245 0.05 12.011 ; qtot 1.05 246 HA 17 SER HB1 246 0.09 1.008 ; qtot 1.14 247 HA 17 SER HB2 247 0.09 1.008 ; qtot 1.23 248 OH1 17 SER OG 248 -0.66 15.999 ; qtot 0.57 249 H 17 SER HG1 249 0.43 1.008 ; qtot 1 250 C 17 SER C 250 0.51 12.011 ; qtot 1.51 251 O 17 SER O 251 -0.51 15.999 ; qtot 1 ; residue 18 THR rtp THR q 0.0 252 NH1 18 THR N 252 -0.47 14.007 ; qtot 0.53 253 H 18 THR HN 253 0.31 1.008 ; qtot 0.84 254 CT1 18 THR CA 254 0.07 12.011 ; qtot 0.91 255 HB 18 THR HA 255 0.09 1.008 ; qtot 1 256 CT1 18 THR CB 256 0.14 12.011 ; qtot 1.14 257 HA 18 THR HB 257 0.09 1.008 ; qtot 1.23 258 OH1 18 THR OG1 258 -0.66 15.999 ; qtot 0.57 259 H 18 THR HG1 259 0.43 1.008 ; qtot 1 260 CT3 18 THR CG2 260 -0.27 12.011 ; qtot 0.73 261 HA 18 THR HG21 261 0.09 1.008 ; qtot 0.82 262 HA 18 THR HG22 262 0.09 1.008 ; qtot 0.91 263 HA 18 THR HG23 263 0.09 1.008 ; qtot 1 264 C 18 THR C 264 0.51 12.011 ; qtot 1.51 265 O 18 THR O 265 -0.51 15.999 ; qtot 1 ; residue 19 VAL rtp VAL q 0.0 266 NH1 19 VAL N 266 -0.47 14.007 ; qtot 0.53 267 H 19 VAL HN 267 0.31 1.008 ; qtot 0.84 268 CT1 19 VAL CA 268 0.07 12.011 ; qtot 0.91 269 HB 19 VAL HA 269 0.09 1.008 ; qtot 1 270 CT1 19 VAL CB 270 -0.09 12.011 ; qtot 0.91 271 HA 19 VAL HB 271 0.09 1.008 ; qtot 1 272 CT3 19 VAL CG1 272 -0.27 12.011 ; qtot 0.73 273 HA 19 VAL HG11 273 0.09 1.008 ; qtot 0.82 274 HA 19 VAL HG12 274 0.09 1.008 ; qtot 0.91 275 HA 19 VAL HG13 275 0.09 1.008 ; qtot 1 276 CT3 19 VAL CG2 276 -0.27 12.011 ; qtot 0.73 277 HA 19 VAL HG21 277 0.09 1.008 ; qtot 0.82 278 HA 19 VAL HG22 278 0.09 1.008 ; qtot 0.91 279 HA 19 VAL HG23 279 0.09 1.008 ; qtot 1 280 C 19 VAL C 280 0.51 12.011 ; qtot 1.51 281 O 19 VAL O 281 -0.51 15.999 ; qtot 1 ; residue 20 TRP rtp TRP q 0.0 282 NH1 20 TRP N 282 -0.47 14.007 ; qtot 0.53 283 H 20 TRP HN 283 0.31 1.008 ; qtot 0.84 284 CT1 20 TRP CA 284 0.07 12.011 ; qtot 0.91 285 HB 20 TRP HA 285 0.09 1.008 ; qtot 1 286 CT2 20 TRP CB 286 -0.18 12.011 ; qtot 0.82 287 HA 20 TRP HB1 287 0.09 1.008 ; qtot 0.91 288 HA 20 TRP HB2 288 0.09 1.008 ; qtot 1 289 CY 20 TRP CG 289 -0.03 12.011 ; qtot 0.97 290 CA 20 TRP CD1 290 0.035 12.011 ; qtot 1.005 291 HP 20 TRP HD1 291 0.115 1.008 ; qtot 1.12 292 NY 20 TRP NE1 292 -0.61 14.007 ; qtot 0.51 293 H 20 TRP HE1 293 0.38 1.008 ; qtot 0.89 294 CPT 20 TRP CE2 294 0.13 12.011 ; qtot 1.02 295 CPT 20 TRP CD2 295 -0.02 12.011 ; qtot 1 296 CA 20 TRP CE3 296 -0.115 12.011 ; qtot 0.885 297 HP 20 TRP HE3 297 0.115 1.008 ; qtot 1 298 CA 20 TRP CZ3 298 -0.115 12.011 ; qtot 0.885 299 HP 20 TRP HZ3 299 0.115 1.008 ; qtot 1 300 CA 20 TRP CZ2 300 -0.115 12.011 ; qtot 0.885 301 HP 20 TRP HZ2 301 0.115 1.008 ; qtot 1 302 CA 20 TRP CH2 302 -0.115 12.011 ; qtot 0.885 303 HP 20 TRP HH2 303 0.115 1.008 ; qtot 1 304 C 20 TRP C 304 0.51 12.011 ; qtot 1.51 305 O 20 TRP O 305 -0.51 15.999 ; qtot 1 ; residue 21 TYR rtp TYR q 0.0 306 NH1 21 TYR N 306 -0.47 14.007 ; qtot 0.53 307 H 21 TYR HN 307 0.31 1.008 ; qtot 0.84 308 CT1 21 TYR CA 308 0.07 12.011 ; qtot 0.91 309 HB 21 TYR HA 309 0.09 1.008 ; qtot 1 310 CT2 21 TYR CB 310 -0.18 12.011 ; qtot 0.82 311 HA 21 TYR HB1 311 0.09 1.008 ; qtot 0.91 312 HA 21 TYR HB2 312 0.09 1.008 ; qtot 1 313 CA 21 TYR CG 313 0 12.011 ; qtot 1 314 CA 21 TYR CD1 314 -0.115 12.011 ; qtot 0.885 315 HP 21 TYR HD1 315 0.115 1.008 ; qtot 1 316 CA 21 TYR CE1 316 -0.115 12.011 ; qtot 0.885 317 HP 21 TYR HE1 317 0.115 1.008 ; qtot 1 318 CA 21 TYR CZ 318 0.11 12.011 ; qtot 1.11 319 OH1 21 TYR OH 319 -0.54 15.999 ; qtot 0.57 320 H 21 TYR HH 320 0.43 1.008 ; qtot 1 321 CA 21 TYR CD2 321 -0.115 12.011 ; qtot 0.885 322 HP 21 TYR HD2 322 0.115 1.008 ; qtot 1 323 CA 21 TYR CE2 323 -0.115 12.011 ; qtot 0.885 324 HP 21 TYR HE2 324 0.115 1.008 ; qtot 1 325 C 21 TYR C 325 0.51 12.011 ; qtot 1.51 326 O 21 TYR O 326 -0.51 15.999 ; qtot 1 ; residue 22 LYS rtp LYS q +1.0 327 NH1 22 LYS N 327 -0.47 14.007 ; qtot 0.53 328 H 22 LYS HN 328 0.31 1.008 ; qtot 0.84 329 CT1 22 LYS CA 329 0.07 12.011 ; qtot 0.91 330 HB 22 LYS HA 330 0.09 1.008 ; qtot 1 331 CT2 22 LYS CB 331 -0.18 12.011 ; qtot 0.82 332 HA 22 LYS HB1 332 0.09 1.008 ; qtot 0.91 333 HA 22 LYS HB2 333 0.09 1.008 ; qtot 1 334 CT2 22 LYS CG 334 -0.18 12.011 ; qtot 0.82 335 HA 22 LYS HG1 335 0.09 1.008 ; qtot 0.91 336 HA 22 LYS HG2 336 0.09 1.008 ; qtot 1 337 CT2 22 LYS CD 337 -0.18 12.011 ; qtot 0.82 338 HA 22 LYS HD1 338 0.09 1.008 ; qtot 0.91 339 HA 22 LYS HD2 339 0.09 1.008 ; qtot 1 340 CT2 22 LYS CE 340 0.21 12.011 ; qtot 1.21 341 HA 22 LYS HE1 341 0.05 1.008 ; qtot 1.26 342 HA 22 LYS HE2 342 0.05 1.008 ; qtot 1.31 343 NH3 22 LYS NZ 343 -0.3 14.007 ; qtot 1.01 344 HC 22 LYS HZ1 344 0.33 1.008 ; qtot 1.34 345 HC 22 LYS HZ2 345 0.33 1.008 ; qtot 1.67 346 HC 22 LYS HZ3 346 0.33 1.008 ; qtot 2 347 C 22 LYS C 347 0.51 12.011 ; qtot 2.51 348 O 22 LYS O 348 -0.51 15.999 ; qtot 2 ; residue 23 GLU rtp GLU q -1.0 349 NH1 23 GLU N 349 -0.47 14.007 ; qtot 1.53 350 H 23 GLU HN 350 0.31 1.008 ; qtot 1.84 351 CT1 23 GLU CA 351 0.07 12.011 ; qtot 1.91 352 HB 23 GLU HA 352 0.09 1.008 ; qtot 2 353 CT2 23 GLU CB 353 -0.18 12.011 ; qtot 1.82 354 HA 23 GLU HB1 354 0.09 1.008 ; qtot 1.91 355 HA 23 GLU HB2 355 0.09 1.008 ; qtot 2 356 CT2 23 GLU CG 356 -0.28 12.011 ; qtot 1.72 357 HA 23 GLU HG1 357 0.09 1.008 ; qtot 1.81 358 HA 23 GLU HG2 358 0.09 1.008 ; qtot 1.9 359 CC 23 GLU CD 359 0.62 12.011 ; qtot 2.52 360 OC 23 GLU OE1 360 -0.76 15.999 ; qtot 1.76 361 OC 23 GLU OE2 361 -0.76 15.999 ; qtot 1 362 C 23 GLU C 362 0.51 12.011 ; qtot 1.51 363 O 23 GLU O 363 -0.51 15.999 ; qtot 1 ; residue 24 TRP rtp TRP q 0.0 364 NH1 24 TRP N 364 -0.47 14.007 ; qtot 0.53 365 H 24 TRP HN 365 0.31 1.008 ; qtot 0.84 366 CT1 24 TRP CA 366 0.07 12.011 ; qtot 0.91 367 HB 24 TRP HA 367 0.09 1.008 ; qtot 1 368 CT2 24 TRP CB 368 -0.18 12.011 ; qtot 0.82 369 HA 24 TRP HB1 369 0.09 1.008 ; qtot 0.91 370 HA 24 TRP HB2 370 0.09 1.008 ; qtot 1 371 CY 24 TRP CG 371 -0.03 12.011 ; qtot 0.97 372 CA 24 TRP CD1 372 0.035 12.011 ; qtot 1.005 373 HP 24 TRP HD1 373 0.115 1.008 ; qtot 1.12 374 NY 24 TRP NE1 374 -0.61 14.007 ; qtot 0.51 375 H 24 TRP HE1 375 0.38 1.008 ; qtot 0.89 376 CPT 24 TRP CE2 376 0.13 12.011 ; qtot 1.02 377 CPT 24 TRP CD2 377 -0.02 12.011 ; qtot 1 378 CA 24 TRP CE3 378 -0.115 12.011 ; qtot 0.885 379 HP 24 TRP HE3 379 0.115 1.008 ; qtot 1 380 CA 24 TRP CZ3 380 -0.115 12.011 ; qtot 0.885 381 HP 24 TRP HZ3 381 0.115 1.008 ; qtot 1 382 CA 24 TRP CZ2 382 -0.115 12.011 ; qtot 0.885 383 HP 24 TRP HZ2 383 0.115 1.008 ; qtot 1 384 CA 24 TRP CH2 384 -0.115 12.011 ; qtot 0.885 385 HP 24 TRP HH2 385 0.115 1.008 ; qtot 1 386 C 24 TRP C 386 0.51 12.011 ; qtot 1.51 387 O 24 TRP O 387 -0.51 15.999 ; qtot 1 ; residue 25 PRO rtp PRO q 0.0 388 N 25 PRO N 388 -0.29 14.007 ; qtot 0.71 389 CP3 25 PRO CD 389 0 12.011 ; qtot 0.71 390 HA 25 PRO HD1 390 0.09 1.008 ; qtot 0.8 391 HA 25 PRO HD2 391 0.09 1.008 ; qtot 0.89 392 CP1 25 PRO CA 392 0.02 12.011 ; qtot 0.91 393 HB 25 PRO HA 393 0.09 1.008 ; qtot 1 394 CP2 25 PRO CB 394 -0.18 12.011 ; qtot 0.82 395 HA 25 PRO HB1 395 0.09 1.008 ; qtot 0.91 396 HA 25 PRO HB2 396 0.09 1.008 ; qtot 1 397 CP2 25 PRO CG 397 -0.18 12.011 ; qtot 0.82 398 HA 25 PRO HG1 398 0.09 1.008 ; qtot 0.91 399 HA 25 PRO HG2 399 0.09 1.008 ; qtot 1 400 C 25 PRO C 400 0.51 12.011 ; qtot 1.51 401 O 25 PRO O 401 -0.51 15.999 ; qtot 1 ; residue 26 PRO rtp PRO q 0.0 402 N 26 PRO N 402 -0.29 14.007 ; qtot 0.71 403 CP3 26 PRO CD 403 0 12.011 ; qtot 0.71 404 HA 26 PRO HD1 404 0.09 1.008 ; qtot 0.8 405 HA 26 PRO HD2 405 0.09 1.008 ; qtot 0.89 406 CP1 26 PRO CA 406 0.02 12.011 ; qtot 0.91 407 HB 26 PRO HA 407 0.09 1.008 ; qtot 1 408 CP2 26 PRO CB 408 -0.18 12.011 ; qtot 0.82 409 HA 26 PRO HB1 409 0.09 1.008 ; qtot 0.91 410 HA 26 PRO HB2 410 0.09 1.008 ; qtot 1 411 CP2 26 PRO CG 411 -0.18 12.011 ; qtot 0.82 412 HA 26 PRO HG1 412 0.09 1.008 ; qtot 0.91 413 HA 26 PRO HG2 413 0.09 1.008 ; qtot 1 414 C 26 PRO C 414 0.51 12.011 ; qtot 1.51 415 O 26 PRO O 415 -0.51 15.999 ; qtot 1 ; residue 27 CYS rtp CYS q 0.0 416 NH1 27 CYS N 416 -0.47 14.007 ; qtot 0.53 417 H 27 CYS HN 417 0.31 1.008 ; qtot 0.84 418 CT1 27 CYS CA 418 0.07 12.011 ; qtot 0.91 419 HB 27 CYS HA 419 0.09 1.008 ; qtot 1 420 CT2 27 CYS CB 420 -0.11 12.011 ; qtot 0.89 421 HA 27 CYS HB1 421 0.09 1.008 ; qtot 0.98 422 HA 27 CYS HB2 422 0.09 1.008 ; qtot 1.07 423 S 27 CYS SG 423 -0.23 32.06 ; qtot 0.84 424 HS 27 CYS HG1 424 0.16 1.008 ; qtot 1 425 C 27 CYS C 425 0.51 12.011 ; qtot 1.51 426 O 27 CYS O 426 -0.51 15.999 ; qtot 1 ; residue 28 ARG rtp ARG q +1.0 427 NH1 28 ARG N 427 -0.47 14.007 ; qtot 0.53 428 H 28 ARG HN 428 0.31 1.008 ; qtot 0.84 429 CT1 28 ARG CA 429 0.07 12.011 ; qtot 0.91 430 HB 28 ARG HA 430 0.09 1.008 ; qtot 1 431 CT2 28 ARG CB 431 -0.18 12.011 ; qtot 0.82 432 HA 28 ARG HB1 432 0.09 1.008 ; qtot 0.91 433 HA 28 ARG HB2 433 0.09 1.008 ; qtot 1 434 CT2 28 ARG CG 434 -0.18 12.011 ; qtot 0.82 435 HA 28 ARG HG1 435 0.09 1.008 ; qtot 0.91 436 HA 28 ARG HG2 436 0.09 1.008 ; qtot 1 437 CT2 28 ARG CD 437 0.2 12.011 ; qtot 1.2 438 HA 28 ARG HD1 438 0.09 1.008 ; qtot 1.29 439 HA 28 ARG HD2 439 0.09 1.008 ; qtot 1.38 440 NC2 28 ARG NE 440 -0.7 14.007 ; qtot 0.68 441 HC 28 ARG HE 441 0.44 1.008 ; qtot 1.12 442 C 28 ARG CZ 442 0.64 12.011 ; qtot 1.76 443 NC2 28 ARG NH1 443 -0.8 14.007 ; qtot 0.96 444 HC 28 ARG HH11 444 0.46 1.008 ; qtot 1.42 445 HC 28 ARG HH12 445 0.46 1.008 ; qtot 1.88 446 NC2 28 ARG NH2 446 -0.8 14.007 ; qtot 1.08 447 HC 28 ARG HH21 447 0.46 1.008 ; qtot 1.54 448 HC 28 ARG HH22 448 0.46 1.008 ; qtot 2 449 C 28 ARG C 449 0.51 12.011 ; qtot 2.51 450 O 28 ARG O 450 -0.51 15.999 ; qtot 2 ; residue 29 HIS rtp HSE q 0.0 451 NH1 29 HIS N 451 -0.47 14.007 ; qtot 1.53 452 H 29 HIS HN 452 0.31 1.008 ; qtot 1.84 453 CT1 29 HIS CA 453 0.07 12.011 ; qtot 1.91 454 HB 29 HIS HA 454 0.09 1.008 ; qtot 2 455 CT2 29 HIS CB 455 -0.08 12.011 ; qtot 1.92 456 HA 29 HIS HB1 456 0.09 1.008 ; qtot 2.01 457 HA 29 HIS HB2 457 0.09 1.008 ; qtot 2.1 458 NR2 29 HIS ND1 458 -0.7 14.007 ; qtot 1.4 459 CPH1 29 HIS CG 459 0.22 12.011 ; qtot 1.62 460 CPH2 29 HIS CE1 460 0.25 12.011 ; qtot 1.87 461 HR1 29 HIS HE1 461 0.13 1.008 ; qtot 2 462 NR1 29 HIS NE2 462 -0.36 14.007 ; qtot 1.64 463 H 29 HIS HE2 463 0.32 1.008 ; qtot 1.96 464 CPH1 29 HIS CD2 464 -0.05 12.011 ; qtot 1.91 465 HR3 29 HIS HD2 465 0.09 1.008 ; qtot 2 466 C 29 HIS C 466 0.51 12.011 ; qtot 2.51 467 O 29 HIS O 467 -0.51 15.999 ; qtot 2 ; residue 30 ASN rtp ASN q 0.0 468 NH1 30 ASN N 468 -0.47 14.007 ; qtot 1.53 469 H 30 ASN HN 469 0.31 1.008 ; qtot 1.84 470 CT1 30 ASN CA 470 0.07 12.011 ; qtot 1.91 471 HB 30 ASN HA 471 0.09 1.008 ; qtot 2 472 CT2 30 ASN CB 472 -0.18 12.011 ; qtot 1.82 473 HA 30 ASN HB1 473 0.09 1.008 ; qtot 1.91 474 HA 30 ASN HB2 474 0.09 1.008 ; qtot 2 475 CC 30 ASN CG 475 0.55 12.011 ; qtot 2.55 476 O 30 ASN OD1 476 -0.55 15.999 ; qtot 2 477 NH2 30 ASN ND2 477 -0.62 14.007 ; qtot 1.38 478 H 30 ASN HD21 478 0.32 1.008 ; qtot 1.7 479 H 30 ASN HD22 479 0.3 1.008 ; qtot 2 480 C 30 ASN C 480 0.51 12.011 ; qtot 2.51 481 O 30 ASN O 481 -0.51 15.999 ; qtot 2 ; residue 31 SER rtp SER q 0.0 482 NH1 31 SER N 482 -0.47 14.007 ; qtot 1.53 483 H 31 SER HN 483 0.31 1.008 ; qtot 1.84 484 CT1 31 SER CA 484 0.07 12.011 ; qtot 1.91 485 HB 31 SER HA 485 0.09 1.008 ; qtot 2 486 CT2 31 SER CB 486 0.05 12.011 ; qtot 2.05 487 HA 31 SER HB1 487 0.09 1.008 ; qtot 2.14 488 HA 31 SER HB2 488 0.09 1.008 ; qtot 2.23 489 OH1 31 SER OG 489 -0.66 15.999 ; qtot 1.57 490 H 31 SER HG1 490 0.43 1.008 ; qtot 2 491 C 31 SER C 491 0.51 12.011 ; qtot 2.51 492 O 31 SER O 492 -0.51 15.999 ; qtot 2 ; residue 32 HIS rtp HSE q 0.0 493 NH1 32 HIS N 493 -0.47 14.007 ; qtot 1.53 494 H 32 HIS HN 494 0.31 1.008 ; qtot 1.84 495 CT1 32 HIS CA 495 0.07 12.011 ; qtot 1.91 496 HB 32 HIS HA 496 0.09 1.008 ; qtot 2 497 CT2 32 HIS CB 497 -0.08 12.011 ; qtot 1.92 498 HA 32 HIS HB1 498 0.09 1.008 ; qtot 2.01 499 HA 32 HIS HB2 499 0.09 1.008 ; qtot 2.1 500 NR2 32 HIS ND1 500 -0.7 14.007 ; qtot 1.4 501 CPH1 32 HIS CG 501 0.22 12.011 ; qtot 1.62 502 CPH2 32 HIS CE1 502 0.25 12.011 ; qtot 1.87 503 HR1 32 HIS HE1 503 0.13 1.008 ; qtot 2 504 NR1 32 HIS NE2 504 -0.36 14.007 ; qtot 1.64 505 H 32 HIS HE2 505 0.32 1.008 ; qtot 1.96 506 CPH1 32 HIS CD2 506 -0.05 12.011 ; qtot 1.91 507 HR3 32 HIS HD2 507 0.09 1.008 ; qtot 2 508 C 32 HIS C 508 0.51 12.011 ; qtot 2.51 509 O 32 HIS O 509 -0.51 15.999 ; qtot 2 ; residue 33 PHE rtp PHE q 0.0 510 NH1 33 PHE N 510 -0.47 14.007 ; qtot 1.53 511 H 33 PHE HN 511 0.31 1.008 ; qtot 1.84 512 CT1 33 PHE CA 512 0.07 12.011 ; qtot 1.91 513 HB 33 PHE HA 513 0.09 1.008 ; qtot 2 514 CT2 33 PHE CB 514 -0.18 12.011 ; qtot 1.82 515 HA 33 PHE HB1 515 0.09 1.008 ; qtot 1.91 516 HA 33 PHE HB2 516 0.09 1.008 ; qtot 2 517 CA 33 PHE CG 517 0 12.011 ; qtot 2 518 CA 33 PHE CD1 518 -0.115 12.011 ; qtot 1.885 519 HP 33 PHE HD1 519 0.115 1.008 ; qtot 2 520 CA 33 PHE CE1 520 -0.115 12.011 ; qtot 1.885 521 HP 33 PHE HE1 521 0.115 1.008 ; qtot 2 522 CA 33 PHE CZ 522 -0.115 12.011 ; qtot 1.885 523 HP 33 PHE HZ 523 0.115 1.008 ; qtot 2 524 CA 33 PHE CD2 524 -0.115 12.011 ; qtot 1.885 525 HP 33 PHE HD2 525 0.115 1.008 ; qtot 2 526 CA 33 PHE CE2 526 -0.115 12.011 ; qtot 1.885 527 HP 33 PHE HE2 527 0.115 1.008 ; qtot 2 528 C 33 PHE C 528 0.51 12.011 ; qtot 2.51 529 O 33 PHE O 529 -0.51 15.999 ; qtot 2 ; residue 34 ALA rtp ALA q 0.0 530 NH1 34 ALA N 530 -0.47 14.007 ; qtot 1.53 531 H 34 ALA HN 531 0.31 1.008 ; qtot 1.84 532 CT1 34 ALA CA 532 0.07 12.011 ; qtot 1.91 533 HB 34 ALA HA 533 0.09 1.008 ; qtot 2 534 CT3 34 ALA CB 534 -0.27 12.011 ; qtot 1.73 535 HA 34 ALA HB1 535 0.09 1.008 ; qtot 1.82 536 HA 34 ALA HB2 536 0.09 1.008 ; qtot 1.91 537 HA 34 ALA HB3 537 0.09 1.008 ; qtot 2 538 C 34 ALA C 538 0.51 12.011 ; qtot 2.51 539 O 34 ALA O 539 -0.51 15.999 ; qtot 2 ; residue 35 VAL rtp VAL q 0.0 540 NH1 35 VAL N 540 -0.47 14.007 ; qtot 1.53 541 H 35 VAL HN 541 0.31 1.008 ; qtot 1.84 542 CT1 35 VAL CA 542 0.07 12.011 ; qtot 1.91 543 HB 35 VAL HA 543 0.09 1.008 ; qtot 2 544 CT1 35 VAL CB 544 -0.09 12.011 ; qtot 1.91 545 HA 35 VAL HB 545 0.09 1.008 ; qtot 2 546 CT3 35 VAL CG1 546 -0.27 12.011 ; qtot 1.73 547 HA 35 VAL HG11 547 0.09 1.008 ; qtot 1.82 548 HA 35 VAL HG12 548 0.09 1.008 ; qtot 1.91 549 HA 35 VAL HG13 549 0.09 1.008 ; qtot 2 550 CT3 35 VAL CG2 550 -0.27 12.011 ; qtot 1.73 551 HA 35 VAL HG21 551 0.09 1.008 ; qtot 1.82 552 HA 35 VAL HG22 552 0.09 1.008 ; qtot 1.91 553 HA 35 VAL HG23 553 0.09 1.008 ; qtot 2 554 C 35 VAL C 554 0.51 12.011 ; qtot 2.51 555 O 35 VAL O 555 -0.51 15.999 ; qtot 2 ; residue 36 PRO rtp PRO q 0.0 556 N 36 PRO N 556 -0.29 14.007 ; qtot 1.71 557 CP3 36 PRO CD 557 0 12.011 ; qtot 1.71 558 HA 36 PRO HD1 558 0.09 1.008 ; qtot 1.8 559 HA 36 PRO HD2 559 0.09 1.008 ; qtot 1.89 560 CP1 36 PRO CA 560 0.02 12.011 ; qtot 1.91 561 HB 36 PRO HA 561 0.09 1.008 ; qtot 2 562 CP2 36 PRO CB 562 -0.18 12.011 ; qtot 1.82 563 HA 36 PRO HB1 563 0.09 1.008 ; qtot 1.91 564 HA 36 PRO HB2 564 0.09 1.008 ; qtot 2 565 CP2 36 PRO CG 565 -0.18 12.011 ; qtot 1.82 566 HA 36 PRO HG1 566 0.09 1.008 ; qtot 1.91 567 HA 36 PRO HG2 567 0.09 1.008 ; qtot 2 568 C 36 PRO C 568 0.51 12.011 ; qtot 2.51 569 O 36 PRO O 569 -0.51 15.999 ; qtot 2 ; residue 37 GLY rtp GLY q 0.0 570 NH1 37 GLY N 570 -0.47 14.007 ; qtot 1.53 571 H 37 GLY HN 571 0.31 1.008 ; qtot 1.84 572 CT2 37 GLY CA 572 -0.02 12.011 ; qtot 1.82 573 HB 37 GLY HA1 573 0.09 1.008 ; qtot 1.91 574 HB 37 GLY HA2 574 0.09 1.008 ; qtot 2 575 C 37 GLY C 575 0.51 12.011 ; qtot 2.51 576 O 37 GLY O 576 -0.51 15.999 ; qtot 2 ; residue 38 TYR rtp TYR q 0.0 577 NH1 38 TYR N 577 -0.47 14.007 ; qtot 1.53 578 H 38 TYR HN 578 0.31 1.008 ; qtot 1.84 579 CT1 38 TYR CA 579 0.07 12.011 ; qtot 1.91 580 HB 38 TYR HA 580 0.09 1.008 ; qtot 2 581 CT2 38 TYR CB 581 -0.18 12.011 ; qtot 1.82 582 HA 38 TYR HB1 582 0.09 1.008 ; qtot 1.91 583 HA 38 TYR HB2 583 0.09 1.008 ; qtot 2 584 CA 38 TYR CG 584 0 12.011 ; qtot 2 585 CA 38 TYR CD1 585 -0.115 12.011 ; qtot 1.885 586 HP 38 TYR HD1 586 0.115 1.008 ; qtot 2 587 CA 38 TYR CE1 587 -0.115 12.011 ; qtot 1.885 588 HP 38 TYR HE1 588 0.115 1.008 ; qtot 2 589 CA 38 TYR CZ 589 0.11 12.011 ; qtot 2.11 590 OH1 38 TYR OH 590 -0.54 15.999 ; qtot 1.57 591 H 38 TYR HH 591 0.43 1.008 ; qtot 2 592 CA 38 TYR CD2 592 -0.115 12.011 ; qtot 1.885 593 HP 38 TYR HD2 593 0.115 1.008 ; qtot 2 594 CA 38 TYR CE2 594 -0.115 12.011 ; qtot 1.885 595 HP 38 TYR HE2 595 0.115 1.008 ; qtot 2 596 C 38 TYR C 596 0.51 12.011 ; qtot 2.51 597 O 38 TYR O 597 -0.51 15.999 ; qtot 2 ; residue 39 ASP rtp ASP q -1.0 598 NH1 39 ASP N 598 -0.47 14.007 ; qtot 1.53 599 H 39 ASP HN 599 0.31 1.008 ; qtot 1.84 600 CT1 39 ASP CA 600 0.07 12.011 ; qtot 1.91 601 HB 39 ASP HA 601 0.09 1.008 ; qtot 2 602 CT2 39 ASP CB 602 -0.28 12.011 ; qtot 1.72 603 HA 39 ASP HB1 603 0.09 1.008 ; qtot 1.81 604 HA 39 ASP HB2 604 0.09 1.008 ; qtot 1.9 605 CC 39 ASP CG 605 0.62 12.011 ; qtot 2.52 606 OC 39 ASP OD1 606 -0.76 15.999 ; qtot 1.76 607 OC 39 ASP OD2 607 -0.76 15.999 ; qtot 1 608 C 39 ASP C 608 0.51 12.011 ; qtot 1.51 609 O 39 ASP O 609 -0.51 15.999 ; qtot 1 ; residue 40 LYS rtp LYS q +1.0 610 NH1 40 LYS N 610 -0.47 14.007 ; qtot 0.53 611 H 40 LYS HN 611 0.31 1.008 ; qtot 0.84 612 CT1 40 LYS CA 612 0.07 12.011 ; qtot 0.91 613 HB 40 LYS HA 613 0.09 1.008 ; qtot 1 614 CT2 40 LYS CB 614 -0.18 12.011 ; qtot 0.82 615 HA 40 LYS HB1 615 0.09 1.008 ; qtot 0.91 616 HA 40 LYS HB2 616 0.09 1.008 ; qtot 1 617 CT2 40 LYS CG 617 -0.18 12.011 ; qtot 0.82 618 HA 40 LYS HG1 618 0.09 1.008 ; qtot 0.91 619 HA 40 LYS HG2 619 0.09 1.008 ; qtot 1 620 CT2 40 LYS CD 620 -0.18 12.011 ; qtot 0.82 621 HA 40 LYS HD1 621 0.09 1.008 ; qtot 0.91 622 HA 40 LYS HD2 622 0.09 1.008 ; qtot 1 623 CT2 40 LYS CE 623 0.21 12.011 ; qtot 1.21 624 HA 40 LYS HE1 624 0.05 1.008 ; qtot 1.26 625 HA 40 LYS HE2 625 0.05 1.008 ; qtot 1.31 626 NH3 40 LYS NZ 626 -0.3 14.007 ; qtot 1.01 627 HC 40 LYS HZ1 627 0.33 1.008 ; qtot 1.34 628 HC 40 LYS HZ2 628 0.33 1.008 ; qtot 1.67 629 HC 40 LYS HZ3 629 0.33 1.008 ; qtot 2 630 C 40 LYS C 630 0.51 12.011 ; qtot 2.51 631 O 40 LYS O 631 -0.51 15.999 ; qtot 2 ; residue 41 ILE rtp ILE q 0.0 632 NH1 41 ILE N 632 -0.47 14.007 ; qtot 1.53 633 H 41 ILE HN 633 0.31 1.008 ; qtot 1.84 634 CT1 41 ILE CA 634 0.07 12.011 ; qtot 1.91 635 HB 41 ILE HA 635 0.09 1.008 ; qtot 2 636 CT1 41 ILE CB 636 -0.09 12.011 ; qtot 1.91 637 HA 41 ILE HB 637 0.09 1.008 ; qtot 2 638 CT3 41 ILE CG2 638 -0.27 12.011 ; qtot 1.73 639 HA 41 ILE HG21 639 0.09 1.008 ; qtot 1.82 640 HA 41 ILE HG22 640 0.09 1.008 ; qtot 1.91 641 HA 41 ILE HG23 641 0.09 1.008 ; qtot 2 642 CT2 41 ILE CG1 642 -0.18 12.011 ; qtot 1.82 643 HA 41 ILE HG11 643 0.09 1.008 ; qtot 1.91 644 HA 41 ILE HG12 644 0.09 1.008 ; qtot 2 645 CT3 41 ILE CD 645 -0.27 12.011 ; qtot 1.73 646 HA 41 ILE HD1 646 0.09 1.008 ; qtot 1.82 647 HA 41 ILE HD2 647 0.09 1.008 ; qtot 1.91 648 HA 41 ILE HD3 648 0.09 1.008 ; qtot 2 649 C 41 ILE C 649 0.51 12.011 ; qtot 2.51 650 O 41 ILE O 650 -0.51 15.999 ; qtot 2 ; residue 42 PRO rtp PRO q 0.0 651 N 42 PRO N 651 -0.29 14.007 ; qtot 1.71 652 CP3 42 PRO CD 652 0 12.011 ; qtot 1.71 653 HA 42 PRO HD1 653 0.09 1.008 ; qtot 1.8 654 HA 42 PRO HD2 654 0.09 1.008 ; qtot 1.89 655 CP1 42 PRO CA 655 0.02 12.011 ; qtot 1.91 656 HB 42 PRO HA 656 0.09 1.008 ; qtot 2 657 CP2 42 PRO CB 657 -0.18 12.011 ; qtot 1.82 658 HA 42 PRO HB1 658 0.09 1.008 ; qtot 1.91 659 HA 42 PRO HB2 659 0.09 1.008 ; qtot 2 660 CP2 42 PRO CG 660 -0.18 12.011 ; qtot 1.82 661 HA 42 PRO HG1 661 0.09 1.008 ; qtot 1.91 662 HA 42 PRO HG2 662 0.09 1.008 ; qtot 2 663 C 42 PRO C 663 0.51 12.011 ; qtot 2.51 664 O 42 PRO O 664 -0.51 15.999 ; qtot 2 ; residue 43 ASP rtp ASP q -1.0 665 NH1 43 ASP N 665 -0.47 14.007 ; qtot 1.53 666 H 43 ASP HN 666 0.31 1.008 ; qtot 1.84 667 CT1 43 ASP CA 667 0.07 12.011 ; qtot 1.91 668 HB 43 ASP HA 668 0.09 1.008 ; qtot 2 669 CT2 43 ASP CB 669 -0.28 12.011 ; qtot 1.72 670 HA 43 ASP HB1 670 0.09 1.008 ; qtot 1.81 671 HA 43 ASP HB2 671 0.09 1.008 ; qtot 1.9 672 CC 43 ASP CG 672 0.62 12.011 ; qtot 2.52 673 OC 43 ASP OD1 673 -0.76 15.999 ; qtot 1.76 674 OC 43 ASP OD2 674 -0.76 15.999 ; qtot 1 675 C 43 ASP C 675 0.51 12.011 ; qtot 1.51 676 O 43 ASP O 676 -0.51 15.999 ; qtot 1 ; residue 44 TYR rtp TYR q 0.0 677 NH1 44 TYR N 677 -0.47 14.007 ; qtot 0.53 678 H 44 TYR HN 678 0.31 1.008 ; qtot 0.84 679 CT1 44 TYR CA 679 0.07 12.011 ; qtot 0.91 680 HB 44 TYR HA 680 0.09 1.008 ; qtot 1 681 CT2 44 TYR CB 681 -0.18 12.011 ; qtot 0.82 682 HA 44 TYR HB1 682 0.09 1.008 ; qtot 0.91 683 HA 44 TYR HB2 683 0.09 1.008 ; qtot 1 684 CA 44 TYR CG 684 0 12.011 ; qtot 1 685 CA 44 TYR CD1 685 -0.115 12.011 ; qtot 0.885 686 HP 44 TYR HD1 686 0.115 1.008 ; qtot 1 687 CA 44 TYR CE1 687 -0.115 12.011 ; qtot 0.885 688 HP 44 TYR HE1 688 0.115 1.008 ; qtot 1 689 CA 44 TYR CZ 689 0.11 12.011 ; qtot 1.11 690 OH1 44 TYR OH 690 -0.54 15.999 ; qtot 0.57 691 H 44 TYR HH 691 0.43 1.008 ; qtot 1 692 CA 44 TYR CD2 692 -0.115 12.011 ; qtot 0.885 693 HP 44 TYR HD2 693 0.115 1.008 ; qtot 1 694 CA 44 TYR CE2 694 -0.115 12.011 ; qtot 0.885 695 HP 44 TYR HE2 695 0.115 1.008 ; qtot 1 696 C 44 TYR C 696 0.51 12.011 ; qtot 1.51 697 O 44 TYR O 697 -0.51 15.999 ; qtot 1 ; residue 45 HIS rtp HSE q 0.0 698 NH1 45 HIS N 698 -0.47 14.007 ; qtot 0.53 699 H 45 HIS HN 699 0.31 1.008 ; qtot 0.84 700 CT1 45 HIS CA 700 0.07 12.011 ; qtot 0.91 701 HB 45 HIS HA 701 0.09 1.008 ; qtot 1 702 CT2 45 HIS CB 702 -0.08 12.011 ; qtot 0.92 703 HA 45 HIS HB1 703 0.09 1.008 ; qtot 1.01 704 HA 45 HIS HB2 704 0.09 1.008 ; qtot 1.1 705 NR2 45 HIS ND1 705 -0.7 14.007 ; qtot 0.4 706 CPH1 45 HIS CG 706 0.22 12.011 ; qtot 0.62 707 CPH2 45 HIS CE1 707 0.25 12.011 ; qtot 0.87 708 HR1 45 HIS HE1 708 0.13 1.008 ; qtot 1 709 NR1 45 HIS NE2 709 -0.36 14.007 ; qtot 0.64 710 H 45 HIS HE2 710 0.32 1.008 ; qtot 0.96 711 CPH1 45 HIS CD2 711 -0.05 12.011 ; qtot 0.91 712 HR3 45 HIS HD2 712 0.09 1.008 ; qtot 1 713 C 45 HIS C 713 0.51 12.011 ; qtot 1.51 714 O 45 HIS O 714 -0.51 15.999 ; qtot 1 ; residue 46 MET rtp MET q 0.0 715 NH1 46 MET N 715 -0.47 14.007 ; qtot 0.53 716 H 46 MET HN 716 0.31 1.008 ; qtot 0.84 717 CT1 46 MET CA 717 0.07 12.011 ; qtot 0.91 718 HB 46 MET HA 718 0.09 1.008 ; qtot 1 719 CT2 46 MET CB 719 -0.18 12.011 ; qtot 0.82 720 HA 46 MET HB1 720 0.09 1.008 ; qtot 0.91 721 HA 46 MET HB2 721 0.09 1.008 ; qtot 1 722 CT2 46 MET CG 722 -0.14 12.011 ; qtot 0.86 723 HA 46 MET HG1 723 0.09 1.008 ; qtot 0.95 724 HA 46 MET HG2 724 0.09 1.008 ; qtot 1.04 725 S 46 MET SD 725 -0.09 32.06 ; qtot 0.95 726 CT3 46 MET CE 726 -0.22 12.011 ; qtot 0.73 727 HA 46 MET HE1 727 0.09 1.008 ; qtot 0.82 728 HA 46 MET HE2 728 0.09 1.008 ; qtot 0.91 729 HA 46 MET HE3 729 0.09 1.008 ; qtot 1 730 C 46 MET C 730 0.51 12.011 ; qtot 1.51 731 O 46 MET O 731 -0.51 15.999 ; qtot 1 ; residue 47 TRP rtp TRP q 0.0 732 NH1 47 TRP N 732 -0.47 14.007 ; qtot 0.53 733 H 47 TRP HN 733 0.31 1.008 ; qtot 0.84 734 CT1 47 TRP CA 734 0.07 12.011 ; qtot 0.91 735 HB 47 TRP HA 735 0.09 1.008 ; qtot 1 736 CT2 47 TRP CB 736 -0.18 12.011 ; qtot 0.82 737 HA 47 TRP HB1 737 0.09 1.008 ; qtot 0.91 738 HA 47 TRP HB2 738 0.09 1.008 ; qtot 1 739 CY 47 TRP CG 739 -0.03 12.011 ; qtot 0.97 740 CA 47 TRP CD1 740 0.035 12.011 ; qtot 1.005 741 HP 47 TRP HD1 741 0.115 1.008 ; qtot 1.12 742 NY 47 TRP NE1 742 -0.61 14.007 ; qtot 0.51 743 H 47 TRP HE1 743 0.38 1.008 ; qtot 0.89 744 CPT 47 TRP CE2 744 0.13 12.011 ; qtot 1.02 745 CPT 47 TRP CD2 745 -0.02 12.011 ; qtot 1 746 CA 47 TRP CE3 746 -0.115 12.011 ; qtot 0.885 747 HP 47 TRP HE3 747 0.115 1.008 ; qtot 1 748 CA 47 TRP CZ3 748 -0.115 12.011 ; qtot 0.885 749 HP 47 TRP HZ3 749 0.115 1.008 ; qtot 1 750 CA 47 TRP CZ2 750 -0.115 12.011 ; qtot 0.885 751 HP 47 TRP HZ2 751 0.115 1.008 ; qtot 1 752 CA 47 TRP CH2 752 -0.115 12.011 ; qtot 0.885 753 HP 47 TRP HH2 753 0.115 1.008 ; qtot 1 754 C 47 TRP C 754 0.51 12.011 ; qtot 1.51 755 O 47 TRP O 755 -0.51 15.999 ; qtot 1 ; residue 48 VAL rtp VAL q 0.0 756 NH1 48 VAL N 756 -0.47 14.007 ; qtot 0.53 757 H 48 VAL HN 757 0.31 1.008 ; qtot 0.84 758 CT1 48 VAL CA 758 0.07 12.011 ; qtot 0.91 759 HB 48 VAL HA 759 0.09 1.008 ; qtot 1 760 CT1 48 VAL CB 760 -0.09 12.011 ; qtot 0.91 761 HA 48 VAL HB 761 0.09 1.008 ; qtot 1 762 CT3 48 VAL CG1 762 -0.27 12.011 ; qtot 0.73 763 HA 48 VAL HG11 763 0.09 1.008 ; qtot 0.82 764 HA 48 VAL HG12 764 0.09 1.008 ; qtot 0.91 765 HA 48 VAL HG13 765 0.09 1.008 ; qtot 1 766 CT3 48 VAL CG2 766 -0.27 12.011 ; qtot 0.73 767 HA 48 VAL HG21 767 0.09 1.008 ; qtot 0.82 768 HA 48 VAL HG22 768 0.09 1.008 ; qtot 0.91 769 HA 48 VAL HG23 769 0.09 1.008 ; qtot 1 770 C 48 VAL C 770 0.51 12.011 ; qtot 1.51 771 O 48 VAL O 771 -0.51 15.999 ; qtot 1 ; residue 49 ALA rtp ALA q 0.0 772 NH1 49 ALA N 772 -0.47 14.007 ; qtot 0.53 773 H 49 ALA HN 773 0.31 1.008 ; qtot 0.84 774 CT1 49 ALA CA 774 0.07 12.011 ; qtot 0.91 775 HB 49 ALA HA 775 0.09 1.008 ; qtot 1 776 CT3 49 ALA CB 776 -0.27 12.011 ; qtot 0.73 777 HA 49 ALA HB1 777 0.09 1.008 ; qtot 0.82 778 HA 49 ALA HB2 778 0.09 1.008 ; qtot 0.91 779 HA 49 ALA HB3 779 0.09 1.008 ; qtot 1 780 C 49 ALA C 780 0.51 12.011 ; qtot 1.51 781 O 49 ALA O 781 -0.51 15.999 ; qtot 1 ; residue 50 LYS rtp LYS q +1.0 782 NH1 50 LYS N 782 -0.47 14.007 ; qtot 0.53 783 H 50 LYS HN 783 0.31 1.008 ; qtot 0.84 784 CT1 50 LYS CA 784 0.07 12.011 ; qtot 0.91 785 HB 50 LYS HA 785 0.09 1.008 ; qtot 1 786 CT2 50 LYS CB 786 -0.18 12.011 ; qtot 0.82 787 HA 50 LYS HB1 787 0.09 1.008 ; qtot 0.91 788 HA 50 LYS HB2 788 0.09 1.008 ; qtot 1 789 CT2 50 LYS CG 789 -0.18 12.011 ; qtot 0.82 790 HA 50 LYS HG1 790 0.09 1.008 ; qtot 0.91 791 HA 50 LYS HG2 791 0.09 1.008 ; qtot 1 792 CT2 50 LYS CD 792 -0.18 12.011 ; qtot 0.82 793 HA 50 LYS HD1 793 0.09 1.008 ; qtot 0.91 794 HA 50 LYS HD2 794 0.09 1.008 ; qtot 1 795 CT2 50 LYS CE 795 0.21 12.011 ; qtot 1.21 796 HA 50 LYS HE1 796 0.05 1.008 ; qtot 1.26 797 HA 50 LYS HE2 797 0.05 1.008 ; qtot 1.31 798 NH3 50 LYS NZ 798 -0.3 14.007 ; qtot 1.01 799 HC 50 LYS HZ1 799 0.33 1.008 ; qtot 1.34 800 HC 50 LYS HZ2 800 0.33 1.008 ; qtot 1.67 801 HC 50 LYS HZ3 801 0.33 1.008 ; qtot 2 802 C 50 LYS C 802 0.51 12.011 ; qtot 2.51 803 O 50 LYS O 803 -0.51 15.999 ; qtot 2 ; residue 51 SER rtp SER q 0.0 804 NH1 51 SER N 804 -0.47 14.007 ; qtot 1.53 805 H 51 SER HN 805 0.31 1.008 ; qtot 1.84 806 CT1 51 SER CA 806 0.07 12.011 ; qtot 1.91 807 HB 51 SER HA 807 0.09 1.008 ; qtot 2 808 CT2 51 SER CB 808 0.05 12.011 ; qtot 2.05 809 HA 51 SER HB1 809 0.09 1.008 ; qtot 2.14 810 HA 51 SER HB2 810 0.09 1.008 ; qtot 2.23 811 OH1 51 SER OG 811 -0.66 15.999 ; qtot 1.57 812 H 51 SER HG1 812 0.43 1.008 ; qtot 2 813 C 51 SER C 813 0.51 12.011 ; qtot 2.51 814 O 51 SER O 814 -0.51 15.999 ; qtot 2 ; residue 52 GLY rtp GLY q 0.0 815 NH1 52 GLY N 815 -0.47 14.007 ; qtot 1.53 816 H 52 GLY HN 816 0.31 1.008 ; qtot 1.84 817 CT2 52 GLY CA 817 -0.02 12.011 ; qtot 1.82 818 HB 52 GLY HA1 818 0.09 1.008 ; qtot 1.91 819 HB 52 GLY HA2 819 0.09 1.008 ; qtot 2 820 C 52 GLY C 820 0.51 12.011 ; qtot 2.51 821 O 52 GLY O 821 -0.51 15.999 ; qtot 2 ; residue 53 TYR rtp TYR q 0.0 822 NH1 53 TYR N 822 -0.47 14.007 ; qtot 1.53 823 H 53 TYR HN 823 0.31 1.008 ; qtot 1.84 824 CT1 53 TYR CA 824 0.07 12.011 ; qtot 1.91 825 HB 53 TYR HA 825 0.09 1.008 ; qtot 2 826 CT2 53 TYR CB 826 -0.18 12.011 ; qtot 1.82 827 HA 53 TYR HB1 827 0.09 1.008 ; qtot 1.91 828 HA 53 TYR HB2 828 0.09 1.008 ; qtot 2 829 CA 53 TYR CG 829 0 12.011 ; qtot 2 830 CA 53 TYR CD1 830 -0.115 12.011 ; qtot 1.885 831 HP 53 TYR HD1 831 0.115 1.008 ; qtot 2 832 CA 53 TYR CE1 832 -0.115 12.011 ; qtot 1.885 833 HP 53 TYR HE1 833 0.115 1.008 ; qtot 2 834 CA 53 TYR CZ 834 0.11 12.011 ; qtot 2.11 835 OH1 53 TYR OH 835 -0.54 15.999 ; qtot 1.57 836 H 53 TYR HH 836 0.43 1.008 ; qtot 2 837 CA 53 TYR CD2 837 -0.115 12.011 ; qtot 1.885 838 HP 53 TYR HD2 838 0.115 1.008 ; qtot 2 839 CA 53 TYR CE2 839 -0.115 12.011 ; qtot 1.885 840 HP 53 TYR HE2 840 0.115 1.008 ; qtot 2 841 C 53 TYR C 841 0.51 12.011 ; qtot 2.51 842 O 53 TYR O 842 -0.51 15.999 ; qtot 2 ; residue 54 ASP rtp ASP q -1.0 843 NH1 54 ASP N 843 -0.47 14.007 ; qtot 1.53 844 H 54 ASP HN 844 0.31 1.008 ; qtot 1.84 845 CT1 54 ASP CA 845 0.07 12.011 ; qtot 1.91 846 HB 54 ASP HA 846 0.09 1.008 ; qtot 2 847 CT2 54 ASP CB 847 -0.28 12.011 ; qtot 1.72 848 HA 54 ASP HB1 848 0.09 1.008 ; qtot 1.81 849 HA 54 ASP HB2 849 0.09 1.008 ; qtot 1.9 850 CC 54 ASP CG 850 0.62 12.011 ; qtot 2.52 851 OC 54 ASP OD1 851 -0.76 15.999 ; qtot 1.76 852 OC 54 ASP OD2 852 -0.76 15.999 ; qtot 1 853 C 54 ASP C 853 0.51 12.011 ; qtot 1.51 854 O 54 ASP O 854 -0.51 15.999 ; qtot 1 ; residue 55 ALA rtp ALA q 0.0 855 NH1 55 ALA N 855 -0.47 14.007 ; qtot 0.53 856 H 55 ALA HN 856 0.31 1.008 ; qtot 0.84 857 CT1 55 ALA CA 857 0.07 12.011 ; qtot 0.91 858 HB 55 ALA HA 858 0.09 1.008 ; qtot 1 859 CT3 55 ALA CB 859 -0.27 12.011 ; qtot 0.73 860 HA 55 ALA HB1 860 0.09 1.008 ; qtot 0.82 861 HA 55 ALA HB2 861 0.09 1.008 ; qtot 0.91 862 HA 55 ALA HB3 862 0.09 1.008 ; qtot 1 863 C 55 ALA C 863 0.51 12.011 ; qtot 1.51 864 O 55 ALA O 864 -0.51 15.999 ; qtot 1 ; residue 56 PRO rtp PRO q 0.0 865 N 56 PRO N 865 -0.29 14.007 ; qtot 0.71 866 CP3 56 PRO CD 866 0 12.011 ; qtot 0.71 867 HA 56 PRO HD1 867 0.09 1.008 ; qtot 0.8 868 HA 56 PRO HD2 868 0.09 1.008 ; qtot 0.89 869 CP1 56 PRO CA 869 0.02 12.011 ; qtot 0.91 870 HB 56 PRO HA 870 0.09 1.008 ; qtot 1 871 CP2 56 PRO CB 871 -0.18 12.011 ; qtot 0.82 872 HA 56 PRO HB1 872 0.09 1.008 ; qtot 0.91 873 HA 56 PRO HB2 873 0.09 1.008 ; qtot 1 874 CP2 56 PRO CG 874 -0.18 12.011 ; qtot 0.82 875 HA 56 PRO HG1 875 0.09 1.008 ; qtot 0.91 876 HA 56 PRO HG2 876 0.09 1.008 ; qtot 1 877 C 56 PRO C 877 0.51 12.011 ; qtot 1.51 878 O 56 PRO O 878 -0.51 15.999 ; qtot 1 ; residue 57 PHE rtp PHE q 0.0 879 NH1 57 PHE N 879 -0.47 14.007 ; qtot 0.53 880 H 57 PHE HN 880 0.31 1.008 ; qtot 0.84 881 CT1 57 PHE CA 881 0.07 12.011 ; qtot 0.91 882 HB 57 PHE HA 882 0.09 1.008 ; qtot 1 883 CT2 57 PHE CB 883 -0.18 12.011 ; qtot 0.82 884 HA 57 PHE HB1 884 0.09 1.008 ; qtot 0.91 885 HA 57 PHE HB2 885 0.09 1.008 ; qtot 1 886 CA 57 PHE CG 886 0 12.011 ; qtot 1 887 CA 57 PHE CD1 887 -0.115 12.011 ; qtot 0.885 888 HP 57 PHE HD1 888 0.115 1.008 ; qtot 1 889 CA 57 PHE CE1 889 -0.115 12.011 ; qtot 0.885 890 HP 57 PHE HE1 890 0.115 1.008 ; qtot 1 891 CA 57 PHE CZ 891 -0.115 12.011 ; qtot 0.885 892 HP 57 PHE HZ 892 0.115 1.008 ; qtot 1 893 CA 57 PHE CD2 893 -0.115 12.011 ; qtot 0.885 894 HP 57 PHE HD2 894 0.115 1.008 ; qtot 1 895 CA 57 PHE CE2 895 -0.115 12.011 ; qtot 0.885 896 HP 57 PHE HE2 896 0.115 1.008 ; qtot 1 897 C 57 PHE C 897 0.51 12.011 ; qtot 1.51 898 O 57 PHE O 898 -0.51 15.999 ; qtot 1 ; residue 58 THR rtp THR q 0.0 899 NH1 58 THR N 899 -0.47 14.007 ; qtot 0.53 900 H 58 THR HN 900 0.31 1.008 ; qtot 0.84 901 CT1 58 THR CA 901 0.07 12.011 ; qtot 0.91 902 HB 58 THR HA 902 0.09 1.008 ; qtot 1 903 CT1 58 THR CB 903 0.14 12.011 ; qtot 1.14 904 HA 58 THR HB 904 0.09 1.008 ; qtot 1.23 905 OH1 58 THR OG1 905 -0.66 15.999 ; qtot 0.57 906 H 58 THR HG1 906 0.43 1.008 ; qtot 1 907 CT3 58 THR CG2 907 -0.27 12.011 ; qtot 0.73 908 HA 58 THR HG21 908 0.09 1.008 ; qtot 0.82 909 HA 58 THR HG22 909 0.09 1.008 ; qtot 0.91 910 HA 58 THR HG23 910 0.09 1.008 ; qtot 1 911 C 58 THR C 911 0.51 12.011 ; qtot 1.51 912 O 58 THR O 912 -0.51 15.999 ; qtot 1 ; residue 59 ILE rtp ILE q 0.0 913 NH1 59 ILE N 913 -0.47 14.007 ; qtot 0.53 914 H 59 ILE HN 914 0.31 1.008 ; qtot 0.84 915 CT1 59 ILE CA 915 0.07 12.011 ; qtot 0.91 916 HB 59 ILE HA 916 0.09 1.008 ; qtot 1 917 CT1 59 ILE CB 917 -0.09 12.011 ; qtot 0.91 918 HA 59 ILE HB 918 0.09 1.008 ; qtot 1 919 CT3 59 ILE CG2 919 -0.27 12.011 ; qtot 0.73 920 HA 59 ILE HG21 920 0.09 1.008 ; qtot 0.82 921 HA 59 ILE HG22 921 0.09 1.008 ; qtot 0.91 922 HA 59 ILE HG23 922 0.09 1.008 ; qtot 1 923 CT2 59 ILE CG1 923 -0.18 12.011 ; qtot 0.82 924 HA 59 ILE HG11 924 0.09 1.008 ; qtot 0.91 925 HA 59 ILE HG12 925 0.09 1.008 ; qtot 1 926 CT3 59 ILE CD 926 -0.27 12.011 ; qtot 0.73 927 HA 59 ILE HD1 927 0.09 1.008 ; qtot 0.82 928 HA 59 ILE HD2 928 0.09 1.008 ; qtot 0.91 929 HA 59 ILE HD3 929 0.09 1.008 ; qtot 1 930 C 59 ILE C 930 0.51 12.011 ; qtot 1.51 931 O 59 ILE O 931 -0.51 15.999 ; qtot 1 ; residue 60 HIS rtp HSE q 0.0 932 NH1 60 HIS N 932 -0.47 14.007 ; qtot 0.53 933 H 60 HIS HN 933 0.31 1.008 ; qtot 0.84 934 CT1 60 HIS CA 934 0.07 12.011 ; qtot 0.91 935 HB 60 HIS HA 935 0.09 1.008 ; qtot 1 936 CT2 60 HIS CB 936 -0.08 12.011 ; qtot 0.92 937 HA 60 HIS HB1 937 0.09 1.008 ; qtot 1.01 938 HA 60 HIS HB2 938 0.09 1.008 ; qtot 1.1 939 NR2 60 HIS ND1 939 -0.7 14.007 ; qtot 0.4 940 CPH1 60 HIS CG 940 0.22 12.011 ; qtot 0.62 941 CPH2 60 HIS CE1 941 0.25 12.011 ; qtot 0.87 942 HR1 60 HIS HE1 942 0.13 1.008 ; qtot 1 943 NR1 60 HIS NE2 943 -0.36 14.007 ; qtot 0.64 944 H 60 HIS HE2 944 0.32 1.008 ; qtot 0.96 945 CPH1 60 HIS CD2 945 -0.05 12.011 ; qtot 0.91 946 HR3 60 HIS HD2 946 0.09 1.008 ; qtot 1 947 C 60 HIS C 947 0.51 12.011 ; qtot 1.51 948 O 60 HIS O 948 -0.51 15.999 ; qtot 1 ; residue 61 VAL rtp VAL q 0.0 949 NH1 61 VAL N 949 -0.47 14.007 ; qtot 0.53 950 H 61 VAL HN 950 0.31 1.008 ; qtot 0.84 951 CT1 61 VAL CA 951 0.07 12.011 ; qtot 0.91 952 HB 61 VAL HA 952 0.09 1.008 ; qtot 1 953 CT1 61 VAL CB 953 -0.09 12.011 ; qtot 0.91 954 HA 61 VAL HB 954 0.09 1.008 ; qtot 1 955 CT3 61 VAL CG1 955 -0.27 12.011 ; qtot 0.73 956 HA 61 VAL HG11 956 0.09 1.008 ; qtot 0.82 957 HA 61 VAL HG12 957 0.09 1.008 ; qtot 0.91 958 HA 61 VAL HG13 958 0.09 1.008 ; qtot 1 959 CT3 61 VAL CG2 959 -0.27 12.011 ; qtot 0.73 960 HA 61 VAL HG21 960 0.09 1.008 ; qtot 0.82 961 HA 61 VAL HG22 961 0.09 1.008 ; qtot 0.91 962 HA 61 VAL HG23 962 0.09 1.008 ; qtot 1 963 C 61 VAL C 963 0.51 12.011 ; qtot 1.51 964 O 61 VAL O 964 -0.51 15.999 ; qtot 1 ; residue 62 CYS rtp CYS q 0.0 965 NH1 62 CYS N 965 -0.47 14.007 ; qtot 0.53 966 H 62 CYS HN 966 0.31 1.008 ; qtot 0.84 967 CT1 62 CYS CA 967 0.07 12.011 ; qtot 0.91 968 HB 62 CYS HA 968 0.09 1.008 ; qtot 1 969 CT2 62 CYS CB 969 -0.11 12.011 ; qtot 0.89 970 HA 62 CYS HB1 970 0.09 1.008 ; qtot 0.98 971 HA 62 CYS HB2 971 0.09 1.008 ; qtot 1.07 972 S 62 CYS SG 972 -0.23 32.06 ; qtot 0.84 973 HS 62 CYS HG1 973 0.16 1.008 ; qtot 1 974 C 62 CYS C 974 0.51 12.011 ; qtot 1.51 975 O 62 CYS O 975 -0.51 15.999 ; qtot 1 ; residue 63 GLY rtp GLY q 0.0 976 NH1 63 GLY N 976 -0.47 14.007 ; qtot 0.53 977 H 63 GLY HN 977 0.31 1.008 ; qtot 0.84 978 CT2 63 GLY CA 978 -0.02 12.011 ; qtot 0.82 979 HB 63 GLY HA1 979 0.09 1.008 ; qtot 0.91 980 HB 63 GLY HA2 980 0.09 1.008 ; qtot 1 981 C 63 GLY C 981 0.51 12.011 ; qtot 1.51 982 O 63 GLY O 982 -0.51 15.999 ; qtot 1 ; residue 64 ALA rtp ALA q 0.0 983 NH1 64 ALA N 983 -0.47 14.007 ; qtot 0.53 984 H 64 ALA HN 984 0.31 1.008 ; qtot 0.84 985 CT1 64 ALA CA 985 0.07 12.011 ; qtot 0.91 986 HB 64 ALA HA 986 0.09 1.008 ; qtot 1 987 CT3 64 ALA CB 987 -0.27 12.011 ; qtot 0.73 988 HA 64 ALA HB1 988 0.09 1.008 ; qtot 0.82 989 HA 64 ALA HB2 989 0.09 1.008 ; qtot 0.91 990 HA 64 ALA HB3 990 0.09 1.008 ; qtot 1 991 C 64 ALA C 991 0.51 12.011 ; qtot 1.51 992 O 64 ALA O 992 -0.51 15.999 ; qtot 1 ; residue 65 PRO rtp PRO q -1.0 993 N 65 PRO N 993 -0.29 14.007 ; qtot 0.71 994 CP3 65 PRO CD 994 0 12.011 ; qtot 0.71 995 HA 65 PRO HD1 995 0.09 1.008 ; qtot 0.8 996 HA 65 PRO HD2 996 0.09 1.008 ; qtot 0.89 997 CP1 65 PRO CA 997 0.02 12.011 ; qtot 0.91 998 HB 65 PRO HA 998 0.09 1.008 ; qtot 1 999 CP2 65 PRO CB 999 -0.18 12.011 ; qtot 0.82 1000 HA 65 PRO HB1 1000 0.09 1.008 ; qtot 0.91 1001 HA 65 PRO HB2 1001 0.09 1.008 ; qtot 1 1002 CP2 65 PRO CG 1002 -0.18 12.011 ; qtot 0.82 1003 HA 65 PRO HG1 1003 0.09 1.008 ; qtot 0.91 1004 HA 65 PRO HG2 1004 0.09 1.008 ; qtot 1 1005 CC 65 PRO C 1005 0.34 12.011 ; qtot 1.34 1006 OC 65 PRO OT1 1006 -0.67 15.999 ; qtot 0.67 1007 OC 65 PRO OT2 1007 -0.67 15.999 ; qtot 4.452e-07 [ bonds ] ; ai aj funct c0 c1 c2 c3 1 2 1 1 3 1 1 4 1 1 5 1 5 6 1 5 7 1 5 11 1 7 8 1 7 9 1 7 10 1 11 12 1 11 13 1 13 14 1 13 15 1 15 16 1 15 17 1 15 22 1 17 18 1 17 19 1 17 20 1 20 21 1 22 23 1 22 24 1 24 25 1 24 26 1 26 27 1 26 28 1 26 34 1 28 29 1 28 30 1 28 31 1 31 32 1 31 33 1 34 35 1 34 36 1 36 37 1 36 38 1 38 39 1 38 40 1 38 49 1 40 41 1 40 42 1 40 43 1 43 44 1 43 45 1 43 46 1 46 47 1 46 48 1 49 50 1 49 51 1 51 52 1 51 53 1 53 54 1 53 55 1 53 69 1 55 56 1 55 57 1 55 58 1 58 59 1 58 65 1 59 60 1 59 61 1 61 62 1 61 63 1 63 64 1 63 67 1 65 66 1 65 67 1 67 68 1 69 70 1 69 71 1 71 72 1 71 73 1 73 74 1 73 75 1 73 76 1 76 77 1 76 78 1 78 79 1 78 80 1 80 81 1 80 82 1 80 93 1 82 83 1 82 84 1 82 86 1 85 86 1 85 87 1 86 91 1 87 88 1 87 89 1 89 90 1 89 91 1 91 92 1 93 94 1 93 95 1 95 96 1 95 97 1 97 98 1 97 99 1 97 112 1 99 100 1 99 101 1 99 105 1 101 102 1 101 103 1 101 104 1 105 106 1 105 107 1 105 108 1 108 109 1 108 110 1 108 111 1 112 113 1 112 114 1 114 115 1 114 116 1 116 117 1 116 118 1 116 134 1 118 119 1 118 120 1 118 121 1 121 122 1 121 123 1 121 124 1 124 125 1 124 126 1 124 127 1 127 128 1 127 129 1 127 130 1 130 131 1 130 132 1 130 133 1 134 135 1 134 136 1 136 137 1 136 138 1 138 139 1 138 140 1 138 153 1 140 141 1 140 142 1 140 143 1 143 144 1 143 145 1 143 149 1 145 146 1 145 147 1 145 148 1 149 150 1 149 151 1 149 152 1 153 154 1 153 155 1 155 156 1 155 157 1 157 158 1 157 159 1 157 170 1 159 160 1 159 161 1 159 162 1 162 163 1 162 164 1 162 165 1 165 166 1 166 167 1 166 168 1 166 169 1 170 171 1 170 172 1 172 173 1 172 174 1 174 175 1 174 176 1 174 184 1 176 177 1 176 178 1 176 179 1 179 180 1 179 181 1 181 182 1 181 183 1 184 185 1 184 186 1 186 187 1 186 190 1 187 188 1 187 189 1 187 195 1 190 191 1 190 192 1 190 198 1 192 193 1 192 194 1 192 195 1 195 196 1 195 197 1 198 199 1 198 200 1 200 201 1 200 202 1 202 203 1 202 204 1 202 215 1 204 205 1 204 206 1 204 207 1 207 208 1 207 209 1 207 210 1 210 211 1 210 212 1 212 213 1 212 214 1 215 216 1 215 217 1 217 218 1 217 219 1 219 220 1 219 221 1 219 239 1 221 222 1 221 223 1 221 224 1 224 225 1 224 226 1 224 227 1 227 228 1 227 229 1 227 230 1 230 231 1 230 232 1 232 233 1 232 236 1 233 234 1 233 235 1 236 237 1 236 238 1 239 240 1 239 241 1 241 242 1 241 243 1 243 244 1 243 245 1 243 250 1 245 246 1 245 247 1 245 248 1 248 249 1 250 251 1 250 252 1 252 253 1 252 254 1 254 255 1 254 256 1 254 264 1 256 257 1 256 258 1 256 260 1 258 259 1 260 261 1 260 262 1 260 263 1 264 265 1 264 266 1 266 267 1 266 268 1 268 269 1 268 270 1 268 280 1 270 271 1 270 272 1 270 276 1 272 273 1 272 274 1 272 275 1 276 277 1 276 278 1 276 279 1 280 281 1 280 282 1 282 283 1 282 284 1 284 285 1 284 286 1 284 304 1 286 287 1 286 288 1 286 289 1 289 290 1 289 295 1 290 291 1 290 292 1 292 293 1 292 294 1 294 295 1 294 300 1 295 296 1 296 297 1 296 298 1 298 299 1 298 302 1 300 301 1 300 302 1 302 303 1 304 305 1 304 306 1 306 307 1 306 308 1 308 309 1 308 310 1 308 325 1 310 311 1 310 312 1 310 313 1 313 314 1 313 321 1 314 315 1 314 316 1 316 317 1 316 318 1 318 319 1 318 323 1 319 320 1 321 322 1 321 323 1 323 324 1 325 326 1 325 327 1 327 328 1 327 329 1 329 330 1 329 331 1 329 347 1 331 332 1 331 333 1 331 334 1 334 335 1 334 336 1 334 337 1 337 338 1 337 339 1 337 340 1 340 341 1 340 342 1 340 343 1 343 344 1 343 345 1 343 346 1 347 348 1 347 349 1 349 350 1 349 351 1 351 352 1 351 353 1 351 362 1 353 354 1 353 355 1 353 356 1 356 357 1 356 358 1 356 359 1 359 360 1 359 361 1 362 363 1 362 364 1 364 365 1 364 366 1 366 367 1 366 368 1 366 386 1 368 369 1 368 370 1 368 371 1 371 372 1 371 377 1 372 373 1 372 374 1 374 375 1 374 376 1 376 377 1 376 382 1 377 378 1 378 379 1 378 380 1 380 381 1 380 384 1 382 383 1 382 384 1 384 385 1 386 387 1 386 388 1 388 389 1 388 392 1 389 390 1 389 391 1 389 397 1 392 393 1 392 394 1 392 400 1 394 395 1 394 396 1 394 397 1 397 398 1 397 399 1 400 401 1 400 402 1 402 403 1 402 406 1 403 404 1 403 405 1 403 411 1 406 407 1 406 408 1 406 414 1 408 409 1 408 410 1 408 411 1 411 412 1 411 413 1 414 415 1 414 416 1 416 417 1 416 418 1 418 419 1 418 420 1 418 425 1 420 421 1 420 422 1 420 423 1 423 424 1 425 426 1 425 427 1 427 428 1 427 429 1 429 430 1 429 431 1 429 449 1 431 432 1 431 433 1 431 434 1 434 435 1 434 436 1 434 437 1 437 438 1 437 439 1 437 440 1 440 441 1 440 442 1 442 443 1 442 446 1 443 444 1 443 445 1 446 447 1 446 448 1 449 450 1 449 451 1 451 452 1 451 453 1 453 454 1 453 455 1 453 466 1 455 456 1 455 457 1 455 459 1 458 459 1 458 460 1 459 464 1 460 461 1 460 462 1 462 463 1 462 464 1 464 465 1 466 467 1 466 468 1 468 469 1 468 470 1 470 471 1 470 472 1 470 480 1 472 473 1 472 474 1 472 475 1 475 476 1 475 477 1 477 478 1 477 479 1 480 481 1 480 482 1 482 483 1 482 484 1 484 485 1 484 486 1 484 491 1 486 487 1 486 488 1 486 489 1 489 490 1 491 492 1 491 493 1 493 494 1 493 495 1 495 496 1 495 497 1 495 508 1 497 498 1 497 499 1 497 501 1 500 501 1 500 502 1 501 506 1 502 503 1 502 504 1 504 505 1 504 506 1 506 507 1 508 509 1 508 510 1 510 511 1 510 512 1 512 513 1 512 514 1 512 528 1 514 515 1 514 516 1 514 517 1 517 518 1 517 524 1 518 519 1 518 520 1 520 521 1 520 522 1 522 523 1 522 526 1 524 525 1 524 526 1 526 527 1 528 529 1 528 530 1 530 531 1 530 532 1 532 533 1 532 534 1 532 538 1 534 535 1 534 536 1 534 537 1 538 539 1 538 540 1 540 541 1 540 542 1 542 543 1 542 544 1 542 554 1 544 545 1 544 546 1 544 550 1 546 547 1 546 548 1 546 549 1 550 551 1 550 552 1 550 553 1 554 555 1 554 556 1 556 557 1 556 560 1 557 558 1 557 559 1 557 565 1 560 561 1 560 562 1 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994 1002 1004 5 999 1002 1003 5 999 1002 1004 5 1003 1002 1004 5 997 1005 1006 5 997 1005 1007 5 1006 1005 1007 5 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 2 1 5 6 9 2 1 5 7 9 2 1 5 11 9 3 1 5 6 9 3 1 5 7 9 3 1 5 11 9 4 1 5 6 9 4 1 5 7 9 4 1 5 11 9 1 5 7 8 9 1 5 7 9 9 1 5 7 10 9 6 5 7 8 9 6 5 7 9 9 6 5 7 10 9 11 5 7 8 9 11 5 7 9 9 11 5 7 10 9 1 5 11 12 9 1 5 11 13 9 6 5 11 12 9 6 5 11 13 9 7 5 11 12 9 7 5 11 13 9 5 11 13 14 9 5 11 13 15 9 12 11 13 14 9 12 11 13 15 9 11 13 15 16 9 11 13 15 17 9 11 13 15 22 9 14 13 15 16 9 14 13 15 17 9 14 13 15 22 9 13 15 17 18 9 13 15 17 19 9 13 15 17 20 9 16 15 17 18 9 16 15 17 19 9 16 15 17 20 9 22 15 17 18 9 22 15 17 19 9 22 15 17 20 9 13 15 22 23 9 13 15 22 24 9 16 15 22 23 9 16 15 22 24 9 17 15 22 23 9 17 15 22 24 9 15 17 20 21 9 18 17 20 21 9 19 17 20 21 9 15 22 24 25 9 15 22 24 26 9 23 22 24 25 9 23 22 24 26 9 22 24 26 27 9 22 24 26 28 9 22 24 26 34 9 25 24 26 27 9 25 24 26 28 9 25 24 26 34 9 24 26 28 29 9 24 26 28 30 9 24 26 28 31 9 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883 886 893 894 9 883 886 893 895 9 887 886 893 894 9 887 886 893 895 9 886 887 889 890 9 886 887 889 891 9 888 887 889 890 9 888 887 889 891 9 887 889 891 892 9 887 889 891 895 9 890 889 891 892 9 890 889 891 895 9 889 891 895 893 9 889 891 895 896 9 892 891 895 893 9 892 891 895 896 9 886 893 895 891 9 886 893 895 896 9 894 893 895 891 9 894 893 895 896 9 881 897 899 900 9 881 897 899 901 9 898 897 899 900 9 898 897 899 901 9 897 899 901 902 9 897 899 901 903 9 897 899 901 911 9 900 899 901 902 9 900 899 901 903 9 900 899 901 911 9 899 901 903 904 9 899 901 903 905 9 899 901 903 907 9 902 901 903 904 9 902 901 903 905 9 902 901 903 907 9 911 901 903 904 9 911 901 903 905 9 911 901 903 907 9 899 901 911 912 9 899 901 911 913 9 902 901 911 912 9 902 901 911 913 9 903 901 911 912 9 903 901 911 913 9 901 903 905 906 9 904 903 905 906 9 907 903 905 906 9 901 903 907 908 9 901 903 907 909 9 901 903 907 910 9 904 903 907 908 9 904 903 907 909 9 904 903 907 910 9 905 903 907 908 9 905 903 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931 930 932 933 9 931 930 932 934 9 930 932 934 935 9 930 932 934 936 9 930 932 934 947 9 933 932 934 935 9 933 932 934 936 9 933 932 934 947 9 932 934 936 937 9 932 934 936 938 9 932 934 936 940 9 935 934 936 937 9 935 934 936 938 9 935 934 936 940 9 947 934 936 937 9 947 934 936 938 9 947 934 936 940 9 932 934 947 948 9 932 934 947 949 9 935 934 947 948 9 935 934 947 949 9 936 934 947 948 9 936 934 947 949 9 934 936 940 939 9 934 936 940 945 9 937 936 940 939 9 937 936 940 945 9 938 936 940 939 9 938 936 940 945 9 941 939 940 936 9 941 939 940 945 9 940 939 941 942 9 940 939 941 943 9 936 940 945 943 9 936 940 945 946 9 939 940 945 943 9 939 940 945 946 9 939 941 943 944 9 939 941 943 945 9 942 941 943 944 9 942 941 943 945 9 941 943 945 940 9 941 943 945 946 9 944 943 945 940 9 944 943 945 946 9 934 947 949 950 9 934 947 949 951 9 948 947 949 950 9 948 947 949 951 9 947 949 951 952 9 947 949 951 953 9 947 949 951 963 9 950 949 951 952 9 950 949 951 953 9 950 949 951 963 9 949 951 953 954 9 949 951 953 955 9 949 951 953 959 9 952 951 953 954 9 952 951 953 955 9 952 951 953 959 9 963 951 953 954 9 963 951 953 955 9 963 951 953 959 9 949 951 963 964 9 949 951 963 965 9 952 951 963 964 9 952 951 963 965 9 953 951 963 964 9 953 951 963 965 9 951 953 955 956 9 951 953 955 957 9 951 953 955 958 9 954 953 955 956 9 954 953 955 957 9 954 953 955 958 9 959 953 955 956 9 959 953 955 957 9 959 953 955 958 9 951 953 959 960 9 951 953 959 961 9 951 953 959 962 9 954 953 959 960 9 954 953 959 961 9 954 953 959 962 9 955 953 959 960 9 955 953 959 961 9 955 953 959 962 9 951 963 965 966 9 951 963 965 967 9 964 963 965 966 9 964 963 965 967 9 963 965 967 968 9 963 965 967 969 9 963 965 967 974 9 966 965 967 968 9 966 965 967 969 9 966 965 967 974 9 965 967 969 970 9 965 967 969 971 9 965 967 969 972 9 968 967 969 970 9 968 967 969 971 9 968 967 969 972 9 974 967 969 970 9 974 967 969 971 9 974 967 969 972 9 965 967 974 975 9 965 967 974 976 9 968 967 974 975 9 968 967 974 976 9 969 967 974 975 9 969 967 974 976 9 967 969 972 973 9 970 969 972 973 9 971 969 972 973 9 967 974 976 977 9 967 974 976 978 9 975 974 976 977 9 975 974 976 978 9 974 976 978 979 9 974 976 978 980 9 974 976 978 981 9 977 976 978 979 9 977 976 978 980 9 977 976 978 981 9 976 978 981 982 9 976 978 981 983 9 979 978 981 982 9 979 978 981 983 9 980 978 981 982 9 980 978 981 983 9 978 981 983 984 9 978 981 983 985 9 982 981 983 984 9 982 981 983 985 9 981 983 985 986 9 981 983 985 987 9 981 983 985 991 9 984 983 985 986 9 984 983 985 987 9 984 983 985 991 9 983 985 987 988 9 983 985 987 989 9 983 985 987 990 9 986 985 987 988 9 986 985 987 989 9 986 985 987 990 9 991 985 987 988 9 991 985 987 989 9 991 985 987 990 9 983 985 991 992 9 983 985 991 993 9 986 985 991 992 9 986 985 991 993 9 987 985 991 992 9 987 985 991 993 9 985 991 993 994 9 985 991 993 997 9 992 991 993 994 9 992 991 993 997 9 991 993 994 995 9 991 993 994 996 9 991 993 994 1002 9 997 993 994 995 9 997 993 994 996 9 997 993 994 1002 9 991 993 997 998 9 991 993 997 999 9 991 993 997 1005 9 994 993 997 998 9 994 993 997 999 9 994 993 997 1005 9 993 994 1002 999 9 993 994 1002 1003 9 993 994 1002 1004 9 995 994 1002 999 9 995 994 1002 1003 9 995 994 1002 1004 9 996 994 1002 999 9 996 994 1002 1003 9 996 994 1002 1004 9 993 997 999 1000 9 993 997 999 1001 9 993 997 999 1002 9 998 997 999 1000 9 998 997 999 1001 9 998 997 999 1002 9 1005 997 999 1000 9 1005 997 999 1001 9 1005 997 999 1002 9 993 997 1005 1006 9 993 997 1005 1007 9 998 997 1005 1006 9 998 997 1005 1007 9 999 997 1005 1006 9 999 997 1005 1007 9 997 999 1002 994 9 997 999 1002 1003 9 997 999 1002 1004 9 1000 999 1002 994 9 1000 999 1002 1003 9 1000 999 1002 1004 9 1001 999 1002 994 9 1001 999 1002 1003 9 1001 999 1002 1004 9 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 11 5 13 12 2 13 11 15 14 2 22 15 24 23 2 24 22 26 25 2 31 28 33 32 2 34 26 36 35 2 36 34 38 37 2 46 43 48 47 2 49 38 51 50 2 51 49 53 52 2 69 53 71 70 2 71 69 73 72 2 76 73 78 77 2 78 76 80 79 2 87 85 89 88 2 87 89 85 88 2 89 87 91 90 2 89 91 87 90 2 91 86 89 92 2 91 89 86 92 2 93 80 95 94 2 95 93 97 96 2 112 97 114 113 2 114 112 116 115 2 134 116 136 135 2 136 134 138 137 2 153 138 155 154 2 155 153 157 156 2 170 157 172 171 2 172 170 174 173 2 179 176 181 180 2 179 181 176 180 2 181 179 183 182 2 181 179 182 183 2 184 174 186 185 2 186 184 190 187 2 198 190 200 199 2 200 198 202 201 2 210 207 212 211 2 210 212 207 211 2 212 210 214 213 2 212 210 213 214 2 215 202 217 216 2 217 215 219 218 2 230 236 233 232 2 239 219 241 240 2 241 239 243 242 2 250 243 252 251 2 252 250 254 253 2 264 254 266 265 2 266 264 268 267 2 280 268 282 281 2 282 280 284 283 2 304 284 306 305 2 306 304 308 307 2 325 308 327 326 2 327 325 329 328 2 347 329 349 348 2 349 347 351 350 2 359 356 361 360 2 362 351 364 363 2 364 362 366 365 2 386 366 388 387 2 388 386 392 389 2 400 392 402 401 2 402 400 406 403 2 414 406 416 415 2 416 414 418 417 2 425 418 427 426 2 427 425 429 428 2 440 446 443 442 2 449 429 451 450 2 451 449 453 452 2 460 458 462 461 2 460 462 458 461 2 462 460 464 463 2 462 464 460 463 2 464 459 462 465 2 464 462 459 465 2 466 453 468 467 2 468 466 470 469 2 475 472 477 476 2 475 477 472 476 2 477 475 479 478 2 477 475 478 479 2 480 470 482 481 2 482 480 484 483 2 491 484 493 492 2 493 491 495 494 2 502 500 504 503 2 502 504 500 503 2 504 502 506 505 2 504 506 502 505 2 506 501 504 507 2 506 504 501 507 2 508 495 510 509 2 510 508 512 511 2 528 512 530 529 2 530 528 532 531 2 538 532 540 539 2 540 538 542 541 2 554 542 556 555 2 556 554 560 557 2 568 560 570 569 2 570 568 572 571 2 575 572 577 576 2 577 575 579 578 2 596 579 598 597 2 598 596 600 599 2 605 602 607 606 2 608 600 610 609 2 610 608 612 611 2 630 612 632 631 2 632 630 634 633 2 649 634 651 650 2 651 649 655 652 2 663 655 665 664 2 665 663 667 666 2 672 669 674 673 2 675 667 677 676 2 677 675 679 678 2 696 679 698 697 2 698 696 700 699 2 707 705 709 708 2 707 709 705 708 2 709 707 711 710 2 709 711 707 710 2 711 706 709 712 2 711 709 706 712 2 713 700 715 714 2 715 713 717 716 2 730 717 732 731 2 732 730 734 733 2 754 734 756 755 2 756 754 758 757 2 770 758 772 771 2 772 770 774 773 2 780 774 782 781 2 782 780 784 783 2 802 784 804 803 2 804 802 806 805 2 813 806 815 814 2 815 813 817 816 2 820 817 822 821 2 822 820 824 823 2 841 824 843 842 2 843 841 845 844 2 850 847 852 851 2 853 845 855 854 2 855 853 857 856 2 863 857 865 864 2 865 863 869 866 2 877 869 879 878 2 879 877 881 880 2 897 881 899 898 2 899 897 901 900 2 911 901 913 912 2 913 911 915 914 2 930 915 932 931 2 932 930 934 933 2 941 939 943 942 2 941 943 939 942 2 943 941 945 944 2 943 945 941 944 2 945 940 943 946 2 945 943 940 946 2 947 934 949 948 2 949 947 951 950 2 963 951 965 964 2 965 963 967 966 2 974 967 976 975 2 976 974 978 977 2 981 978 983 982 2 983 981 985 984 2 991 985 993 992 2 993 991 997 994 2 1005 997 1007 1006 2 [ cmap ] ; ai aj ak al am funct 11 13 15 22 24 1 22 24 26 34 36 1 34 36 38 49 51 1 49 51 53 69 71 1 69 71 73 76 78 1 76 78 80 93 95 1 93 95 97 112 114 1 112 114 116 134 136 1 134 136 138 153 155 1 153 155 157 170 172 1 170 172 174 184 186 1 184 186 190 198 200 1 198 200 202 215 217 1 215 217 219 239 241 1 239 241 243 250 252 1 250 252 254 264 266 1 264 266 268 280 282 1 280 282 284 304 306 1 304 306 308 325 327 1 325 327 329 347 349 1 347 349 351 362 364 1 362 364 366 386 388 1 386 388 392 400 402 1 400 402 406 414 416 1 414 416 418 425 427 1 425 427 429 449 451 1 449 451 453 466 468 1 466 468 470 480 482 1 480 482 484 491 493 1 491 493 495 508 510 1 508 510 512 528 530 1 528 530 532 538 540 1 538 540 542 554 556 1 554 556 560 568 570 1 568 570 572 575 577 1 575 577 579 596 598 1 596 598 600 608 610 1 608 610 612 630 632 1 630 632 634 649 651 1 649 651 655 663 665 1 663 665 667 675 677 1 675 677 679 696 698 1 696 698 700 713 715 1 713 715 717 730 732 1 730 732 734 754 756 1 754 756 758 770 772 1 770 772 774 780 782 1 780 782 784 802 804 1 802 804 806 813 815 1 813 815 817 820 822 1 820 822 824 841 843 1 841 843 845 853 855 1 853 855 857 863 865 1 863 865 869 877 879 1 877 879 881 897 899 1 897 899 901 911 913 1 911 913 915 930 932 1 930 932 934 947 949 1 947 949 951 963 965 1 963 965 967 974 976 1 974 976 978 981 983 1 981 983 985 991 993 1 ; Include Position restraint file #ifdef POSRES #include "posre.itp" #endif ; Include water topology #include "charmm27.ff/tip3p.itp" #ifdef POSRES_WATER ; Position restraint for each water oxygen [ position_restraints ] ; i funct fcx fcy fcz 1 1 1000 1000 1000 #endif ; Include topology for ions #include "charmm27.ff/ions.itp" [ system ] ; Name Protein [ molecules ] ; Compound #mols Protein 1 regressiontests-2026.2/complex/argon/000077500000000000000000000000001510733302300176225ustar00rootroot00000000000000regressiontests-2026.2/complex/argon/conf.gro000066400000000000000000000207341510733302300212660ustar00rootroot00000000000000Argon 125 1Argon AR 1 4.895 1.092 4.682 -1.1326 1.5028 -0.3139 2Argon AR 2 1.156 0.524 1.448 1.2795 -0.2792 0.8730 3Argon AR 3 0.985 2.029 2.012 1.7219 -0.7373 -1.1915 4Argon AR 4 4.924 0.489 3.687 -0.5243 2.0315 -0.3342 5Argon AR 5 0.464 1.205 3.037 -0.6154 0.8562 -0.4888 6Argon AR 6 1.330 2.145 0.086 -0.4231 -0.7396 0.5885 7Argon AR 7 0.460 1.527 1.252 0.2134 0.1881 -0.0428 8Argon AR 8 0.591 4.622 2.154 -0.1886 0.5678 0.9706 9Argon AR 9 1.235 0.835 3.569 -0.0540 0.7621 0.2812 10Argon AR 10 4.860 2.987 4.888 0.7087 0.8855 -0.0666 11Argon AR 11 1.808 3.150 0.377 1.0813 -0.0937 -0.2159 12Argon AR 12 0.943 2.452 0.967 -1.2118 0.9035 0.1153 13Argon AR 13 0.544 3.039 2.228 -0.4095 1.2861 -0.7635 14Argon AR 14 5.040 1.969 2.361 -2.3891 -0.7822 -0.2271 15Argon AR 15 3.960 4.501 0.337 -0.9374 -0.6907 1.0124 16Argon AR 16 1.172 3.746 0.959 0.1516 -0.1523 0.4900 17Argon AR 17 2.280 3.868 1.392 0.1532 0.2206 0.4628 18Argon AR 18 1.233 3.746 2.096 1.6713 0.7138 1.8370 19Argon AR 19 5.024 2.452 3.417 0.2566 -0.2714 -0.0202 20Argon AR 20 0.175 3.430 3.782 -0.1056 1.4345 0.2331 21Argon AR 21 2.726 1.305 0.712 -0.0390 -1.5948 -0.5293 22Argon AR 22 0.207 3.874 1.631 -2.4302 -0.0397 1.9954 23Argon AR 23 0.285 4.788 3.105 0.2782 0.9295 0.2530 24Argon AR 24 1.176 2.816 4.145 -0.1406 0.4559 -1.2429 25Argon AR 25 4.318 4.740 4.495 0.5516 0.4663 2.1848 26Argon AR 26 1.864 4.798 4.629 1.5901 -1.5084 0.3228 27Argon AR 27 0.344 0.831 0.485 -0.3221 1.4094 1.0212 28Argon AR 28 2.268 0.316 3.079 -0.7959 1.1356 1.9309 29Argon AR 29 2.107 4.413 2.785 -0.7391 -0.3921 0.0283 30Argon AR 30 0.965 0.165 4.325 0.0312 0.3614 0.0970 31Argon AR 31 2.238 1.695 4.984 0.2919 -0.8347 -0.7021 32Argon AR 32 1.341 1.176 0.676 0.8544 0.2996 -0.6172 33Argon AR 33 0.908 2.289 3.208 0.5111 0.0979 1.3060 34Argon AR 34 1.847 0.781 4.379 1.4208 0.4866 0.5295 35Argon AR 35 0.366 2.406 4.456 -0.1472 0.4125 1.2066 36Argon AR 36 2.901 2.956 1.493 1.2892 -0.6305 1.0128 37Argon AR 37 5.058 2.524 1.464 0.0022 -1.7319 -0.4964 38Argon AR 38 2.803 2.480 3.679 -0.0907 1.2107 -1.8332 39Argon AR 39 1.886 2.325 3.241 0.6276 -1.8375 -0.8451 40Argon AR 40 0.836 3.294 4.991 0.6273 0.7660 -1.3883 41Argon AR 41 2.035 4.724 0.719 0.3153 0.4792 2.2771 42Argon AR 42 2.171 3.352 2.458 0.5924 -0.7270 -0.6602 43Argon AR 43 1.658 3.025 1.570 1.8708 0.4716 -0.1615 44Argon AR 44 2.015 3.318 3.592 -1.1776 -2.0891 -1.6319 45Argon AR 45 1.019 4.226 0.114 -1.4335 -0.0953 -0.5499 46Argon AR 46 1.621 4.722 1.731 0.3118 0.2862 0.9394 47Argon AR 47 1.236 0.209 2.570 -0.3800 0.3034 -0.2262 48Argon AR 48 1.107 3.405 3.175 0.7078 0.6353 -0.2058 49Argon AR 49 1.036 3.980 4.023 -0.7442 0.3863 0.5171 50Argon AR 50 4.942 3.959 0.028 -0.4945 -0.5427 -0.3578 51Argon AR 51 2.750 2.001 1.596 0.2617 0.0781 -1.1608 52Argon AR 52 1.769 1.280 1.829 1.0091 -0.0491 -1.7755 53Argon AR 53 3.892 0.147 2.244 0.0665 0.3800 -0.2316 54Argon AR 54 1.322 4.776 3.451 -0.7496 -0.7912 1.4578 55Argon AR 55 0.376 1.468 3.935 -0.6509 -1.8500 -0.8614 56Argon AR 56 2.728 2.508 0.449 0.9513 1.5416 -0.5461 57Argon AR 57 1.976 1.948 0.960 0.5224 -0.5848 -0.3202 58Argon AR 58 1.479 1.402 2.795 0.0270 1.0455 0.6138 59Argon AR 59 2.326 4.300 3.837 -0.5198 1.0516 -0.3477 60Argon AR 60 1.583 1.807 4.061 0.5585 -0.0307 -1.4619 61Argon AR 61 3.630 2.633 0.831 -2.7969 0.6538 -1.5914 62Argon AR 62 2.044 2.243 2.243 -0.4373 -2.1214 2.6278 63Argon AR 63 4.021 3.213 3.358 -0.0751 1.9466 -1.6609 64Argon AR 64 2.475 1.342 3.562 -0.0774 -1.2108 0.4061 65Argon AR 65 2.641 3.753 0.327 -0.3352 1.0297 0.1584 66Argon AR 66 2.921 4.776 4.908 -0.7096 0.6935 -0.4993 67Argon AR 67 3.117 4.647 0.831 0.3148 0.2864 -0.8219 68Argon AR 68 3.055 3.628 3.135 1.7630 2.2576 0.7552 69Argon AR 69 3.159 2.021 4.795 0.7280 1.8829 0.3458 70Argon AR 70 2.079 2.608 4.588 -0.9824 0.5748 1.0455 71Argon AR 71 3.146 0.714 1.366 0.1684 -0.5257 1.2033 72Argon AR 72 3.148 3.803 1.998 0.4269 -1.2197 -0.2678 73Argon AR 73 3.051 4.715 2.822 -0.0300 -1.2029 -0.5454 74Argon AR 74 1.833 3.775 4.732 -1.2605 -0.6808 0.2866 75Argon AR 75 2.146 0.441 1.263 0.3308 -0.4730 -1.2353 76Argon AR 76 3.897 1.349 0.074 0.8640 -0.4883 -1.2810 77Argon AR 77 2.568 0.909 2.276 -1.3364 -0.5167 0.5504 78Argon AR 78 0.750 4.609 1.037 1.6011 -0.0479 0.4901 79Argon AR 79 3.895 5.063 3.489 -0.3064 -0.0822 1.2432 80Argon AR 80 0.960 1.168 4.821 1.1169 -1.3025 0.0374 81Argon AR 81 4.374 2.044 4.610 0.5650 -0.3312 -0.1887 82Argon AR 82 2.845 1.989 2.744 1.0250 -0.9478 -0.2386 83Argon AR 83 3.488 1.355 2.174 -0.7045 0.7480 -0.7522 84Argon AR 84 3.232 0.861 3.156 1.1879 -0.9798 -0.4548 85Argon AR 85 2.864 1.026 4.414 -1.0152 0.4205 -1.3106 86Argon AR 86 4.426 3.428 0.770 -0.8505 1.5544 0.3785 87Argon AR 87 3.404 2.895 2.547 -0.4559 0.2936 -0.2803 88Argon AR 88 4.603 1.115 2.034 0.6018 1.7600 -0.7041 89Argon AR 89 3.557 1.675 3.847 -0.6226 -1.2764 0.5321 90Argon AR 90 3.600 3.419 0.075 0.6881 0.2689 0.9736 91Argon AR 91 3.401 3.726 0.994 -0.6749 -0.7556 0.0629 92Argon AR 92 0.192 5.090 5.003 -0.0606 -1.0682 0.0510 93Argon AR 93 4.005 3.979 2.602 -0.6517 -1.4648 0.7342 94Argon AR 94 2.751 3.291 4.345 0.5387 0.1697 0.2571 95Argon AR 95 4.751 4.548 0.992 -1.5935 0.0305 -1.0997 96Argon AR 96 4.057 3.097 1.700 -0.1356 -0.5532 1.4938 97Argon AR 97 2.915 4.913 1.863 -0.6477 -0.2058 1.1749 98Argon AR 98 0.051 0.314 1.455 1.1463 -0.2553 -0.8920 99Argon AR 99 3.297 4.171 3.920 1.1921 -0.5417 -0.1280 100Argon AR 100 2.201 0.559 0.145 -2.1546 0.9850 -0.8281 101Argon AR 101 0.404 1.902 0.234 0.2684 1.4864 0.2678 102Argon AR 102 4.559 1.295 0.795 -0.8185 0.1854 3.4100 103Argon AR 103 4.678 4.559 2.114 -0.2692 0.4273 0.7147 104Argon AR 104 4.473 4.143 3.553 1.5132 0.6999 0.9178 105Argon AR 105 2.652 0.131 3.984 0.5066 -0.9274 0.2481 106Argon AR 106 4.582 2.308 0.634 -1.1833 -0.7555 0.5142 107Argon AR 107 3.620 1.557 1.056 -1.7076 -0.3213 -0.1657 108Argon AR 108 4.164 0.485 1.211 -0.6023 1.7699 -0.3569 109Argon AR 109 5.026 0.385 2.563 0.8574 -0.1411 -0.3869 110Argon AR 110 3.964 0.708 4.178 2.3516 -0.4632 -1.6643 111Argon AR 111 0.277 3.188 0.772 -1.5788 -1.8541 -1.1427 112Argon AR 112 4.168 2.084 1.670 0.4183 -0.6446 -1.1332 113Argon AR 113 0.614 1.006 2.078 0.3018 0.6311 -1.0163 114Argon AR 114 4.244 0.910 3.035 1.3939 -0.9413 -1.2160 115Argon AR 115 4.535 1.571 3.764 -0.2376 -1.2259 -1.2002 116Argon AR 116 4.307 0.407 0.122 -0.2502 1.7650 -0.2933 117Argon AR 117 1.214 0.252 0.313 -2.0761 -0.1607 0.1805 118Argon AR 118 4.591 2.945 2.467 -1.4596 -1.4980 0.5959 119Argon AR 119 4.101 2.120 2.835 2.4606 0.9035 0.7012 120Argon AR 120 3.740 2.689 4.154 -0.1941 -0.6392 0.4762 121Argon AR 121 3.318 0.461 0.368 0.7086 0.9908 -1.8400 122Argon AR 122 3.886 4.465 1.572 0.6610 -1.2269 -0.7330 123Argon AR 123 0.023 3.795 2.729 0.3992 -2.3672 0.3457 124Argon AR 124 4.287 3.674 4.386 0.4761 -0.8819 -0.9774 125Argon AR 125 0.185 4.445 4.270 -1.9450 0.9183 0.9863 5.10000 5.10000 5.10000 regressiontests-2026.2/complex/argon/grompp.mdp000066400000000000000000000246111510733302300216340ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: mark (1302) ; On host: amd2 ; At date: Wed Dec 19 13:43:17 2012 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0.0 dt = 0.002 nsteps = 20 ; For exact run continuation or redoing part of a run init_step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 1 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld_seed = 1993 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 0.001 emstep = 0.1 ; Max number of iterations in relax-shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 200 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 20 nstvout = 20 nstfout = 20 ; Output frequency for energies to log file and energy file nstlog = 0 nstcalcenergy = 1 nstenergy = 1 ; Output frequency and precision for .xtc file nstxtcout = 0 xtc_precision = 200 ; This selects the subset of atoms for the .xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; Selection of energy groups energygrps = Argon ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) cutoff-scheme = Verlet ; nblist update frequency nstlist = 1 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-drift = 0.005 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 2.5 ; long-range cut-off for switched potentials rlistlong = -1 nstcalclr = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = Cut-off coulomb-modifier = Potential-shift-Verlet rcoulomb-switch = 0 rcoulomb = 2.5 ; Relative dielectric constant for the medium and the reaction field epsilon_r = 1 epsilon_rf = 1 ; Method for doing Van der Waals vdw-type = Cut-off vdw-modifier = Potential-shift-Verlet ; cut-off lengths rvdw-switch = 0 rvdw = 2.5 ; Apply long range dispersion corrections for Energy and Pressure DispCorr = No ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Seperate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 10 fourier_ny = 10 fourier_nz = 10 ; EWALD/PME/PPPM parameters pme_order = 4 ewald_rtol = 1e-05 ewald_geometry = 3d epsilon_surface = 0 optimize_fft = no ; IMPLICIT SOLVENT ALGORITHM implicit_solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb_algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 1 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 2 ; Dielectric coefficient of the implicit solvent gb-epsilon-solvent = 80 ; Salt concentration in M for Generalized Born models gb_saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa-surface-tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling tcoupl = no nsttcouple = -1 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc-grps = Argon ; Time constant (ps) and reference temperature (K) tau_t = 0.1 ref_t = 120 ; pressure coupling Pcoupl = no Pcoupltype = Isotropic nstpcouple = -1 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 1.0 compressibility = ref_p = 1.0 ; Scaling of reference coordinates, No, All or COM refcoord-scaling = No ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = no ; Number of time points to use for specifying annealing in each group annealing-npoints = ; List of times at the annealing points for each group annealing-time = ; Temp. at each annealing point, for each group. annealing-temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen_vel = no gen_temp = 120 gen_seed = 173529 ; OPTIONS FOR BONDS constraints = none ; Type of constraint algorithm constraint_algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = no ; Relative tolerance of shake shake_tol = 0.0001 ; Highest order in the expansion of the constraint coupling matrix lincs_order = 4 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 1 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs_warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp-excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype = wall-density = wall-ewald-zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant-force pull = no ; ENFORCED ROTATION ; Enforced rotation: No or Yes rotation = no ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre_weighting = Equal ; Use sqrt of the time averaged times the instantaneous violation disre_mixed = no disre_fc = 200 disre_tau = 1.25 ; Output frequency for pair distances to energy file nstdisreout = 20 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 20 ; Free energy variables free_energy = no couple-moltype = couple-lambda0 = vdw-q couple-lambda1 = vdw-q couple-intramol = no init_lambda = 0 init-lambda-state = 0 delta_lambda = 0 nstdhdl = 100 fep-lambdas = mass-lambdas = coul-lambdas = vdw-lambdas = bonded-lambdas = restraint-lambdas = temperature-lambdas = init-lambda-weights = dhdl-print-energy = no sc-alpha = 0 sc-power = 0 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; simulated tempering variables simulated-tempering = no simulated-tempering-scaling = geometric sim-temp-low = 300 sim-temp-high = 300 ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = E-xt = E-y = E-yt = E-z = E-zt = ; AdResS parameters adress = no ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 regressiontests-2026.2/complex/argon/no-nb-gpu-support000066400000000000000000000000001510733302300230470ustar00rootroot00000000000000regressiontests-2026.2/complex/argon/reference_d.edr000066400000000000000000000151641510733302300225660ustar00rootroot00000000000000&LJ (SR)kJ/mol Coulomb (SR)kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol TemperatureKPressurebarVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-ArgonK_ R?`bM`ϨaϨa@g擆}˾gY@]r^@UT_t@ +675M2E@ +6l 4U575M2E5s ,܅@XuE 4&-m@yDx4&-@Qh*q@qyVj@yDx-@qyVj@V)@@i@]r^_ R?`bM?`bM`c@Bmc@Bm@f3F>}˭];@]~BA7@VRD7tf@}Aɩ 9RD@}Aɩl55>,9RD+5>,s~{@X)g~ze@lO!zf>@R3<@L@lO8@LT@WBBf@C=},=@]~BA7_ R?pbM?`bM`~~@f\%}˜@]3t @VA5NtFG v@ <_hG@mITkܫ5z~<_hG5z~s? @XF @d}܈9@R|9J:@@d}܈X@@W3e@EKp@]3t _ R?xtj~?`bM`|q|q@f[I8N[}ˌt@\饂M@VatJAm(@ y1><@ y1m|F5^ ><5^ t[@X\> }&@&`}&ث@R@1Pi@&_@1P@X Nȋ@GJ7@\饂M_ R?bM?`bM`n|n|@f#G6P}|:@\h@VQSu "v.?7ހ@dbMa?7@n}/5B@dbMa&5BtXHl@X!M{iY@M6{i@S@0_#@M6@0_K@Xn3#]&@I|PZ]@\h_ R?zG{?`bM`ax=c(ax=c(@e:s}n݄bf@\]/Bb@W[u&%/˨AIҒ^˨oV_N5+T AIҒT5+T CB X C pH$Zj4ݺ`&B X4ݺ`u~@Xч@?3}s@,?3~@S1w)@¼r@,@¼J@Y9a";@L^LY@\h_ R?1&y?`bM`IY YIY Y@eE}R)j@[@Wt huTEgC`BHpXS)4KGe:(B4KGe:ZuZ: u@XV?Zʤ@ Nh?Zʌ@TM@@9raA@ NW@9raA@Yh3@ME@[_ R?bM?`bM`?k4?k4@eg}GT@[\o@Wk#@! ?>k@TMpx@5/"@! @5/B@Y6@Nsz @[\o_ R?nO< ?`bM`64!n64!n@eE87f}Ŕ&Z]C-Mp&Z]p ;93Фb"LC-Mw3Фb"PvJi@XB+~)@CU7Ѷ@!~q@CU7@T@@!~q@@Y㧎A@O֢μW@[ k_ R?zG{ ?`bM`/Dž 3/Dž 3@e(V}3^_@[],@W uy~;,^6ҥC'k{`,^6ҥ4qG@3HXaYC'k{`3HXaYvu_i@X fi@ xx@!ҳd@ xxl@TV$@-ٮ@!ҳd@-ٮ@ZPV7@P }@[],_ R?+ I ?`bM`*R+,*R+,@e-S},.B@[AX@Xouykd15J;B|MH15J:qO2 B|MH2 Lv4NX@XB@r2@!dPJ!j@r@Up9@XO@!dPJ!H@XO@Z2If)@P,C7Ȳv@[AX_ R?tj~ ?`bM`&o &o @eAh}'<@[.o@X+ݍur͂ 3B)0Bd3B)2qiw1Bo1 vVWß9@X=p@{@!)Iә@{@UQAa9R@_<@!)Iӥ@_<@ZHN@P(@[.p_ R?vȴ: ?`bM`$4Y}$4Y}@d^6}%tS@[$*B@X:^@uc>6eW A"$6eW 6r'0zkZtA"0zkZ6vu-^@XyZ4d@6J g@!@6J }@U"@^A@!u@^A\@ZT Y@P|._A@[$*B_ R?1&y?`bM`$fy$fy@dj}'@[$ d@XB?ZguN 8ߌA"F\8ߌ\r;'X/f@(A"FZ/f@v)w@X.@a@!ln @a@U2E@  @!ln @ @ZUN@Oƅ%@[$ e_ R?Q?`bM`&&@eDwtp}-$h@[. j@XBYyuu2I['(; H@1g; 2rgj^,?ّp@1g,?ّv?Lx{@X@@}M@ 0@}M@UY|@ F"P@ 0@ F"P @ZLم<1@O:8ߦӘ@[. j_ R?bM?`bM`*9&|*9&|@ez0'e}55 @[@j HZ@X;t\{u='@~<->L5e 9P<-r~ \(1I(>L5e 9V(1IS}@&l@[Z5b@X._$Ptu>xW'h<n1D>xW'lr1%{\yP<n1^%{\y0vK& @Xaԣ1)@y |@{@y |@VȰV"@S7@{@S@Z @MZ'+@[Z5b_ R?nO<?`bM`5h ol5h ol@eA+\E}Pd@[|䞈>@X]`QtҠ%>@ a/L9(gh@ a/@rDFE!4\09(gh,!4\vC2s[@X<7^@*@9 a@*@VdA@?3W_ R?tj~?`bM`=]+=]+@e_1}ci>@[ @XQdZtJ%x@}pD7@o@}pDrF@d<4אc4@d$a`u !J@Wʿm@ ۖV@f@ ۖV@Vjc?*T/@f ?*T/@Y-7@J̆0@[s1@regressiontests-2026.2/complex/argon/reference_d.log000066400000000000000000000436611510733302300226000ustar00rootroot00000000000000Log file opened on Sun May 20 21:30:25 2018 Host: heat10.jf.intel.com pid: 106692 rank ID: 0 number of ranks: 1 :-) GROMACS - gmx mdrun, 2019-dev-20180518-7d5382b-local (double precision) (-: GROMACS is written by: Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Aldert van Buuren Rudi van Drunen Anton Feenstra Gerrit Groenhof Aleksei Iupinov Christoph Junghans Anca Hamuraru Vincent Hindriksen Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Pieter Meulenhoff Erik Marklund Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers Peter Tieleman Teemu Virolainen Christian Wennberg Maarten Wolf and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2017, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2019-dev-20180518-7d5382b-local (double precision) Executable: /home/schulzro/gromacs2/gcc48.ref.double/bin/gmx_d Data prefix: /home/schulzro/gromacs2 (source tree) Working dir: /home/schulzro/regressiontests/complex/argon Command line: gmx_d mdrun -nb cpu -notunepme GROMACS version: 2019-dev-20180518-7d5382b-local GIT SHA1 hash: 7d5382b97d149caa408082e82f62b5918bba111a Branched from: unknown Precision: double Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE FFT library: fftpack (built-in) RDTSCP usage: disabled TNG support: enabled Hwloc support: hwloc-1.11.0 Tracing support: disabled Built on: 2018-05-21 04:29:15 Built by: schulzro@heat10.jf.intel.com [CMAKE] Build OS/arch: Linux 3.10.0-514.26.2.el7.x86_64 x86_64 Build CPU vendor: Intel Build CPU brand: Intel(R) Xeon(R) CPU E5-2699 v3 @ 2.30GHz Build CPU family: 6 Model: 63 Stepping: 2 Build CPU features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic C compiler: /usr/bin/cc GNU 4.8.5 C compiler flags: -Wundef -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wpointer-arith -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wno-unknown-pragmas -O0 -g C++ compiler: /usr/bin/c++ GNU 4.8.5 C++ compiler flags: -std=c++11 -Wundef -Wextra -Wno-missing-field-initializers -Wpointer-arith -Wmissing-declarations -Wall -Wno-unknown-pragmas -O0 -g Running on 1 node with total 36 cores, 72 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Xeon(R) CPU E5-2699 v3 @ 2.30GHz Family: 6 Model: 63 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Full, with devices Sockets, cores, and logical processors: Socket 0: [ 0 36] [ 1 37] [ 2 38] [ 3 39] [ 4 40] [ 5 41] [ 6 42] [ 7 43] [ 8 44] [ 9 45] [ 10 46] [ 11 47] [ 12 48] [ 13 49] [ 14 50] [ 15 51] [ 16 52] [ 17 53] Socket 1: [ 18 54] [ 19 55] [ 20 56] [ 21 57] [ 22 58] [ 23 59] [ 24 60] [ 25 61] [ 26 62] [ 27 63] [ 28 64] [ 29 65] [ 30 66] [ 31 67] [ 32 68] [ 33 69] [ 34 70] [ 35 71] Numa nodes: Node 0 (68618326016 bytes mem): 0 36 1 37 2 38 3 39 4 40 5 41 6 42 7 43 8 44 9 45 10 46 11 47 12 48 13 49 14 50 15 51 16 52 17 53 Node 1 (68719476736 bytes mem): 18 54 19 55 20 56 21 57 22 58 23 59 24 60 25 61 26 62 27 63 28 64 29 65 30 66 31 67 32 68 33 69 34 70 35 71 Latency: 0 1 0 1.00 2.10 1 2.10 1.00 Caches: L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L2: 262144 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L3: 47185920 bytes, linesize 64 bytes, assoc. 20, shared 36 ways PCI devices: 0000:01:00.0 Id: 8086:1521 Class: 0x0200 Numa: 0 0000:01:00.1 Id: 8086:1521 Class: 0x0200 Numa: 0 0000:00:11.4 Id: 8086:8d62 Class: 0x0106 Numa: 0 0000:06:00.0 Id: 102b:0522 Class: 0x0300 Numa: 0 0000:00:1f.2 Id: 8086:8d02 Class: 0x0106 Numa: 0 Highest SIMD level requested by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. The current CPU can measure timings more accurately than the code in gmx mdrun was configured to use. This might affect your simulation speed as accurate timings are needed for load-balancing. Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 comm-mode = Linear nstcomm = 1 bd-fric = 0 ld-seed = 1993 emtol = 0.001 emstep = 0.1 niter = 20 fcstep = 0 nstcgsteep = 200 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 0 nstcalcenergy = 1 nstenergy = 1 nstxout-compressed = 0 compressed-x-precision = 200 cutoff-scheme = Verlet nstlist = 1 ns-type = Grid pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 2.5 coulombtype = Cut-off coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 2.5 epsilon-r = 1 epsilon-rf = 1 vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 2.5 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 10 fourier-ny = 10 fourier-nz = 10 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 tcoupl = No nsttcouple = -1 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false QMconstraints = 0 QMMMscheme = 0 MMChargeScaleFactor = 1 qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Equal disre-mixed = false dr-fc = 200 dr-tau = 1.25 nstdisreout = 20 orire-fc = 0 orire-tau = 0 nstorireout = 20 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 grpopts: nrdf: 372 ref-t: 0 tau-t: 0 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Potential shift: LJ r^-12: -1.678e-05 r^-6: -4.096e-03, Coulomb -4e-01 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a 4x4 pair-list setup: updated every 1 steps, buffer 0.000 nm, rlist 2.500 nm Using geometric Lennard-Jones combination rule Removing pbc first time Intra-simulation communication will occur every 1 steps. Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest There are: 125 Atoms Initial temperature: 119.719 K Started mdrun on rank 0 Sun May 20 21:30:25 2018 Step Time 0 0.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Potential Kinetic En. Total Energy -6.60981e+02 0.00000e+00 -6.60981e+02 1.84247e+02 -4.76734e+02 Temperature Pressure (bar) 1.19139e+02 8.69739e+01 Step Time 20 0.04000 Writing checkpoint, step 20 at Sun May 20 21:30:25 2018 Energies (kJ/mol) LJ (SR) Coulomb (SR) Potential Kinetic En. Total Energy -6.48784e+02 0.00000e+00 -6.48784e+02 1.72067e+02 -4.76717e+02 Temperature Pressure (bar) 1.11263e+02 9.56068e+01 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 21 frames Energies (kJ/mol) LJ (SR) Coulomb (SR) Potential Kinetic En. Total Energy -6.49445e+02 0.00000e+00 -6.49445e+02 1.72736e+02 -4.76709e+02 Temperature Pressure (bar) 1.11695e+02 9.40674e+01 Total Virial (kJ/mol) -3.37183e+02 -1.36685e+01 -3.18599e+01 -1.36685e+01 -2.71047e+02 -1.69313e+01 -3.18599e+01 -1.69313e+01 -3.46210e+02 Pressure (bar) 9.86532e+01 3.27029e+00 7.65107e+00 3.27029e+00 8.21193e+01 4.10830e+00 7.65107e+00 4.10830e+00 1.01430e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.306200 2.756 20.0 NxN LJ [V&F] 0.252128 10.842 78.7 Shift-X 0.002625 0.016 0.1 Virial 0.003570 0.064 0.5 Stop-CM 0.002750 0.027 0.2 Calc-Ekin 0.002750 0.074 0.5 ----------------------------------------------------------------------------- Total 13.779 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 21 0.019 0.043 6.2 Force 1 1 21 0.048 0.109 16.0 NB X/F buffer ops. 1 1 21 0.000 0.000 0.0 Write traj. 1 1 2 0.230 0.528 76.9 Update 1 1 21 0.000 0.001 0.1 Rest 0.002 0.005 0.7 ----------------------------------------------------------------------------- Total 0.299 0.686 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.299 0.299 100.0 (ns/day) (hour/ns) Performance: 12.147 1.976 Finished mdrun on rank 0 Sun May 20 21:30:26 2018 regressiontests-2026.2/complex/argon/reference_d.tpr000066400000000000000000000206641510733302300226220ustar00rootroot00000000000000('VERSION 2019-dev-20180518-7d5382b-localqrelease}@ffffff@ffffff@ffffffARArgonSystemOtherrest%@(?@@?? }}@zG?xF@^5?|?~"?ěS?+ I^?Q@;dZ@tj@-V?KƧ@ ~"?ݲ-V?GzH@KƧ?GzH@(\)?tj?p =q?nO;?1&x?x@|hr@;dZ?\(?Q@ O;dZ@p =q@`A7L@O;dZ?hr!@ 333333? ěT?-V@-V?l?hr Ĝ@O;dZ@m@(\)?$/@S@zG@$/?Ցhr ?n@ +? ě@=p =@l?E?^5?|@ +@ěS@tj@-V@ Vt?ffffff@ p =q@A7Kƨ@+?Gz?ȴ9Xb?~"@E?tj?=p =@&x@ =p?`A7@+ I@zG@E@\(@G{?m@1&x@tj?tj?ꗍO;d? =p @$/?9XbM@o@"`B@x@GzH?Gz?Q@L@lC?Q@-V?tj~?`A7?o?Vu@O;dZ@ lD?O;dZ?E@tj?lC@?|hs@m@5?|h@S?S@;dZ@1&x?lC@lC@ =p@ nO;?-V@@ hr!?n@ Z1'@ȴ9X@GzH@`A7L? 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L+é.BƬ>(}@_ >(BDs@i@^@iBQCBYBЕR?tj~?`bM""C-h[B>BéF5@bF5@ÀO^bDëSB?9@u?9Bz@i@u@OBPBeB>ЕR?1&y?`bM"M"MC,1ZBBhê,$¦ îjBx?A ?ҿB"z@A @BF&BogBЕR?bM?`bM!!C+?|Z:BwvB)ë)@ l@ÅPf&Hh&.ðBǵ?b$Ê:G$>Gó@B @UάA@UBύ@nNA@nBBЂBlBfЕR?+ I ?`bM!R!RC(zYkB Bë(tÌfpsôBǬ @AH@ޱB@bA'@BђPBaB ЕR?tj~ ?`bM!5"!5"C("Y=Bp0B_0ëH <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 21 frames Energies (kJ/mol) LJ (SR) Coulomb (SR) Potential Kinetic En. Total Energy -6.49445e+02 0.00000e+00 -6.49445e+02 1.72736e+02 -4.76709e+02 Temperature Pressure (bar) 1.11695e+02 9.40675e+01 Total Virial (kJ/mol) -3.37183e+02 -1.36687e+01 -3.18600e+01 -1.36687e+01 -2.71047e+02 -1.69315e+01 -3.18599e+01 -1.69315e+01 -3.46211e+02 Pressure (bar) 9.86533e+01 3.27035e+00 7.65109e+00 3.27035e+00 8.21194e+01 4.10833e+00 7.65108e+00 4.10833e+00 1.01430e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.306200 2.756 20.0 NxN LJ [V&F] 0.252128 10.842 78.7 Shift-X 0.002625 0.016 0.1 Virial 0.003570 0.064 0.5 Stop-CM 0.002750 0.027 0.2 Calc-Ekin 0.002750 0.074 0.5 ----------------------------------------------------------------------------- Total 13.779 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 21 0.018 0.041 7.0 Force 1 1 21 0.044 0.102 17.3 NB X/F buffer ops. 1 1 21 0.000 0.000 0.0 Write traj. 1 1 2 0.191 0.438 74.7 Update 1 1 21 0.000 0.001 0.1 Rest 0.002 0.005 0.8 ----------------------------------------------------------------------------- Total 0.255 0.586 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.255 0.255 100.0 (ns/day) (hour/ns) Performance: 14.222 1.688 Finished mdrun on rank 0 Sun May 20 20:12:13 2018 regressiontests-2026.2/complex/argon/reference_s.tpr000066400000000000000000000120041510733302300226260ustar00rootroot00000000000000('VERSION 2019-dev-20180518-7d5382b-localqrelease}@33@33@33ARArgonSystemOtherrest%@(?@@?? }}@?ƨ@??$?X?|(@#@Ĝ@h>^5@k>h?=q@B^5?=q@ G= >?t?A?K@m@ #?{?U@dj@@?+@j?l@I>%?qhs@?wP? 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bregressiontests-2026.2/complex/argon/reference_s.warn000066400000000000000000000000001510733302300227610ustar00rootroot00000000000000regressiontests-2026.2/complex/argon/topol.top000066400000000000000000000006331510733302300215050ustar00rootroot00000000000000; Argon [ defaults ] ; nb-function combinationrule 1 2 [ atomtypes ] ; type mass charge ptype sig eps AR 1.0 0.0 A 1.0 1.0 [ moleculetype ] ; molname nrexcl Argon 1 [ atoms ] ; id at type res nr residu name at name cg nr 1 AR 1 Argon AR 1 [ system ] ; systemname Argon [ molecules ] ; molecule number Argon 125 ;Argon 2 regressiontests-2026.2/complex/butane/000077500000000000000000000000001510733302300177725ustar00rootroot00000000000000regressiontests-2026.2/complex/butane/conf.gro000066400000000000000000000540471510733302300214420ustar00rootroot00000000000000This_incredible_box_of_butane 500 1BUT C1 1 1.382 1.573 1.482 1BUT C2 2 1.281 1.559 1.596 1BUT C3 3 1.292 1.422 1.663 1BUT C4 4 1.189 1.407 1.775 2BUT C1 5 1.633 1.327 2.059 2BUT C2 6 1.555 1.430 1.978 2BUT C3 7 1.644 1.547 1.935 2BUT C4 8 1.566 1.649 1.852 3BUT C1 9 0.819 1.566 0.002 3BUT C2 10 0.944 1.496 0.056 3BUT C3 11 1.051 1.599 0.094 3BUT C4 12 1.178 1.531 0.145 4BUT C1 13 2.023 1.351 0.774 4BUT C2 14 1.874 1.317 0.766 4BUT C3 15 1.789 1.444 0.753 4BUT C4 16 1.640 1.411 0.736 5BUT C1 17 1.585 1.132 1.135 5BUT C2 18 1.623 1.275 1.098 5BUT C3 19 1.518 1.375 1.146 5BUT C4 20 1.554 1.518 1.106 6BUT C1 21 1.564 2.278 1.025 6BUT C2 22 1.638 2.150 1.064 6BUT C3 23 1.555 2.026 1.030 6BUT C4 24 1.629 1.898 1.071 7BUT C1 25 1.379 2.360 1.398 7BUT C2 26 1.456 2.233 1.434 7BUT C3 27 1.381 2.107 1.391 7BUT C4 28 1.459 1.980 1.425 8BUT C1 29 1.367 1.662 2.253 8BUT C2 30 1.398 1.805 2.207 8BUT C3 31 1.548 1.833 2.208 8BUT C4 32 1.577 1.976 2.163 9BUT C1 33 1.130 1.955 0.279 9BUT C2 34 1.280 1.928 0.271 9BUT C3 35 1.334 1.954 0.130 9BUT C4 36 1.485 1.927 0.124 10BUT C1 37 1.073 1.727 0.573 10BUT C2 38 1.178 1.693 0.679 10BUT C3 39 1.294 1.794 0.677 10BUT C4 40 1.402 1.755 0.779 11BUT C1 41 1.423 0.266 1.207 11BUT C2 42 1.417 0.300 1.058 11BUT C3 43 1.520 0.407 1.021 11BUT C4 44 1.513 0.442 0.872 12BUT C1 45 1.676 0.126 1.678 12BUT C2 46 1.618 -0.005 1.731 12BUT C3 47 1.604 -0.002 1.883 12BUT C4 48 1.545 -0.133 1.935 13BUT C1 49 1.627 2.345 2.306 13BUT C2 50 1.556 2.296 2.432 13BUT C3 51 1.613 2.365 2.556 13BUT C4 52 1.544 2.314 2.682 14BUT C1 53 1.728 2.099 0.671 14BUT C2 54 1.613 2.128 0.573 14BUT C3 55 1.485 2.167 0.646 14BUT C4 56 1.372 2.197 0.548 15BUT C1 57 1.508 0.465 0.455 15BUT C2 58 1.426 0.339 0.486 15BUT C3 59 1.419 0.246 0.364 15BUT C4 60 1.341 0.118 0.397 16BUT C1 61 1.778 0.501 1.313 16BUT C2 62 1.696 0.458 1.435 16BUT C3 63 1.730 0.544 1.557 16BUT C4 64 1.646 0.503 1.679 17BUT C1 65 1.278 0.651 1.789 17BUT C2 66 1.236 0.615 1.931 17BUT C3 67 1.275 0.726 2.030 17BUT C4 68 1.230 0.691 2.172 18BUT C1 69 1.572 0.972 2.250 18BUT C2 70 1.669 0.867 2.198 18BUT C3 71 1.621 0.726 2.233 18BUT C4 72 1.715 0.621 2.173 19BUT C1 73 1.268 0.564 0.151 19BUT C2 74 1.355 0.676 0.094 19BUT C3 75 1.389 0.778 0.203 19BUT C4 76 1.475 0.891 0.145 20BUT C1 77 1.344 0.806 1.042 20BUT C2 78 1.325 0.724 1.169 20BUT C3 79 1.410 0.778 1.285 20BUT C4 80 1.385 0.698 1.413 21BUT C1 81 1.379 1.034 1.769 21BUT C2 82 1.513 0.999 1.834 21BUT C3 83 1.590 0.897 1.750 21BUT C4 84 1.726 0.865 1.812 22BUT C1 85 1.238 1.124 2.131 22BUT C2 86 1.218 1.275 2.145 22BUT C3 87 1.070 1.312 2.138 22BUT C4 88 1.051 1.464 2.146 23BUT C1 89 1.480 1.286 0.018 23BUT C2 90 1.586 1.393 -0.012 23BUT C3 91 1.584 1.504 0.093 23BUT C4 92 1.690 1.609 0.064 24BUT C1 93 2.266 0.868 0.242 24BUT C2 94 2.234 0.902 0.388 24BUT C3 95 2.089 0.868 0.422 24BUT C4 96 2.056 0.905 0.567 25BUT C1 97 1.543 1.027 0.773 25BUT C2 98 1.598 1.012 0.631 25BUT C3 99 1.640 0.868 0.602 25BUT C4 100 1.690 0.853 0.458 26BUT C1 101 1.588 1.224 1.496 26BUT C2 102 1.670 1.300 1.601 26BUT C3 103 1.795 1.221 1.640 26BUT C4 104 1.874 1.292 1.750 27BUT C1 105 1.918 1.556 2.225 27BUT C2 106 2.049 1.568 2.147 27BUT C3 107 2.059 1.460 2.039 27BUT C4 108 2.189 1.472 1.960 28BUT C1 109 1.741 1.271 0.366 28BUT C2 110 1.884 1.218 0.379 28BUT C3 111 1.986 1.331 0.365 28BUT C4 112 2.129 1.278 0.376 29BUT C1 113 0.013 1.542 0.823 29BUT C2 114 -0.041 1.610 0.697 29BUT C3 115 -0.050 1.512 0.580 29BUT C4 116 -0.103 1.580 0.453 30BUT C1 117 1.934 1.661 1.059 30BUT C2 118 2.054 1.705 0.974 30BUT C3 119 2.031 1.844 0.915 30BUT C4 120 2.152 1.888 0.832 31BUT C1 121 1.742 1.662 1.414 31BUT C2 122 1.885 1.626 1.455 31BUT C3 123 1.909 1.661 1.602 31BUT C4 124 2.054 1.631 1.643 32BUT C1 125 1.895 1.874 1.966 32BUT C2 126 1.888 1.966 1.844 32BUT C3 127 1.743 1.991 1.801 32BUT C4 128 1.738 2.081 1.677 33BUT C1 129 1.834 2.059 0.252 33BUT C2 130 1.901 1.970 0.147 33BUT C3 131 1.853 2.009 0.007 33BUT C4 132 1.920 1.920 -0.098 34BUT C1 133 1.627 1.754 0.447 34BUT C2 134 1.767 1.692 0.436 34BUT C3 135 1.867 1.764 0.528 34BUT C4 136 2.006 1.702 0.516 35BUT C1 137 2.203 2.003 1.579 35BUT C2 138 2.080 2.048 1.499 35BUT C3 139 2.066 1.968 1.369 35BUT C4 140 1.939 2.008 1.293 36BUT C1 141 1.860 2.366 1.432 36BUT C2 142 1.870 2.420 1.289 36BUT C3 143 1.769 2.533 1.265 36BUT C4 144 1.778 2.584 1.121 37BUT C1 145 2.021 2.413 1.794 37BUT C2 146 2.048 2.315 1.909 37BUT C3 147 1.954 2.342 2.027 37BUT C4 148 1.981 2.244 2.142 38BUT C1 149 1.869 0.177 2.316 38BUT C2 150 1.810 0.307 2.371 38BUT C3 151 1.735 0.283 2.502 38BUT C4 152 1.676 0.413 2.557 39BUT C1 153 1.821 0.110 0.401 39BUT C2 154 1.737 0.045 0.511 39BUT C3 155 1.738 0.132 0.637 39BUT C4 156 1.649 0.071 0.745 40BUT C1 157 1.970 2.333 0.871 40BUT C2 158 2.038 2.245 0.977 40BUT C3 159 2.185 2.283 0.996 40BUT C4 160 2.252 2.196 1.102 41BUT C1 161 2.314 0.540 1.524 41BUT C2 162 2.172 0.486 1.537 41BUT C3 163 2.173 0.333 1.546 41BUT C4 164 2.031 0.278 1.558 42BUT C1 165 1.902 0.316 1.953 42BUT C2 166 2.017 0.417 1.954 42BUT C3 167 1.976 0.549 1.887 42BUT C4 168 2.091 0.649 1.884 43BUT C1 169 2.171 0.722 2.252 43BUT C2 170 2.060 0.772 2.345 43BUT C3 171 2.023 0.667 2.450 43BUT C4 172 1.913 0.718 2.543 44BUT C1 173 1.925 0.448 0.820 44BUT C2 174 1.862 0.503 0.692 44BUT C3 175 1.953 0.480 0.571 44BUT C4 176 1.887 0.527 0.442 45BUT C1 177 2.063 0.980 0.946 45BUT C2 178 1.917 0.955 0.983 45BUT C3 179 1.880 0.807 0.965 45BUT C4 180 1.736 0.779 1.007 46BUT C1 181 1.814 0.894 1.388 46BUT C2 182 1.966 0.880 1.386 46BUT C3 183 2.026 0.907 1.525 46BUT C4 184 2.179 0.898 1.521 47BUT C1 185 1.993 1.059 2.047 47BUT C2 186 2.101 1.033 1.942 47BUT C3 187 2.241 1.046 2.001 47BUT C4 188 2.349 1.016 1.896 48BUT C1 189 1.860 1.102 0.012 48BUT C2 190 1.954 1.206 -0.048 48BUT C3 191 2.101 1.172 -0.021 48BUT C4 192 2.195 1.275 -0.083 49BUT C1 193 2.348 1.147 0.710 49BUT C2 194 2.498 1.124 0.694 49BUT C3 195 2.566 1.100 0.829 49BUT C4 196 2.715 1.072 0.812 50BUT C1 197 1.965 1.269 1.296 50BUT C2 198 2.050 1.314 1.177 50BUT C3 199 2.193 1.261 1.186 50BUT C4 200 2.277 1.304 1.066 51BUT C1 201 2.213 1.277 1.601 51BUT C2 202 2.359 1.300 1.561 51BUT C3 203 2.442 1.344 1.682 51BUT C4 204 2.588 1.368 1.643 52BUT C1 205 2.383 1.843 0.066 52BUT C2 206 2.256 1.789 0.132 52BUT C3 207 2.204 1.665 0.059 52BUT C4 208 2.077 1.610 0.126 53BUT C1 209 0.136 1.289 2.042 53BUT C2 210 0.053 1.365 2.145 53BUT C3 211 0.083 1.515 2.138 53BUT C4 212 -0.005 1.593 2.236 54BUT C1 213 2.063 2.275 0.469 54BUT C2 214 2.136 2.154 0.528 54BUT C3 215 2.223 2.085 0.422 54BUT C4 216 2.296 1.964 0.481 55BUT C1 217 0.400 1.412 0.970 55BUT C2 218 0.351 1.340 1.096 55BUT C3 219 0.205 1.375 1.128 55BUT C4 220 0.158 1.301 1.254 56BUT C1 221 0.562 1.441 1.428 56BUT C2 222 0.434 1.519 1.458 56BUT C3 223 0.419 1.640 1.365 56BUT C4 224 0.288 1.714 1.392 57BUT C1 225 2.368 2.222 2.450 57BUT C2 226 2.219 2.221 2.484 57BUT C3 227 2.170 2.363 2.511 57BUT C4 228 2.020 2.363 2.544 58BUT C1 229 0.203 2.133 0.385 58BUT C2 230 0.205 2.004 0.303 58BUT C3 231 0.204 1.881 0.394 58BUT C4 232 0.209 1.752 0.312 59BUT C1 233 0.031 2.115 0.786 59BUT C2 234 0.029 2.256 0.726 59BUT C3 235 0.163 2.326 0.746 59BUT C4 236 0.163 2.466 0.683 60BUT C1 237 0.000 1.840 1.070 60BUT C2 238 -0.079 1.808 1.197 60BUT C3 239 -0.079 1.657 1.224 60BUT C4 240 -0.161 1.625 1.350 61BUT C1 241 0.040 0.001 1.750 61BUT C2 242 -0.071 0.032 1.651 61BUT C3 243 -0.103 -0.089 1.563 61BUT C4 244 -0.212 -0.057 1.461 62BUT C1 245 2.321 0.004 2.141 62BUT C2 246 2.251 0.139 2.157 62BUT C3 247 2.301 0.213 2.281 62BUT C4 248 2.233 0.349 2.295 63BUT C1 249 0.179 0.193 0.110 63BUT C2 250 0.052 0.125 0.161 63BUT C3 251 0.080 0.052 0.293 63BUT C4 252 -0.047 -0.014 0.347 64BUT C1 253 2.428 0.302 0.852 64BUT C2 254 2.322 0.286 0.743 64BUT C3 255 2.254 0.149 0.752 64BUT C4 256 2.146 0.134 0.645 65BUT C1 257 0.108 2.050 1.471 65BUT C2 258 0.114 2.129 1.340 65BUT C3 259 0.242 2.096 1.261 65BUT C4 260 0.247 2.175 1.130 66BUT C1 261 0.120 0.278 1.403 66BUT C2 262 0.071 0.232 1.266 66BUT C3 263 0.090 0.081 1.247 66BUT C4 264 0.042 0.035 1.109 67BUT C1 265 0.096 0.700 2.001 67BUT C2 266 0.037 0.599 1.902 67BUT C3 267 -0.003 0.470 1.973 67BUT C4 268 -0.058 0.367 1.874 68BUT C1 269 2.104 0.274 0.182 68BUT C2 270 2.194 0.315 0.299 68BUT C3 271 2.245 0.458 0.281 68BUT C4 272 2.331 0.500 0.400 69BUT C1 273 2.272 0.674 0.814 69BUT C2 274 2.379 0.739 0.726 69BUT C3 275 2.509 0.659 0.729 69BUT C4 276 2.613 0.723 0.637 70BUT C1 277 2.161 0.194 1.139 70BUT C2 278 2.097 0.332 1.152 70BUT C3 279 2.200 0.444 1.140 70BUT C4 280 2.135 0.581 1.157 71BUT C1 281 0.255 0.620 1.564 71BUT C2 282 0.253 0.769 1.526 71BUT C3 283 0.127 0.838 1.579 71BUT C4 284 0.124 0.986 1.539 72BUT C1 285 0.456 1.227 1.771 72BUT C2 286 0.391 1.096 1.815 72BUT C3 287 0.496 0.986 1.836 72BUT C4 288 0.431 0.855 1.880 73BUT C1 289 0.323 0.998 2.221 73BUT C2 290 0.218 0.994 2.333 73BUT C3 291 0.079 0.970 2.276 73BUT C4 292 -0.026 0.967 2.387 74BUT C1 293 0.128 1.096 0.312 74BUT C2 294 0.104 1.246 0.293 74BUT C3 295 0.070 1.278 0.148 74BUT C4 296 0.050 1.429 0.127 75BUT C1 297 2.428 0.940 1.171 75BUT C2 298 2.456 0.790 1.192 75BUT C3 299 2.581 0.746 1.115 75BUT C4 300 2.608 0.596 1.134 76BUT C1 301 0.791 1.406 1.812 76BUT C2 302 0.797 1.546 1.750 76BUT C3 303 0.665 1.621 1.765 76BUT C4 304 0.674 1.761 1.705 77BUT C1 305 0.003 1.743 1.688 77BUT C2 306 0.091 1.732 1.814 77BUT C3 307 0.230 1.790 1.790 77BUT C4 308 0.316 1.780 1.916 78BUT C1 309 0.580 1.081 0.057 78BUT C2 310 0.481 1.187 0.106 78BUT C3 311 0.550 1.322 0.129 78BUT C4 312 0.451 1.429 0.174 79BUT C1 313 0.481 1.255 0.523 79BUT C2 314 0.492 1.393 0.587 79BUT C3 315 0.359 1.469 0.574 79BUT C4 316 0.369 1.608 0.639 80BUT C1 317 0.772 1.604 1.149 80BUT C2 318 0.779 1.685 1.019 80BUT C3 319 0.737 1.601 0.899 80BUT C4 320 0.738 1.685 0.770 81BUT C1 321 0.739 2.234 1.082 81BUT C2 322 0.667 2.180 1.205 81BUT C3 323 0.700 2.032 1.229 81BUT C4 324 0.627 1.978 1.351 82BUT C1 325 0.489 2.109 1.707 82BUT C2 326 0.398 2.225 1.666 82BUT C3 327 0.453 2.300 1.545 82BUT C4 328 0.361 2.416 1.505 83BUT C1 329 2.249 1.935 2.165 83BUT C2 330 2.297 1.969 2.024 83BUT C3 331 2.397 2.085 2.026 83BUT C4 332 2.448 2.117 1.885 84BUT C1 333 0.598 2.003 0.417 84BUT C2 334 0.604 1.851 0.429 84BUT C3 335 0.732 1.794 0.368 84BUT C4 336 0.735 1.642 0.377 85BUT C1 337 0.369 1.790 0.987 85BUT C2 338 0.453 1.910 0.944 85BUT C3 339 0.404 1.969 0.812 85BUT C4 340 0.486 2.093 0.774 86BUT C1 341 0.686 0.101 2.017 86BUT C2 342 0.773 0.111 1.892 86BUT C3 343 0.699 0.056 1.769 86BUT C4 344 0.784 0.071 1.643 87BUT C1 345 0.217 0.210 2.180 87BUT C2 346 0.308 0.105 2.115 87BUT C3 347 0.232 -0.027 2.096 87BUT C4 348 0.322 -0.131 2.029 88BUT C1 349 0.649 2.389 2.346 88BUT C2 350 0.519 2.404 2.425 88BUT C3 351 0.434 2.277 2.411 88BUT C4 352 0.302 2.291 2.486 89BUT C1 353 0.485 2.410 0.365 89BUT C2 354 0.601 2.401 0.465 89BUT C3 355 0.556 2.446 0.605 89BUT C4 356 0.670 2.434 0.707 90BUT C1 357 0.340 0.326 0.869 90BUT C2 358 0.379 0.255 0.998 90BUT C3 359 0.413 0.108 0.971 90BUT C4 360 0.455 0.036 1.099 91BUT C1 361 0.538 0.616 1.244 91BUT C2 362 0.594 0.476 1.265 91BUT C3 363 0.505 0.394 1.358 91BUT C4 364 0.565 0.256 1.386 92BUT C1 365 0.564 0.487 1.951 92BUT C2 366 0.428 0.430 1.909 92BUT C3 367 0.443 0.346 1.782 92BUT C4 368 0.309 0.283 1.743 93BUT C1 369 0.110 0.545 2.364 93BUT C2 370 0.075 0.591 2.505 93BUT C3 371 0.196 0.657 2.572 93BUT C4 372 0.161 0.704 2.713 94BUT C1 373 0.982 0.115 0.549 94BUT C2 374 0.919 0.248 0.508 94BUT C3 375 1.023 0.343 0.448 94BUT C4 376 0.959 0.474 0.402 95BUT C1 377 0.216 0.364 0.496 95BUT C2 378 0.360 0.317 0.475 95BUT C3 379 0.426 0.389 0.358 95BUT C4 380 0.570 0.341 0.337 96BUT C1 381 0.409 0.983 1.237 96BUT C2 382 0.480 1.059 1.350 96BUT C3 383 0.614 0.994 1.384 96BUT C4 384 0.689 1.072 1.492 97BUT C1 385 0.693 1.178 2.139 97BUT C2 386 0.657 1.317 2.191 97BUT C3 387 0.510 1.350 2.164 97BUT C4 388 0.471 1.487 2.220 98BUT C1 389 0.731 0.739 0.249 98BUT C2 390 0.587 0.756 0.299 98BUT C3 391 0.578 0.870 0.401 98BUT C4 392 0.434 0.888 0.451 99BUT C1 393 0.749 1.225 1.096 99BUT C2 394 0.757 1.180 0.950 99BUT C3 395 0.647 1.080 0.916 99BUT C4 396 0.658 1.032 0.771 100BUT C1 397 0.685 0.525 0.665 100BUT C2 398 0.562 0.607 0.704 100BUT C3 399 0.567 0.649 0.851 100BUT C4 400 0.444 0.730 0.890 101BUT C1 401 1.076 1.770 1.888 101BUT C2 402 1.164 1.894 1.905 101BUT C3 403 1.248 1.920 1.780 101BUT C4 404 1.335 2.045 1.798 102BUT C1 405 0.483 1.779 0.035 102BUT C2 406 0.402 1.892 -0.030 102BUT C3 407 0.292 1.836 -0.120 102BUT C4 408 0.213 1.949 -0.187 103BUT C1 409 1.255 1.088 0.432 103BUT C2 410 1.326 1.216 0.389 103BUT C3 411 1.317 1.324 0.497 103BUT C4 412 1.388 1.452 0.453 104BUT C1 413 0.860 1.131 0.323 104BUT C2 414 0.879 1.265 0.395 104BUT C3 415 0.900 1.244 0.545 104BUT C4 416 0.918 1.377 0.617 105BUT C1 417 0.942 1.374 1.428 105BUT C2 418 1.058 1.320 1.343 105BUT C3 419 1.110 1.187 1.399 105BUT C4 420 1.227 1.135 1.316 106BUT C1 421 1.001 2.191 1.440 106BUT C2 422 1.012 2.210 1.591 106BUT C3 423 0.894 2.147 1.664 106BUT C4 424 0.903 2.172 1.815 107BUT C1 425 0.599 2.074 2.091 107BUT C2 426 0.705 1.965 2.074 107BUT C3 427 0.657 1.832 2.132 107BUT C4 428 0.765 1.724 2.119 108BUT C1 429 0.763 2.089 0.087 108BUT C2 430 0.836 1.975 0.014 108BUT C3 431 0.952 2.029 -0.070 108BUT C4 432 1.027 1.916 -0.140 109BUT C1 433 0.949 2.008 0.847 109BUT C2 434 0.886 2.074 0.725 109BUT C3 435 0.994 2.124 0.628 109BUT C4 436 0.932 2.190 0.505 110BUT C1 437 0.981 1.796 1.435 110BUT C2 438 1.087 1.772 1.328 110BUT C3 439 1.084 1.879 1.220 110BUT C4 440 1.193 1.856 1.115 111BUT C1 441 0.911 0.069 1.287 111BUT C2 442 1.025 0.169 1.302 111BUT C3 443 0.972 0.311 1.320 111BUT C4 444 1.086 0.413 1.325 112BUT C1 445 1.175 0.031 1.824 112BUT C2 446 1.210 0.104 1.694 112BUT C3 447 1.290 0.231 1.722 112BUT C4 448 1.328 0.302 1.592 113BUT C1 449 1.254 2.188 2.166 113BUT C2 450 1.213 2.333 2.190 113BUT C3 451 1.062 2.351 2.180 113BUT C4 452 1.022 2.497 2.204 114BUT C1 453 0.848 0.092 0.160 114BUT C2 454 0.995 0.057 0.134 114BUT C3 455 1.023 -0.090 0.164 114BUT C4 456 1.169 -0.126 0.135 115BUT C1 457 1.261 0.054 0.795 115BUT C2 458 1.205 -0.073 0.858 115BUT C3 459 1.194 -0.060 1.010 115BUT C4 460 1.144 -0.190 1.073 116BUT C1 461 0.676 0.681 1.623 116BUT C2 462 0.756 0.551 1.616 116BUT C3 463 0.877 0.557 1.709 116BUT C4 464 0.954 0.425 1.704 117BUT C1 465 0.920 0.456 0.013 117BUT C2 466 0.976 0.402 -0.119 117BUT C3 467 0.895 0.454 -0.238 117BUT C4 468 0.952 0.401 -0.370 118BUT C1 469 1.337 0.204 2.411 118BUT C2 470 1.371 0.301 2.298 118BUT C3 471 1.438 0.229 2.181 118BUT C4 472 1.475 0.326 2.069 119BUT C1 473 0.519 0.331 2.390 119BUT C2 474 0.535 0.477 2.433 119BUT C3 475 0.515 0.569 2.312 119BUT C4 476 0.539 0.715 2.353 120BUT C1 477 1.111 0.428 0.862 120BUT C2 478 0.969 0.419 0.917 120BUT C3 479 0.917 0.275 0.914 120BUT C4 480 0.774 0.266 0.966 121BUT C1 481 0.884 0.793 1.045 121BUT C2 482 0.945 0.853 1.172 121BUT C3 483 0.929 0.759 1.291 121BUT C4 484 0.994 0.815 1.417 122BUT C1 485 0.821 0.804 2.012 122BUT C2 486 0.924 0.908 1.968 122BUT C3 487 0.894 0.956 1.826 122BUT C4 488 0.996 1.061 1.781 123BUT C1 489 0.913 0.839 2.384 123BUT C2 490 0.956 0.984 2.408 123BUT C3 491 1.087 0.990 2.487 123BUT C4 492 1.129 1.135 2.513 124BUT C1 493 1.167 1.486 1.000 124BUT C2 494 1.112 1.352 0.952 124BUT C3 495 1.222 1.259 0.902 124BUT C4 496 1.165 1.124 0.858 125BUT C1 497 1.292 0.707 0.669 125BUT C2 498 1.171 0.747 0.585 125BUT C3 499 1.054 0.790 0.675 125BUT C4 500 0.933 0.833 0.591 2.46298 2.46298 2.46298 regressiontests-2026.2/complex/butane/grompp.mdp000066400000000000000000000246441510733302300220120ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: mark (1302) ; On host: amd2 ; At date: Wed Dec 19 13:43:17 2012 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0.0 dt = 0.001 nsteps = 20 ; For exact run continuation or redoing part of a run init_step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 1 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld-seed = 1993 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 100 emstep = 0.01 ; Max number of iterations in relax-shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 1000 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 20 nstvout = 20 nstfout = 20 ; Output frequency for energies to log file and energy file nstlog = 0 nstcalcenergy = 1 nstenergy = 1 ; Output frequency and precision for .xtc file nstxtcout = 0 xtc-precision = 1000 ; This selects the subset of atoms for the .xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; Selection of energy groups energygrps = ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) cutoff-scheme = Verlet ; nblist update frequency nstlist = 10 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-drift = 0.005 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 1 ; long-range cut-off for switched potentials rlistlong = -1 nstcalclr = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = Cut-off coulomb-modifier = Potential-shift-Verlet rcoulomb-switch = 0 rcoulomb = 1 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon_rf = 1 ; Method for doing Van der Waals vdw-type = Cut-off vdw-modifier = Potential-shift-Verlet ; cut-off lengths rvdw-switch = 0 rvdw = 1 ; Apply long range dispersion corrections for Energy and Pressure DispCorr = No ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Seperate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 0 fourier_ny = 0 fourier_nz = 0 ; EWALD/PME/PPPM parameters pme_order = 4 ewald_rtol = 1e-05 ewald_geometry = 3d epsilon_surface = 0 optimize_fft = no ; IMPLICIT SOLVENT ALGORITHM implicit_solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb_algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 1 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 2 ; Dielectric coefficient of the implicit solvent gb-epsilon-solvent = 80 ; Salt concentration in M for Generalized Born models gb_saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa-surface-tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling Tcoupl = yes nsttcouple = 10 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc-grps = BUT ; Time constant (ps) and reference temperature (K) tau_t = 0.1 ref_t = 270 ; pressure coupling Pcoupl = no Pcoupltype = Isotropic nstpcouple = -1 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 0.5 compressibility = ref_p = 1.0 ; Scaling of reference coordinates, No, All or COM refcoord-scaling = No ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = no ; Number of time points to use for specifying annealing in each group annealing-npoints = ; List of times at the annealing points for each group annealing-time = ; Temp. at each annealing point, for each group. annealing-temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen_vel = no gen_temp = 263.150000 gen_seed = 280686 ; OPTIONS FOR BONDS constraints = all-bonds ; Type of constraint algorithm constraint-algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = no ; Relative tolerance of shake shake-tol = 1e-04 ; Highest order in the expansion of the constraint coupling matrix lincs-order = 4 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 1 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp-excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype = wall-density = wall-ewald-zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant-force pull = no ; ENFORCED ROTATION ; Enforced rotation: No or Yes rotation = no ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Equal ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre-fc = 1000 disre-tau = 0 ; Output frequency for pair distances to energy file nstdisreout = 100 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 100 ; Free energy variables free-energy = no couple-moltype = couple-lambda0 = vdw-q couple-lambda1 = vdw-q couple-intramol = no init-lambda = 0 init-lambda-state = 0 delta-lambda = 0 nstdhdl = 100 fep-lambdas = mass-lambdas = coul-lambdas = vdw-lambdas = bonded-lambdas = restraint-lambdas = temperature-lambdas = calc-lambda-neighbors = 0 init-lambda-weights = dhdl-print-energy = no sc-alpha = 0 sc-power = 0 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; simulated tempering variables simulated-tempering = no simulated-tempering-scaling = geometric sim-temp-low = 300 sim-temp-high = 300 ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = E-xt = E-y = E-yt = E-z = E-zt = ; AdResS parameters adress = no ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 regressiontests-2026.2/complex/butane/reference_d.edr000066400000000000000000000170701510733302300227340ustar00rootroot00000000000000& AnglekJ/molRyckaert-Bell.kJ/molLJ (SR)kJ/mol Coulomb (SR)kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-BUTKLamb-BUT_ R?PbM @Y,W@+#ҩK6`p>?| U?]c\ =b2eh@u0p@_3k( @_3m8@tAs@( s@q<嘷$k޼\@:@ش$k޼G[K@0]!@:@@0]!p%m@v,?]c\?_ R?PbM?PbM @Sg @)V` ?eqPlVht?\,%=&eu=áA+Tg@unx@{&( xۜ*X@{@t\5M^( xۜ*M^@pWn;p$he @:z-$he P6.@0HS@:z.@0HS(4@vh8Z?\,?_ R?`bM?PbM @CCa@%I? ơ%e?vS:hr?wRBr=@Rƽx@uhX0d@C]{(i$G@C]z@t .\(i$G.\@p಍!ׁC)y%2@:D%1sDJ@0$y@:D@0$y$?PAW@v(‰?wR?_ R?htj~?PbM @ı@twɰɨ>\"t,?Μ4 %?@0/{p~_=TI+@u@6 @kTL'$ox@kTF@tqnKZ/S4]֪'$oyHS4]@@pQ0"Yɮ+'Z:<@:66 'Z:\g@/֡=@:66ɂ@/֡n_@vk *?@0/{?_ R?pbM?PbM @!<\@~{gӝ? 4Nc2Ng?om, T=-m)@u @lB 'ґ4D@lB&@t;%o TFr'ґ4 TF#@p53aq$)*&@:-K:)*&zm(`!@/&2s@:-K9:@/&2m9@v.?o?_ R?tzG{?PbM @lv@(*X{Qnm>?=@s=⚋0jq$?:;')w=Fh*@tH{@0xO'~,@0w@shPo'~,o@pb{?Uք+^R@:Ii+^R0 N@.x?@:Ii@.x?3!>@uBMp?:;'?_ R?xtj~?PbM @G(@sb`9VM{O?2Gٍ[s?ul٘O=V@tr@I'"5C-@I@sbAR'"5C-AR˒@p&LBn;'.ǖ@:\7S(.ǘ#q$@-;R@:\7S1@-;6Y@u7?ul?_ R?|1&y?PbM @BZ-0@ }3VX e7?CVn= ?ɈM}g5N={@t(iC@P8~H'EM@P8~@sTGv9ż>ћs'EMż>њ*@oo\ar08zD@:y108zuo[@,sy@:y1@,s R8V@u(?ɈM?_ R?bM?PbM @m{v;@ P%J* ?0- j?j!Q#ih2TOK?ϖmC !=%j@s zr@ VJk]'bp@ VJk@rubf[Ɲ'X'bpƝ'•@o$0vKZ=23h"@:iwVZ23gYz@+}ɑEG@:iwVZ"@+}ɑB5H%>@tb/1?ϖm?_ R?nO< ?PbM @ݼM=@ Q༘?AM0q?ЇU c 5V?TOEa=+V@sZSr@"u'$@"u@r* '@nx/L#z`h 4 a*؎@:\)04 a**ț @*A @:\(@*A "$x@t<|?TOE?_ R?zG{ ?PbM ?Dw@ ?ާU! ^?~^JD^?8CG(u=*X=@rMZ@#7@'9@#7@l@r }w_i'90w_i<@m } Zz6,*5@:Go;%6,*5-''@(EKز@:Go;D@(EK֨}X n@szꂁ?8CG?_ R?+ I ?PbM ?Ҽ<@ ty WE@^Z?"@9쪆?KyLh^"{=A :@rkKI@%Ԇ:'X=,@%Ԇ:@qT.k'X=.k@ljl#ͺjj8?d@:/8?dv)Tv@'s7@:/@'s7 *?7 @s&2Б ?KyLh?_ R?tj~ ?PbM ?b4b@ uZY@2 r.N!@ 4CKmV>FU?.Mm=ǭl@q;RA@(EHMA' .,@(EHMA.@p醚[{X ' .{X(@kn@|+{;~ @: 0;~ d:@%[h^@: @%[h]~]U2@rgo?.M?_ R?vȴ: ?PbM ?6@ 6$KZ7@ V9qAB?q4Yɶ?"R2=ɋ2_@qk@* 'l5@* @p9e`K 'l5K@j<jBR> qxjT@9$2D> qxjt~%@#XM@9$2Z@#XM}tgp@qqj) ?q4Yɶ?_ R?1&y?PbM ?EFt@ dӏ2 @ DSlow.ۏ?Z 5=_b@pgR]N@-Amm'{$j@-Am@o  z:oB`'{$j`oB@i}?D&r @ @9j@ &gA@!qY!@9ja@!qYI|wE-ܣ@pKk-6?Z ?_ R?Q?PbM ?w~v@ F %{ gV@ww\&B'ҳa`?ꌉ>x=>@o_:?1@0>_d'ma@0>_۪@mRx p='ma p=x@ha#zX B pRd@9kҎB pRU7-@PA@9k}@PA{-t&-@p7s?ꌉ>?_ R?bM?PbM ?<@ ((5`Lm&ZZ@0R9 \= n?b}Dw=Μ9Ş@mSV@1Lv'Y :0@1L @lZw` 4&0'Y :P 4&@gmShh I6 Cb[@94Cb[d~?-X@Q$@94>@Q$yx[@nU\l?b?_ R?hr Ĝ?PbM ?Coj@ yK?B\v@:!KS2$A??FGM|f,H]=%X1@lgQun@3&'DU_@3&@j7X)bp_b'DU_Pp_f@f;¬l`O -E]b@9Rz&E]G}LA@';@9Rz@'@Vx)@l`|??FGM?_ R?nO<?PbM ?^TסW@ J}8v8`v@'.Y WM(?k`m/zR[h=pBG@jV\z$@4s':g+l@4s@i `Փ':g+Փ@e U}̺F@p$@9SPoF@p${Sph@dԯ@9SP@dԯ>w-wM@jnp?k`m.?_ R?tj~?PbM ?i#@ Ȍzw^u@cF2^TEFY??)y:9*=>ze@i^p>^@6#''2F@6#!@gvޒ ^0''2F ^@c|\J{gvH3*@9prjH3*y0?t@ FI@9prj6@ FuҊZ8@i(ӯ{??)?_ R?zG{?PbM ?s@ \H ?g"@u)]_Y⪸>W)U?Նw9=_-[@g@7ὓ' pl@7@e"0e(m' pln@b_JzNtJJtCT@9PQ.̟JJtCx$rò?@t@9PQ.̟@tCtxbp@gi?Ն?regressiontests-2026.2/complex/butane/reference_d.log000066400000000000000000000477061510733302300227540ustar00rootroot00000000000000Log file opened on Sun May 20 21:30:27 2018 Host: heat10.jf.intel.com pid: 106725 rank ID: 0 number of ranks: 1 :-) GROMACS - gmx mdrun, 2019-dev-20180518-7d5382b-local (double precision) (-: GROMACS is written by: Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Aldert van Buuren Rudi van Drunen Anton Feenstra Gerrit Groenhof Aleksei Iupinov Christoph Junghans Anca Hamuraru Vincent Hindriksen Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Pieter Meulenhoff Erik Marklund Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers Peter Tieleman Teemu Virolainen Christian Wennberg Maarten Wolf and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2017, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2019-dev-20180518-7d5382b-local (double precision) Executable: /home/schulzro/gromacs2/gcc48.ref.double/bin/gmx_d Data prefix: /home/schulzro/gromacs2 (source tree) Working dir: /home/schulzro/regressiontests/complex/butane Command line: gmx_d mdrun -nb cpu -notunepme GROMACS version: 2019-dev-20180518-7d5382b-local GIT SHA1 hash: 7d5382b97d149caa408082e82f62b5918bba111a Branched from: unknown Precision: double Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE FFT library: fftpack (built-in) RDTSCP usage: disabled TNG support: enabled Hwloc support: hwloc-1.11.0 Tracing support: disabled Built on: 2018-05-21 04:29:15 Built by: schulzro@heat10.jf.intel.com [CMAKE] Build OS/arch: Linux 3.10.0-514.26.2.el7.x86_64 x86_64 Build CPU vendor: Intel Build CPU brand: Intel(R) Xeon(R) CPU E5-2699 v3 @ 2.30GHz Build CPU family: 6 Model: 63 Stepping: 2 Build CPU features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic C compiler: /usr/bin/cc GNU 4.8.5 C compiler flags: -Wundef -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wpointer-arith -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wno-unknown-pragmas -O0 -g C++ compiler: /usr/bin/c++ GNU 4.8.5 C++ compiler flags: -std=c++11 -Wundef -Wextra -Wno-missing-field-initializers -Wpointer-arith -Wmissing-declarations -Wall -Wno-unknown-pragmas -O0 -g Running on 1 node with total 36 cores, 72 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Xeon(R) CPU E5-2699 v3 @ 2.30GHz Family: 6 Model: 63 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Full, with devices Sockets, cores, and logical processors: Socket 0: [ 0 36] [ 1 37] [ 2 38] [ 3 39] [ 4 40] [ 5 41] [ 6 42] [ 7 43] [ 8 44] [ 9 45] [ 10 46] [ 11 47] [ 12 48] [ 13 49] [ 14 50] [ 15 51] [ 16 52] [ 17 53] Socket 1: [ 18 54] [ 19 55] [ 20 56] [ 21 57] [ 22 58] [ 23 59] [ 24 60] [ 25 61] [ 26 62] [ 27 63] [ 28 64] [ 29 65] [ 30 66] [ 31 67] [ 32 68] [ 33 69] [ 34 70] [ 35 71] Numa nodes: Node 0 (68618326016 bytes mem): 0 36 1 37 2 38 3 39 4 40 5 41 6 42 7 43 8 44 9 45 10 46 11 47 12 48 13 49 14 50 15 51 16 52 17 53 Node 1 (68719476736 bytes mem): 18 54 19 55 20 56 21 57 22 58 23 59 24 60 25 61 26 62 27 63 28 64 29 65 30 66 31 67 32 68 33 69 34 70 35 71 Latency: 0 1 0 1.00 2.10 1 2.10 1.00 Caches: L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L2: 262144 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L3: 47185920 bytes, linesize 64 bytes, assoc. 20, shared 36 ways PCI devices: 0000:01:00.0 Id: 8086:1521 Class: 0x0200 Numa: 0 0000:01:00.1 Id: 8086:1521 Class: 0x0200 Numa: 0 0000:00:11.4 Id: 8086:8d62 Class: 0x0106 Numa: 0 0000:06:00.0 Id: 102b:0522 Class: 0x0300 Numa: 0 0000:00:1f.2 Id: 8086:8d02 Class: 0x0106 Numa: 0 Highest SIMD level requested by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. The current CPU can measure timings more accurately than the code in gmx mdrun was configured to use. This might affect your simulation speed as accurate timings are needed for load-balancing. Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.001 nsteps = 20 init-step = 0 simulation-part = 1 comm-mode = Linear nstcomm = 1 bd-fric = 0 ld-seed = 1993 emtol = 100 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 0 nstcalcenergy = 1 nstenergy = 1 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 ns-type = Grid pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1 coulombtype = Cut-off coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1 epsilon-r = 1 epsilon-rf = 1 vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 0 fourier-ny = 0 fourier-nz = 0 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 tcoupl = Berendsen nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 0.5 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false QMconstraints = 0 QMMMscheme = 0 MMChargeScaleFactor = 1 qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Equal disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 grpopts: nrdf: 1122 ref-t: 270 tau-t: 0.1 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 100, rlist from 1 to 1.023 NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Coulomb -1e+00 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.023 nm, rlist 1.023 nm inner list: updated every 48 steps, buffer 0.001 nm, rlist 1.001 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.072 nm, rlist 1.072 nm inner list: updated every 48 steps, buffer 0.026 nm, rlist 1.026 nm Using geometric Lennard-Jones combination rule Removing pbc first time Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 375 Intra-simulation communication will occur every 1 steps. Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak Molecular dynamics with coupling to an external bath J. Chem. Phys. 81 (1984) pp. 3684-3690 -------- -------- --- Thank You --- -------- -------- There are: 500 Atoms Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) RMS relative constraint deviation after constraining: 1.44e-14 Initial temperature: 7.62355e-10 K Started mdrun on rank 0 Sun May 20 21:30:27 2018 Step Time 0 0.00000 Energies (kJ/mol) Angle Ryckaert-Bell. LJ (SR) Coulomb (SR) Potential 3.12043e+00 3.77106e+00 -3.66836e+03 0.00000e+00 -3.66146e+03 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 8.53746e-03 -3.66146e+03 -3.66146e+03 1.83034e-03 -7.03618e+02 Constr. rmsd 3.61978e-11 Step Time 20 0.02000 Writing checkpoint, step 20 at Sun May 20 21:30:27 2018 Energies (kJ/mol) Angle Ryckaert-Bell. LJ (SR) Coulomb (SR) Potential 1.11349e+00 3.58143e+00 -3.66950e+03 0.00000e+00 -3.66481e+03 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 4.36442e+00 -3.66044e+03 -3.66143e+03 9.35684e-01 -3.78242e+02 Constr. rmsd 6.15525e-11 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 21 frames Energies (kJ/mol) Angle Ryckaert-Bell. LJ (SR) Coulomb (SR) Potential 1.94845e+00 3.70400e+00 -3.66878e+03 0.00000e+00 -3.66313e+03 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 2.13618e+00 -3.66099e+03 -3.66147e+03 4.57975e-01 -5.84123e+02 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) 2.88666e+02 1.15806e+01 -1.18338e+01 1.15806e+01 2.74862e+02 -5.03638e+00 -1.18338e+01 -5.03638e+00 2.26976e+02 Pressure (bar) -6.40066e+02 -2.58229e+01 2.61573e+01 -2.58229e+01 -6.09277e+02 1.11563e+01 2.61573e+01 1.11563e+01 -5.03028e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.078196 0.704 0.8 NxN LJ [V&F] 1.923600 82.715 95.4 Shift-X 0.000500 0.003 0.0 Angles 0.005250 0.882 1.0 RB-Dihedrals 0.002625 0.648 0.7 Virial 0.011445 0.206 0.2 Stop-CM 0.011000 0.110 0.1 Calc-Ekin 0.011000 0.297 0.3 Lincs 0.008625 0.517 0.6 Lincs-Mat 0.069000 0.276 0.3 Constraint-V 0.016500 0.132 0.2 Constraint-Vir 0.007875 0.189 0.2 ----------------------------------------------------------------------------- Total 86.679 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 1 0.005 0.012 1.2 Force 1 1 21 0.247 0.568 53.4 NB X/F buffer ops. 1 1 41 0.000 0.001 0.1 Write traj. 1 1 2 0.201 0.462 43.4 Update 1 1 21 0.001 0.001 0.1 Constraints 1 1 21 0.005 0.012 1.1 Rest 0.003 0.007 0.7 ----------------------------------------------------------------------------- Total 0.463 1.063 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.463 0.463 100.0 (ns/day) (hour/ns) Performance: 3.918 6.126 Finished mdrun on rank 0 Sun May 20 21:30:28 2018 regressiontests-2026.2/complex/butane/reference_d.tpr000066400000000000000000000652741510733302300230000ustar00rootroot00000000000000('VERSION 2019-dev-20180518-7d5382b-localqrelease@.۵@.۵@.۵ CH2CH3butaneBUTC1C2C3C4This_incredible_box_of_butaneSystemOtherrest%%%% >@(??-ש>kQ ?gkHE->ߋ]%?gkHE->ߋ]%?͉?P@[@|33333@[@|33333@"t@(O;dZ*=p =zC\@:=p =?~Q@"t@(O;dZ*=p =zC\@:=p =?~Q?Õ$/?Õ$/@.R@.R@, @, @, @, @.R@.R   }  ?1&?+ I^?E?~"?l?7KƧ?1&y?n?S?$/?nP?ffffff? ěT?;dZ@xF?Gz?Gz?S?M?n?\(?Vu?bM?o?5?|h?Vu?`bM?5?|h?-V?1&y?`A7?$/?bM?+ ?~"?\(@/v?-V?ěS?lC?nO?nP?vȴ9?vȴ?tj?=p =?tj~?O;dZ?\(\?1&?(\)?+?ffffff?hr ?I^5?}??Vt?/w?I^5?}?-V?$/@9XbM?ffffff?5?|h@333333?$/?Gz@5?|h?zG{?bM?^5?|?"`A?bM@Gz?^5?|?KƧ@/w?l?tj@"`B?A7Kƨ?XbM?zG??;dZ?O;d@$/?^5?|?Gz@-?ěS?S@lD?;dZ?-V@M?zG?GzH?"`B?zG{?+ ?XbM?XbM?C$? =p?\(?E?vȴ9X?+ I^?o?Vt?+ ?+ J?^5?|?9XbN?9XbN?lD?nO;?zG?hr!?ěS?$/?O;dZ?1&y?333333?hr!?QR? 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We would recommend the V-rescale thermostat. regressiontests-2026.2/complex/butane/reference_s.edr000066400000000000000000000115441510733302300227530ustar00rootroot00000000000000& AnglekJ/molRyckaert-Bell.kJ/molLJ (SR)kJ/mol Coulomb (SR)kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-BUTKLamb-BUTЕR?PbM @Gk@qXHeEdp< =odMdM: .4Cb@\9@fCi9LC >$Aήf7TAs'UAήAs'H@~C+^: ?ЕR?PbM?PbM @E@qJeEd=SC,d#dJ<5+f0X4C4@E׬@C7'EبC@}>.YA.8(AUAAUCs<5+f?ЕR?`bM?PbM @B@q)eFd2>*dd<<.̑4֞5CzA@;"@dC?d;"C>>9dQA)9c 7A|2AA|2B%C><?ЕR?htj~?PbM @<@peFLd>tdd7=R,4EtC@OB @R7CB0jC\dd;=!+4teC@EH2@EmCLdH2cC;?AIk?M4MAu(AHAuԕC<=!?ЕR?tzG{?PbM @-a@pseG3dߵ? dd==(4C@4@Cq욂44Cj8{APgAʶP܆1qAeqA_AeC=?ЕR?xtj~?PbM @$7@pxeGd?9dd@>'b&4C@i7#@CĽl<7#lC6 &A!.\AdA!AdC>'b?ЕR?|1&y?PbM @@oXeHrd?n4ddD>LFL$nh4HCk`@F8@}C0ywFPCkT3:xAܛ,JAYAܛAY Cj$>LFL?ЕR?bM?PbM @O>@oAeI'd?Wdd?>| @c4Ј\C3A;0lACt&I;/t&Cwv/>KAd]K4(AcxAcJAc hC>|?ЕR?nO< ?PbM @8@n`eId??d!dH>n4C=A?>lA?pCD_>t_CtF,GN,eA,?$AV}AAV~"dCB>?ЕR?zG{ ?PbM ?+c@n5eJd ?HKd!dH> 4жCA>WArCh5B>W4CmZ'4Aң ,AVAV;}CQ>?ЕR?+ I ?PbM ?Zy@meKd@2ddީ?\J+4:SCzA8CpA8'C/"CCg#ŨA TA)3A bA)3\XC?\?ЕR?tj~ ?PbM ? @lӸeM dt@Id d?,54CA;I;A;HcC(;h(.C`Z=AwfA8'AA8C~?,?ЕR?vȴ: ?PbM ?@keNUd@Zdd?;* q4' C¦ASFM@=ASF@C@=XzCV]+~Ap~IAAAC(?;*?ЕR?1&y?PbM ?-3@k eOe@j$ydd?H^4hCAw(3tAw(Cw0Lw,3w.CMƘJ A AFlAAGl9C}?H^?ЕR?Q?PbM ?0@j7eQe@wdd?Te4mCzA6AðCm+6b@6lbHCD 9%&A%@yA+@Ci?Te?ЕR?bM?PbM ?Z@iG eR`e@ddd?^$e4kCpA|A8ZA|tCaZ@*8Z@,XC;flWAʫl@B!Aʫ@DuwCx]O?^$?ЕR?hr Ĝ?PbM ?z@hM(eSe @dd?e⿝4l{Ca0A:;ACS :;D 8C2~p#*LvA̱*Lp#@zA̱!@C\9?e?ЕR?nO<?PbM ?z@gKeU2e @:ldd?k\4CW8ZA=A CG}=p|C'u&(8)A8)t@dA׫@øECY5?k\?ЕR?tj~?PbM ?G@fCeVe @dd?n4LCL8A@b <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 21 frames Energies (kJ/mol) Angle Ryckaert-Bell. LJ (SR) Coulomb (SR) Potential 1.94847e+00 3.70397e+00 -3.66878e+03 0.00000e+00 -3.66313e+03 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 2.13625e+00 -3.66099e+03 -3.66147e+03 4.57990e-01 -5.84158e+02 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) 2.88691e+02 1.15532e+01 -1.18289e+01 1.15532e+01 2.74823e+02 -5.02747e+00 -1.18289e+01 -5.02747e+00 2.27038e+02 Pressure (bar) -6.40119e+02 -2.57620e+01 2.61462e+01 -2.57620e+01 -6.09189e+02 1.11364e+01 2.61462e+01 1.11364e+01 -5.03166e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.078196 0.704 0.8 NxN LJ [V&F] 1.923600 82.715 95.4 Shift-X 0.000500 0.003 0.0 Angles 0.005250 0.882 1.0 RB-Dihedrals 0.002625 0.648 0.7 Virial 0.011445 0.206 0.2 Stop-CM 0.011000 0.110 0.1 Calc-Ekin 0.011000 0.297 0.3 Lincs 0.008625 0.517 0.6 Lincs-Mat 0.069000 0.276 0.3 Constraint-V 0.016500 0.132 0.2 Constraint-Vir 0.007875 0.189 0.2 ----------------------------------------------------------------------------- Total 86.679 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 1 0.006 0.013 1.4 Force 1 1 21 0.244 0.560 59.6 NB X/F buffer ops. 1 1 41 0.000 0.001 0.1 Write traj. 1 1 2 0.150 0.345 36.7 Update 1 1 21 0.001 0.001 0.2 Constraints 1 1 21 0.005 0.012 1.3 Rest 0.003 0.007 0.8 ----------------------------------------------------------------------------- Total 0.409 0.940 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.409 0.409 100.0 (ns/day) (hour/ns) Performance: 4.432 5.415 Finished mdrun on rank 0 Sun May 20 20:12:15 2018 regressiontests-2026.2/complex/butane/reference_s.tpr000066400000000000000000000345241510733302300230110ustar00rootroot00000000000000('VERSION 2019-dev-20180518-7d5382b-localqrelease@w@w@w CH2CH3butaneBUTC1C2C3C4This_incredible_box_of_butaneSystemOtherrest%%%% >@(?<n7\<;\7^<;\7^< 82BCBCAv`AB~QC AAv`AB~QC A>>Ap\Ap\A`nA`nA`nA`nAp\Ap\   }  ?`?X?-??ǍP?I?`B??/?1'??33?%?#@ƨ? =? =?/?n???r?o?V?Q?r;o?q?|=e`B?+?̬=?ȴ?>z@x??F$?;?u?D???@Ĝ???? ?ȴ>??>?{?=?X?V?!?ȴ?ش9?-???-O?t??Gl?$>1'?~?`B>?l?\>bN?!?>M?_;d?և+>%?ȴ? ?ݑh?O߻o?%?1'??A@{@?+@@?v@\)@#?š@@+?/@V?+ƨ?v@1'?!?{@ !?%`B?@ ? 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B"AA[:An@AJ5qbB/FA#Bw=Q%nAc?`@簔>@yA Ab@<@A,o^A<^@BLd)Yl,@zAA.wAǼAVALc%iA]B"f62оABUYN4_T=RB6AX;jD\A+|`eBIB2ȩ,BݑZnB^BȢ„@tBx^fBHp+,@9BmǺBcB>|ACM%6Aqy?XNABA:B X@c8m3Q$8B9h~BAq='n0AdA%?0PẢ>i/M(B ߄ى2!:opAB2S@?m<Bߚ:MKn2BM!3Bn@ߐB;P=WglofS@7@A"y0%ɿNPB5t†PB'MB$v}B$I@fAABPH?oDqH*?tc\?/A]sA[z 9@5N-B)akQT‚8_$A!XvBB߬Š̤B B@@YhB'A%A+r@@N8A!tAA; I\dAH8ADŽ@Jo%8àA.4DAZB# MUIAB B `@GAbr 9,5A1 ̇?Ju~AKAZ BS6A.3|8p)CA/AfYY?~`BBL9>$BYhAAô"A&x7V[8ABrh;TAFABhou@] %@BDk*<®|AoAȿS:z*A8AH7AT@Ӗ:AzBZ*B/"{&AmA;xAU^AAA@ /AAB(\m68B@&SO`A'VB-qaB.*x"1x B AT.[WAЯB6AG@vx'?^pA"BqBPA7np8By4PAqJQ_{OB.qBdHB8.qA*A;W&@6A^kJB [_TZGBMA(ALk֎XA` 5ZaAнB{4A2Y40>wB*NAAC^AѪBik:kу-5AY AWIAC47AHd'Bbs12?>lAä]]AQB CA@1L2`0Bv\A"T@tXy@2Az:AmAAd.A}s8BX?k07:- @Y@7DAL-NA(Y@BS)u1BC}BR2BAD |MABs9A9A7'…AK2D5 QA0NBYB`(6C@PA$Is(A@AAV҆`At (A6;B7BBg04ŽFK]@jBAt @tBP@_B#ݵ`aT2{nAEB?|ZA3@A W2Ytl'Ave?T.>GZ{A@hBL1AMMQ@7t[}A$ADBi_>+Pt3„@`ABR+/D _Bb=?tATAAB`LVwA B >;R`aA1@hk@l3gB 5AsA:܌AAN78w4 B6ãA5A,$L!&C%p@A%7iAd:?zs;!AxfABjLaYE@2>UB )HAregressiontests-2026.2/complex/butane/reference_s.warn000066400000000000000000000003551510733302300231460ustar00rootroot00000000000000WARNING 1 [file grompp.mdp]: The Berendsen thermostat does not generate the correct kinetic energy distribution, and should not be used for new production simulations (in our opinion). We would recommend the V-rescale thermostat. regressiontests-2026.2/complex/butane/topol.top000066400000000000000000000026031510733302300216540ustar00rootroot00000000000000; ; User beckers (20078) ; Tue Jan 4 11:14:03 1994 ; System ; #define _FF_GROMACS #define _FF_GROMACS1 [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 1 no 1.0 1.0 [ atomtypes ] ;name mass charge ptype c6 c12 CH2 14.02700 0.000 A 0.90975E-02 0.35333E-04 CH3 15.03500 0.000 A 0.88765E-02 0.26150E-04 [ moleculetype ] ; name nrexcl butane 3 [ atoms ] ; nr type resnr residu atom cgnr charge mass 1 CH3 1 BUT C1 1 2 CH2 1 BUT C2 2 3 CH2 1 BUT C3 3 4 CH3 1 BUT C4 4 [ bonds ] ; ai aj funct c0 c1 1 2 1 1.530000e-01 3.347000e+05 2 3 1 1.530000e-01 3.347000e+05 3 4 1 1.530000e-01 3.347000e+05 [ angles ] ; ai aj ak funct c0 c1 1 2 3 1 1.110000e+02 4.602000e+02 4 3 2 1 1.110000e+02 4.602000e+02 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 1 2 3 4 3 9.2789 12.156 -13.12 -3.0597 26.24 -31.495 [ system ] ; The name of the system to be simulated This_incredible_box_of_butane [ molecules ] ; Molname Number Butane 125 regressiontests-2026.2/complex/cbt/000077500000000000000000000000001510733302300172645ustar00rootroot00000000000000regressiontests-2026.2/complex/cbt/README000066400000000000000000000001411510733302300201400ustar00rootroot00000000000000This test is made for combined bending-torsion potential. It checks the mdrun for this potential regressiontests-2026.2/complex/cbt/conf.gro000077500000000000000000000051021510733302300207230ustar00rootroot00000000000000PEG polymers (37 monomers) in solution 37 1PEG OH 1 10.513 2.556 9.933 -0.2000 -0.1791 -0.0804 1PEG O1 2 10.522 2.538 9.612 0.0596 -0.0798 0.1576 1PEG O1 3 10.596 2.758 9.375 0.2785 0.0224 0.2320 1PEG O1 4 10.864 2.960 9.287 0.1778 0.2240 0.1025 1PEG O1 5 10.905 3.220 9.459 0.2808 0.0852 -0.1165 1PEG O1 6 11.186 3.370 9.516 0.1153 -0.1548 0.1492 1PEG O1 7 11.423 3.186 9.652 0.2373 -0.1092 -0.0923 1PEG O1 8 11.425 3.275 9.975 -0.1352 0.0046 0.0548 1PEG O1 9 11.633 3.229 10.221 -0.1314 0.2239 0.2751 1PEG O1 10 11.959 3.192 10.247 -0.0049 0.1744 0.0100 1PEG O1 11 12.169 2.941 10.239 -0.1411 0.0554 0.1278 1PEG O1 12 12.207 2.690 10.027 -0.1072 -0.0860 0.1763 1PEG O1 13 12.069 2.402 10.099 -0.4906 -0.0051 -0.1175 1PEG O1 14 12.171 2.166 10.318 -0.2642 -0.1503 -0.0055 1PEG O1 15 12.435 1.962 10.288 0.2333 0.0273 0.2206 1PEG O1 16 12.525 1.731 10.056 -0.2380 0.1589 0.2184 1PEG O1 17 12.352 1.685 9.780 -0.1675 -0.1817 -0.0453 1PEG O1 18 12.075 1.511 9.718 -0.0830 -0.0827 0.1350 1PEG O1 19 11.977 1.233 9.557 0.1087 -0.1338 -0.0650 1PEG O1 20 12.153 0.987 9.406 0.2453 0.0103 -0.0058 1PEG O1 21 12.334 1.038 9.144 -0.1713 -0.0805 -0.1352 1PEG O1 22 12.300 0.986 8.837 -0.2504 0.1697 0.0171 1PEG O1 23 12.202 0.714 8.714 -0.1445 0.0702 0.2985 1PEG O1 24 12.250 0.461 8.897 -0.0341 0.2172 -0.0803 1PEG O1 25 12.466 0.207 8.922 0.0940 -0.1316 0.0735 1PEG O1 26 12.799 0.172 8.884 0.1436 0.0699 0.1950 1PEG O1 27 13.039 0.307 8.688 0.1274 0.0311 0.2280 1PEG O1 28 13.207 0.169 8.444 -0.0645 -0.2323 0.0924 1PEG O1 29 13.274 0.301 8.147 -0.0180 0.0248 -0.1754 1PEG O1 30 13.067 0.442 7.934 -0.1526 -0.0758 0.0770 1PEG O1 31 12.742 0.496 7.895 0.1684 -0.0391 -0.1218 1PEG O1 32 12.571 0.756 7.957 0.2360 0.0547 0.1953 1PEG O1 33 12.739 1.040 7.969 -0.2361 0.0231 -0.3176 1PEG O1 34 13.081 1.061 7.875 0.4314 -0.0860 -0.1171 1PEG O1 35 13.066 1.206 7.596 -0.1834 -0.1579 -0.0421 1PEG O1 36 12.871 1.314 7.393 0.2378 0.1685 0.2278 1PEG OH 37 12.550 1.231 7.397 0.1173 -0.1912 -0.0671 12.05092 12.05092 12.05092 regressiontests-2026.2/complex/cbt/grompp.mdp000066400000000000000000000252401510733302300212750ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: mark (1302) ; On host: amd2 ; At date: Wed Feb 26 15:11:24 2014 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0.0 dt = 0.040 nsteps = 10 ; For exact run continuation or redoing part of a run init-step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 5 ; group(s) for center of mass motion removal comm-grps = PEG ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld-seed = 1997 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 10 emstep = 0.01 ; Max number of iterations in relax-shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 1000 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 5 nstvout = 5 nstfout = 5 ; Output frequency for energies to log file and energy file nstlog = 5 nstcalcenergy = 5 nstenergy = 5 ; Output frequency and precision for .xtc file nstxout-compressed = 0 compressed-x-precision = 100 ; This selects the subset of atoms for the compressed ; trajectory file. You can select multiple groups. By ; default, all atoms will be written. compressed-x-grps = ; Selection of energy groups energygrps = PEG ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups) cutoff-scheme = verlet ; nblist update frequency nstlist = 5 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-tolerance = 0.005 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 1.2 ; long-range cut-off for switched potentials rlistlong = -1 nstcalclr = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = cut-off coulomb-modifier = Potential-shift-Verlet rcoulomb_switch = 0.0 rcoulomb = 1.2 ; Relative dielectric constant for the medium and the reaction field epsilon_r = 15 epsilon-rf = 0 ; Method for doing Van der Waals vdw_type = Shift vdw-modifier = Potential-shift-Verlet ; cut-off lengths rvdw_switch = 0.9 rvdw = 1.2 ; Apply long range dispersion corrections for Energy and Pressure DispCorr = No ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Separate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier-nx = 0 fourier-ny = 0 fourier-nz = 0 ; EWALD/PME/PPPM parameters pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 optimize-fft = no ; IMPLICIT SOLVENT ALGORITHM implicit-solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb-algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 1 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 1 ; Dielectric coefficient of the implicit solvent gb-epsilon-solvent = 80 ; Salt concentration in M for Generalized Born models gb-saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa-surface-tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling tcoupl = Berendsen nsttcouple = 5 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc-grps = PEG ; Time constant (ps) and reference temperature (K) tau_t = 1.0 ref_t = 300 ; pressure coupling Pcoupl = no Pcoupltype = isotropic nstpcouple = 5 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 1.0 compressibility = 5e-6 ref_p = 1.0 ; Scaling of reference coordinates, No, All or COM refcoord-scaling = No ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = ; Number of time points to use for specifying annealing in each group annealing-npoints = ; List of times at the annealing points for each group annealing-time = ; Temp. at each annealing point, for each group. annealing-temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen_vel = no gen_temp = 105 gen_seed = 473529 ; OPTIONS FOR BONDS constraints = none ; Type of constraint algorithm constraint_algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = no ; Relative tolerance of shake shake-tol = 0.0001 ; Highest order in the expansion of the constraint coupling matrix lincs_order = 4 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 1 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs_warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp-excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype = wall-density = wall-ewald-zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant-force pull = no ; ENFORCED ROTATION ; Enforced rotation: No or Yes rotation = no ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Conservative ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre-fc = 1000 disre-tau = 0 ; Output frequency for pair distances to energy file nstdisreout = 100 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 100 ; Free energy variables free-energy = no couple-moltype = couple-lambda0 = vdw-q couple-lambda1 = vdw-q couple-intramol = no init-lambda = -1 init-lambda-state = -1 delta-lambda = 0 nstdhdl = 50 fep-lambdas = mass-lambdas = coul-lambdas = vdw-lambdas = bonded-lambdas = restraint-lambdas = temperature-lambdas = calc-lambda-neighbors = 1 init-lambda-weights = dhdl-print-energy = no sc-alpha = 0 sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; simulated tempering variables simulated-tempering = no simulated-tempering-scaling = geometric sim-temp-low = 300 sim-temp-high = 300 ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = E-xt = E-y = E-yt = E-z = E-zt = ; Ion/water position swapping for computational electrophysiology setups ; Swap positions along direction: no, X, Y, Z swapcoords = no ; AdResS parameters adress = no ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 regressiontests-2026.2/complex/cbt/martini_v2.0.itp000077500000000000000000001310701510733302300222170ustar00rootroot00000000000000; MARTINI FORCEFIELD V2.0 ; ; SJ MARRINK, 01-07-2007 ; last update: 22-02-2011 ; ; please cite: ; ; S.J. Marrink, H.J. Risselada, S. Yefimov, D.P. Tieleman, A.H. de Vries. ; The MARTINI forcefield: coarse grained model for biomolecular simulations. ; JPC-B, 111:7812-7824, 2007. ; ; and (if using lipid topologies): ; ; S.J. Marrink, A.H. de Vries, A.E. Mark. ; Coarse grained model for semi-quantitative lipid simulations. ; JPC-B, 108:750-760, 2004. [ defaults ] 1 1 [ atomtypes ] ; Currently eighteen particle types are defined, divided into four main categories ; (P, polar; N, intermediate; C, apolar; Q, charged) ; each of which has a number of sublevels (0,a,d, or ad) ; subtype 0 has no hydrogen bond forming capacities, ; subtype d has some hydrogen donor capacities, ; subtype a some hydrogen acceptor capacities, ; and subtype da has both donor and acceptor capacities ; or (1,2,3,4,5) where subtype 5 is more polar than 1. ; Two main classes of particles are furthermore distinguished, namely ; STANDARD particles which are mapped using a 4:1 mapping scheme, and ; RING particles which are used for ring compounds mapped 2-3:1. ; A special BIG particle type is defined in addition to prevent freezing of CG water. ; For reasons of computational efficiency, all particle masses are set to 72 amu. ; For realistic dynamics, especially of ring systems, the particle masses should be adapted. ; This might require a reduction of the integration timestep, however. ; name mass charge ptype c6 c12 ; STANDARD types, 4:1 mapping ; polar type P5 72.0 0.000 A 0.0 0.0 P4 72.0 0.000 A 0.0 0.0 P3 72.0 0.000 A 0.0 0.0 P2 72.0 0.000 A 0.0 0.0 P1 72.0 0.000 A 0.0 0.0 ; intermediate polar Nda 72.0 0.000 A 0.0 0.0 Nd 72.0 0.000 A 0.0 0.0 Na 72.0 0.000 A 0.0 0.0 N0 72.0 0.000 A 0.0 0.0 ; apolar C5 72.0 0.000 A 0.0 0.0 C4 72.0 0.000 A 0.0 0.0 C3 72.0 0.000 A 0.0 0.0 C2 72.0 0.000 A 0.0 0.0 C1 72.0 0.000 A 0.0 0.0 ; charged Qda 72.0 0.000 A 0.0 0.0 Qd 72.0 0.000 A 0.0 0.0 Qa 72.0 0.000 A 0.0 0.0 Q0 72.0 0.000 A 0.0 0.0 ; RING types, 2-3:1 mapping SP5 72.0 0.000 A 0.0 0.0 SP4 72.0 0.000 A 0.0 0.0 SP3 72.0 0.000 A 0.0 0.0 SP2 72.0 0.000 A 0.0 0.0 SP1 72.0 0.000 A 0.0 0.0 SNda 72.0 0.000 A 0.0 0.0 SNd 72.0 0.000 A 0.0 0.0 SNa 72.0 0.000 A 0.0 0.0 SN0 72.0 0.000 A 0.0 0.0 SC5 72.0 0.000 A 0.0 0.0 SC4 72.0 0.000 A 0.0 0.0 SC3 72.0 0.000 A 0.0 0.0 SC2 72.0 0.000 A 0.0 0.0 SC1 72.0 0.000 A 0.0 0.0 SQda 72.0 0.000 A 0.0 0.0 SQd 72.0 0.000 A 0.0 0.0 SQa 72.0 0.000 A 0.0 0.0 SQ0 72.0 0.000 A 0.0 0.0 ; BIG particle type (to prevent freezing of water) BP4 72.0 0.000 A 0.0 0.0 [ nonbond_params ] ; levels of LJ interaction: ; O - supra attractive: (eps=5.6, s=0.47) ; I - attractive: (eps=5.0, s=0.47) ; II - almost attractive: (eps=4.5, s=0.47) ; III - semi attractive: (eps=4.0, s=0.47) ; IV - intermediate: (eps=3.5, s=0.47) ; V - almost intermediate: (eps=3.1, s=0.47) ; VI - semi repulsive: (eps=2.7, s=0.47) ; VII - almost repulsive: (eps=2.3, s=0.47) ; VIII - repulsive: (eps=2.0, s=0.47) ; IX - super repulsive: (eps=2.0, s=0.62) ; ; RINGS: for ring-ring interactions eps is reduced to 75%, sigma=0.43. ; i j funda c6 c12 ; self terms P5 P5 1 0.24145E-00 0.26027E-02 ; supra attractive SP5 SP5 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 P4 P4 1 0.21558E-00 0.23238E-02 ; attractive BP4 BP4 1 0.21558E-00 0.23238E-02 ; attractive SP4 SP4 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 P3 P3 1 0.21558E-00 0.23238E-02 ; attractive SP3 SP3 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 P2 P2 1 0.19402E-00 0.20914E-02 ; almost attractive SP2 SP2 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 P1 P1 1 0.19402E-00 0.20914E-02 ; almost attractive SP1 SP1 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 Nda Nda 1 0.19402E-00 0.20914E-02 ; almost attractive SNda SNda 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 Nd Nd 1 0.17246E-00 0.18590E-02 ; semi attractive SNd SNd 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 Na Na 1 0.17246E-00 0.18590E-02 ; semi attractive SNa SNa 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 N0 N0 1 0.15091E-00 0.16267E-02 ; intermediate SN0 SN0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 C5 C5 1 0.15091E-00 0.16267E-02 ; intermediate SC5 SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 C4 C4 1 0.15091E-00 0.16267E-02 ; intermediate SC4 SC4 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 C3 C3 1 0.15091E-00 0.16267E-02 ; intermediate SC3 SC3 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 C2 C2 1 0.15091E-00 0.16267E-02 ; intermediate SC2 SC2 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 C1 C1 1 0.15091E-00 0.16267E-02 ; intermediate SC1 SC1 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 Qda Qda 1 0.24145E-00 0.26027E-02 ; supra attractive SQda SQda 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 Qd Qd 1 0.21558E-00 0.23238E-02 ; attractive SQd SQd 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 Qa Qa 1 0.21558E-00 0.23238E-02 ; attractive SQa SQa 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 Q0 Q0 1 0.15091E-00 0.16267E-02 ; intermediate SQ0 SQ0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 ; cross terms P5 SP5 1 0.24145E-00 0.26027E-02 ; supra attractive P5 P4 1 0.24145E-00 0.26027E-02 ; supra attractive P5 BP4 1 0.24145E-00 0.26027E-02 ; supra attractive P5 SP4 1 0.24145E-00 0.26027E-02 ; supra attractive P5 P3 1 0.24145E-00 0.26027E-02 ; supra attractive P5 SP3 1 0.24145E-00 0.26027E-02 ; supra attractive P5 P2 1 0.24145E-00 0.26027E-02 ; supra attractive P5 SP2 1 0.24145E-00 0.26027E-02 ; supra attractive P5 P1 1 0.24145E-00 0.26027E-02 ; supra attractive P5 SP1 1 0.24145E-00 0.26027E-02 ; supra attractive P5 Nda 1 0.21558E-00 0.23238E-02 ; attractive P5 SNda 1 0.21558E-00 0.23238E-02 ; attractive P5 Nd 1 0.21558E-00 0.23238E-02 ; attractive P5 SNd 1 0.21558E-00 0.23238E-02 ; attractive P5 Na 1 0.21558E-00 0.23238E-02 ; attractive P5 SNa 1 0.21558E-00 0.23238E-02 ; attractive P5 N0 1 0.15091E-00 0.16267E-02 ; intermediate P5 SN0 1 0.15091E-00 0.16267E-02 ; intermediate P5 C5 1 0.13366E-00 0.14408E-02 ; almost intermediate P5 SC5 1 0.13366E-00 0.14408E-02 ; almost intermediate P5 C4 1 0.11642E-00 0.12549E-02 ; semi repulsive P5 SC4 1 0.11642E-00 0.12549E-02 ; semi repulsive P5 C3 1 0.11642E-00 0.12549E-02 ; semi repulsive P5 SC3 1 0.11642E-00 0.12549E-02 ; semi repulsive P5 C2 1 0.99167E-01 0.10690E-02 ; almost repulsive P5 SC2 1 0.99167E-01 0.10690E-02 ; almost repulsive P5 C1 1 0.86233E-01 0.92953E-03 ; repulsive P5 SC1 1 0.86233E-01 0.92953E-03 ; repulsive P5 Qda 1 0.24145E-00 0.26027E-02 ; supra attractive P5 SQda 1 0.24145E-00 0.26027E-02 ; supra attractive P5 Qd 1 0.24145E-00 0.26027E-02 ; supra attractive P5 SQd 1 0.24145E-00 0.26027E-02 ; supra attractive P5 Qa 1 0.24145E-00 0.26027E-02 ; supra attractive P5 SQa 1 0.24145E-00 0.26027E-02 ; supra attractive P5 Q0 1 0.21558E-00 0.23238E-02 ; attractive P5 SQ0 1 0.21558E-00 0.23238E-02 ; attractive SP5 P4 1 0.24145E-00 0.26027E-02 ; supra attractive SP5 BP4 1 0.24145E-00 0.26027E-02 ; supra attractive SP5 SP4 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 SP5 P3 1 0.24145E-00 0.26027E-02 ; supra attractive SP5 SP3 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 SP5 P2 1 0.24145E-00 0.26027E-02 ; supra attractive SP5 SP2 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 SP5 P1 1 0.24145E-00 0.26027E-02 ; supra attractive SP5 SP1 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 SP5 Nda 1 0.21558E-00 0.23238E-02 ; attractive SP5 SNda 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 SP5 Nd 1 0.21558E-00 0.23238E-02 ; attractive SP5 SNd 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 SP5 Na 1 0.21558E-00 0.23238E-02 ; attractive SP5 SNa 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 SP5 N0 1 0.15091E-00 0.16267E-02 ; intermediate SP5 SN0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SP5 C5 1 0.13366E-00 0.14408E-02 ; almost intermediate SP5 SC5 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 SP5 C4 1 0.11642E-00 0.12549E-02 ; semi repulsive SP5 SC4 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 SP5 C3 1 0.11642E-00 0.12549E-02 ; semi repulsive SP5 SC3 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 SP5 C2 1 0.99167E-01 0.10690E-02 ; almost repulsive SP5 SC2 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43 SP5 C1 1 0.86233E-01 0.92953E-03 ; repulsive SP5 SC1 1 0.37928E-01 0.23976E-03 ; 75repulsive, s=0.43 SP5 Qda 1 0.24145E-00 0.26027E-02 ; supra attractive SP5 SQda 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 SP5 Qd 1 0.24145E-00 0.26027E-02 ; supra attractive SP5 SQd 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 SP5 Qa 1 0.24145E-00 0.26027E-02 ; supra attractive SP5 SQa 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 SP5 Q0 1 0.21558E-00 0.23238E-02 ; attractive SP5 SQ0 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 P4 BP4 1 0.76824E-00 0.26348E-01 ; supra attractive, s=0.57 P4 SP4 1 0.21558E-00 0.23238E-02 ; attractive P4 P3 1 0.21558E-00 0.23238E-02 ; attractive P4 SP3 1 0.21558E-00 0.23238E-02 ; attractive P4 P2 1 0.19402E-00 0.20914E-02 ; almost attractive P4 SP2 1 0.19402E-00 0.20914E-02 ; almost attractive P4 P1 1 0.19402E-00 0.20914E-02 ; almost attractive P4 SP1 1 0.19402E-00 0.20914E-02 ; almost attractive P4 Nda 1 0.17246E-00 0.18590E-02 ; semi attractive P4 SNda 1 0.17246E-00 0.18590E-02 ; semi attractive P4 Nd 1 0.17246E-00 0.18590E-02 ; semi attractive P4 SNd 1 0.17246E-00 0.18590E-02 ; semi attractive P4 Na 1 0.17246E-00 0.18590E-02 ; semi attractive P4 SNa 1 0.17246E-00 0.18590E-02 ; semi attractive P4 N0 1 0.15091E-00 0.16267E-02 ; intermediate P4 SN0 1 0.15091E-00 0.16267E-02 ; intermediate P4 C5 1 0.13366E-00 0.14408E-02 ; almost intermediate P4 SC5 1 0.13366E-00 0.14408E-02 ; almost intermediate P4 C4 1 0.11642E-00 0.12549E-02 ; semi repulsive P4 SC4 1 0.11642E-00 0.12549E-02 ; semi repulsive P4 C3 1 0.11642E-00 0.12549E-02 ; semi repulsive P4 SC3 1 0.11642E-00 0.12549E-02 ; semi repulsive P4 C2 1 0.99167E-01 0.10690E-02 ; almost repulsive P4 SC2 1 0.99167E-01 0.10690E-02 ; almost repulsive P4 C1 1 0.86233E-01 0.92953E-03 ; repulsive P4 SC1 1 0.86233E-01 0.92953E-03 ; repulsive P4 Qda 1 0.24145E-00 0.26027E-02 ; supra attractive P4 SQda 1 0.24145E-00 0.26027E-02 ; supra attractive P4 Qd 1 0.24145E-00 0.26027E-02 ; supra attractive P4 SQd 1 0.24145E-00 0.26027E-02 ; supra attractive P4 Qa 1 0.24145E-00 0.26027E-02 ; supra attractive P4 SQa 1 0.24145E-00 0.26027E-02 ; supra attractive P4 Q0 1 0.24145E-00 0.26027E-02 ; supra attractive P4 SQ0 1 0.24145E-00 0.26027E-02 ; supra attractive BP4 SP4 1 0.21558E-00 0.23238E-02 ; attractive BP4 P3 1 0.21558E-00 0.23238E-02 ; attractive BP4 SP3 1 0.21558E-00 0.23238E-02 ; attractive BP4 P2 1 0.19402E-00 0.20914E-02 ; almost attractive BP4 SP2 1 0.19402E-00 0.20914E-02 ; almost attractive BP4 P1 1 0.19402E-00 0.20914E-02 ; almost attractive BP4 SP1 1 0.19402E-00 0.20914E-02 ; almost attractive BP4 Nda 1 0.17246E-00 0.18590E-02 ; semi attractive BP4 SNda 1 0.17246E-00 0.18590E-02 ; semi attractive BP4 Nd 1 0.17246E-00 0.18590E-02 ; semi attractive BP4 SNd 1 0.17246E-00 0.18590E-02 ; semi attractive BP4 Na 1 0.17246E-00 0.18590E-02 ; semi attractive BP4 SNa 1 0.17246E-00 0.18590E-02 ; semi attractive BP4 N0 1 0.15091E-00 0.16267E-02 ; intermediate BP4 SN0 1 0.15091E-00 0.16267E-02 ; intermediate BP4 C5 1 0.13366E-00 0.14408E-02 ; almost intermediate BP4 SC5 1 0.13366E-00 0.14408E-02 ; almost intermediate BP4 C4 1 0.11642E-00 0.12549E-02 ; semi repulsive BP4 SC4 1 0.11642E-00 0.12549E-02 ; semi repulsive BP4 C3 1 0.11642E-00 0.12549E-02 ; semi repulsive BP4 SC3 1 0.11642E-00 0.12549E-02 ; semi repulsive BP4 C2 1 0.99167E-01 0.10690E-02 ; almost repulsive BP4 SC2 1 0.99167E-01 0.10690E-02 ; almost repulsive BP4 C1 1 0.86233E-01 0.92953E-03 ; repulsive BP4 SC1 1 0.86233E-01 0.92953E-03 ; repulsive BP4 Qda 1 0.24145E-00 0.26027E-02 ; supra attractive BP4 SQda 1 0.24145E-00 0.26027E-02 ; supra attractive BP4 Qd 1 0.24145E-00 0.26027E-02 ; supra attractive BP4 SQd 1 0.24145E-00 0.26027E-02 ; supra attractive BP4 Qa 1 0.24145E-00 0.26027E-02 ; supra attractive BP4 SQa 1 0.24145E-00 0.26027E-02 ; supra attractive BP4 Q0 1 0.24145E-00 0.26027E-02 ; supra attractive BP4 SQ0 1 0.24145E-00 0.26027E-02 ; supra attractive SP4 P3 1 0.21558E-00 0.23238E-02 ; attractive SP4 SP3 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 SP4 P2 1 0.19402E-00 0.20914E-02 ; almost attractive SP4 SP2 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 SP4 P1 1 0.19402E-00 0.20914E-02 ; almost attractive SP4 SP1 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 SP4 Nda 1 0.17246E-00 0.18590E-02 ; semi attractive SP4 SNda 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 SP4 Nd 1 0.17246E-00 0.18590E-02 ; semi attractive SP4 SNd 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 SP4 Na 1 0.17246E-00 0.18590E-02 ; semi attractive SP4 SNa 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 SP4 N0 1 0.15091E-00 0.16267E-02 ; intermediate SP4 SN0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SP4 C5 1 0.13366E-00 0.14408E-02 ; almost intermediate SP4 SC5 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 SP4 C4 1 0.11642E-00 0.12549E-02 ; semi repulsive SP4 SC4 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 SP4 C3 1 0.11642E-00 0.12549E-02 ; semi repulsive SP4 SC3 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 SP4 C2 1 0.99167E-01 0.10690E-02 ; almost repulsive SP4 SC2 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43 SP4 C1 1 0.86233E-01 0.92953E-03 ; repulsive SP4 SC1 1 0.37928E-01 0.23976E-03 ; 75repulsive, s=0.43 SP4 Qda 1 0.24145E-00 0.26027E-02 ; supra attractive SP4 SQda 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 SP4 Qd 1 0.24145E-00 0.26027E-02 ; supra attractive SP4 SQd 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 SP4 Qa 1 0.24145E-00 0.26027E-02 ; supra attractive SP4 SQa 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 SP4 Q0 1 0.24145E-00 0.26027E-02 ; supra attractive SP4 SQ0 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 P3 SP3 1 0.21558E-00 0.23238E-02 ; attractive P3 P2 1 0.19402E-00 0.20914E-02 ; almost attractive P3 SP2 1 0.19402E-00 0.20914E-02 ; almost attractive P3 P1 1 0.19402E-00 0.20914E-02 ; almost attractive P3 SP1 1 0.19402E-00 0.20914E-02 ; almost attractive P3 Nda 1 0.19402E-00 0.20914E-02 ; almost attractive P3 SNda 1 0.19402E-00 0.20914E-02 ; almost attractive P3 Nd 1 0.19402E-00 0.20914E-02 ; almost attractive P3 SNd 1 0.19402E-00 0.20914E-02 ; almost attractive P3 Na 1 0.19402E-00 0.20914E-02 ; almost attractive P3 SNa 1 0.19402E-00 0.20914E-02 ; almost attractive P3 N0 1 0.15091E-00 0.16267E-02 ; intermediate P3 SN0 1 0.15091E-00 0.16267E-02 ; intermediate P3 C5 1 0.15091E-00 0.16267E-02 ; intermediate P3 SC5 1 0.15091E-00 0.16267E-02 ; intermediate P3 C4 1 0.13366E-00 0.14408E-02 ; almost intermediate P3 SC4 1 0.13366E-00 0.14408E-02 ; almost intermediate P3 C3 1 0.13366E-00 0.14408E-02 ; almost intermediate P3 SC3 1 0.13366E-00 0.14408E-02 ; almost intermediate P3 C2 1 0.11642E-00 0.12549E-02 ; semi repulsive P3 SC2 1 0.11642E-00 0.12549E-02 ; semi repulsive P3 C1 1 0.99167E-01 0.10690E-02 ; almost repulsive P3 SC1 1 0.99167E-01 0.10690E-02 ; almost repulsive P3 Qda 1 0.24145E-00 0.26027E-02 ; supra attractive P3 SQda 1 0.24145E-00 0.26027E-02 ; supra attractive P3 Qd 1 0.24145E-00 0.26027E-02 ; supra attractive P3 SQd 1 0.24145E-00 0.26027E-02 ; supra attractive P3 Qa 1 0.24145E-00 0.26027E-02 ; supra attractive P3 SQa 1 0.24145E-00 0.26027E-02 ; supra attractive P3 Q0 1 0.21558E-00 0.23238E-02 ; attractive P3 SQ0 1 0.21558E-00 0.23238E-02 ; attractive SP3 P2 1 0.19402E-00 0.20914E-02 ; almost attractive SP3 SP2 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 SP3 P1 1 0.19402E-00 0.20914E-02 ; almost attractive SP3 SP1 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 SP3 Nda 1 0.19402E-00 0.20914E-02 ; almost attractive SP3 SNda 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 SP3 Nd 1 0.19402E-00 0.20914E-02 ; almost attractive SP3 SNd 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 SP3 Na 1 0.19402E-00 0.20914E-02 ; almost attractive SP3 SNa 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 SP3 N0 1 0.15091E-00 0.16267E-02 ; intermediate SP3 SN0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SP3 C5 1 0.15091E-00 0.16267E-02 ; intermediate SP3 SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SP3 C4 1 0.13366E-00 0.14408E-02 ; almost intermediate SP3 SC4 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 SP3 C3 1 0.13366E-00 0.14408E-02 ; almost intermediate SP3 SC3 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 SP3 C2 1 0.11642E-00 0.12549E-02 ; semi repulsive SP3 SC2 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 SP3 C1 1 0.99167E-01 0.10690E-02 ; almost repulsive SP3 SC1 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43 SP3 Qda 1 0.24145E-00 0.26027E-02 ; supra attractive SP3 SQda 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 SP3 Qd 1 0.24145E-00 0.26027E-02 ; supra attractive SP3 SQd 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 SP3 Qa 1 0.24145E-00 0.26027E-02 ; supra attractive SP3 SQa 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 SP3 Q0 1 0.21558E-00 0.23238E-02 ; attractive SP3 SQ0 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 P2 SP2 1 0.19402E-00 0.20914E-02 ; almost attractive P2 P1 1 0.19402E-00 0.20914E-02 ; almost attractive P2 SP1 1 0.19402E-00 0.20914E-02 ; almost attractive P2 Nda 1 0.19402E-00 0.20914E-02 ; almost attractive P2 SNda 1 0.19402E-00 0.20914E-02 ; almost attractive P2 Nd 1 0.19402E-00 0.20914E-02 ; almost attractive P2 SNd 1 0.19402E-00 0.20914E-02 ; almost attractive P2 Na 1 0.19402E-00 0.20914E-02 ; almost attractive P2 SNa 1 0.19402E-00 0.20914E-02 ; almost attractive P2 N0 1 0.17246E-00 0.18590E-02 ; semi attractive P2 SN0 1 0.17246E-00 0.18590E-02 ; semi attractive P2 C5 1 0.15091E-00 0.16267E-02 ; intermediate P2 SC5 1 0.15091E-00 0.16267E-02 ; intermediate P2 C4 1 0.15091E-00 0.16267E-02 ; intermediate P2 SC4 1 0.15091E-00 0.16267E-02 ; intermediate P2 C3 1 0.13366E-00 0.14408E-02 ; almost intermediate P2 SC3 1 0.13366E-00 0.14408E-02 ; almost intermediate P2 C2 1 0.11642E-00 0.12549E-02 ; semi repulsive P2 SC2 1 0.11642E-00 0.12549E-02 ; semi repulsive P2 C1 1 0.99167E-01 0.10690E-02 ; almost repulsive P2 SC1 1 0.99167E-01 0.10690E-02 ; almost repulsive P2 Qda 1 0.21558E-00 0.23238E-02 ; attractive P2 SQda 1 0.21558E-00 0.23238E-02 ; attractive P2 Qd 1 0.21558E-00 0.23238E-02 ; attractive P2 SQd 1 0.21558E-00 0.23238E-02 ; attractive P2 Qa 1 0.21558E-00 0.23238E-02 ; attractive P2 SQa 1 0.21558E-00 0.23238E-02 ; attractive P2 Q0 1 0.19402E-00 0.20914E-02 ; almost attractive P2 SQ0 1 0.19402E-00 0.20914E-02 ; almost attractive SP2 P1 1 0.19402E-00 0.20914E-02 ; almost attractive SP2 SP1 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 SP2 Nda 1 0.19402E-00 0.20914E-02 ; almost attractive SP2 SNda 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 SP2 Nd 1 0.19402E-00 0.20914E-02 ; almost attractive SP2 SNd 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 SP2 Na 1 0.19402E-00 0.20914E-02 ; almost attractive SP2 SNa 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 SP2 N0 1 0.17246E-00 0.18590E-02 ; semi attractive SP2 SN0 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 SP2 C5 1 0.15091E-00 0.16267E-02 ; intermediate SP2 SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SP2 C4 1 0.15091E-00 0.16267E-02 ; intermediate SP2 SC4 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SP2 C3 1 0.13366E-00 0.14408E-02 ; almost intermediate SP2 SC3 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 SP2 C2 1 0.11642E-00 0.12549E-02 ; semi repulsive SP2 SC2 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 SP2 C1 1 0.99167E-01 0.10690E-02 ; almost repulsive SP2 SC1 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43 SP2 Qda 1 0.21558E-00 0.23238E-02 ; attractive SP2 SQda 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 SP2 Qd 1 0.21558E-00 0.23238E-02 ; attractive SP2 SQd 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 SP2 Qa 1 0.21558E-00 0.23238E-02 ; attractive SP2 SQa 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 SP2 Q0 1 0.19402E-00 0.20914E-02 ; almost attractive SP2 SQ0 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 P1 SP1 1 0.19402E-00 0.20914E-02 ; almost attractive P1 Nda 1 0.19402E-00 0.20914E-02 ; almost attractive P1 SNda 1 0.19402E-00 0.20914E-02 ; almost attractive P1 Nd 1 0.19402E-00 0.20914E-02 ; almost attractive P1 SNd 1 0.19402E-00 0.20914E-02 ; almost attractive P1 Na 1 0.19402E-00 0.20914E-02 ; almost attractive P1 SNa 1 0.19402E-00 0.20914E-02 ; almost attractive P1 N0 1 0.17246E-00 0.18590E-02 ; semi attractive P1 SN0 1 0.17246E-00 0.18590E-02 ; semi attractive P1 C5 1 0.15091E-00 0.16267E-02 ; intermediate P1 SC5 1 0.15091E-00 0.16267E-02 ; intermediate P1 C4 1 0.15091E-00 0.16267E-02 ; intermediate P1 SC4 1 0.15091E-00 0.16267E-02 ; intermediate P1 C3 1 0.15091E-00 0.16267E-02 ; intermediate P1 SC3 1 0.15091E-00 0.16267E-02 ; intermediate P1 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate P1 SC2 1 0.13366E-00 0.14408E-02 ; almost intermediate P1 C1 1 0.11642E-00 0.12549E-02 ; semi repulsive P1 SC1 1 0.11642E-00 0.12549E-02 ; semi repulsive P1 Qda 1 0.21558E-00 0.23238E-02 ; attractive P1 SQda 1 0.21558E-00 0.23238E-02 ; attractive P1 Qd 1 0.21558E-00 0.23238E-02 ; attractive P1 SQd 1 0.21558E-00 0.23238E-02 ; attractive P1 Qa 1 0.21558E-00 0.23238E-02 ; attractive P1 SQa 1 0.21558E-00 0.23238E-02 ; attractive P1 Q0 1 0.17246E-00 0.18590E-02 ; semi attractive P1 SQ0 1 0.17246E-00 0.18590E-02 ; semi attractive SP1 Nda 1 0.19402E-00 0.20914E-02 ; almost attractive SP1 SNda 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 SP1 Nd 1 0.19402E-00 0.20914E-02 ; almost attractive SP1 SNd 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 SP1 Na 1 0.19402E-00 0.20914E-02 ; almost attractive SP1 SNa 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 SP1 N0 1 0.17246E-00 0.18590E-02 ; semi attractive SP1 SN0 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 SP1 C5 1 0.15091E-00 0.16267E-02 ; intermediate SP1 SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SP1 C4 1 0.15091E-00 0.16267E-02 ; intermediate SP1 SC4 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SP1 C3 1 0.15091E-00 0.16267E-02 ; intermediate SP1 SC3 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SP1 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate SP1 SC2 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 SP1 C1 1 0.11642E-00 0.12549E-02 ; semi repulsive SP1 SC1 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 SP1 Qda 1 0.21558E-00 0.23238E-02 ; attractive SP1 SQda 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 SP1 Qd 1 0.21558E-00 0.23238E-02 ; attractive SP1 SQd 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 SP1 Qa 1 0.21558E-00 0.23238E-02 ; attractive SP1 SQa 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 SP1 Q0 1 0.17246E-00 0.18590E-02 ; semi attractive SP1 SQ0 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 Nda SNda 1 0.19402E-00 0.20914E-02 ; almost attractive Nda Nd 1 0.19402E-00 0.20914E-02 ; almost attractive Nda SNd 1 0.19402E-00 0.20914E-02 ; almost attractive Nda Na 1 0.19402E-00 0.20914E-02 ; almost attractive Nda SNa 1 0.19402E-00 0.20914E-02 ; almost attractive Nda N0 1 0.15091E-00 0.16267E-02 ; intermediate Nda SN0 1 0.15091E-00 0.16267E-02 ; intermediate Nda C5 1 0.15091E-00 0.16267E-02 ; intermediate Nda SC5 1 0.15091E-00 0.16267E-02 ; intermediate Nda C4 1 0.13366E-00 0.14408E-02 ; almost intermediate Nda SC4 1 0.13366E-00 0.14408E-02 ; almost intermediate Nda C3 1 0.11642E-00 0.12549E-02 ; semi repulsive Nda SC3 1 0.11642E-00 0.12549E-02 ; semi repulsive Nda C2 1 0.11642E-00 0.12549E-02 ; semi repulsive Nda SC2 1 0.11642E-00 0.12549E-02 ; semi repulsive Nda C1 1 0.11642E-00 0.12549E-02 ; semi repulsive Nda SC1 1 0.11642E-00 0.12549E-02 ; semi repulsive Nda Qda 1 0.21558E-00 0.23238E-02 ; attractive Nda SQda 1 0.21558E-00 0.23238E-02 ; attractive Nda Qd 1 0.21558E-00 0.23238E-02 ; attractive Nda SQd 1 0.21558E-00 0.23238E-02 ; attractive Nda Qa 1 0.21558E-00 0.23238E-02 ; attractive Nda SQa 1 0.21558E-00 0.23238E-02 ; attractive Nda Q0 1 0.17246E-00 0.18590E-02 ; semi attractive Nda SQ0 1 0.17246E-00 0.18590E-02 ; semi attractive SNda Nd 1 0.19402E-00 0.20914E-02 ; almost attractive SNda SNd 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 SNda Na 1 0.19402E-00 0.20914E-02 ; almost attractive SNda SNa 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 SNda N0 1 0.15091E-00 0.16267E-02 ; intermediate SNda SN0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SNda C5 1 0.15091E-00 0.16267E-02 ; intermediate SNda SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SNda C4 1 0.13366E-00 0.14408E-02 ; almost intermediate SNda SC4 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 SNda C3 1 0.11642E-00 0.12549E-02 ; semi repulsive SNda SC3 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 SNda C2 1 0.11642E-00 0.12549E-02 ; semi repulsive SNda SC2 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 SNda C1 1 0.11642E-00 0.12549E-02 ; semi repulsive SNda SC1 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 SNda Qda 1 0.21558E-00 0.23238E-02 ; attractive SNda SQda 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 SNda Qd 1 0.21558E-00 0.23238E-02 ; attractive SNda SQd 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 SNda Qa 1 0.21558E-00 0.23238E-02 ; attractive SNda SQa 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 SNda Q0 1 0.17246E-00 0.18590E-02 ; semi attractive SNda SQ0 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 Nd SNd 1 0.17246E-00 0.18590E-02 ; semi attractive Nd Na 1 0.19402E-00 0.20914E-02 ; almost attractive Nd SNa 1 0.19402E-00 0.20914E-02 ; almost attractive Nd N0 1 0.15091E-00 0.16267E-02 ; intermediate Nd SN0 1 0.15091E-00 0.16267E-02 ; intermediate Nd C5 1 0.15091E-00 0.16267E-02 ; intermediate Nd SC5 1 0.15091E-00 0.16267E-02 ; intermediate Nd C4 1 0.13366E-00 0.14408E-02 ; almost intermediate Nd SC4 1 0.13366E-00 0.14408E-02 ; almost intermediate Nd C3 1 0.11642E-00 0.12549E-02 ; semi repulsive Nd SC3 1 0.11642E-00 0.12549E-02 ; semi repulsive Nd C2 1 0.11642E-00 0.12549E-02 ; semi repulsive Nd SC2 1 0.11642E-00 0.12549E-02 ; semi repulsive Nd C1 1 0.11642E-00 0.12549E-02 ; semi repulsive Nd SC1 1 0.11642E-00 0.12549E-02 ; semi repulsive Nd Qda 1 0.21558E-00 0.23238E-02 ; attractive Nd SQda 1 0.21558E-00 0.23238E-02 ; attractive Nd Qd 1 0.17246E-00 0.18590E-02 ; semi attractive Nd SQd 1 0.17246E-00 0.18590E-02 ; semi attractive Nd Qa 1 0.21558E-00 0.23238E-02 ; attractive Nd SQa 1 0.21558E-00 0.23238E-02 ; attractive Nd Q0 1 0.17246E-00 0.18590E-02 ; semi attractive Nd SQ0 1 0.17246E-00 0.18590E-02 ; semi attractive SNd Na 1 0.19402E-00 0.20914E-02 ; almost attractive SNd SNa 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 SNd N0 1 0.15091E-00 0.16267E-02 ; intermediate SNd SN0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SNd C5 1 0.15091E-00 0.16267E-02 ; intermediate SNd SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SNd C4 1 0.13366E-00 0.14408E-02 ; almost intermediate SNd SC4 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 SNd C3 1 0.11642E-00 0.12549E-02 ; semi repulsive SNd SC3 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 SNd C2 1 0.11642E-00 0.12549E-02 ; semi repulsive SNd SC2 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 SNd C1 1 0.11642E-00 0.12549E-02 ; semi repulsive SNd SC1 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 SNd Qda 1 0.21558E-00 0.23238E-02 ; attractive SNd SQda 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 SNd Qd 1 0.17246E-00 0.18590E-02 ; semi attractive SNd SQd 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 SNd Qa 1 0.21558E-00 0.23238E-02 ; attractive SNd SQa 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 SNd Q0 1 0.17246E-00 0.18590E-02 ; semi attractive SNd SQ0 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 Na SNa 1 0.17246E-00 0.18590E-02 ; semi attractive Na N0 1 0.15091E-00 0.16267E-02 ; intermediate Na SN0 1 0.15091E-00 0.16267E-02 ; intermediate Na C5 1 0.15091E-00 0.16267E-02 ; intermediate Na SC5 1 0.15091E-00 0.16267E-02 ; intermediate Na C4 1 0.13366E-00 0.14408E-02 ; almost intermediate Na SC4 1 0.13366E-00 0.14408E-02 ; almost intermediate Na C3 1 0.11642E-00 0.12549E-02 ; semi repulsive Na SC3 1 0.11642E-00 0.12549E-02 ; semi repulsive Na C2 1 0.11642E-00 0.12549E-02 ; semi repulsive Na SC2 1 0.11642E-00 0.12549E-02 ; semi repulsive Na C1 1 0.11642E-00 0.12549E-02 ; semi repulsive Na SC1 1 0.11642E-00 0.12549E-02 ; semi repulsive Na Qda 1 0.21558E-00 0.23238E-02 ; attractive Na SQda 1 0.21558E-00 0.23238E-02 ; attractive Na Qd 1 0.21558E-00 0.23238E-02 ; attractive Na SQd 1 0.21558E-00 0.23238E-02 ; attractive Na Qa 1 0.17246E-00 0.18590E-02 ; semi attractive Na SQa 1 0.17246E-00 0.18590E-02 ; semi attractive Na Q0 1 0.17246E-00 0.18590E-02 ; semi attractive Na SQ0 1 0.17246E-00 0.18590E-02 ; semi attractive SNa N0 1 0.15091E-00 0.16267E-02 ; intermediate SNa SN0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SNa C5 1 0.15091E-00 0.16267E-02 ; intermediate SNa SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SNa C4 1 0.13366E-00 0.14408E-02 ; almost intermediate SNa SC4 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 SNa C3 1 0.11642E-00 0.12549E-02 ; semi repulsive SNa SC3 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 SNa C2 1 0.11642E-00 0.12549E-02 ; semi repulsive SNa SC2 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 SNa C1 1 0.11642E-00 0.12549E-02 ; semi repulsive SNa SC1 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 SNa Qda 1 0.21558E-00 0.23238E-02 ; attractive SNa SQda 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 SNa Qd 1 0.21558E-00 0.23238E-02 ; attractive SNa SQd 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 SNa Qa 1 0.17246E-00 0.18590E-02 ; semi attractive SNa SQa 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 SNa Q0 1 0.17246E-00 0.18590E-02 ; semi attractive SNa SQ0 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 N0 SN0 1 0.15091E-00 0.16267E-02 ; intermediate N0 C5 1 0.15091E-00 0.16267E-02 ; intermediate N0 SC5 1 0.15091E-00 0.16267E-02 ; intermediate N0 C4 1 0.15091E-00 0.16267E-02 ; intermediate N0 SC4 1 0.15091E-00 0.16267E-02 ; intermediate N0 C3 1 0.15091E-00 0.16267E-02 ; intermediate N0 SC3 1 0.15091E-00 0.16267E-02 ; intermediate N0 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate N0 SC2 1 0.13366E-00 0.14408E-02 ; almost intermediate N0 C1 1 0.11642E-00 0.12549E-02 ; semi repulsive N0 SC1 1 0.11642E-00 0.12549E-02 ; semi repulsive N0 Qda 1 0.15091E-00 0.16267E-02 ; intermediate N0 SQda 1 0.15091E-00 0.16267E-02 ; intermediate N0 Qd 1 0.15091E-00 0.16267E-02 ; intermediate N0 SQd 1 0.15091E-00 0.16267E-02 ; intermediate N0 Qa 1 0.15091E-00 0.16267E-02 ; intermediate N0 SQa 1 0.15091E-00 0.16267E-02 ; intermediate N0 Q0 1 0.15091E-00 0.16267E-02 ; intermediate N0 SQ0 1 0.15091E-00 0.16267E-02 ; intermediate SN0 C5 1 0.15091E-00 0.16267E-02 ; intermediate SN0 SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SN0 C4 1 0.15091E-00 0.16267E-02 ; intermediate SN0 SC4 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SN0 C3 1 0.15091E-00 0.16267E-02 ; intermediate SN0 SC3 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SN0 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate SN0 SC2 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 SN0 C1 1 0.11642E-00 0.12549E-02 ; semi repulsive SN0 SC1 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 SN0 Qda 1 0.15091E-00 0.16267E-02 ; intermediate SN0 SQda 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SN0 Qd 1 0.15091E-00 0.16267E-02 ; intermediate SN0 SQd 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SN0 Qa 1 0.15091E-00 0.16267E-02 ; intermediate SN0 SQa 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SN0 Q0 1 0.15091E-00 0.16267E-02 ; intermediate SN0 SQ0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 C5 SC5 1 0.15091E-00 0.16267E-02 ; intermediate C5 C4 1 0.15091E-00 0.16267E-02 ; intermediate C5 SC4 1 0.15091E-00 0.16267E-02 ; intermediate C5 C3 1 0.15091E-00 0.16267E-02 ; intermediate C5 SC3 1 0.15091E-00 0.16267E-02 ; intermediate C5 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate C5 SC2 1 0.13366E-00 0.14408E-02 ; almost intermediate C5 C1 1 0.13366E-00 0.14408E-02 ; almost intermediate C5 SC1 1 0.13366E-00 0.14408E-02 ; almost intermediate C5 Qda 1 0.13366E-00 0.14408E-02 ; almost intermediate C5 SQda 1 0.13366E-00 0.14408E-02 ; almost intermediate C5 Qd 1 0.13366E-00 0.14408E-02 ; almost intermediate C5 SQd 1 0.13366E-00 0.14408E-02 ; almost intermediate C5 Qa 1 0.13366E-00 0.14408E-02 ; almost intermediate C5 SQa 1 0.13366E-00 0.14408E-02 ; almost intermediate C5 Q0 1 0.13366E-00 0.14408E-02 ; almost intermediate C5 SQ0 1 0.13366E-00 0.14408E-02 ; almost intermediate SC5 C4 1 0.15091E-00 0.16267E-02 ; intermediate SC5 SC4 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SC5 C3 1 0.15091E-00 0.16267E-02 ; intermediate SC5 SC3 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SC5 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate SC5 SC2 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 SC5 C1 1 0.13366E-00 0.14408E-02 ; almost intermediate SC5 SC1 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 SC5 Qda 1 0.13366E-00 0.14408E-02 ; almost intermediate SC5 SQda 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 SC5 Qd 1 0.13366E-00 0.14408E-02 ; almost intermediate SC5 SQd 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 SC5 Qa 1 0.13366E-00 0.14408E-02 ; almost intermediate SC5 SQa 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 SC5 Q0 1 0.13366E-00 0.14408E-02 ; almost intermediate SC5 SQ0 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 C4 SC4 1 0.15091E-00 0.16267E-02 ; intermediate C4 C3 1 0.15091E-00 0.16267E-02 ; intermediate C4 SC3 1 0.15091E-00 0.16267E-02 ; intermediate C4 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate C4 SC2 1 0.13366E-00 0.14408E-02 ; almost intermediate C4 C1 1 0.13366E-00 0.14408E-02 ; almost intermediate C4 SC1 1 0.13366E-00 0.14408E-02 ; almost intermediate C4 Qda 1 0.11642E-00 0.12549E-02 ; semi repulsive C4 SQda 1 0.11642E-00 0.12549E-02 ; semi repulsive C4 Qd 1 0.11642E-00 0.12549E-02 ; semi repulsive C4 SQd 1 0.11642E-00 0.12549E-02 ; semi repulsive C4 Qa 1 0.11642E-00 0.12549E-02 ; semi repulsive C4 SQa 1 0.11642E-00 0.12549E-02 ; semi repulsive C4 Q0 1 0.11642E-00 0.12549E-02 ; semi repulsive C4 SQ0 1 0.11642E-00 0.12549E-02 ; semi repulsive SC4 C3 1 0.15091E-00 0.16267E-02 ; intermediate SC4 SC3 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SC4 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate SC4 SC2 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 SC4 C1 1 0.13366E-00 0.14408E-02 ; almost intermediate SC4 SC1 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 SC4 Qda 1 0.11642E-00 0.12549E-02 ; semi repulsive SC4 SQda 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 SC4 Qd 1 0.11642E-00 0.12549E-02 ; semi repulsive SC4 SQd 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 SC4 Qa 1 0.11642E-00 0.12549E-02 ; semi repulsive SC4 SQa 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 SC4 Q0 1 0.11642E-00 0.12549E-02 ; semi repulsive SC4 SQ0 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 C3 SC3 1 0.15091E-00 0.16267E-02 ; intermediate C3 C2 1 0.15091E-00 0.16267E-02 ; intermediate C3 SC2 1 0.15091E-00 0.16267E-02 ; intermediate C3 C1 1 0.15091E-00 0.16267E-02 ; intermediate C3 SC1 1 0.15091E-00 0.16267E-02 ; intermediate C3 Qda 1 0.99167E-01 0.10690E-02 ; almost repulsive C3 SQda 1 0.99167E-01 0.10690E-02 ; almost repulsive C3 Qd 1 0.99167E-01 0.10690E-02 ; almost repulsive C3 SQd 1 0.99167E-01 0.10690E-02 ; almost repulsive C3 Qa 1 0.99167E-01 0.10690E-02 ; almost repulsive C3 SQa 1 0.99167E-01 0.10690E-02 ; almost repulsive C3 Q0 1 0.99167E-01 0.10690E-02 ; almost repulsive C3 SQ0 1 0.99167E-01 0.10690E-02 ; almost repulsive SC3 C2 1 0.15091E-00 0.16267E-02 ; intermediate SC3 SC2 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SC3 C1 1 0.15091E-00 0.16267E-02 ; intermediate SC3 SC1 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SC3 Qda 1 0.99167E-01 0.10690E-02 ; almost repulsive SC3 SQda 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43 SC3 Qd 1 0.99167E-01 0.10690E-02 ; almost repulsive SC3 SQd 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43 SC3 Qa 1 0.99167E-01 0.10690E-02 ; almost repulsive SC3 SQa 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43 SC3 Q0 1 0.99167E-01 0.10690E-02 ; almost repulsive SC3 SQ0 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43 C2 SC2 1 0.15091E-00 0.16267E-02 ; intermediate C2 C1 1 0.15091E-00 0.16267E-02 ; intermediate C2 SC1 1 0.15091E-00 0.16267E-02 ; intermediate C2 Qda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 C2 SQda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 C2 Qd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 C2 SQd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 C2 Qa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 C2 SQa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 C2 Q0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 C2 SQ0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 SC2 C1 1 0.15091E-00 0.16267E-02 ; intermediate SC2 SC1 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 SC2 Qda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 SC2 SQda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 SC2 Qd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 SC2 SQd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 SC2 Qa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 SC2 SQa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 SC2 Q0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 SC2 SQ0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 C1 SC1 1 0.15091E-00 0.16267E-02 ; intermediate C1 Qda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 C1 SQda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 C1 Qd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 C1 SQd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 C1 Qa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 C1 SQa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 C1 Q0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 C1 SQ0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 SC1 Qda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 SC1 SQda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 SC1 Qd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 SC1 SQd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 SC1 Qa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 SC1 SQa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 SC1 Q0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 SC1 SQ0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 Qda SQda 1 0.24145E-00 0.26027E-02 ; supra attractive Qda Qd 1 0.24145E-00 0.26027E-02 ; supra attractive Qda SQd 1 0.24145E-00 0.26027E-02 ; supra attractive Qda Qa 1 0.24145E-00 0.26027E-02 ; supra attractive Qda SQa 1 0.24145E-00 0.26027E-02 ; supra attractive Qda Q0 1 0.19402E-00 0.20914E-02 ; almost attractive Qda SQ0 1 0.19402E-00 0.20914E-02 ; almost attractive SQda Qd 1 0.24145E-00 0.26027E-02 ; supra attractive SQda SQd 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 SQda Qa 1 0.24145E-00 0.26027E-02 ; supra attractive SQda SQa 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 SQda Q0 1 0.19402E-00 0.20914E-02 ; almost attractive SQda SQ0 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 Qd SQd 1 0.21558E-00 0.23238E-02 ; attractive Qd Qa 1 0.24145E-00 0.26027E-02 ; supra attractive Qd SQa 1 0.24145E-00 0.26027E-02 ; supra attractive Qd Q0 1 0.19402E-00 0.20914E-02 ; almost attractive Qd SQ0 1 0.19402E-00 0.20914E-02 ; almost attractive SQd Qa 1 0.24145E-00 0.26027E-02 ; supra attractive SQd SQa 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 SQd Q0 1 0.19402E-00 0.20914E-02 ; almost attractive SQd SQ0 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 Qa SQa 1 0.21558E-00 0.23238E-02 ; attractive Qa Q0 1 0.19402E-00 0.20914E-02 ; almost attractive Qa SQ0 1 0.19402E-00 0.20914E-02 ; almost attractive SQa Q0 1 0.19402E-00 0.20914E-02 ; almost attractive SQa SQ0 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 Q0 SQ0 1 0.15091E-00 0.16267E-02 ; intermediate ;;;;;; WATER (representing 4 H2O molecules) [ moleculetype ] ; molname nrexcl W 1 [ atoms ] ;id type resnr residu atom cgnr charge 1 P4 1 W W 1 0 ;;;;;; ANTIFREEZE (prevents freezing of water) [ moleculetype ] ; molname nrexcl WF 1 [ atoms ] ;id type resnr residu atom cgnr charge 1 BP4 1 WF WF 1 0 regressiontests-2026.2/complex/cbt/no-nb-gpu-support000066400000000000000000000000001510733302300225110ustar00rootroot00000000000000regressiontests-2026.2/complex/cbt/peg_CBT.itp000077500000000000000000000157651510733302300212660ustar00rootroot00000000000000; POLY ETHYLENE GLYCOL CHAIN WITH COMBINED BENDING-TORSION POTENTIAL ; ; last updated 25-june-2013 ; ; This is the topology for POLY ETHYLENE GLYCOL (PEG), HO-(CH2-CH2-O)n-H with n=37 ; using the Combined Bending-Torsion potential as proposed in ; ; M. Bulacu, N. Goga, W. Zhao, G. Rossi, L. Monticelli, X. Periole, D.P. Tieleman, S.J. Marrink. ; "Improved angle potentials for coarse-grained molecular dynamics simulations." JCTC, in press, 2013. ; [DOI: 10.1021/ct400219n] ; ; This topology is a modification of the original PEO model of ; "A Coarse-Grained Model for Polyethylene Oxide and Polyethylene Glycol: Conformation and Hydrodynamics" ; Hwankyu Lee, Alex H. de Vries, Siewert-Jan Marrink and Richard W. Pastor, J. Phys. Chem. B, 2009, ; 113 (40), pp 13186-13194 ; ; Note: when using these topology, please make sure to change the ; following line in you martini_v2.x.itp file: ; ; SN0 SN0 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 ; (instead of SN0 SN0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43) ; ; AND ; ; P4 SN0 1 0.17246E-00 0.18590E-02 ; semi attractive ; (instead of P4 SN0 1 0.15091E-00 0.16267E-02 ; intermediate) ; ; (see martini_v2.0_polymers.itp for more info) ;============================================================================================================= ; COMBINED BENDING TORSION POTENTIAL ;============================================================================================================= [moleculetype] ;name exclusions PEG 1 [atoms] ;1 SN0 1 PEO O1 1 0.000 ; for PEO use SNO particle to represent the O1 end group 1 SP2 1 PEG OH 1 0.000 ; for PEG use SP2 particle to represent OH end group. 2 SN0 1 PEG O1 2 0.000 ; 3 SN0 1 PEG O1 3 0.000 ; 4 SN0 1 PEG O1 4 0.000 ; 5 SN0 1 PEG O1 5 0.000 ; 6 SN0 1 PEG O1 6 0.000 ; 7 SN0 1 PEG O1 7 0.000 ; 8 SN0 1 PEG O1 8 0.000 ; 9 SN0 1 PEG O1 9 0.000 ; 10 SN0 1 PEG O1 10 0.000 ; 11 SN0 1 PEG O1 11 0.000 ; 12 SN0 1 PEG O1 12 0.000 ; 13 SN0 1 PEG O1 13 0.000 ; 14 SN0 1 PEG O1 14 0.000 ; 15 SN0 1 PEG O1 15 0.000 ; 16 SN0 1 PEG O1 16 0.000 ; 17 SN0 1 PEG O1 17 0.000 ; 18 SN0 1 PEG O1 18 0.000 ; 19 SN0 1 PEG O1 19 0.000 ; 20 SN0 1 PEG O1 20 0.000 ; 21 SN0 1 PEG O1 21 0.000 ; 22 SN0 1 PEG O1 22 0.000 ; 23 SN0 1 PEG O1 23 0.000 ; 24 SN0 1 PEG O1 24 0.000 ; 25 SN0 1 PEG O1 25 0.000 ; 26 SN0 1 PEG O1 26 0.000 ; 27 SN0 1 PEG O1 27 0.000 ; 28 SN0 1 PEG O1 28 0.000 ; 29 SN0 1 PEG O1 29 0.000 ; 30 SN0 1 PEG O1 30 0.000 ; 31 SN0 1 PEG O1 31 0.000 ; 32 SN0 1 PEG O1 32 0.000 ; 33 SN0 1 PEG O1 33 0.000 ; 34 SN0 1 PEG O1 34 0.000 ; 35 SN0 1 PEG O1 35 0.000 ; 36 SN0 1 PEG O1 36 0.000 ; ;37 SN0 1 PEO O1 37 0.000 ; for PEO use SNO particle to represent the O1 end group 37 SP2 1 PEG OH 37 0.000 ; for PEG use SP2 particle to represent OH end group. [ bonds ] ;backbonebackbone bonds 1 2 1 0.330 17000 ; 2 3 1 0.330 17000 ; 3 4 1 0.330 17000 ; 4 5 1 0.330 17000 ; 5 6 1 0.330 17000 ; 6 7 1 0.330 17000 ; 7 8 1 0.330 17000 ; 8 9 1 0.330 17000 ; 9 10 1 0.330 17000 ; 10 11 1 0.330 17000 ; 11 12 1 0.330 17000 ; 12 13 1 0.330 17000 ; 13 14 1 0.330 17000 ; 14 15 1 0.330 17000 ; 15 16 1 0.330 17000 ; 16 17 1 0.330 17000 ; 17 18 1 0.330 17000 ; 18 19 1 0.330 17000 ; 19 20 1 0.330 17000 ; 20 21 1 0.330 17000 ; 21 22 1 0.330 17000 ; 22 23 1 0.330 17000 ; 23 24 1 0.330 17000 ; 24 25 1 0.330 17000 ; 25 26 1 0.330 17000 ; 26 27 1 0.330 17000 ; 27 28 1 0.330 17000 ; 28 29 1 0.330 17000 ; 29 30 1 0.330 17000 ; 30 31 1 0.330 17000 ; 31 32 1 0.330 17000 ; 32 33 1 0.330 17000 ; 33 34 1 0.330 17000 ; 34 35 1 0.330 17000 ; 35 36 1 0.330 17000 ; 36 37 1 0.330 17000 ; [angles] ;backbonebackbonebackbone angles ; the bending equilibrium angle is shifted from 130 deg to 116 deg to balance the CBT effect ; and not to modify the bending histograms ; 1 2 3 2 116.00 110 ; 2 3 4 2 116.00 110 ; 3 4 5 2 116.00 110 ; 4 5 6 2 116.00 110 ; 5 6 7 2 116.00 110 ; 6 7 8 2 116.00 110 ; 7 8 9 2 116.00 110 ; 8 9 10 2 116.00 110 ; 9 10 11 2 116.00 110 ; 10 11 12 2 116.00 110 ; 11 12 13 2 116.00 110 ; 12 13 14 2 116.00 110 ; 13 14 15 2 116.00 110 ; 14 15 16 2 116.00 110 ; 15 16 17 2 116.00 110 ; 16 17 18 2 116.00 110 ; 17 18 19 2 116.00 110 ; 18 19 20 2 116.00 110 ; 19 20 21 2 116.00 110 ; 20 21 22 2 116.00 110 ; 21 22 23 2 116.00 110 ; 22 23 24 2 116.00 110 ; 23 24 25 2 116.00 110 ; 24 25 26 2 116.00 110 ; 25 26 27 2 116.00 110 ; 26 27 28 2 116.00 110 ; 27 28 29 2 116.00 110 ; 28 29 30 2 116.00 110 ; 29 30 31 2 116.00 110 ; 30 31 32 2 116.00 110 ; 31 32 33 2 116.00 110 ; 32 33 34 2 116.00 110 ; 33 34 35 2 116.00 110 ; 34 35 36 2 116.00 110 ; 35 36 37 2 116.00 110 ; ; HERE IS THE COMBINED BENDING-TORSION POTENTIAL [dihedrals] 1 2 3 4 11 10 2.41 -2.95 0.36 1.33 0.00 2 3 4 5 11 10 2.41 -2.95 0.36 1.33 0.00 3 4 5 6 11 10 2.41 -2.95 0.36 1.33 0.00 4 5 6 7 11 10 2.41 -2.95 0.36 1.33 0.00 5 6 7 8 11 10 2.41 -2.95 0.36 1.33 0.00 6 7 8 9 11 10 2.41 -2.95 0.36 1.33 0.00 7 8 9 10 11 10 2.41 -2.95 0.36 1.33 0.00 8 9 10 11 11 10 2.41 -2.95 0.36 1.33 0.00 9 10 11 12 11 10 2.41 -2.95 0.36 1.33 0.00 10 11 12 13 11 10 2.41 -2.95 0.36 1.33 0.00 11 12 13 14 11 10 2.41 -2.95 0.36 1.33 0.00 12 13 14 15 11 10 2.41 -2.95 0.36 1.33 0.00 13 14 15 16 11 10 2.41 -2.95 0.36 1.33 0.00 14 15 16 17 11 10 2.41 -2.95 0.36 1.33 0.00 15 16 17 18 11 10 2.41 -2.95 0.36 1.33 0.00 16 17 18 19 11 10 2.41 -2.95 0.36 1.33 0.00 17 18 19 20 11 10 2.41 -2.95 0.36 1.33 0.00 18 19 20 21 11 10 2.41 -2.95 0.36 1.33 0.00 19 20 21 22 11 10 2.41 -2.95 0.36 1.33 0.00 20 21 22 23 11 10 2.41 -2.95 0.36 1.33 0.00 21 22 23 24 11 10 2.41 -2.95 0.36 1.33 0.00 22 23 24 25 11 10 2.41 -2.95 0.36 1.33 0.00 23 24 25 26 11 10 2.41 -2.95 0.36 1.33 0.00 24 25 26 27 11 10 2.41 -2.95 0.36 1.33 0.00 25 26 27 28 11 10 2.41 -2.95 0.36 1.33 0.00 26 27 28 29 11 10 2.41 -2.95 0.36 1.33 0.00 27 28 29 30 11 10 2.41 -2.95 0.36 1.33 0.00 28 29 30 31 11 10 2.41 -2.95 0.36 1.33 0.00 29 30 31 32 11 10 2.41 -2.95 0.36 1.33 0.00 30 31 32 33 11 10 2.41 -2.95 0.36 1.33 0.00 31 32 33 34 11 10 2.41 -2.95 0.36 1.33 0.00 32 33 34 35 11 10 2.41 -2.95 0.36 1.33 0.00 33 34 35 36 11 10 2.41 -2.95 0.36 1.33 0.00 34 35 36 37 11 10 2.41 -2.95 0.36 1.33 0.00 regressiontests-2026.2/complex/cbt/reference_d.edr000066400000000000000000000033301510733302300222200ustar00rootroot00000000000000& BondkJ/molG96AnglekJ/molCBT Dih.kJ/molLJ (SR)kJ/mol Coulomb (SR)kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPressurebarVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-PEGKLamb-PEG_ R?zG{ @@ AIp@V)QB@evD%N=x@mY`?@Yɞ'@u$g@u$g@lm ?9Ym@`OB dWGi\B L@AKz+@-d zWGi\@-d {tW\!6 G??.?"*[j@]&'N@uL%@u4__&@p/ZهPq{ @SvX@Jэ@hP{B@Jэ@6@eㅭr@1ɛOP{B@1ɛQ@e\(JH@螿6?L_5aTUcT UQO?LT URԑv/)!@p/Zه?regressiontests-2026.2/complex/cbt/reference_d.log000066400000000000000000000471231510733302300222370ustar00rootroot00000000000000Log file opened on Sun May 20 21:30:28 2018 Host: heat10.jf.intel.com pid: 106735 rank ID: 0 number of ranks: 1 :-) GROMACS - gmx mdrun, 2019-dev-20180518-7d5382b-local (double precision) (-: GROMACS is written by: Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Aldert van Buuren Rudi van Drunen Anton Feenstra Gerrit Groenhof Aleksei Iupinov Christoph Junghans Anca Hamuraru Vincent Hindriksen Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Pieter Meulenhoff Erik Marklund Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers Peter Tieleman Teemu Virolainen Christian Wennberg Maarten Wolf and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2017, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2019-dev-20180518-7d5382b-local (double precision) Executable: /home/schulzro/gromacs2/gcc48.ref.double/bin/gmx_d Data prefix: /home/schulzro/gromacs2 (source tree) Working dir: /home/schulzro/regressiontests/complex/cbt Command line: gmx_d mdrun -nb cpu -notunepme GROMACS version: 2019-dev-20180518-7d5382b-local GIT SHA1 hash: 7d5382b97d149caa408082e82f62b5918bba111a Branched from: unknown Precision: double Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE FFT library: fftpack (built-in) RDTSCP usage: disabled TNG support: enabled Hwloc support: hwloc-1.11.0 Tracing support: disabled Built on: 2018-05-21 04:29:15 Built by: schulzro@heat10.jf.intel.com [CMAKE] Build OS/arch: Linux 3.10.0-514.26.2.el7.x86_64 x86_64 Build CPU vendor: Intel Build CPU brand: Intel(R) Xeon(R) CPU E5-2699 v3 @ 2.30GHz Build CPU family: 6 Model: 63 Stepping: 2 Build CPU features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic C compiler: /usr/bin/cc GNU 4.8.5 C compiler flags: -Wundef -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wpointer-arith -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wno-unknown-pragmas -O0 -g C++ compiler: /usr/bin/c++ GNU 4.8.5 C++ compiler flags: -std=c++11 -Wundef -Wextra -Wno-missing-field-initializers -Wpointer-arith -Wmissing-declarations -Wall -Wno-unknown-pragmas -O0 -g Running on 1 node with total 36 cores, 72 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Xeon(R) CPU E5-2699 v3 @ 2.30GHz Family: 6 Model: 63 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Full, with devices Sockets, cores, and logical processors: Socket 0: [ 0 36] [ 1 37] [ 2 38] [ 3 39] [ 4 40] [ 5 41] [ 6 42] [ 7 43] [ 8 44] [ 9 45] [ 10 46] [ 11 47] [ 12 48] [ 13 49] [ 14 50] [ 15 51] [ 16 52] [ 17 53] Socket 1: [ 18 54] [ 19 55] [ 20 56] [ 21 57] [ 22 58] [ 23 59] [ 24 60] [ 25 61] [ 26 62] [ 27 63] [ 28 64] [ 29 65] [ 30 66] [ 31 67] [ 32 68] [ 33 69] [ 34 70] [ 35 71] Numa nodes: Node 0 (68618326016 bytes mem): 0 36 1 37 2 38 3 39 4 40 5 41 6 42 7 43 8 44 9 45 10 46 11 47 12 48 13 49 14 50 15 51 16 52 17 53 Node 1 (68719476736 bytes mem): 18 54 19 55 20 56 21 57 22 58 23 59 24 60 25 61 26 62 27 63 28 64 29 65 30 66 31 67 32 68 33 69 34 70 35 71 Latency: 0 1 0 1.00 2.10 1 2.10 1.00 Caches: L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L2: 262144 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L3: 47185920 bytes, linesize 64 bytes, assoc. 20, shared 36 ways PCI devices: 0000:01:00.0 Id: 8086:1521 Class: 0x0200 Numa: 0 0000:01:00.1 Id: 8086:1521 Class: 0x0200 Numa: 0 0000:00:11.4 Id: 8086:8d62 Class: 0x0106 Numa: 0 0000:06:00.0 Id: 102b:0522 Class: 0x0300 Numa: 0 0000:00:1f.2 Id: 8086:8d02 Class: 0x0106 Numa: 0 Highest SIMD level requested by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. The current CPU can measure timings more accurately than the code in gmx mdrun was configured to use. This might affect your simulation speed as accurate timings are needed for load-balancing. Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.04 nsteps = 10 init-step = 0 simulation-part = 1 comm-mode = Linear nstcomm = 5 bd-fric = 0 ld-seed = 1997 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 5 nstvout = 5 nstfout = 5 nstlog = 5 nstcalcenergy = 5 nstenergy = 5 nstxout-compressed = 0 compressed-x-precision = 100 cutoff-scheme = Verlet nstlist = 5 ns-type = Grid pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1.2 coulombtype = Cut-off coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1.2 epsilon-r = 15 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Force-switch rvdw-switch = 0.9 rvdw = 1.2 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 0 fourier-ny = 0 fourier-nz = 0 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 tcoupl = Berendsen nsttcouple = 5 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false QMconstraints = 0 QMMMscheme = 0 MMChargeScaleFactor = 1 qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 grpopts: nrdf: 108 ref-t: 300 tau-t: 1 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 5 to 40, rlist from 1.2 to 1.629 NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Potential shift: LJ r^-12: -3.715e-01 r^-6: -6.593e-01, Coulomb -8e-01 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 40 steps, buffer 0.429 nm, rlist 1.629 nm inner list: updated every 23 steps, buffer 0.012 nm, rlist 1.212 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 40 steps, buffer 0.429 nm, rlist 1.629 nm inner list: updated every 23 steps, buffer 0.012 nm, rlist 1.212 nm Removing pbc first time Intra-simulation communication will occur every 5 steps. Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: PEG ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak Molecular dynamics with coupling to an external bath J. Chem. Phys. 81 (1984) pp. 3684-3690 -------- -------- --- Thank You --- -------- -------- There are: 37 Atoms Initial temperature: 234.046 K Started mdrun on rank 0 Sun May 20 21:30:28 2018 Step Time 0 0.00000 Energies (kJ/mol) Bond G96Angle CBT Dih. LJ (SR) Coulomb (SR) 3.20827e+01 8.86557e+01 1.75858e+02 -6.18035e+01 0.00000e+00 Potential Kinetic En. Total Energy Conserved En. Temperature 2.34793e+02 1.03482e+02 3.38275e+02 3.38275e+02 2.30482e+02 Pressure (bar) 1.81438e-01 Step Time 5 0.20000 Energies (kJ/mol) Bond G96Angle CBT Dih. LJ (SR) Coulomb (SR) 3.56585e+01 1.38368e+02 1.00020e+02 -6.07770e+01 0.00000e+00 Potential Kinetic En. Total Energy Conserved En. Temperature 2.13270e+02 1.28454e+02 3.41724e+02 3.35161e+02 2.86101e+02 Pressure (bar) -8.78107e-02 Step Time 10 0.40000 Writing checkpoint, step 10 at Sun May 20 21:30:28 2018 Energies (kJ/mol) Bond G96Angle CBT Dih. LJ (SR) Coulomb (SR) 4.14950e+01 1.59933e+02 8.72519e+01 -5.91002e+01 0.00000e+00 Potential Kinetic En. Total Energy Conserved En. Temperature 2.29580e+02 1.16268e+02 3.45848e+02 3.39273e+02 2.58960e+02 Pressure (bar) -1.95714e+00 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 11 steps using 3 frames Energies (kJ/mol) Bond G96Angle CBT Dih. LJ (SR) Coulomb (SR) 3.64121e+01 1.28986e+02 1.21043e+02 -6.05602e+01 0.00000e+00 Potential Kinetic En. Total Energy Conserved En. Temperature 2.25881e+02 1.16068e+02 3.41949e+02 3.37570e+02 2.58514e+02 Pressure (bar) -6.21171e-01 Total Virial (kJ/mol) 7.76616e+01 -1.99467e+01 -4.81753e+01 -1.99467e+01 8.32334e+01 1.75609e+00 -4.81753e+01 1.75609e+00 5.33735e+01 Pressure (bar) -4.33039e-01 4.57426e-01 8.10831e-01 4.57426e-01 -9.74915e-01 -7.38888e-02 8.10831e-01 -7.38888e-02 -4.55558e-01 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.000476 0.004 0.8 NxN LJ [F] 0.004608 0.207 40.1 NxN LJ [V&F] 0.001728 0.112 21.7 Shift-X 0.000037 0.000 0.0 Bonds 0.000396 0.023 4.5 Angles 0.000385 0.065 12.5 RB-Dihedrals 0.000374 0.092 17.9 Virial 0.000246 0.004 0.9 Stop-CM 0.000148 0.001 0.3 Calc-Ekin 0.000222 0.006 1.2 ----------------------------------------------------------------------------- Total 0.517 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 1 0.000 0.000 0.2 Force 1 1 11 0.002 0.005 2.0 NB X/F buffer ops. 1 1 21 0.000 0.000 0.0 Write traj. 1 1 3 0.113 0.260 97.0 Update 1 1 11 0.000 0.000 0.1 Rest 0.001 0.002 0.7 ----------------------------------------------------------------------------- Total 0.117 0.268 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.117 0.117 100.0 (ns/day) (hour/ns) Performance: 325.442 0.074 Finished mdrun on rank 0 Sun May 20 21:30:28 2018 regressiontests-2026.2/complex/cbt/reference_d.tpr000066400000000000000000000231241510733302300222560ustar00rootroot00000000000000('VERSION 2019-dev-20180518-7d5382b-localqrelease%@(/l@(/l@(/l.P5P4P3P2P1NdaNdNaN0C5C4C3C2C1QdaQdQaQ0SP5SP4SP3SP2SP1SNdaSNdSNaSN0SC5SC4SC3SC2SC1SQdaSQdSQaSQ0BP4WWFPEGOHO1&%PEG polymer (37 monomers) in solutionSystemOtherrest*%%%% @(??ض%?AQ\*M?kL4??mK4?kL4??mK4?E?;7m}m?Q@К?Q@КEھ@[Eھ@[@$@GzH? 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?n%;?>O[?yH#CA{h9ҿ`xVg:3=f?.V?Ocro쿶?Rȿ4ѢWnſ~&?h~^R1?U?I_-ǿsߢ?76ؿ e7"?cW=m٨Bx?K&pZTt~?P{?dJs1.?2οR2&KHu+*?×'$c?> Z@Zкϸ\RbHtͥSjOs@bs5@w]{|*@c3iH@sqtηb&#T.e7^p@]3#@djqi@SL;bo .O@>{4`3Q0]@:fGhx@iA)S $@rYLS} 3z@P);drʍZl1,AA;gc@a A'@Vh1@Odq]n@B0u: @$A+p [I\|sGVOB@Li换pa]b@d-yQaQE6@gojW+IXgMXS8aYAG?@i$@ap@gnv l`ou:@mU{n\@-x@G)F߿չMn@Wp2@P= sB՛=#%~99:@]SM@X'9@RpْQ@e@Ba@V_"FCggelC(Lg6$)\S)dls<@bWv@0"CW}(_!1U`(@r!]Ka9C:V@½OUB ]AkP½NAkº!?2>SaUkC ?ЕR?ٙ ?zG{ B%C#BlfCe"B?CCRCz޿BBVhƒBVlC-Aƒ`AC,&rXG?oOXG3 Eʦ[?oP ʥa5-~Cz?regressiontests-2026.2/complex/cbt/reference_s.log000066400000000000000000000470521510733302300222570ustar00rootroot00000000000000Log file opened on Sun May 20 20:36:31 2018 Host: heat10.jf.intel.com pid: 61089 rank ID: 0 number of ranks: 1 :-) GROMACS - gmx mdrun, 2019-dev-20180518-7d5382b-local (-: GROMACS is written by: Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Aldert van Buuren Rudi van Drunen Anton Feenstra Gerrit Groenhof Aleksei Iupinov Christoph Junghans Anca Hamuraru Vincent Hindriksen Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Pieter Meulenhoff Erik Marklund Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers Peter Tieleman Teemu Virolainen Christian Wennberg Maarten Wolf and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2017, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2019-dev-20180518-7d5382b-local Executable: /home/schulzro/gromacs2/gcc48.ref/bin/gmx Data prefix: /home/schulzro/gromacs2 (source tree) Working dir: /home/schulzro/regressiontests/complex/cbt Command line: gmx mdrun -nb cpu -notunepme GROMACS version: 2019-dev-20180518-7d5382b-local GIT SHA1 hash: 7d5382b97d149caa408082e82f62b5918bba111a Branched from: unknown Precision: single Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE FFT library: fftpack (built-in) RDTSCP usage: disabled TNG support: enabled Hwloc support: hwloc-1.11.0 Tracing support: disabled Built on: 2018-05-21 03:05:40 Built by: schulzro@heat10.jf.intel.com [CMAKE] Build OS/arch: Linux 3.10.0-514.26.2.el7.x86_64 x86_64 Build CPU vendor: Intel Build CPU brand: Intel(R) Xeon(R) CPU E5-2699 v3 @ 2.30GHz Build CPU family: 6 Model: 63 Stepping: 2 Build CPU features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic C compiler: /usr/bin/cc GNU 4.8.5 C compiler flags: -Wundef -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wpointer-arith -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wno-unknown-pragmas -O0 -g C++ compiler: /usr/bin/c++ GNU 4.8.5 C++ compiler flags: -std=c++11 -Wundef -Wextra -Wno-missing-field-initializers -Wpointer-arith -Wmissing-declarations -Wall -Wno-unknown-pragmas -O0 -g Running on 1 node with total 36 cores, 72 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Xeon(R) CPU E5-2699 v3 @ 2.30GHz Family: 6 Model: 63 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Full, with devices Sockets, cores, and logical processors: Socket 0: [ 0 36] [ 1 37] [ 2 38] [ 3 39] [ 4 40] [ 5 41] [ 6 42] [ 7 43] [ 8 44] [ 9 45] [ 10 46] [ 11 47] [ 12 48] [ 13 49] [ 14 50] [ 15 51] [ 16 52] [ 17 53] Socket 1: [ 18 54] [ 19 55] [ 20 56] [ 21 57] [ 22 58] [ 23 59] [ 24 60] [ 25 61] [ 26 62] [ 27 63] [ 28 64] [ 29 65] [ 30 66] [ 31 67] [ 32 68] [ 33 69] [ 34 70] [ 35 71] Numa nodes: Node 0 (68618326016 bytes mem): 0 36 1 37 2 38 3 39 4 40 5 41 6 42 7 43 8 44 9 45 10 46 11 47 12 48 13 49 14 50 15 51 16 52 17 53 Node 1 (68719476736 bytes mem): 18 54 19 55 20 56 21 57 22 58 23 59 24 60 25 61 26 62 27 63 28 64 29 65 30 66 31 67 32 68 33 69 34 70 35 71 Latency: 0 1 0 1.00 2.10 1 2.10 1.00 Caches: L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L2: 262144 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L3: 47185920 bytes, linesize 64 bytes, assoc. 20, shared 36 ways PCI devices: 0000:01:00.0 Id: 8086:1521 Class: 0x0200 Numa: 0 0000:01:00.1 Id: 8086:1521 Class: 0x0200 Numa: 0 0000:00:11.4 Id: 8086:8d62 Class: 0x0106 Numa: 0 0000:06:00.0 Id: 102b:0522 Class: 0x0300 Numa: 0 0000:00:1f.2 Id: 8086:8d02 Class: 0x0106 Numa: 0 Highest SIMD level requested by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. The current CPU can measure timings more accurately than the code in gmx mdrun was configured to use. This might affect your simulation speed as accurate timings are needed for load-balancing. Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.04 nsteps = 10 init-step = 0 simulation-part = 1 comm-mode = Linear nstcomm = 5 bd-fric = 0 ld-seed = 1997 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 5 nstvout = 5 nstfout = 5 nstlog = 5 nstcalcenergy = 5 nstenergy = 5 nstxout-compressed = 0 compressed-x-precision = 100 cutoff-scheme = Verlet nstlist = 5 ns-type = Grid pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1.2 coulombtype = Cut-off coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1.2 epsilon-r = 15 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Force-switch rvdw-switch = 0.9 rvdw = 1.2 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 0 fourier-ny = 0 fourier-nz = 0 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 tcoupl = Berendsen nsttcouple = 5 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false QMconstraints = 0 QMMMscheme = 0 MMChargeScaleFactor = 1 qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 grpopts: nrdf: 108 ref-t: 300 tau-t: 1 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 5 to 40, rlist from 1.2 to 1.629 NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Potential shift: LJ r^-12: -3.715e-01 r^-6: -6.593e-01, Coulomb -8e-01 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 40 steps, buffer 0.429 nm, rlist 1.629 nm inner list: updated every 23 steps, buffer 0.012 nm, rlist 1.212 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 40 steps, buffer 0.429 nm, rlist 1.629 nm inner list: updated every 23 steps, buffer 0.012 nm, rlist 1.212 nm Removing pbc first time Intra-simulation communication will occur every 5 steps. Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: PEG ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak Molecular dynamics with coupling to an external bath J. Chem. Phys. 81 (1984) pp. 3684-3690 -------- -------- --- Thank You --- -------- -------- There are: 37 Atoms Initial temperature: 234.046 K Started mdrun on rank 0 Sun May 20 20:36:31 2018 Step Time 0 0.00000 Energies (kJ/mol) Bond G96Angle CBT Dih. LJ (SR) Coulomb (SR) 3.20831e+01 8.86556e+01 1.75858e+02 -6.18035e+01 0.00000e+00 Potential Kinetic En. Total Energy Conserved En. Temperature 2.34794e+02 1.03482e+02 3.38276e+02 3.38276e+02 2.30483e+02 Pressure (bar) 1.81454e-01 Step Time 5 0.20000 Energies (kJ/mol) Bond G96Angle CBT Dih. LJ (SR) Coulomb (SR) 3.56588e+01 1.38368e+02 1.00020e+02 -6.07770e+01 0.00000e+00 Potential Kinetic En. Total Energy Conserved En. Temperature 2.13270e+02 1.28454e+02 3.41724e+02 3.35162e+02 2.86101e+02 Pressure (bar) -8.77887e-02 Step Time 10 0.40000 Writing checkpoint, step 10 at Sun May 20 20:36:31 2018 Energies (kJ/mol) Bond G96Angle CBT Dih. LJ (SR) Coulomb (SR) 4.14968e+01 1.59934e+02 8.72517e+01 -5.91001e+01 0.00000e+00 Potential Kinetic En. Total Energy Conserved En. Temperature 2.29583e+02 1.16268e+02 3.45851e+02 3.39276e+02 2.58960e+02 Pressure (bar) -1.95718e+00 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 11 steps using 3 frames Energies (kJ/mol) Bond G96Angle CBT Dih. LJ (SR) Coulomb (SR) 3.64129e+01 1.28986e+02 1.21043e+02 -6.05602e+01 0.00000e+00 Potential Kinetic En. Total Energy Conserved En. Temperature 2.25882e+02 1.16068e+02 3.41950e+02 3.37571e+02 2.58515e+02 Pressure (bar) -6.21170e-01 Total Virial (kJ/mol) 7.76591e+01 -1.99458e+01 -4.81776e+01 -1.99457e+01 8.32333e+01 1.75610e+00 -4.81779e+01 1.75592e+00 5.33761e+01 Pressure (bar) -4.32995e-01 4.57407e-01 8.10876e-01 4.57405e-01 -9.74911e-01 -7.38924e-02 8.10880e-01 -7.38890e-02 -4.55605e-01 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.000476 0.004 0.8 NxN LJ [F] 0.004608 0.207 40.1 NxN LJ [V&F] 0.001728 0.112 21.7 Shift-X 0.000037 0.000 0.0 Bonds 0.000396 0.023 4.5 Angles 0.000385 0.065 12.5 RB-Dihedrals 0.000374 0.092 17.9 Virial 0.000246 0.004 0.9 Stop-CM 0.000148 0.001 0.3 Calc-Ekin 0.000222 0.006 1.2 ----------------------------------------------------------------------------- Total 0.517 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 1 0.000 0.000 0.1 Force 1 1 11 0.002 0.006 1.2 NB X/F buffer ops. 1 1 21 0.000 0.000 0.0 Write traj. 1 1 3 0.202 0.464 98.3 Update 1 1 11 0.000 0.000 0.0 Rest 0.001 0.002 0.4 ----------------------------------------------------------------------------- Total 0.205 0.472 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.205 0.205 100.0 (ns/day) (hour/ns) Performance: 185.019 0.130 Finished mdrun on rank 0 Sun May 20 20:36:31 2018 regressiontests-2026.2/complex/cbt/reference_s.tpr000066400000000000000000000171241510733302300223000ustar00rootroot00000000000000('VERSION 2019-dev-20180518-7d5382b-localqrelease%A@БA@БA@Б.P5P4P3P2P1NdaNdNaN0C5C4C3C2C1QdaQdQaQ0SP5SP4SP3SP2SP1SNdaSNdSNaSN0SC5SC4SC3SC2SC1SQdaSQdSQaSQ0BP4WWFPEGOHO1&%PEG polymer (37 monomers) in solutionSystemOtherrest*%%%% @(?=Ű: j=Zd9h=Zd9h=9>F>Fr/Br/BA @=q<>Q?=q'%BBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBBB()))))))))))))))))))))))))))))))))))(' l        !!""##$         ! !"!"#"#$          ! !" !"#!"#$%  !"#$%%m  #&),/258;>ADGJMPSVY\_behkm     ! !"!"#"#$#$%%+,'-A(5?@#AA(Z@"nAA)7@0AA-@=pAA.z@N{AXA2@WAAA6Ĝ@KmAnA6@QAA: @NA#7A?X@LIA#AB9@<9XA#ACO@,(A nAA@^A!ABj@ A%AF?"A$AHff?ݑhA `AE?׮AzAA33?hsA|A??AyABr?|A~AEX?/AMAD?|jA dZAC;d?6ȴA lAD>1AZAGt>SAALȴ>0 A$AP>/A  ASO>-VAATbN>AZAQo>M@TAK;>@AI"?A7@AK?@ AQK?@AQV?^5@oAM?1'@uAH?h@9L;7e=t!n/>!a><4>mh>64>e`B=>=}V="h>>rŽߤ@Ⱦ q;=`u>eF >軠.>2<# |=b>ۋ >4/컧׾E9>9X>n2<ߤ@>asF>">_@+:9~罩^> =q=ޞ ޽>{/<(U /iD/ q޾4n>-<M=> q>^itT='=+> ='>G>u%ixսm =<6t<)_3C-==->,q 'RrG>q=` >Gq3<<6x>v Ž ;6!,q >s>,D>iDg=:Cik =L ?zG{B; ???fff?Ap?=7'Ŭ:o?8ѷ@>2?Dzdd<# A ABC?@@?applied-forcesOelectric-fieldOxOE0fomegaft0fsigmafyOE0fomegaft0fsigmafzOE0fomegaft0fsigmafregressiontests-2026.2/complex/cbt/reference_s.trr000066400000000000000000000104041510733302300222740ustar00rootroot00000000000000 GMX_trn_file$%A@БA@БA@БA(5?@#AA(Z@"nAA)7@0AA-@=pAA.z@N{AXA2@WAAA6Ĝ@KmAnA6@QAA: @NA#7A?X@LIA#=@<9XA#>Ӏ@,(A n<@^A!=@ A%>Ħ@?"A$>?ݑhA `>'@?׮Az?/AM>?|jA dZ>?6ȴA l>K>1AZ>ԅ`>SA??0>0 A$?|>/A  ?p>-VA?>AZ?>M@T?0>@?$?A7@?0&?@ ?ٰ?@?(?^5@o?Q?1'@u>?h@9Nܢ- =kν=r>=>?>4_>n\=i[>=a%r==Ԡn>p n%>k<$><Z=Y=̪߫U<>Q7;%[&ɗM#v$Pe>l]=>3mKu>,(>1,-0wzj==~r!>y <{Qm1y8銾77=9>(>gǾ=ci<_N> = >6h>eP=%+>;)8*a8Ծ+0>o'=> s=fN>،<&`= >p'>qr>5^>:̻=R:Wս[ABkjBI /SCBl8#縒äB^BpC]L@wB]r#mf¼C1C5'CgQ/HABU"a{nB)ZBBq"oYA}BBȿi|BKAi~ ’Q|Hg]C6YB%>>*@Q .ŒrB|AZeC#yC8B·C-+BCMVi+5XB:ÂBSԩB7.l% `C=͛ 4xCBDrAp^ZCĻA|2e0B ]=gAL>hCZ*~CoAUD;c;BJCCԁ?JBqA GMX_trn_file$%>LA@БA@БA@БA'@"A^A(@ hAqA*`@/SVAA-W@>DAA.@PA3A3K@V>;AA7\@N AaA7T@N'AA9@RA$FiA>@NtA$ =S@=?AOA%&R>`D?TUA!>BY?ҸA:ܼ(?Ap$A?ڪ?A> ?~PA~>5?qmA>Vx?|A =/?; A _>aц>A3>_>E>A4?A 2>a@/A?>;A e?>6XAZ?>vA?[?>IR@?->@[? v?B@Is?9?@[?7?@Kj?E?ˋ@H?RC?@?0 ?Z@.ԾE¾);=Rxu7=ha=\6>+=->U;0=IpT>o]w>={j?k=<>*f>㾻>I2[(>><_~=u="B>_22?%>>W8 ;U~8Žx >%&=} ~>La=svO=ZE<0@<{61=(>`It}c=8=A=YIk>azv( ܋> Z>>,'̾><;=@.x= '1=_; ==6PB=rC=Ӿ-{FܽK >> 'X>Aj>J=H >+>96轓BVB:䋙A5eAUœ‰.BAF(BBeP±.A;;q[Af4C@Bцt;A@БA@БA@БA'6@"AA(@QAA*@-AǸA-i@@ABA/[@TA$A4^@VAX^A8F@PAA8"@IݘA X`A9@TRA$A>װ@OA$=y@>*A#\;*H@+6?A" $@xA Q=+ź@A$>>?!A%+>U ?o?СAW;?hAQA@?A2`>-?A]D>&Q?A/>0?A =?;A \>gi>WA >>awAj?B޳>AZ:?>?1A 2?->*A?>A??>9@[?/ˇ>@WS??:@a?B3P?@@?9?@F?^?ӷ@n?V+?1@?t??ā@ ^=Ng@>RDھ,bnL<=,P>X>b6*>}`>Bw>^ Jz=N.><>[(X=;V9F:+o=H><>T=RɮO> 9&rzd8ƒ=<>K½=>z6p: `>I][%[r3="\Zu >K?>CY===<>3oh==M* tg(=m:> x*ƷjO=BE,>><c>7ZSn;^b?>$x=4D̼`g'=N7<0B֍6EæsœICCMC,:C8%¡ptWB*/C'SlBOx]An‰@2B4dKCO6˜Cc›9BÔUeO RC^|BB{BA$ ^J:]BgF \C!l Š-CðhdR~CjsAl B8B=`BBwu, BB:BƊ@0B%DB2%W90œT @C@G9¿J C u0Cְ?*BbB8B?~$WC̭B^h?)AJ BzCC!ú EC8Cu=WFb@>”B$xA8CC΅fzAMregressiontests-2026.2/complex/cbt/reference_s.warn000066400000000000000000000003551510733302300224400ustar00rootroot00000000000000WARNING 1 [file grompp.mdp]: The Berendsen thermostat does not generate the correct kinetic energy distribution, and should not be used for new production simulations (in our opinion). We would recommend the V-rescale thermostat. regressiontests-2026.2/complex/cbt/topol.top000077500000000000000000000002251510733302300211470ustar00rootroot00000000000000#include "martini_v2.0.itp" #include "peg_CBT.itp" [ system ] ; name PEG polymer (37 monomers) in solution [ molecules ] ; name number PEG 1 regressiontests-2026.2/complex/dd121/000077500000000000000000000000001510733302300173275ustar00rootroot00000000000000regressiontests-2026.2/complex/dd121/README000066400000000000000000000004511510733302300202070ustar00rootroot00000000000000This is the same kind of setup as nbnxn_vsite, but replicated with gmx genconf -box 1 2 1 -f ../nbnxn_vsite/conf.gro so that by default mdrun will test DD using more ranks in the Y direction. Re-generated solvent box, re-equilibrated, doubled max-mpi-ranks and adapted [molecules] accordingly. regressiontests-2026.2/complex/dd121/conf.gro000066400000000000000000003612321510733302300207740ustar00rootroot00000000000000Protein 1789 16ALA MN1 1 2.210 1.334 1.005 0.0739 -0.1014 0.3234 16ALA MN2 2 2.148 1.302 1.044 -0.0271 0.0420 0.2815 16ALA N 3 2.175 1.321 1.021 0.0329 -0.0315 0.2916 16ALA H1 4 2.270 1.343 0.996 0.0992 -0.1910 0.4029 16ALA H2 5 2.158 1.350 1.116 -0.0825 0.1552 0.2141 16ALA H3 6 2.161 1.221 1.012 -0.0749 -0.0284 0.4425 16ALA CA 7 2.083 1.392 0.931 0.2616 -0.0768 0.0229 16ALA HA 8 2.097 1.353 0.830 0.6218 -0.1593 0.1060 16ALA MCB1 9 1.939 1.317 0.968 0.3582 -0.3892 -0.2274 16ALA MCB2 10 1.925 1.407 0.981 -0.0305 -0.3662 -0.7921 16ALA CB 11 1.939 1.363 0.973 0.1683 -0.3638 -0.4854 16ALA HB1 12 1.921 1.256 0.968 0.5798 -0.4575 0.0229 16ALA HB2 13 1.923 1.398 1.075 -0.4330 0.1452 -0.7520 16ALA HB3 14 1.871 1.415 0.906 0.2918 -0.9844 -1.0906 16ALA C 15 2.110 1.542 0.929 -0.1691 -0.0003 -0.2408 16ALA O 16 2.212 1.583 0.984 0.1096 -0.0738 -0.6963 17ALA N 17 2.033 1.630 0.865 0.2359 0.1738 -0.4840 17ALA H 18 1.950 1.594 0.820 0.6189 0.0880 -1.1321 17ALA CA 19 2.055 1.772 0.851 -0.2692 0.2815 -0.1692 17ALA HA 20 2.106 1.808 0.940 -0.1192 0.1225 -0.1911 17ALA MCB1 21 2.118 1.784 0.697 -0.0958 0.1002 -0.1114 17ALA MCB2 22 2.189 1.794 0.755 -0.0421 -0.5876 -0.0517 17ALA CB 23 2.149 1.788 0.732 -0.0782 -0.2196 -0.0855 17ALA HB1 24 2.093 1.781 0.639 -0.0930 0.4277 -0.1321 17ALA HB2 25 2.198 1.886 0.737 0.6976 -0.6139 0.1459 17ALA HB3 26 2.225 1.710 0.735 -0.7024 -0.8314 -0.2103 17ALA C 27 1.921 1.844 0.839 -0.4166 0.1144 0.4818 17ALA OC1 28 1.824 1.815 0.913 -0.4298 -0.2337 0.3282 17ALA OC2 29 1.910 1.939 0.758 -0.7166 0.2043 0.6303 16ALA MN1 30 1.981 3.690 0.485 -0.4306 0.2306 -0.6530 16ALA MN2 31 2.040 3.694 0.539 -0.5818 -0.9553 -0.3964 16ALA N 32 2.007 3.696 0.515 -0.4735 -0.3467 -0.5094 16ALA H1 33 1.956 3.671 0.432 -0.4787 0.9685 -0.9003 16ALA H2 34 2.092 3.744 0.489 0.2480 -1.2269 0.1955 16ALA H3 35 2.030 3.612 0.566 -1.7395 -1.0552 -1.0824 16ALA CA 36 1.924 3.783 0.599 0.3273 0.0509 -0.1324 16ALA HA 37 1.885 3.866 0.541 0.1700 -0.0286 -0.1429 16ALA MCB1 38 1.804 3.736 0.704 0.4547 0.0200 -0.0006 16ALA MCB2 39 1.804 3.674 0.636 0.3182 0.0850 -0.0603 16ALA CB 40 1.809 3.709 0.667 0.3839 0.0520 -0.0350 16ALA HB1 41 1.782 3.760 0.759 0.5491 -0.0215 0.0548 16ALA HB2 42 1.723 3.706 0.600 0.2837 0.1659 0.0895 16ALA HB3 43 1.841 3.607 0.689 0.3591 0.0124 -0.1801 16ALA C 44 2.024 3.834 0.703 -0.2329 0.4643 0.2067 16ALA O 45 2.075 3.757 0.784 0.0896 0.2535 -0.1971 17ALA N 46 2.059 3.962 0.692 0.1120 0.3089 -0.5488 17ALA H 47 2.029 4.016 0.612 0.9022 0.0620 -1.0195 17ALA CA 48 2.141 4.030 0.791 -0.3007 -0.0325 0.0288 17ALA HA 49 2.114 3.983 0.886 -0.4783 -0.3438 -0.1749 17ALA MCB1 50 2.304 4.035 0.820 -0.2853 0.8086 -0.1849 17ALA MCB2 51 2.294 3.990 0.740 -0.2324 -0.2589 0.4000 17ALA CB 52 2.292 4.013 0.781 -0.2613 0.2604 0.1040 17ALA HB1 53 2.340 4.059 0.867 -0.3099 1.5221 -0.5301 17ALA HB2 54 2.317 3.907 0.777 0.0386 0.2861 1.4555 17ALA HB3 55 2.328 4.062 0.690 -0.4869 -0.8125 -0.5593 17ALA C 56 2.109 4.178 0.812 -0.0120 -0.0108 0.2960 17ALA OC1 57 2.045 4.236 0.722 0.1657 0.0723 0.2223 17ALA OC2 58 2.144 4.237 0.916 0.6297 -0.0352 0.0983 18SOL OW 59 0.508 1.456 0.985 -0.4058 0.7833 -0.7069 18SOL HW1 60 0.429 1.505 1.007 -0.9300 -0.2074 -0.3372 18SOL HW2 61 0.562 1.461 1.064 -0.3378 1.0114 -0.7695 19SOL OW 62 1.490 1.474 1.012 0.1877 0.0642 0.2524 19SOL HW1 63 1.482 1.523 1.094 -0.4030 -0.2972 0.4147 19SOL HW2 64 1.531 1.535 0.951 0.7538 0.2902 0.8571 20SOL OW 65 1.865 5.164 0.938 -0.4945 -0.5664 0.0307 20SOL HW1 66 1.898 5.218 0.867 -3.0965 -0.5752 -1.2313 20SOL HW2 67 1.892 5.075 0.916 0.6696 -0.2651 0.2411 21SOL OW 68 1.357 1.173 0.815 -0.0584 0.1021 0.2454 21SOL HW1 69 1.350 1.087 0.858 -0.8213 0.7723 1.4810 21SOL HW2 70 1.271 1.186 0.774 0.3334 -0.0895 -0.6303 22SOL OW 71 1.752 4.478 0.831 0.6927 -0.8338 -0.1505 22SOL HW1 72 1.668 4.505 0.793 0.1072 -2.8142 -0.3031 22SOL HW2 73 1.763 4.388 0.801 2.8212 -0.6113 -0.0184 23SOL OW 74 0.912 1.239 1.419 -0.1504 0.5650 0.7999 23SOL HW1 75 0.965 1.160 1.411 -0.7590 0.2362 -0.0268 23SOL HW2 76 0.928 1.287 1.338 -1.0051 0.5267 0.6032 24SOL OW 77 0.771 1.650 0.934 0.0066 0.0282 0.1428 24SOL HW1 78 0.802 1.732 0.973 1.3887 -0.8168 0.8562 24SOL HW2 79 0.741 1.598 1.008 -0.6954 -0.1769 -0.2878 25SOL OW 80 1.707 4.275 0.425 -0.3442 0.1405 0.3901 25SOL HW1 81 1.689 4.202 0.366 0.0014 0.9669 -0.7459 25SOL HW2 82 1.801 4.270 0.441 -0.5068 -0.3345 1.2164 26SOL OW 83 0.378 1.799 1.494 -0.8080 -0.0769 0.8580 26SOL HW1 84 0.287 1.801 1.465 -0.5990 0.6876 0.2078 26SOL HW2 85 0.387 1.876 1.550 -0.6196 -0.2724 1.0968 27SOL OW 86 1.551 2.151 1.601 0.2690 -0.2470 0.1830 27SOL HW1 87 1.602 2.081 1.641 -1.3926 -0.7366 1.4863 27SOL HW2 88 1.465 2.113 1.586 0.0590 0.7903 -1.3367 28SOL OW 89 0.665 4.963 1.232 -1.0716 -0.1956 -0.6438 28SOL HW1 90 0.584 4.915 1.246 -1.1869 0.4311 0.8719 28SOL HW2 91 0.641 5.055 1.240 -0.2513 0.0034 -0.3686 29SOL OW 92 1.949 4.727 0.866 0.4278 -0.1710 -0.4132 29SOL HW1 93 1.859 4.756 0.849 0.9881 1.5739 -0.4590 29SOL HW2 94 1.951 4.636 0.837 -1.4371 -0.3460 -0.0287 30SOL OW 95 0.472 1.207 0.380 0.1112 0.0476 0.1048 30SOL HW1 96 0.533 1.279 0.395 3.0410 -2.4305 0.1893 30SOL HW2 97 0.517 1.148 0.320 -2.9067 -0.9428 -1.2735 31SOL OW 98 1.165 0.936 0.415 -0.3057 0.3021 -0.1996 31SOL HW1 99 1.248 0.889 0.425 -0.2109 0.5863 0.3948 31SOL HW2 100 1.132 0.908 0.330 -0.4742 -1.2065 0.3412 32SOL OW 101 0.169 1.046 0.800 0.2476 -0.3971 -0.0223 32SOL HW1 102 0.205 1.039 0.712 -0.4607 -1.1392 -0.2475 32SOL HW2 103 0.217 0.981 0.851 1.3071 0.6711 0.3537 33SOL OW 104 1.575 0.984 0.263 0.2515 0.2759 -0.3876 33SOL HW1 105 1.551 0.927 0.336 3.5344 -1.4730 -0.6189 33SOL HW2 106 1.543 0.939 0.185 -2.2300 1.5752 -0.1268 34SOL OW 107 0.609 1.372 0.036 -0.1945 -0.1845 -0.2371 34SOL HW1 108 0.565 1.320 -0.031 -0.8923 0.1508 -0.0343 34SOL HW2 109 0.622 1.310 0.109 0.4314 -0.5073 -0.6155 35SOL OW 110 0.459 4.543 0.220 -0.3311 0.2815 0.0412 35SOL HW1 111 0.488 4.484 0.150 1.2201 0.6415 0.3646 35SOL HW2 112 0.430 4.622 0.174 1.0124 0.6490 -0.1817 36SOL OW 113 2.145 1.573 0.417 -0.1197 -0.6738 0.1656 36SOL HW1 114 2.186 1.544 0.335 0.9777 0.5629 0.2635 36SOL HW2 115 2.186 1.658 0.435 -0.4128 -0.9076 1.9664 37SOL OW 116 1.379 0.751 0.411 -0.4705 -0.2941 -0.3232 37SOL HW1 117 1.383 0.656 0.402 -1.1418 -0.3957 0.4403 37SOL HW2 118 1.416 0.768 0.497 -0.9203 0.0862 -0.2067 38SOL OW 119 1.325 1.188 0.288 0.3261 0.4828 -0.2117 38SOL HW1 120 1.331 1.247 0.363 -1.2378 -0.0911 0.3728 38SOL HW2 121 1.404 1.135 0.292 1.0209 1.5448 0.1092 39SOL OW 122 0.066 2.001 0.863 0.5158 0.0251 -0.1886 39SOL HW1 123 0.015 2.017 0.942 0.9668 0.2708 0.0495 39SOL HW2 124 0.073 1.906 0.858 0.0168 -0.0114 -0.2323 40SOL OW 125 2.186 0.513 0.431 -0.0933 0.0436 -0.3301 40SOL HW1 126 2.176 0.597 0.476 -3.9000 0.2151 -1.4026 40SOL HW2 127 2.232 0.535 0.350 -0.2441 0.9846 -0.1682 41SOL OW 128 1.522 4.557 0.665 0.0116 -0.0088 0.1765 41SOL HW1 129 1.543 4.560 0.571 -1.2220 -2.7463 -0.2121 41SOL HW2 130 1.443 4.612 0.673 0.8551 1.2741 -0.1612 42SOL OW 131 0.347 5.504 1.613 0.6181 0.7320 -0.8268 42SOL HW1 132 0.427 5.504 1.559 1.0324 1.2080 -0.2097 42SOL HW2 133 0.336 5.595 1.639 -0.0520 0.6381 -0.7905 43SOL OW 134 0.771 0.604 0.253 0.1086 -0.4520 0.3981 43SOL HW1 135 0.863 0.594 0.228 0.2647 0.9705 0.3660 43SOL HW2 136 0.760 0.549 0.330 1.1940 0.0416 0.9024 44SOL OW 137 2.122 1.034 0.414 0.3324 0.6925 -0.7224 44SOL HW1 138 2.045 1.087 0.391 -0.0666 -0.1102 -1.2815 44SOL HW2 139 2.194 1.096 0.418 -0.3295 1.4437 -0.2861 45SOL OW 140 0.459 0.446 0.157 -0.4842 -0.3272 0.3346 45SOL HW1 141 0.520 0.426 0.227 0.0047 1.8290 0.5521 45SOL HW2 142 0.490 0.393 0.083 1.3656 0.3558 0.5892 46SOL OW 143 2.026 2.016 0.530 -0.3204 0.2735 -0.3683 46SOL HW1 144 2.004 2.007 0.623 0.1867 0.7154 -0.2007 46SOL HW2 145 1.946 1.991 0.483 0.1017 -2.0912 0.1377 47SOL OW 146 1.932 0.961 0.645 0.3784 -0.0600 1.1336 47SOL HW1 147 1.882 1.039 0.668 -0.9869 -0.6748 0.3072 47SOL HW2 148 1.999 0.991 0.584 -1.6394 0.0870 -1.0519 48SOL OW 149 0.791 4.931 0.985 0.3413 0.7676 0.0437 48SOL HW1 150 0.737 4.936 1.064 -0.4488 1.6799 -0.5381 48SOL HW2 151 0.778 5.015 0.942 0.8357 0.3124 -1.0118 49SOL OW 152 1.498 1.807 0.672 0.0562 0.0184 -0.1038 49SOL HW1 153 1.540 1.887 0.704 1.2770 0.2366 -2.2067 49SOL HW2 154 1.429 1.838 0.613 -1.4895 -0.4223 1.4198 50SOL OW 155 0.311 0.046 0.045 -0.1495 -0.2527 -0.2590 50SOL HW1 156 0.320 0.109 -0.026 -2.0306 -1.6188 -1.7058 50SOL HW2 157 0.238 0.078 0.097 2.3739 1.7466 2.1239 51SOL OW 158 0.429 4.479 0.477 -0.1881 -0.8546 -0.0588 51SOL HW1 159 0.517 4.440 0.470 -0.0937 -0.4708 -1.0743 51SOL HW2 160 0.405 4.500 0.386 0.4440 2.9797 0.6178 52SOL OW 161 0.721 5.515 1.245 0.0910 -0.1746 0.6126 52SOL HW1 162 0.682 5.548 1.164 -2.4749 1.8182 2.6139 52SOL HW2 163 0.814 5.537 1.237 -0.4187 1.4651 -1.0560 53SOL OW 164 1.148 5.185 0.741 -0.1578 0.5106 -0.7294 53SOL HW1 165 1.082 5.116 0.748 0.4756 0.0187 0.3344 53SOL HW2 166 1.179 5.198 0.830 1.6282 0.3307 -1.3198 54SOL OW 167 1.549 5.287 1.636 0.7294 0.0609 0.5099 54SOL HW1 168 1.594 5.361 1.594 -1.2985 0.7547 -0.4583 54SOL HW2 169 1.502 5.244 1.565 -1.8078 0.5693 1.8599 55SOL OW 170 1.241 1.354 1.080 -0.3331 0.0697 0.1954 55SOL HW1 171 1.336 1.364 1.075 -0.3523 0.8450 1.4360 55SOL HW2 172 1.206 1.439 1.053 -0.7128 -0.7224 -1.8734 56SOL OW 173 0.297 4.066 0.825 -0.7226 0.6047 -0.2236 56SOL HW1 174 0.268 4.068 0.734 -1.8747 -0.1162 0.1213 56SOL HW2 175 0.216 4.060 0.876 -0.0368 0.0658 0.8090 57SOL OW 176 1.082 1.523 0.320 -0.3630 0.3636 -0.2687 57SOL HW1 177 1.027 1.577 0.263 0.3782 -1.0103 -2.2811 57SOL HW2 178 1.170 1.534 0.286 0.4314 1.4094 2.0904 58SOL OW 179 0.593 1.595 0.745 -0.2336 0.0027 0.5642 58SOL HW1 180 0.676 1.624 0.784 0.9717 -0.6744 -1.4447 58SOL HW2 181 0.552 1.543 0.814 0.6730 0.9528 1.8401 59SOL OW 182 1.827 1.233 0.657 -0.2581 -0.1881 0.7702 59SOL HW1 183 1.736 1.205 0.667 -0.3233 -0.1854 0.1729 59SOL HW2 184 1.825 1.326 0.679 -0.4394 -0.1342 0.5294 60SOL OW 185 1.003 0.583 0.132 0.0303 0.1608 0.0485 60SOL HW1 186 0.959 0.555 0.052 -1.1474 0.6818 0.5003 60SOL HW2 187 1.078 0.525 0.141 -0.5792 -0.7414 -0.7288 61SOL OW 188 0.648 1.109 0.188 0.0756 -0.4299 -0.1467 61SOL HW1 189 0.744 1.111 0.193 0.0337 -0.4783 0.6670 61SOL HW2 190 0.628 1.030 0.138 0.4436 -0.7628 0.2270 62SOL OW 191 1.354 5.269 1.048 0.2193 -0.0463 0.3439 62SOL HW1 192 1.303 5.190 1.031 -0.8185 0.9817 -1.4537 62SOL HW2 193 1.444 5.238 1.052 -0.3220 -1.5538 1.2742 63SOL OW 194 1.872 4.957 1.588 -0.1328 0.1366 -0.7862 63SOL HW1 195 1.938 4.889 1.599 -0.9173 -0.8177 -1.9829 63SOL HW2 196 1.910 5.018 1.524 0.9390 1.3000 0.9415 64SOL OW 197 1.902 4.668 1.338 1.1377 0.0838 -0.1116 64SOL HW1 198 1.960 4.616 1.282 1.3636 0.6858 -0.4334 64SOL HW2 199 1.927 4.644 1.427 1.4210 -0.1620 -0.2566 65SOL OW 200 0.443 2.442 0.837 0.0579 -1.2591 0.1925 65SOL HW1 201 0.432 2.351 0.810 -0.3428 -1.3234 0.5651 65SOL HW2 202 0.396 2.448 0.920 -2.1143 -0.0745 -1.0987 66SOL OW 203 0.779 1.852 0.389 -0.1061 0.1065 0.3523 66SOL HW1 204 0.814 1.802 0.316 -1.1257 0.2919 -0.2727 66SOL HW2 205 0.719 1.791 0.432 0.2184 0.1152 0.8138 67SOL OW 206 1.153 0.358 0.035 -0.4477 -0.0608 0.0991 67SOL HW1 207 1.095 0.295 -0.006 -0.2411 0.2162 -0.6232 67SOL HW2 208 1.238 0.315 0.039 0.1913 0.9536 -2.3172 68SOL OW 209 2.221 1.748 1.220 -0.0439 -0.6024 -0.1815 68SOL HW1 210 2.194 1.668 1.174 -1.3483 -0.7367 0.8331 68SOL HW2 211 2.151 1.811 1.201 -0.3166 -0.4948 1.1838 69SOL OW 212 0.853 1.986 1.410 -0.1082 0.5518 -0.0871 69SOL HW1 213 0.774 2.030 1.382 0.4525 0.9619 -1.0323 69SOL HW2 214 0.832 1.950 1.497 -0.5116 2.8057 0.7624 70SOL OW 215 2.055 0.607 0.787 -0.2217 0.2085 -0.4185 70SOL HW1 216 2.119 0.672 0.814 1.5305 -0.9327 -1.7608 70SOL HW2 217 2.107 0.531 0.762 -2.1339 -0.9645 -0.9044 71SOL OW 218 1.310 4.881 1.277 0.8421 -0.3353 -0.1555 71SOL HW1 219 1.319 4.861 1.370 -2.1031 -1.3784 -0.0533 71SOL HW2 220 1.321 4.975 1.271 1.2430 -0.2867 1.2348 72SOL OW 221 0.467 5.032 0.663 0.6153 -0.1654 0.4585 72SOL HW1 222 0.516 4.950 0.673 1.6654 0.5454 1.1148 72SOL HW2 223 0.442 5.034 0.571 -2.5033 -2.9993 1.1865 73SOL OW 224 0.392 2.175 1.300 0.3819 0.1645 -0.3848 73SOL HW1 225 0.309 2.220 1.283 1.1251 2.0527 0.9618 73SOL HW2 226 0.396 2.167 1.395 1.6426 -0.1730 -0.4650 74SOL OW 227 1.520 1.188 1.228 0.0488 -0.4438 -0.2244 74SOL HW1 228 1.557 1.253 1.168 0.0136 -0.3972 -0.1956 74SOL HW2 229 1.496 1.114 1.172 1.7463 -1.1553 -0.0242 75SOL OW 230 0.996 0.940 1.168 -0.3551 0.1101 0.5537 75SOL HW1 231 1.069 0.882 1.145 0.5910 1.3193 0.4597 75SOL HW2 232 0.997 1.007 1.099 -1.8480 -0.1330 0.2992 76SOL OW 233 1.131 1.104 0.640 -0.1752 -0.3090 -0.1272 76SOL HW1 234 1.162 1.109 0.549 3.4586 -1.7401 0.9888 76SOL HW2 235 1.095 1.016 0.649 -0.5047 -0.1785 -0.1462 77SOL OW 236 0.359 0.642 0.748 -0.5595 -0.0635 -0.3769 77SOL HW1 237 0.334 0.551 0.768 -0.4160 -0.3722 -1.5336 77SOL HW2 238 0.353 0.647 0.652 -3.0828 1.8765 -0.1386 78SOL OW 239 0.517 2.686 1.268 -0.2504 -0.1481 -0.0059 78SOL HW1 240 0.585 2.680 1.201 -0.3864 0.6691 -0.2168 78SOL HW2 241 0.556 2.741 1.336 0.0263 -1.2830 0.7451 79SOL OW 242 0.948 4.827 0.222 -0.8782 0.1861 -0.6402 79SOL HW1 243 1.001 4.763 0.173 -0.8809 0.9050 -1.5917 79SOL HW2 244 1.013 4.881 0.268 -0.9052 -1.0195 0.8233 80SOL OW 245 1.120 1.048 1.400 -0.7321 0.1863 -0.2299 80SOL HW1 246 1.085 1.019 1.316 -0.5862 -0.9857 0.1108 80SOL HW2 247 1.129 0.968 1.452 0.0268 0.7870 0.5866 81SOL OW 248 0.939 1.431 1.188 0.1668 -0.2640 0.3269 81SOL HW1 249 0.989 1.464 1.263 0.8434 -2.6060 0.9495 81SOL HW2 250 0.998 1.437 1.114 -0.4061 1.7980 0.0314 82SOL OW 251 0.671 1.237 0.621 -0.0042 0.1477 0.4227 82SOL HW1 252 0.661 1.292 0.543 -0.7203 -0.1194 0.3203 82SOL HW2 253 0.759 1.256 0.653 0.7435 -0.6220 -1.1307 83SOL OW 254 1.032 1.498 0.919 -0.8923 0.0605 0.0079 83SOL HW1 255 1.014 1.412 0.880 0.8388 -1.5721 2.6569 83SOL HW2 256 0.957 1.552 0.895 -0.9534 -1.5522 -3.5406 84SOL OW 257 0.985 3.680 0.001 -0.2186 0.3008 0.3025 84SOL HW1 258 1.013 3.771 0.017 -0.3145 -0.0424 2.4573 84SOL HW2 259 1.067 3.632 -0.012 -0.2089 0.8906 -2.0833 85SOL OW 260 0.539 4.848 0.881 0.2094 -0.8576 -0.1301 85SOL HW1 261 0.547 4.787 0.807 0.2269 -1.1584 0.1190 85SOL HW2 262 0.628 4.860 0.912 0.3937 0.6030 -1.2357 86SOL OW 263 0.980 4.933 0.750 0.1981 -0.1071 0.0925 86SOL HW1 264 0.971 4.841 0.725 -3.2016 0.6786 -1.6776 86SOL HW2 265 1.001 4.931 0.843 -3.0595 -2.5853 0.8007 87SOL OW 266 1.358 4.621 1.058 0.0194 -0.2267 0.0450 87SOL HW1 267 1.312 4.622 1.142 1.2702 -0.0485 0.7429 87SOL HW2 268 1.447 4.651 1.080 0.4289 -0.4690 -1.2886 88SOL OW 269 1.232 5.462 1.173 0.5858 -0.4485 0.6312 88SOL HW1 270 1.259 5.387 1.121 0.8093 -0.7174 1.1319 88SOL HW2 271 1.244 5.434 1.264 -1.8194 -0.7583 0.8817 89SOL OW 272 0.938 5.068 1.245 -0.1153 0.1114 -0.3990 89SOL HW1 273 0.844 5.065 1.258 -0.2453 -1.5476 -1.6831 89SOL HW2 274 0.965 5.152 1.282 -1.8688 -0.1092 1.3549 90SOL OW 275 1.557 4.993 0.658 -0.4220 0.1441 -0.8066 90SOL HW1 276 1.617 5.034 0.595 -0.7006 -0.1717 -1.2724 90SOL HW2 277 1.614 4.943 0.716 -0.3630 -1.3072 -2.1164 91SOL OW 278 0.910 1.325 0.388 -0.4056 0.4777 0.5604 91SOL HW1 279 0.980 1.388 0.370 0.6646 -0.3396 1.7792 91SOL HW2 280 0.941 1.244 0.349 -1.3518 0.4692 -0.1780 92SOL OW 281 1.856 1.566 0.391 0.2213 -0.6804 0.4689 92SOL HW1 282 1.951 1.559 0.384 0.2026 -1.0098 0.5217 92SOL HW2 283 1.823 1.517 0.316 0.1175 0.5902 -0.3086 93SOL OW 284 0.659 0.909 0.468 0.4266 -0.3571 0.4180 93SOL HW1 285 0.727 0.954 0.417 1.0421 0.4193 1.9339 93SOL HW2 286 0.625 0.975 0.527 -1.4675 -0.8285 -0.1274 94SOL OW 287 0.795 5.438 1.612 -0.1743 0.2241 -0.1983 94SOL HW1 288 0.711 5.480 1.630 -0.7744 -0.8563 -0.4319 94SOL HW2 289 0.808 5.448 1.518 0.4144 1.2241 -0.0094 95SOL OW 290 2.197 5.038 0.670 0.2924 0.1970 -0.1289 95SOL HW1 291 2.209 5.087 0.588 -1.8294 0.4062 -0.3339 95SOL HW2 292 2.269 4.974 0.670 1.1442 1.1352 -1.4633 96SOL OW 293 1.245 1.288 1.504 0.4654 0.8051 -0.5677 96SOL HW1 294 1.226 1.282 1.598 -0.4231 2.3282 -0.6421 96SOL HW2 295 1.191 1.219 1.465 -0.7732 1.5601 -0.1901 97SOL OW 296 0.417 0.737 0.131 0.5914 -0.1974 -0.1010 97SOL HW1 297 0.431 0.644 0.114 0.2983 -0.4603 1.0930 97SOL HW2 298 0.395 0.742 0.224 -0.5757 0.9422 -0.4305 98SOL OW 299 0.546 5.199 1.008 0.5161 -0.7252 0.3723 98SOL HW1 300 0.575 5.214 0.918 -0.1159 1.2020 0.4796 98SOL HW2 301 0.486 5.125 1.001 0.0646 -0.2592 -0.8839 99SOL OW 302 0.991 1.287 0.761 0.1812 -0.1234 -0.2171 99SOL HW1 303 0.989 1.353 0.691 -0.4416 0.2278 0.1259 99SOL HW2 304 1.041 1.215 0.725 0.6288 0.4291 -0.7051 100SOL OW 305 0.028 0.916 1.094 0.0695 0.2213 -0.3323 100SOL HW1 306 0.033 0.840 1.152 1.2965 1.2296 0.8996 100SOL HW2 307 0.114 0.920 1.052 0.4375 1.6268 0.5169 101SOL OW 308 1.602 5.151 1.044 -0.1955 -0.4076 -0.0070 101SOL HW1 309 1.656 5.105 1.109 0.9846 1.1751 0.1527 101SOL HW2 310 1.646 5.135 0.961 -0.0255 0.0558 -0.0081 102SOL OW 311 0.299 1.101 0.571 0.0284 0.1531 0.0252 102SOL HW1 312 0.363 1.142 0.513 0.0395 -2.2216 -1.6743 102SOL HW2 313 0.352 1.054 0.636 0.0054 -0.8623 -0.6934 103SOL OW 314 0.769 0.788 0.813 -0.0489 0.5418 0.2090 103SOL HW1 315 0.762 0.755 0.723 -0.1902 -0.0892 0.4533 103SOL HW2 316 0.844 0.742 0.850 -1.3416 -0.8517 1.1285 104SOL OW 317 1.236 1.230 0.044 0.0612 -0.1215 0.0647 104SOL HW1 318 1.263 1.220 0.136 -1.7240 -1.9587 0.3971 104SOL HW2 319 1.169 1.298 0.045 -1.6335 -1.7985 0.4406 105SOL OW 320 0.121 0.592 0.201 0.5535 -0.2616 -0.2090 105SOL HW1 321 0.170 0.590 0.283 1.0173 -1.4234 -0.5040 105SOL HW2 322 0.109 0.500 0.178 -0.6571 0.0453 -0.8026 106SOL OW 323 1.513 0.769 0.866 0.1397 0.2874 -0.1497 106SOL HW1 324 1.452 0.771 0.940 -0.1110 -0.9896 -0.3169 106SOL HW2 325 1.584 0.713 0.894 0.5014 0.5482 -0.5312 107SOL OW 326 2.171 1.711 1.473 0.4717 0.2083 0.6620 107SOL HW1 327 2.247 1.664 1.508 1.0173 0.2263 -0.4880 107SOL HW2 328 2.190 1.722 1.380 -0.7293 0.6284 0.4569 108SOL OW 329 0.336 0.888 1.215 -0.4399 0.1770 -0.2285 108SOL HW1 330 0.394 0.884 1.291 0.2685 0.2186 -0.7694 108SOL HW2 331 0.341 0.979 1.185 0.3219 -0.1659 -1.1412 109SOL OW 332 0.132 0.464 0.614 -0.5417 0.0512 0.5759 109SOL HW1 333 0.197 0.467 0.543 -0.7177 -1.0922 0.3647 109SOL HW2 334 0.149 0.381 0.659 -1.6807 -0.1237 0.6901 110SOL OW 335 0.696 4.831 1.468 -0.4850 0.1297 0.6653 110SOL HW1 336 0.619 4.775 1.463 -1.2596 1.0006 2.6278 110SOL HW2 337 0.683 4.896 1.399 -1.1735 -0.1339 0.5433 111SOL OW 338 0.557 1.187 0.859 -0.2507 0.0282 -0.0871 111SOL HW1 339 0.543 1.275 0.893 -1.4200 0.4801 -1.7039 111SOL HW2 340 0.590 1.200 0.770 -0.6163 -1.1534 -0.4054 112SOL OW 341 1.334 0.444 0.544 -0.1118 -0.0526 0.0339 112SOL HW1 342 1.285 0.480 0.618 1.4258 -0.0610 1.0683 112SOL HW2 343 1.413 0.407 0.583 -0.9945 -3.3120 -1.1699 113SOL OW 344 1.173 4.654 0.120 -0.3395 0.2633 -0.3804 113SOL HW1 345 1.254 4.701 0.099 0.8129 -2.4415 -2.0765 113SOL HW2 346 1.183 4.628 0.211 0.7389 -0.1241 -0.5999 114SOL OW 347 0.748 4.619 0.820 -0.3504 -0.0503 -0.8003 114SOL HW1 348 0.819 4.587 0.765 -0.6756 -0.1789 -1.1424 114SOL HW2 349 0.717 4.541 0.867 -0.5096 -0.0595 -0.9224 115SOL OW 350 2.216 5.394 1.306 -0.4469 -0.2168 -0.5290 115SOL HW1 351 2.240 5.302 1.292 -0.0267 -0.0944 -0.6178 115SOL HW2 352 2.277 5.424 1.374 -1.5730 -0.4230 0.5732 116SOL OW 353 0.628 5.220 1.257 0.5954 0.0365 -0.2671 116SOL HW1 354 0.622 5.229 1.162 -1.1221 -0.2346 -0.1871 116SOL HW2 355 0.625 5.310 1.290 -0.4806 0.0354 -0.3717 117SOL OW 356 0.598 4.245 0.700 0.5710 -0.5039 0.7357 117SOL HW1 357 0.524 4.229 0.642 0.8226 1.7223 -0.2341 117SOL HW2 358 0.561 4.247 0.788 -0.5539 0.8535 0.2288 118SOL OW 359 2.265 4.612 0.545 -0.0646 0.0147 -0.5284 118SOL HW1 360 2.198 4.578 0.603 -0.6595 0.3115 -1.0446 118SOL HW2 361 2.319 4.536 0.523 -1.9831 -0.8044 -2.5050 119SOL OW 362 1.515 4.862 1.084 -0.5727 -0.2525 -0.0785 119SOL HW1 363 1.430 4.847 1.126 -0.4808 1.4622 0.7652 119SOL HW2 364 1.578 4.854 1.156 -0.1832 0.1701 -0.3709 120SOL OW 365 1.235 0.917 0.890 0.0258 0.6311 0.2746 120SOL HW1 366 1.205 0.893 0.802 -0.9821 1.4850 0.3910 120SOL HW2 367 1.160 0.960 0.931 -0.4994 -2.4540 2.6381 121SOL OW 368 1.481 0.576 0.152 -1.0054 -0.3225 -0.2898 121SOL HW1 369 1.529 0.658 0.140 0.6393 -0.9338 2.0595 121SOL HW2 370 1.454 0.551 0.063 -1.3743 2.6637 -1.0333 122SOL OW 371 0.703 0.823 0.090 0.8076 0.3073 -0.3731 122SOL HW1 372 0.641 0.760 0.052 0.3143 0.9571 -0.6434 122SOL HW2 373 0.738 0.778 0.167 1.2968 -0.7365 -1.2073 123SOL OW 374 2.301 5.109 1.382 0.0818 -0.1041 -0.1081 123SOL HW1 375 2.379 5.120 1.327 1.5012 -0.2471 1.8841 123SOL HW2 376 2.330 5.129 1.470 -1.6525 -2.1212 0.9433 124SOL OW 377 1.787 0.146 0.147 1.1878 0.1718 -0.2361 124SOL HW1 378 1.780 0.239 0.168 -1.7941 -0.2092 0.4854 124SOL HW2 379 1.812 0.105 0.230 1.1703 0.1503 -0.2418 125SOL OW 380 1.029 1.139 1.005 -0.0221 0.1536 -0.3397 125SOL HW1 381 0.994 1.177 0.924 -1.8660 1.5180 1.0533 125SOL HW2 382 1.080 1.210 1.044 -0.6959 0.1255 0.6094 126SOL OW 383 0.086 1.353 0.892 -0.0909 -0.3044 0.0373 126SOL HW1 384 0.111 1.376 0.802 0.5983 -1.3305 -0.0336 126SOL HW2 385 0.105 1.259 0.899 -1.7422 -0.6009 0.7139 127SOL OW 386 2.306 4.883 1.204 0.1514 -0.2277 0.6068 127SOL HW1 387 2.292 4.947 1.273 -1.1476 3.1235 -2.6928 127SOL HW2 388 2.220 4.872 1.164 1.6224 0.7339 -2.9041 128SOL OW 389 2.173 4.243 0.118 0.3906 0.4815 -0.2926 128SOL HW1 390 2.102 4.244 0.054 -1.1844 -2.7659 1.3766 128SOL HW2 391 2.131 4.265 0.201 1.6260 0.0682 0.4570 129SOL OW 392 1.948 2.834 1.433 0.4013 -0.2710 0.0980 129SOL HW1 393 1.876 2.888 1.466 0.6920 0.4256 -0.3808 129SOL HW2 394 1.922 2.812 1.343 1.7359 1.7821 -0.8355 130SOL OW 395 0.661 1.476 1.226 -0.0498 0.0860 -0.1343 130SOL HW1 396 0.757 1.467 1.226 -0.0830 -0.2593 0.4535 130SOL HW2 397 0.644 1.550 1.283 -0.1656 -0.2167 0.2266 131SOL OW 398 0.606 1.657 1.419 -0.1275 0.5930 0.1171 131SOL HW1 399 0.678 1.696 1.469 -0.7787 -1.7695 3.0118 131SOL HW2 400 0.530 1.711 1.441 0.3843 1.9484 -1.4480 132SOL OW 401 0.529 5.560 1.419 0.2388 -0.0212 -0.0473 132SOL HW1 402 0.590 5.544 1.347 -1.8032 -0.0860 -1.7845 132SOL HW2 403 0.538 5.654 1.437 -0.3840 0.3065 -1.4252 133SOL OW 404 0.309 5.038 1.258 -0.3467 -0.4327 0.4405 133SOL HW1 405 0.337 5.121 1.219 2.1014 -2.0325 -1.2511 133SOL HW2 406 0.268 4.990 1.186 0.8704 -1.8711 0.6854 134SOL OW 407 0.891 4.659 1.358 -0.1446 0.0703 0.4679 134SOL HW1 408 0.881 4.683 1.266 1.6020 2.1753 0.7801 134SOL HW2 409 0.812 4.692 1.400 -0.9555 -0.9146 -0.2909 135SOL OW 410 0.015 4.687 0.138 -0.2718 0.0938 0.2253 135SOL HW1 411 -0.060 4.702 0.196 1.8221 0.6509 2.8611 135SOL HW2 412 0.045 4.599 0.160 -0.4093 -0.2970 -1.1411 136SOL OW 413 1.873 5.151 1.385 0.1295 -0.4112 0.2307 136SOL HW1 414 1.923 5.204 1.322 1.0486 -0.4645 0.9037 136SOL HW2 415 1.813 5.213 1.427 -0.6470 -0.4219 -0.8647 137SOL OW 416 1.186 4.839 0.959 0.2226 0.0403 -0.8361 137SOL HW1 417 1.243 4.771 0.996 0.5054 1.0401 0.5697 137SOL HW2 418 1.105 4.832 1.009 0.2720 0.7653 -0.6512 138SOL OW 419 2.305 1.224 0.399 0.0835 -0.2038 0.3826 138SOL HW1 420 2.399 1.213 0.382 -0.4067 -0.0251 -2.5296 138SOL HW2 421 2.287 1.315 0.374 -0.8940 -0.2751 0.8193 139SOL OW 422 0.747 0.676 0.577 0.1344 0.0124 -0.0320 139SOL HW1 423 0.819 0.643 0.525 0.1435 -0.4322 0.2628 139SOL HW2 424 0.709 0.746 0.524 1.1169 0.6086 0.0527 140SOL OW 425 2.081 1.116 1.316 -0.5228 0.8155 -0.2248 140SOL HW1 426 2.161 1.145 1.273 -0.5340 -1.0735 -1.5500 140SOL HW2 427 2.095 1.137 1.408 1.7996 -0.0990 -0.3344 141SOL OW 428 1.505 1.372 1.461 -0.4700 -0.1330 -0.9342 141SOL HW1 429 1.415 1.339 1.458 -0.0047 -1.6056 0.6371 141SOL HW2 430 1.549 1.326 1.389 -0.4100 -1.1747 -0.2420 142SOL OW 431 1.512 0.883 0.612 0.4020 0.1518 0.7046 142SOL HW1 432 1.508 0.841 0.698 -2.9993 1.5640 1.2916 142SOL HW2 433 1.513 0.977 0.631 -1.1405 0.4874 -0.8078 143SOL OW 434 1.736 1.684 1.204 0.0242 0.0532 -0.4794 143SOL HW1 435 1.765 1.742 1.133 0.9395 -0.0460 -0.1865 143SOL HW2 436 1.640 1.686 1.198 0.0531 1.4112 -0.6220 144SOL OW 437 1.027 1.764 0.695 -0.2658 0.2822 -0.1020 144SOL HW1 438 0.935 1.784 0.708 -0.0887 0.3188 1.1706 144SOL HW2 439 1.071 1.805 0.770 0.9084 1.3023 -1.3499 145SOL OW 440 2.328 1.176 1.208 0.6260 -0.3199 -0.2712 145SOL HW1 441 2.363 1.150 1.293 -0.0731 -0.0282 0.1045 145SOL HW2 442 2.339 1.099 1.153 1.7343 -0.2764 -0.1163 146SOL OW 443 0.601 0.348 0.355 -0.3793 -0.2851 -0.1412 146SOL HW1 444 0.683 0.374 0.398 -0.6745 -0.0993 0.3049 146SOL HW2 445 0.600 0.253 0.361 0.8085 -0.4278 -1.9635 147SOL OW 446 1.375 4.319 0.802 -0.5222 0.1347 0.7270 147SOL HW1 447 1.356 4.296 0.711 2.6227 -1.6612 0.4842 147SOL HW2 448 1.421 4.402 0.796 0.5530 -0.4649 0.5949 148SOL OW 449 1.410 1.377 0.470 -0.7683 -0.2220 0.3073 148SOL HW1 450 1.373 1.417 0.549 -3.7966 -0.0702 -1.1585 148SOL HW2 451 1.470 1.444 0.437 -0.1313 0.0682 2.0041 149SOL OW 452 1.078 0.829 0.664 -0.0485 0.0441 0.0909 149SOL HW1 453 1.110 0.741 0.685 -0.6341 -0.3637 -0.6969 149SOL HW2 454 1.041 0.820 0.576 -1.2745 0.7752 0.5244 150SOL OW 455 0.415 5.791 1.644 0.9997 -0.0130 0.2422 150SOL HW1 456 0.468 5.854 1.693 1.2820 1.0365 -1.3850 150SOL HW2 457 0.337 5.841 1.618 1.0181 -0.4637 -0.6771 151SOL OW 458 1.755 2.235 1.451 0.0160 0.1968 -0.1803 151SOL HW1 459 1.671 2.231 1.497 -0.8465 -1.1899 -1.8688 151SOL HW2 460 1.739 2.294 1.377 0.5787 0.0616 -0.4120 152SOL OW 461 0.052 4.399 0.922 0.1806 0.3094 -0.3182 152SOL HW1 462 0.002 4.480 0.933 -0.4178 -0.2564 1.2735 152SOL HW2 463 -0.013 4.334 0.897 0.5223 0.1195 -0.7081 153SOL OW 464 0.097 4.870 0.927 -0.2482 -0.0421 -0.6523 153SOL HW1 465 0.042 4.798 0.959 0.4456 -0.1641 0.2746 153SOL HW2 466 0.062 4.947 0.970 -0.1145 -0.0253 -0.5741 154SOL OW 467 0.573 1.233 1.289 -0.4391 -0.4267 0.1557 154SOL HW1 468 0.612 1.217 1.375 -2.6318 -0.3737 1.1653 154SOL HW2 469 0.615 1.314 1.259 -0.0225 -0.1809 1.3698 155SOL OW 470 0.216 2.542 1.066 0.0342 0.0848 0.1750 155SOL HW1 471 0.218 2.463 1.120 0.8400 0.7640 1.1596 155SOL HW2 472 0.234 2.613 1.128 0.8481 0.8790 -0.9648 156SOL OW 473 2.120 1.370 1.550 -0.2462 0.5068 -0.0840 156SOL HW1 474 2.026 1.372 1.532 -0.5440 1.6092 1.5830 156SOL HW2 475 2.133 1.290 1.601 -0.6278 1.4964 1.5804 157SOL OW 476 1.299 2.054 1.548 -0.1075 -0.3993 0.4651 157SOL HW1 477 1.274 1.976 1.499 -0.8417 0.5066 -0.6140 157SOL HW2 478 1.237 2.121 1.519 -0.9663 -0.0190 3.0878 158SOL OW 479 1.296 1.466 0.724 -0.5339 0.4295 0.2568 158SOL HW1 480 1.331 1.415 0.797 -0.6329 0.1856 0.1333 158SOL HW2 481 1.201 1.464 0.736 -0.5514 0.3766 0.1108 159SOL OW 482 1.311 4.793 0.687 -0.0582 -0.5965 -0.4242 159SOL HW1 483 1.365 4.871 0.678 -1.3540 0.1736 -1.5828 159SOL HW2 484 1.254 4.812 0.762 1.4374 -1.5266 0.9855 160SOL OW 485 0.893 1.746 0.185 0.0740 -0.5088 -0.8182 160SOL HW1 486 0.979 1.762 0.147 -0.2950 -0.2401 -1.5500 160SOL HW2 487 0.839 1.719 0.111 -0.9691 1.2140 -0.6946 161SOL OW 488 1.520 5.447 1.403 -0.0980 -0.5811 -0.1109 161SOL HW1 489 1.587 5.437 1.335 -0.4447 -1.0129 -0.3930 161SOL HW2 490 1.513 5.541 1.416 -0.3360 -0.4716 -0.9948 162SOL OW 491 0.231 1.511 0.411 0.5865 0.2203 -0.4983 162SOL HW1 492 0.302 1.558 0.368 0.0673 0.9131 -0.6179 162SOL HW2 493 0.211 1.438 0.352 2.1046 -0.7592 0.2059 163SOL OW 494 1.377 0.209 0.084 -0.0783 -0.4796 0.0041 163SOL HW1 495 1.440 0.234 0.016 0.2507 -0.8268 0.1816 163SOL HW2 496 1.421 0.234 0.166 -0.5358 0.0763 0.0792 164SOL OW 497 0.326 4.611 0.905 -0.8941 -0.4939 -0.2358 164SOL HW1 498 0.298 4.628 0.815 2.8227 1.5291 -1.0737 164SOL HW2 499 0.297 4.689 0.953 -2.3818 -1.3239 0.2308 165SOL OW 500 1.462 1.607 1.285 -0.5407 -0.8040 -0.5754 165SOL HW1 501 1.472 1.545 1.357 -1.1678 0.5062 0.6597 165SOL HW2 502 1.447 1.691 1.328 -2.4044 -0.2660 -2.2541 166SOL OW 503 0.083 4.844 0.654 -0.5413 -0.1879 -0.6277 166SOL HW1 504 0.066 4.852 0.748 -0.3997 1.2303 -0.7165 166SOL HW2 505 0.045 4.760 0.630 0.5729 -1.1467 0.9541 167SOL OW 506 1.549 1.180 0.600 -0.6569 0.0090 -0.2148 167SOL HW1 507 1.496 1.199 0.677 0.3188 1.0065 0.2238 167SOL HW2 508 1.514 1.238 0.532 0.7173 1.6601 0.4467 168SOL OW 509 1.959 4.748 0.391 0.2415 0.1500 -0.3212 168SOL HW1 510 1.980 4.656 0.406 -2.2284 -0.3988 -0.0316 168SOL HW2 511 1.977 4.790 0.475 0.0298 -0.3415 -0.0225 169SOL OW 512 0.917 1.762 1.128 -0.2243 -0.4583 0.0193 169SOL HW1 513 0.994 1.707 1.147 -1.6205 -2.2831 0.4891 169SOL HW2 514 0.912 1.822 1.202 1.9275 1.0081 -1.0077 170SOL OW 515 0.806 1.798 1.610 -0.3164 -0.0387 -0.6398 170SOL HW1 516 0.890 1.811 1.654 -0.0591 -1.4039 -0.7304 170SOL HW2 517 0.758 1.737 1.665 -1.3711 0.9458 -0.4456 171SOL OW 518 1.425 0.971 1.092 0.2227 -0.3822 -0.0781 171SOL HW1 519 1.413 0.949 0.999 -0.8847 1.6064 -0.4331 171SOL HW2 520 1.336 0.970 1.128 0.8983 -3.7356 1.5916 172SOL OW 521 1.571 4.755 0.429 -0.1461 -0.0133 -0.7015 172SOL HW1 522 1.645 4.769 0.489 -0.1748 -0.7556 -0.4886 172SOL HW2 523 1.560 4.839 0.385 0.0564 0.4642 0.1390 173SOL OW 524 0.026 0.648 0.744 0.0142 -0.6912 0.4222 173SOL HW1 525 0.087 0.589 0.699 0.8874 -0.7161 1.6328 173SOL HW2 526 -0.008 0.704 0.674 0.3342 -1.6137 -0.4942 174SOL OW 527 1.046 3.876 0.544 0.0221 -0.4873 -0.6858 174SOL HW1 528 1.124 3.910 0.588 1.0159 -1.1047 -1.9791 174SOL HW2 529 1.046 3.919 0.459 -1.1778 -0.3172 -0.6005 175SOL OW 530 1.700 5.585 1.626 -0.1850 -0.3735 0.2394 175SOL HW1 531 1.747 5.582 1.543 -0.4531 -2.7237 0.1710 175SOL HW2 532 1.622 5.636 1.607 1.0010 1.2725 -0.3116 176SOL OW 533 2.283 0.340 0.137 0.4337 -0.0180 -0.2431 176SOL HW1 534 2.203 0.332 0.085 1.1273 1.9971 -1.6780 176SOL HW2 535 2.265 0.291 0.216 -1.2839 -1.7396 -1.6687 177SOL OW 536 0.632 0.939 1.002 -0.1621 0.2660 0.5275 177SOL HW1 537 0.679 0.892 0.933 1.4720 0.6816 1.3379 177SOL HW2 538 0.626 1.029 0.969 -1.1499 0.0317 0.0519 178SOL OW 539 0.327 1.673 1.089 -0.0083 -0.6023 -0.7393 178SOL HW1 540 0.281 1.754 1.109 -1.5197 -1.6835 0.2238 178SOL HW2 541 0.295 1.610 1.153 0.4914 -2.2058 -2.0250 179SOL OW 542 2.090 4.452 1.269 0.0117 0.4102 -0.3842 179SOL HW1 543 2.104 4.375 1.325 -0.8560 1.3199 1.0978 179SOL HW2 544 2.067 4.415 1.183 -0.8377 -0.9830 0.4307 180SOL OW 545 0.689 5.157 0.768 -0.4128 0.2250 0.1631 180SOL HW1 546 0.700 5.227 0.703 0.8835 0.8810 1.0713 180SOL HW2 547 0.607 5.115 0.744 0.7219 -0.3980 -2.7386 181SOL OW 548 1.514 1.892 1.336 0.5187 0.7809 -0.3468 181SOL HW1 549 1.505 1.926 1.424 1.2266 -0.0463 0.0506 181SOL HW2 550 1.607 1.901 1.316 0.4656 0.4018 -0.7715 182SOL OW 551 2.327 5.122 0.947 0.3084 0.1058 -0.2451 182SOL HW1 552 2.306 5.205 0.989 -0.8078 0.5360 -1.6309 182SOL HW2 553 2.353 5.146 0.858 0.0865 -1.0122 -0.6179 183SOL OW 554 0.293 0.507 0.424 0.6001 0.3044 -0.2391 183SOL HW1 555 0.356 0.579 0.424 2.0629 -0.9451 0.1657 183SOL HW2 556 0.304 0.466 0.338 0.4057 0.0333 -0.1365 184SOL OW 557 1.152 4.610 1.282 -0.5249 -0.1427 -0.2686 184SOL HW1 558 1.112 4.619 1.368 -0.0536 1.3819 -0.2030 184SOL HW2 559 1.082 4.632 1.220 0.0568 1.9726 -0.1722 185SOL OW 560 0.344 4.992 0.986 -0.4168 -0.2721 -0.5045 185SOL HW1 561 0.409 4.930 0.954 0.4802 0.5664 -0.3284 185SOL HW2 562 0.272 4.987 0.922 0.1340 -0.6756 -1.0937 186SOL OW 563 0.666 1.398 0.410 -0.1976 0.0795 -0.4106 186SOL HW1 564 0.753 1.365 0.391 -0.5223 -1.2191 0.3645 186SOL HW2 565 0.678 1.493 0.418 0.9103 0.0455 -1.5540 187SOL OW 566 0.379 1.435 1.543 0.0113 0.3941 0.0001 187SOL HW1 567 0.428 1.394 1.472 0.3942 -0.1034 0.5536 187SOL HW2 568 0.409 1.526 1.544 -0.6187 0.6261 -1.0272 188SOL OW 569 0.313 1.421 1.253 0.4271 0.0437 0.2070 188SOL HW1 570 0.287 1.386 1.167 -1.3333 -0.6880 1.0182 188SOL HW2 571 0.406 1.401 1.260 0.9548 1.4875 -2.1930 189SOL OW 572 0.974 4.804 1.131 -0.6714 0.5536 -0.3290 189SOL HW1 573 0.918 4.824 1.056 -0.8170 1.4931 0.0245 189SOL HW2 574 0.973 4.884 1.183 0.4857 0.3504 0.0107 190SOL OW 575 1.974 4.181 1.444 0.2479 0.3354 0.7439 190SOL HW1 576 1.961 4.123 1.369 -0.3333 1.3697 0.0492 190SOL HW2 577 2.067 4.171 1.465 0.5813 0.5967 -0.5636 191SOL OW 578 0.200 0.869 0.423 0.2933 -0.0883 0.0393 191SOL HW1 579 0.166 0.886 0.336 2.0152 0.1329 -0.5994 191SOL HW2 580 0.209 0.955 0.463 -1.4537 -0.2515 0.8176 192SOL OW 581 1.089 1.494 1.414 -0.3287 -0.0919 -0.3808 192SOL HW1 582 1.014 1.507 1.471 1.7475 2.3985 1.8738 192SOL HW2 583 1.141 1.426 1.456 -0.5059 -0.6534 -1.0683 193SOL OW 584 0.565 3.457 1.076 -0.0924 -0.2509 0.2188 193SOL HW1 585 0.527 3.373 1.050 -0.6271 -0.1043 0.5253 193SOL HW2 586 0.656 3.436 1.098 -0.0574 -0.6432 -0.2750 194SOL OW 587 1.813 3.723 0.336 0.4683 0.1603 0.0056 194SOL HW1 588 1.857 3.722 0.251 -0.9466 0.8671 -0.7381 194SOL HW2 589 1.735 3.670 0.323 1.0037 -0.9689 1.2898 195SOL OW 590 1.372 2.545 0.367 -0.0480 -0.1078 0.2539 195SOL HW1 591 1.380 2.546 0.272 0.5171 1.5083 0.3144 195SOL HW2 592 1.312 2.616 0.387 0.1401 -0.1970 1.1422 196SOL OW 593 1.135 1.780 0.057 -0.6135 0.3525 0.3951 196SOL HW1 594 1.197 1.722 0.102 1.0309 0.6835 -1.4163 196SOL HW2 595 1.180 1.864 0.054 -0.9693 0.4730 -1.3774 197SOL OW 596 1.338 2.025 0.287 -0.0538 0.5193 -0.1105 197SOL HW1 597 1.428 2.029 0.321 1.0486 0.4024 -2.9735 197SOL HW2 598 1.287 1.986 0.358 2.3992 -0.6469 1.0282 198SOL OW 599 1.143 2.817 1.013 0.3802 0.0248 0.0939 198SOL HW1 600 1.172 2.726 1.023 -1.1722 -0.4903 -0.0314 198SOL HW2 601 1.175 2.843 0.927 -1.7571 -1.3914 -1.1544 199SOL OW 602 1.614 2.745 1.434 -0.1071 0.6891 0.0558 199SOL HW1 603 1.576 2.813 1.488 0.1724 2.0701 -1.4569 199SOL HW2 604 1.618 2.783 1.346 0.0697 -1.2565 -0.8101 200SOL OW 605 1.080 2.335 0.466 0.2501 0.0950 -0.3978 200SOL HW1 606 1.009 2.273 0.447 -0.2967 0.8878 -0.9728 200SOL HW2 607 1.035 2.417 0.488 0.9805 0.6677 -1.0004 201SOL OW 608 0.229 1.230 0.290 0.1852 -0.3064 0.2796 201SOL HW1 609 0.229 1.247 0.196 -0.6452 -0.7483 0.2047 201SOL HW2 610 0.321 1.217 0.312 0.5396 1.3485 -0.1997 202SOL OW 611 2.128 2.772 0.782 0.2166 0.3496 0.5512 202SOL HW1 612 2.185 2.731 0.848 2.3856 0.9433 -0.8992 202SOL HW2 613 2.107 2.701 0.722 -0.0696 0.2723 0.7404 203SOL OW 614 2.116 3.411 1.002 -0.2933 -0.0087 0.5462 203SOL HW1 615 2.184 3.473 0.979 0.4808 -1.1772 -0.3212 203SOL HW2 616 2.050 3.420 0.933 -0.1019 -0.2811 0.3300 204SOL OW 617 1.788 1.416 0.178 -0.1072 0.1349 0.0535 204SOL HW1 618 1.768 1.323 0.188 1.0892 0.0604 1.8454 204SOL HW2 619 1.826 1.422 0.090 0.4101 -1.1760 0.1721 205SOL OW 620 1.628 2.016 0.746 0.0687 -0.3920 0.1206 205SOL HW1 621 1.646 2.047 0.835 2.3601 -1.1721 -0.0510 205SOL HW2 622 1.714 1.994 0.710 -0.8983 -0.7319 -2.0576 206SOL OW 623 0.159 4.418 0.174 0.2234 -0.1578 0.1210 206SOL HW1 624 0.246 4.381 0.183 0.2148 0.1582 1.5570 206SOL HW2 625 0.108 4.376 0.243 -0.3558 0.8492 0.3085 207SOL OW 626 0.304 2.408 0.256 -0.0267 -0.4685 0.8052 207SOL HW1 627 0.376 2.362 0.299 0.2238 -0.3970 0.4595 207SOL HW2 628 0.346 2.481 0.211 -0.0482 -1.7480 -1.2913 208SOL OW 629 0.151 2.676 0.721 -0.9600 0.6896 0.2866 208SOL HW1 630 0.087 2.682 0.792 -0.4865 0.8721 0.7038 208SOL HW2 631 0.216 2.742 0.742 0.3857 -0.8131 0.9135 209SOL OW 632 0.737 3.703 1.600 -0.2562 -0.2403 0.4387 209SOL HW1 633 0.674 3.680 1.532 -0.1997 -0.6055 0.5101 209SOL HW2 634 0.685 3.743 1.669 -0.1637 1.2088 -0.3264 210SOL OW 635 1.389 2.413 0.092 -0.1280 -0.5132 0.5027 210SOL HW1 636 1.317 2.350 0.101 -1.7472 1.4836 1.7552 210SOL HW2 637 1.348 2.490 0.053 1.4788 0.4217 0.6579 211SOL OW 638 1.872 2.505 1.331 0.0152 0.5402 0.0381 211SOL HW1 639 1.884 2.593 1.296 -0.6451 0.7851 0.4191 211SOL HW2 640 1.777 2.497 1.344 -0.2218 -1.1300 -2.3496 212SOL OW 641 1.159 4.620 1.557 0.0450 -0.0635 0.3137 212SOL HW1 642 1.156 4.528 1.581 0.6205 0.3399 1.9297 212SOL HW2 643 1.164 4.667 1.640 3.4923 1.2714 -0.5782 213SOL OW 644 1.636 2.718 0.384 0.3728 0.2188 -0.6149 213SOL HW1 645 1.630 2.631 0.422 -0.3954 0.7782 0.5757 213SOL HW2 646 1.553 2.730 0.338 1.2216 -0.3797 -2.3253 214SOL OW 647 2.099 2.736 0.057 -0.5130 -0.6273 -0.2997 214SOL HW1 648 2.014 2.694 0.065 -1.1096 0.4626 -0.8218 214SOL HW2 649 2.133 2.705 -0.027 0.2633 -2.2241 0.5901 215SOL OW 650 0.559 3.438 0.265 0.3838 -0.1930 -0.5126 215SOL HW1 651 0.522 3.397 0.187 0.9316 -0.5671 -0.5777 215SOL HW2 652 0.505 3.516 0.280 -0.6306 -0.9284 -0.4072 216SOL OW 653 1.381 2.963 1.164 0.1895 0.1716 -0.7360 216SOL HW1 654 1.418 2.910 1.094 0.2632 0.5324 -0.9738 216SOL HW2 655 1.287 2.963 1.146 0.2972 0.9362 -1.3047 217SOL OW 656 0.805 2.132 0.809 0.0739 0.2619 0.0001 217SOL HW1 657 0.808 2.054 0.753 0.1304 0.4389 -0.2441 217SOL HW2 658 0.712 2.144 0.828 0.1821 -0.7079 1.2242 218SOL OW 659 0.528 2.952 0.595 0.1571 -0.2827 -0.4039 218SOL HW1 660 0.589 2.967 0.667 0.4582 -0.7326 -0.5659 218SOL HW2 661 0.441 2.955 0.636 0.3277 -0.4848 -0.0307 219SOL OW 662 1.569 3.376 0.126 -0.1499 -0.3357 0.4150 219SOL HW1 663 1.569 3.297 0.181 0.1887 0.2785 1.3104 219SOL HW2 664 1.661 3.389 0.104 -0.0784 0.3699 1.0983 220SOL OW 665 1.216 3.719 1.114 -0.1978 0.3770 0.1290 220SOL HW1 666 1.310 3.718 1.132 -0.1860 0.9522 0.0948 220SOL HW2 667 1.183 3.795 1.161 -0.8993 -0.6923 1.3856 221SOL OW 668 1.218 2.868 0.762 0.1265 0.7943 0.3185 221SOL HW1 669 1.303 2.842 0.725 -0.3388 -0.9400 0.4765 221SOL HW2 670 1.189 2.940 0.706 -0.9328 -2.2934 -3.1768 222SOL OW 671 2.232 3.313 0.143 -0.5502 -0.6208 0.2197 222SOL HW1 672 2.261 3.233 0.101 -2.0759 -1.0821 0.0495 222SOL HW2 673 2.138 3.318 0.125 -0.6003 0.8364 0.8153 223SOL OW 674 1.670 4.137 1.609 -0.1087 -0.5949 0.6527 223SOL HW1 675 1.755 4.179 1.595 0.4928 -2.2294 -0.6885 223SOL HW2 676 1.691 4.054 1.652 -1.1496 -0.3569 1.6483 224SOL OW 677 1.602 2.237 0.586 0.6067 -0.1533 0.0733 224SOL HW1 678 1.617 2.149 0.621 1.0534 0.3770 1.2096 224SOL HW2 679 1.516 2.232 0.545 -0.1875 -0.6059 1.7836 225SOL OW 680 2.331 4.555 1.282 0.3621 0.2741 -0.0972 225SOL HW1 681 2.237 4.539 1.275 0.4388 0.5667 -1.8463 225SOL HW2 682 2.346 4.635 1.231 1.8284 -0.7537 -1.3190 226SOL OW 683 1.206 2.298 1.425 0.1131 0.0882 -0.2813 226SOL HW1 684 1.141 2.257 1.367 1.0273 -0.3494 -1.0102 226SOL HW2 685 1.258 2.352 1.366 1.6150 -1.0590 -0.0025 227SOL OW 686 2.237 2.944 1.052 -0.3944 0.1968 0.3797 227SOL HW1 687 2.143 2.928 1.046 -0.5598 0.6885 1.7477 227SOL HW2 688 2.269 2.877 1.113 0.1968 -0.1457 -0.2909 228SOL OW 689 1.203 2.643 1.450 -0.2101 0.2992 -0.2583 228SOL HW1 690 1.112 2.613 1.449 -0.3100 0.5752 0.3815 228SOL HW2 691 1.212 2.691 1.532 0.8121 -0.6543 0.2032 229SOL OW 692 1.147 1.857 1.463 -0.0867 0.3308 0.1643 229SOL HW1 693 1.063 1.894 1.434 0.1116 -0.2555 -1.1963 229SOL HW2 694 1.173 1.799 1.391 0.3393 -1.3073 1.6376 230SOL OW 695 0.374 1.873 0.630 0.3275 -0.5576 -0.0147 230SOL HW1 696 0.391 1.842 0.719 -1.1682 0.1841 0.5226 230SOL HW2 697 0.315 1.947 0.640 1.4004 0.5241 -1.5192 231SOL OW 698 1.195 3.626 0.441 0.0600 -0.7587 0.5820 231SOL HW1 699 1.229 3.645 0.353 -0.4063 -0.7840 0.3949 231SOL HW2 700 1.237 3.691 0.497 -1.2190 0.5628 0.0085 232SOL OW 701 0.489 2.451 1.139 0.2053 0.2528 0.1193 232SOL HW1 702 0.470 2.368 1.181 -1.8397 0.3441 -0.5904 232SOL HW2 703 0.465 2.517 1.204 -0.1138 0.3372 -0.0866 233SOL OW 704 0.897 3.151 0.531 -0.1232 0.2951 -0.2807 233SOL HW1 705 0.989 3.177 0.538 -0.3535 1.2517 -0.7331 233SOL HW2 706 0.851 3.233 0.514 -1.1505 -0.0748 0.7170 234SOL OW 707 0.061 3.154 0.950 0.2689 -0.4987 -0.1986 234SOL HW1 708 0.154 3.168 0.970 0.3967 -1.7402 0.1111 234SOL HW2 709 0.033 3.086 1.011 -1.3976 1.3201 1.1187 235SOL OW 710 2.106 3.555 0.288 0.2229 0.0075 0.6463 235SOL HW1 711 2.039 3.505 0.242 0.9094 -0.9417 0.6528 235SOL HW2 712 2.171 3.489 0.314 1.5020 1.0018 0.0287 236SOL OW 713 1.075 3.488 1.531 -0.2020 -0.5328 0.0473 236SOL HW1 714 1.169 3.477 1.550 -0.6236 -1.6593 1.4743 236SOL HW2 715 1.038 3.523 1.612 -1.4102 -2.2056 0.2142 237SOL OW 716 2.075 2.990 0.140 0.8516 0.2078 -0.8034 237SOL HW1 717 2.153 3.013 0.190 1.1325 -1.4566 -0.4535 237SOL HW2 718 2.089 2.899 0.115 0.1377 0.6565 -2.8462 238SOL OW 719 1.160 2.709 0.413 -0.0890 -0.4870 1.1386 238SOL HW1 720 1.154 2.793 0.367 0.4571 -0.8311 0.4196 238SOL HW2 721 1.079 2.663 0.390 0.3759 -0.8348 0.1359 239SOL OW 722 0.357 3.006 1.422 -0.0851 -0.3065 0.4314 239SOL HW1 723 0.378 3.040 1.509 0.3085 -0.8625 0.5545 239SOL HW2 724 0.312 3.078 1.378 -0.7435 -0.1997 1.2768 240SOL OW 725 1.986 2.181 1.590 0.2075 -0.5255 0.2358 240SOL HW1 726 1.903 2.208 1.550 -0.3871 -1.0907 1.0959 240SOL HW2 727 1.965 2.100 1.637 0.8750 0.2471 1.8556 241SOL OW 728 1.503 3.576 0.305 -0.0624 0.1228 -0.3345 241SOL HW1 729 1.484 3.484 0.286 3.3124 -0.8212 0.6174 241SOL HW2 730 1.489 3.621 0.222 -1.1290 -1.3343 -0.9726 242SOL OW 731 0.504 3.288 0.723 -0.0454 -0.1833 0.6956 242SOL HW1 732 0.547 3.204 0.733 -0.3281 -0.4916 -0.6940 242SOL HW2 733 0.572 3.353 0.742 0.5192 -0.6998 0.4306 243SOL OW 734 0.706 2.644 1.580 0.3131 0.1591 -0.3854 243SOL HW1 735 0.654 2.719 1.551 1.9047 1.2285 -0.5088 243SOL HW2 736 0.793 2.661 1.545 0.7082 -1.7025 -0.3164 244SOL OW 737 1.012 3.544 1.225 0.2535 -0.0905 0.3382 244SOL HW1 738 1.083 3.574 1.168 0.9342 -2.4901 -0.0834 244SOL HW2 739 1.050 3.545 1.313 0.6919 -0.9830 0.1614 245SOL OW 740 1.039 3.419 0.498 0.0011 0.0001 0.5120 245SOL HW1 741 1.080 3.502 0.474 -0.5738 0.4065 0.9155 245SOL HW2 742 0.959 3.417 0.446 1.1465 -1.3743 -1.2155 246SOL OW 743 0.578 2.333 0.367 -0.1140 0.1417 -0.5149 246SOL HW1 744 0.564 2.392 0.441 -0.7821 -1.5251 0.6923 246SOL HW2 745 0.572 2.245 0.405 0.7759 -0.7043 -2.3204 247SOL OW 746 1.751 2.993 1.526 -0.7225 0.3805 -0.2783 247SOL HW1 747 1.780 3.047 1.599 3.1116 0.1570 -1.5985 247SOL HW2 748 1.685 3.046 1.481 1.0643 2.8415 -0.0117 248SOL OW 749 0.073 2.031 1.591 -0.6005 -0.6421 0.1512 248SOL HW1 750 0.061 1.955 1.534 0.2135 -1.0095 0.4600 248SOL HW2 751 0.054 2.107 1.535 -0.6188 -1.0363 -0.3752 249SOL OW 752 0.803 3.291 0.851 -0.6517 0.3535 0.0639 249SOL HW1 753 0.882 3.317 0.805 -0.4772 -0.6194 -0.1858 249SOL HW2 754 0.808 3.337 0.935 -0.1097 0.7400 -0.1772 250SOL OW 755 1.615 2.399 1.267 -0.2376 -0.2054 -0.4872 250SOL HW1 756 1.549 2.440 1.323 -0.6478 -1.7197 0.1537 250SOL HW2 757 1.577 2.403 1.179 -1.0769 -0.8529 -0.1544 251SOL OW 758 0.666 3.058 0.807 0.4984 -0.5196 0.9429 251SOL HW1 759 0.726 2.993 0.842 1.2230 0.0163 0.7048 251SOL HW2 760 0.713 3.141 0.815 -1.0021 0.1876 2.6194 252SOL OW 761 2.319 1.251 0.006 0.1665 0.0821 -0.0879 252SOL HW1 762 2.371 1.247 -0.074 0.1997 0.9220 -0.1098 252SOL HW2 763 2.238 1.205 -0.015 0.4435 -0.2657 -0.3957 253SOL OW 764 0.526 2.135 0.802 -0.0565 0.5896 -0.0648 253SOL HW1 765 0.522 2.039 0.804 -0.5175 0.6390 2.4855 253SOL HW2 766 0.434 2.162 0.799 0.1008 0.9490 -1.8614 254SOL OW 767 0.578 4.102 1.636 0.1870 0.2065 -0.2305 254SOL HW1 768 0.567 4.050 1.556 -0.7933 0.5775 -0.3411 254SOL HW2 769 0.514 4.172 1.627 -0.7238 -0.4068 1.4182 255SOL OW 770 0.570 1.719 0.512 0.2405 -0.6082 0.2222 255SOL HW1 771 0.501 1.781 0.535 -0.7213 -1.1131 -1.2769 255SOL HW2 772 0.587 1.671 0.594 -0.4352 0.2376 0.8639 256SOL OW 773 1.205 2.219 0.804 0.5124 -0.2967 0.1496 256SOL HW1 774 1.200 2.304 0.849 0.8425 0.1619 -0.6922 256SOL HW2 775 1.178 2.156 0.871 -1.3696 0.6347 0.2991 257SOL OW 776 1.172 2.198 1.159 -0.2628 0.3276 -0.0477 257SOL HW1 777 1.134 2.117 1.126 -0.3199 -0.2022 1.2984 257SOL HW2 778 1.264 2.177 1.175 0.1506 1.0495 -1.4135 258SOL OW 779 1.479 3.232 0.996 -0.0754 0.2910 -0.2535 258SOL HW1 780 1.432 3.169 1.050 0.9333 -0.4042 -0.1687 258SOL HW2 781 1.455 3.210 0.906 0.3552 -0.2914 -0.2291 259SOL OW 782 2.116 2.574 0.278 -0.3231 0.3592 0.4404 259SOL HW1 783 2.127 2.631 0.202 -2.0450 1.4626 1.0045 259SOL HW2 784 2.200 2.576 0.323 0.4395 0.3460 -0.9943 260SOL OW 785 1.196 3.072 0.552 -0.3457 -0.4854 0.1352 260SOL HW1 786 1.205 2.985 0.513 1.1060 0.0311 -0.7047 260SOL HW2 787 1.211 3.133 0.479 -0.4973 0.4713 0.8969 261SOL OW 788 2.120 2.391 1.465 -0.0785 -0.8485 0.0371 261SOL HW1 789 2.085 2.327 1.527 -1.2295 0.8535 1.1742 261SOL HW2 790 2.043 2.439 1.435 0.8147 0.2602 -0.4961 262SOL OW 791 1.816 1.128 0.200 0.6262 0.3064 0.5547 262SOL HW1 792 1.752 1.067 0.237 -0.1214 1.0389 0.4813 262SOL HW2 793 1.853 1.173 0.276 1.3464 -0.4079 0.6243 263SOL OW 794 1.490 0.843 0.025 -0.3139 0.5647 -0.2173 263SOL HW1 795 1.505 0.926 -0.020 -1.3685 -0.0118 -1.6224 263SOL HW2 796 1.395 0.837 0.035 -0.2093 -0.2316 0.3616 264SOL OW 797 1.274 1.560 0.139 0.4758 0.0808 -0.1420 264SOL HW1 798 1.365 1.590 0.133 0.2606 1.0314 1.0958 264SOL HW2 799 1.254 1.525 0.052 1.9862 -0.0314 -0.4568 265SOL OW 800 0.968 2.619 0.668 -0.0855 -0.0191 -0.3838 265SOL HW1 801 0.891 2.596 0.616 -0.2419 0.4631 -0.3605 265SOL HW2 802 0.966 2.714 0.673 -0.3156 -0.0868 0.8902 266SOL OW 803 1.448 2.782 0.653 0.5935 -0.2440 -0.1446 266SOL HW1 804 1.508 2.838 0.603 1.9472 0.3894 2.1620 266SOL HW2 805 1.503 2.709 0.683 -0.3563 -0.9507 -0.1145 267SOL OW 806 1.917 3.120 0.348 -0.2367 -0.1163 0.0139 267SOL HW1 807 1.980 3.083 0.410 0.5247 0.6433 -0.3025 267SOL HW2 808 1.933 3.073 0.266 0.6161 0.7955 -0.3426 268SOL OW 809 0.502 2.782 0.386 0.1284 0.2338 -0.3774 268SOL HW1 810 0.502 2.859 0.443 0.2051 0.8728 -1.2197 268SOL HW2 811 0.559 2.807 0.313 -0.3501 -0.3855 -0.9719 269SOL OW 812 1.403 3.739 0.600 0.3557 -0.2956 -0.0377 269SOL HW1 813 1.434 3.712 0.687 1.1986 -0.8279 -0.5032 269SOL HW2 814 1.483 3.750 0.549 -0.1253 0.3608 -0.6546 270SOL OW 815 0.189 1.689 0.174 -0.1271 0.1839 -0.2209 270SOL HW1 816 0.188 1.763 0.235 1.6832 -0.1608 0.2612 270SOL HW2 817 0.280 1.657 0.177 -0.5438 -1.1596 -1.4986 271SOL OW 818 0.669 3.559 0.692 0.5594 -0.3933 0.3483 271SOL HW1 819 0.763 3.567 0.710 0.2353 1.5446 1.3315 271SOL HW2 820 0.629 3.627 0.747 -1.2698 -0.1600 -1.2445 272SOL OW 821 0.812 2.071 0.006 -0.5649 0.3664 -0.0385 272SOL HW1 822 0.734 2.075 0.061 0.1091 2.6769 0.8016 272SOL HW2 823 0.789 2.120 -0.073 -0.9098 -1.3487 -0.9952 273SOL OW 824 1.114 3.252 1.368 -0.3366 0.4827 -0.2301 273SOL HW1 825 1.090 3.201 1.291 0.3863 0.6749 -0.5833 273SOL HW2 826 1.104 3.343 1.340 0.2377 0.5555 -0.1958 274SOL OW 827 1.330 2.601 0.958 0.6173 0.4798 -0.5852 274SOL HW1 828 1.391 2.532 0.983 -0.9803 -0.5311 0.6100 274SOL HW2 829 1.309 2.583 0.866 0.4356 -0.4718 -0.3609 275SOL OW 830 1.759 0.704 0.254 -0.0343 0.4385 -0.5486 275SOL HW1 831 1.850 0.712 0.228 0.4079 -2.3669 0.0294 275SOL HW2 832 1.759 0.716 0.349 -0.1360 -0.6389 -0.4150 276SOL OW 833 1.437 2.518 1.430 0.4244 0.2431 0.1257 276SOL HW1 834 1.346 2.546 1.421 0.1906 -0.5896 -0.0276 276SOL HW2 835 1.486 2.600 1.439 -0.6233 0.5934 2.8178 277SOL OW 836 0.723 2.647 0.542 -0.6425 -0.0434 0.1722 277SOL HW1 837 0.671 2.718 0.503 0.0546 0.5000 0.2298 277SOL HW2 838 0.662 2.573 0.545 -1.0135 0.1958 -1.0144 278SOL OW 839 0.510 2.736 0.972 0.3773 -0.5588 -0.0269 278SOL HW1 840 0.605 2.744 0.972 0.3267 0.1330 0.5127 278SOL HW2 841 0.493 2.643 0.983 0.9956 -0.5953 0.6470 279SOL OW 842 1.406 2.063 1.158 0.3237 0.0237 0.1292 279SOL HW1 843 1.452 2.074 1.074 -0.4917 -0.4264 -0.3760 279SOL HW2 844 1.461 2.002 1.207 0.8736 0.3913 -0.0211 280SOL OW 845 0.557 2.736 0.060 -0.1747 0.5487 0.5633 280SOL HW1 846 0.634 2.681 0.075 0.0325 1.1196 1.6447 280SOL HW2 847 0.483 2.676 0.065 0.0685 0.3163 1.4736 281SOL OW 848 0.539 2.103 0.493 -0.3246 -0.2760 -0.3954 281SOL HW1 849 0.468 2.043 0.474 -0.3097 -0.2041 -0.6777 281SOL HW2 850 0.512 2.148 0.574 0.8745 -2.5290 1.2745 282SOL OW 851 2.262 4.033 1.586 -0.3012 -0.8079 -0.2099 282SOL HW1 852 2.221 3.956 1.548 1.0305 -0.6219 -2.0534 282SOL HW2 853 2.246 4.103 1.522 1.0808 -0.2531 0.0374 283SOL OW 854 1.126 3.111 1.092 0.6564 -0.2400 0.7231 283SOL HW1 855 1.085 3.025 1.077 2.5488 -0.9554 -0.3743 283SOL HW2 856 1.119 3.155 1.007 0.7229 0.2604 0.9792 284SOL OW 857 1.334 2.291 0.483 -0.3255 -0.4342 0.0252 284SOL HW1 858 1.347 2.380 0.450 -0.9519 0.0991 1.2280 284SOL HW2 859 1.240 2.284 0.499 -0.3100 -1.3886 -0.2547 285SOL OW 860 0.273 3.356 0.595 -0.3499 0.0801 0.9228 285SOL HW1 861 0.293 3.440 0.554 0.4120 -2.1549 -3.5071 285SOL HW2 862 0.357 3.325 0.628 0.0984 -0.7224 -0.9513 286SOL OW 863 2.269 0.797 0.531 -0.1986 -0.3292 0.4350 286SOL HW1 864 2.216 0.876 0.534 0.1869 -0.0525 0.0686 286SOL HW2 865 2.351 0.825 0.491 -0.2781 -1.0350 -0.2362 287SOL OW 866 0.125 1.841 1.369 -0.1893 -0.4524 0.2718 287SOL HW1 867 0.071 1.776 1.324 -1.7431 0.7609 0.3617 287SOL HW2 868 0.149 1.904 1.300 -1.8446 0.9339 0.9591 288SOL OW 869 0.394 3.211 1.022 0.3765 0.4040 1.0965 288SOL HW1 870 0.389 3.238 0.931 -0.6711 1.9976 1.6291 288SOL HW2 871 0.407 3.116 1.018 -3.9261 -0.1778 -0.6719 289SOL OW 872 1.284 2.051 0.602 0.3779 0.4098 -0.2535 289SOL HW1 873 1.237 2.103 0.667 -2.5242 -1.3931 -0.8370 289SOL HW2 874 1.334 2.115 0.552 -0.6627 2.2876 1.0626 290SOL OW 875 1.183 1.696 1.193 -0.5591 -0.3052 0.3491 290SOL HW1 876 1.244 1.626 1.216 -1.1979 -0.8507 0.3851 290SOL HW2 877 1.209 1.724 1.106 0.1833 -0.0627 0.6469 291SOL OW 878 0.476 2.494 0.569 -0.0647 -0.2181 -0.6961 291SOL HW1 879 0.411 2.561 0.550 -1.2613 -1.1138 0.2157 291SOL HW2 880 0.458 2.466 0.658 2.1887 0.2007 -0.0839 292SOL OW 881 0.140 2.857 1.508 -0.1277 -0.1756 0.1189 292SOL HW1 882 0.049 2.885 1.521 0.0844 0.6204 -0.1188 292SOL HW2 883 0.192 2.934 1.529 0.5681 -1.0370 1.5513 293SOL OW 884 0.957 2.316 1.021 0.5291 0.0903 -0.4624 293SOL HW1 885 1.027 2.272 1.069 0.0005 0.0546 0.2789 293SOL HW2 886 0.929 2.252 0.955 2.1505 0.6289 -1.6850 294SOL OW 887 0.770 1.876 0.679 0.6330 0.3939 -0.2163 294SOL HW1 888 0.799 1.918 0.598 1.2935 0.6918 0.1710 294SOL HW2 889 0.690 1.829 0.654 -0.9461 3.0901 -0.3282 295SOL OW 890 1.276 1.809 0.504 0.0705 0.4795 -0.3334 295SOL HW1 891 1.197 1.763 0.531 -0.1091 0.6057 -0.6508 295SOL HW2 892 1.274 1.891 0.554 0.7515 -0.1662 0.7647 296SOL OW 893 1.083 1.976 1.070 0.6457 -0.5616 0.1370 296SOL HW1 894 1.166 1.930 1.061 1.3016 0.4886 0.7636 296SOL HW2 895 1.016 1.909 1.053 1.6083 -1.5037 0.0592 297SOL OW 896 1.119 3.112 1.610 -0.4485 0.3828 -0.5303 297SOL HW1 897 1.101 3.165 1.687 -0.7412 -0.8390 0.2357 297SOL HW2 898 1.098 3.170 1.536 -3.4703 0.4169 0.3167 298SOL OW 899 2.037 3.165 1.170 -0.5866 0.1376 0.1691 298SOL HW1 900 2.082 3.229 1.115 -0.2232 1.1899 1.6611 298SOL HW2 901 2.107 3.123 1.220 -1.0416 0.2191 0.8811 299SOL OW 902 1.496 2.030 0.028 -0.0376 -0.3237 0.2547 299SOL HW1 903 1.556 2.005 0.097 -0.4303 1.1587 1.1490 299SOL HW2 904 1.411 2.037 0.071 -0.5992 -1.0860 -0.7247 300SOL OW 905 0.950 2.578 0.963 0.4647 -0.1170 0.2256 300SOL HW1 906 0.964 2.490 0.998 -0.4014 -0.1134 0.5852 300SOL HW2 907 0.978 2.572 0.871 0.2425 -0.8103 0.2041 301SOL OW 908 0.609 2.043 0.180 -0.2323 -0.6049 -0.5653 301SOL HW1 909 0.645 2.010 0.262 1.7067 -2.0672 -1.9704 301SOL HW2 910 0.517 2.017 0.183 -0.0514 -1.1132 0.9106 302SOL OW 911 0.668 2.182 1.354 0.1041 0.1035 0.2965 302SOL HW1 912 0.689 2.275 1.348 -0.2551 0.1227 -0.8141 302SOL HW2 913 0.599 2.169 1.289 1.4061 -1.2850 -0.8552 303SOL OW 914 0.047 1.701 0.525 0.4067 0.4422 0.1561 303SOL HW1 915 0.078 1.712 0.615 -0.6442 1.7461 0.3659 303SOL HW2 916 0.107 1.636 0.487 1.1792 0.2733 1.6283 304SOL OW 917 0.459 1.578 0.216 0.3450 -0.9049 0.7491 304SOL HW1 918 0.499 1.534 0.291 2.8273 -0.6950 -0.4367 304SOL HW2 919 0.493 1.531 0.140 2.1725 2.3875 -0.4883 305SOL OW 920 0.310 1.238 0.033 0.0316 0.3359 -0.0805 305SOL HW1 921 0.289 1.278 -0.052 2.5098 0.2687 -0.7377 305SOL HW2 922 0.328 1.146 0.012 -1.0037 -0.0609 0.7601 306SOL OW 923 0.995 5.295 1.383 0.1474 -0.5059 -0.5167 306SOL HW1 924 1.069 5.351 1.360 0.3257 -0.3377 0.4606 306SOL HW2 925 1.029 5.235 1.449 -0.6808 -0.2209 0.1696 307SOL OW 926 0.036 2.837 0.538 -0.0638 0.5539 -0.1980 307SOL HW1 927 0.076 2.770 0.594 -1.1411 -0.6982 -0.9134 307SOL HW2 928 0.095 2.845 0.463 0.7479 1.3630 0.5152 308SOL OW 929 0.839 3.354 1.119 0.1422 0.3673 -0.2359 308SOL HW1 930 0.873 3.277 1.162 0.6192 1.2427 0.9625 308SOL HW2 931 0.892 3.426 1.152 0.0443 1.1472 -1.7310 309SOL OW 932 0.538 2.458 1.498 -0.2037 0.2408 0.3477 309SOL HW1 933 0.463 2.490 1.547 -0.2604 0.9700 -0.2139 309SOL HW2 934 0.607 2.522 1.514 0.2818 -0.3799 0.7918 310SOL OW 935 2.091 2.562 1.139 -0.5056 0.1773 0.1053 310SOL HW1 936 2.056 2.508 1.210 -0.8445 0.0793 -0.1348 310SOL HW2 937 2.016 2.613 1.108 -0.0733 1.1280 0.6458 311SOL OW 938 2.270 1.485 0.201 0.3230 0.0120 -0.2202 311SOL HW1 939 2.266 1.560 0.143 -1.5611 0.5125 0.5338 311SOL HW2 940 2.308 1.415 0.148 0.5478 1.0426 -1.4158 312SOL OW 941 1.558 2.754 1.064 -0.3522 0.1473 -0.3426 312SOL HW1 942 1.498 2.680 1.057 -0.4444 0.2726 -0.8466 312SOL HW2 943 1.604 2.757 0.980 0.4646 -0.0355 0.0936 313SOL OW 944 2.025 0.763 0.230 -0.0403 -0.5330 0.2365 313SOL HW1 945 2.063 0.824 0.293 -0.1105 -1.1437 0.8736 313SOL HW2 946 2.099 0.728 0.182 0.0344 -0.2510 0.1436 314SOL OW 947 0.795 3.386 1.476 -0.2203 0.5931 -0.3050 314SOL HW1 948 0.878 3.414 1.514 -0.7908 1.6874 0.1604 314SOL HW2 949 0.745 3.467 1.466 -1.4869 -0.1433 0.0498 315SOL OW 950 0.768 2.511 0.019 -0.0600 0.1064 0.4220 315SOL HW1 951 0.778 2.457 0.098 -0.6664 -0.8048 -0.1341 315SOL HW2 952 0.691 2.476 -0.025 0.3582 0.5279 -0.6552 316SOL OW 953 1.487 1.348 0.002 0.6853 -0.0923 -0.2203 316SOL HW1 954 1.479 1.406 0.078 -0.1202 1.1933 -1.2816 316SOL HW2 955 1.403 1.303 -0.004 -0.9434 3.2243 -3.0989 317SOL OW 956 1.540 2.441 0.987 -0.6391 0.2143 0.4013 317SOL HW1 957 1.619 2.477 0.948 -0.2458 -1.6960 -0.6165 317SOL HW2 958 1.511 2.374 0.926 -2.5942 0.3211 1.1683 318SOL OW 959 1.180 2.258 0.214 -0.0980 0.1426 0.3150 318SOL HW1 960 1.134 2.299 0.288 -0.2305 1.8448 -0.7078 318SOL HW2 961 1.223 2.182 0.253 -1.4152 0.1587 1.8580 319SOL OW 962 1.384 3.203 0.735 0.2557 0.0843 0.7469 319SOL HW1 963 1.373 3.294 0.707 -1.9635 -0.0570 1.0845 319SOL HW2 964 1.337 3.152 0.669 0.1325 -0.6969 1.4376 320SOL OW 965 1.196 3.607 0.843 0.4475 0.5286 -0.3569 320SOL HW1 966 1.189 3.666 0.918 -0.2949 -0.4060 0.3220 320SOL HW2 967 1.288 3.610 0.817 1.1592 -0.8818 2.0042 321SOL OW 968 0.260 2.942 1.066 0.5695 0.7760 -0.3683 321SOL HW1 969 0.309 2.861 1.081 -0.8136 0.0540 0.4031 321SOL HW2 970 0.200 2.947 1.141 -0.4903 1.6493 -1.2702 322SOL OW 971 2.268 3.483 1.611 0.2784 -0.2614 -0.1286 322SOL HW1 972 2.290 3.471 1.704 -1.1015 0.1301 0.2612 322SOL HW2 973 2.253 3.394 1.579 -2.3997 -0.2193 0.8546 323SOL OW 974 1.540 1.608 0.482 0.4370 0.4430 0.4879 323SOL HW1 975 1.494 1.663 0.546 0.2312 -0.6370 1.2706 323SOL HW2 976 1.611 1.664 0.450 -0.7866 1.7424 0.0487 324SOL OW 977 0.354 4.257 1.608 0.1165 -0.1405 0.3015 324SOL HW1 978 0.324 4.183 1.556 -1.5746 1.4379 -0.9834 324SOL HW2 979 0.329 4.235 1.698 -2.5013 -0.0658 -0.3909 325SOL OW 980 1.186 2.904 0.187 0.1719 -0.0331 -0.2399 325SOL HW1 981 1.140 2.904 0.103 2.3147 0.8025 -1.4416 325SOL HW2 982 1.277 2.882 0.165 0.9609 1.0936 1.7427 326SOL OW 983 0.595 3.182 1.537 -0.3451 -0.1987 0.1356 326SOL HW1 984 0.681 3.224 1.533 0.7130 -2.2176 1.0238 326SOL HW2 985 0.533 3.254 1.536 1.4165 1.3533 0.7629 327SOL OW 986 1.902 3.672 1.134 -0.2782 0.3446 0.0709 327SOL HW1 987 1.986 3.628 1.137 0.4962 1.8130 0.1624 327SOL HW2 988 1.891 3.710 1.221 -0.9507 0.3014 0.0093 328SOL OW 989 1.623 1.650 0.846 0.1259 0.5374 -0.1394 328SOL HW1 990 1.578 1.677 0.766 -2.0952 2.8619 1.8824 328SOL HW2 991 1.680 1.724 0.869 1.3525 -0.4386 0.0325 329SOL OW 992 1.815 1.856 0.370 0.3784 -0.0851 -0.0560 329SOL HW1 993 1.834 1.766 0.397 1.2873 -0.2093 -1.1102 329SOL HW2 994 1.861 1.867 0.287 -0.5961 1.0186 -0.4561 330SOL OW 995 0.788 2.428 1.211 -0.9481 0.7509 -0.0169 330SOL HW1 996 0.827 2.382 1.137 -0.8876 -0.5989 0.8526 330SOL HW2 997 0.708 2.467 1.176 -0.7155 0.4487 -0.8880 331SOL OW 998 0.610 2.862 1.434 0.5620 0.0419 0.0124 331SOL HW1 999 0.678 2.905 1.484 0.7452 0.8038 -0.8791 331SOL HW2 1000 0.539 2.927 1.428 0.9729 0.3643 -1.6215 332SOL OW 1001 0.943 2.531 1.391 0.3963 0.0147 0.1714 332SOL HW1 1002 0.893 2.496 1.317 0.2863 -0.4938 0.4787 332SOL HW2 1003 0.924 2.470 1.462 2.9008 -1.1924 -0.1954 333SOL OW 1004 0.918 2.584 0.335 0.1294 0.1198 -0.1181 333SOL HW1 1005 0.880 2.496 0.322 -0.3365 0.3535 -0.3515 333SOL HW2 1006 0.854 2.629 0.391 -0.2398 0.7214 -1.0181 334SOL OW 1007 0.868 2.342 1.614 -0.0098 -0.4118 -0.0127 334SOL HW1 1008 0.814 2.298 1.548 -0.9925 1.8868 -0.7531 334SOL HW2 1009 0.816 2.338 1.694 -0.2374 -0.3365 -0.1558 335SOL OW 1010 1.359 5.008 1.582 0.1398 0.2242 0.7386 335SOL HW1 1011 1.366 4.982 1.674 0.8872 2.3801 1.3182 335SOL HW2 1012 1.445 4.990 1.545 -0.4178 -1.4465 0.2295 336SOL OW 1013 0.816 1.535 0.011 0.2038 0.0284 -0.8274 336SOL HW1 1014 0.815 1.561 -0.082 0.0344 -1.2930 -1.2012 336SOL HW2 1015 0.736 1.483 0.022 -1.4225 2.8627 0.8500 337SOL OW 1016 0.044 3.435 0.344 -0.0305 0.2175 0.0706 337SOL HW1 1017 0.123 3.478 0.311 -0.0079 0.4195 0.3818 337SOL HW2 1018 0.036 3.355 0.292 -0.5839 1.0500 -1.1527 338SOL OW 1019 0.360 2.261 1.579 0.1483 0.0225 0.2427 338SOL HW1 1020 0.330 2.324 1.645 0.1371 0.2592 0.0130 338SOL HW2 1021 0.430 2.307 1.532 0.3072 -0.2262 0.2344 339SOL OW 1022 2.124 2.108 1.273 -0.2227 -0.7080 0.4494 339SOL HW1 1023 2.078 2.029 1.300 0.8323 -1.5494 -0.1758 339SOL HW2 1024 2.086 2.178 1.326 -0.7928 -1.7189 1.3811 340SOL OW 1025 0.082 1.899 0.346 -0.0641 0.2365 0.2480 340SOL HW1 1026 0.038 1.977 0.378 1.9791 1.3099 0.5145 340SOL HW2 1027 0.058 1.830 0.408 -2.9000 0.3325 -0.7111 341SOL OW 1028 1.257 3.673 0.175 -0.2269 -0.4004 -0.5214 341SOL HW1 1029 1.287 3.688 0.085 0.5195 0.3309 -0.1517 341SOL HW2 1030 1.214 3.588 0.171 -0.4446 -0.2505 -1.6358 342SOL OW 1031 1.981 1.884 0.127 -0.1386 -0.4496 0.3379 342SOL HW1 1032 1.986 1.849 0.038 2.3387 -2.8157 1.3525 342SOL HW2 1033 2.036 1.962 0.126 0.6841 -1.0298 0.0220 343SOL OW 1034 1.687 3.224 0.565 0.4640 0.4106 -0.0581 343SOL HW1 1035 1.628 3.283 0.611 2.7033 1.3564 1.6360 343SOL HW2 1036 1.710 3.157 0.630 0.2237 -0.7234 -1.1161 344SOL OW 1037 0.769 2.735 1.122 -0.1759 -0.3037 -0.3554 344SOL HW1 1038 0.829 2.689 1.064 0.9010 -0.5454 0.9326 344SOL HW2 1039 0.826 2.783 1.182 -1.2732 2.4578 -1.4638 345SOL OW 1040 1.448 3.058 0.201 0.2986 0.1612 -0.1327 345SOL HW1 1041 1.366 3.107 0.209 0.9167 1.2458 -0.5182 345SOL HW2 1042 1.510 3.106 0.255 0.5535 -0.9724 0.6038 346SOL OW 1043 1.940 3.248 0.814 0.0178 0.6005 0.1721 346SOL HW1 1044 1.974 3.182 0.754 -0.7994 -0.4600 0.8790 346SOL HW2 1045 2.003 3.249 0.886 0.2334 0.8611 -0.0195 347SOL OW 1046 1.832 2.208 0.295 -0.1692 0.6164 0.2763 347SOL HW1 1047 1.761 2.248 0.246 0.3469 2.0169 0.6655 347SOL HW2 1048 1.888 2.168 0.229 -0.6890 0.5328 -0.1109 348SOL OW 1049 0.819 2.335 0.252 -0.1790 -0.0845 -0.1079 348SOL HW1 1050 0.729 2.325 0.283 -0.3090 -0.7855 -0.7098 348SOL HW2 1051 0.859 2.249 0.267 -0.0623 -0.2395 -1.3121 349SOL OW 1052 1.863 2.738 1.176 0.6214 -0.1837 -0.1176 349SOL HW1 1053 1.777 2.745 1.135 -0.1459 0.0424 1.5263 349SOL HW2 1054 1.910 2.816 1.147 -0.2337 0.4400 0.1931 350SOL OW 1055 0.767 3.927 0.183 0.2809 0.0808 0.7361 350SOL HW1 1056 0.757 4.021 0.164 0.0502 0.3666 2.1802 350SOL HW2 1057 0.690 3.886 0.145 0.9064 0.3366 -0.8274 351SOL OW 1058 1.250 2.559 0.699 -0.5092 0.1481 0.5202 351SOL HW1 1059 1.270 2.615 0.625 1.1666 -0.7744 0.2716 351SOL HW2 1060 1.154 2.557 0.703 -0.5840 0.7837 -1.1624 352SOL OW 1061 1.456 3.836 0.974 -0.1327 0.3704 -0.7289 352SOL HW1 1062 1.447 3.932 0.974 -2.3435 0.1816 2.1841 352SOL HW2 1063 1.441 3.810 1.064 -2.0241 -2.9695 -1.9546 353SOL OW 1064 0.241 2.858 0.339 -0.5469 -0.0195 0.2492 353SOL HW1 1065 0.315 2.799 0.344 -0.2547 0.1334 -1.9823 353SOL HW2 1066 0.280 2.944 0.320 -1.2297 0.2178 -0.0877 354SOL OW 1067 0.985 2.800 1.293 0.2631 -0.0274 0.1138 354SOL HW1 1068 1.064 2.822 1.244 0.4263 -0.8200 0.0147 354SOL HW2 1069 0.994 2.706 1.312 -1.6901 -0.6274 -1.8292 355SOL OW 1070 1.880 2.193 0.813 -0.1555 0.6927 0.9230 355SOL HW1 1071 1.849 2.175 0.902 1.5430 1.0266 1.5923 355SOL HW2 1072 1.896 2.106 0.776 -2.4433 0.4975 0.3670 356SOL OW 1073 2.334 2.099 1.109 0.2325 -0.2714 0.0980 356SOL HW1 1074 2.313 2.171 1.049 0.7650 0.4964 0.8337 356SOL HW2 1075 2.264 2.102 1.174 -0.0428 -0.7623 -0.1747 357SOL OW 1076 1.704 3.261 1.282 0.3190 0.1963 0.0246 357SOL HW1 1077 1.722 3.226 1.194 0.3116 -2.1914 0.9623 357SOL HW2 1078 1.782 3.312 1.303 0.2344 0.9621 -1.4535 358SOL OW 1079 1.546 1.609 0.150 -0.5066 -0.1428 0.2320 358SOL HW1 1080 1.599 1.685 0.127 -0.4604 -0.5758 -1.0998 358SOL HW2 1081 1.608 1.549 0.193 -0.2911 0.0720 0.2204 359SOL OW 1082 0.013 3.615 0.125 -0.3833 0.0167 -0.4660 359SOL HW1 1083 0.012 3.548 0.193 -2.0642 -0.3012 -0.7944 359SOL HW2 1084 0.056 3.690 0.166 -1.8852 0.0093 1.1411 360SOL OW 1085 1.681 2.008 1.017 -0.0988 0.5517 -0.7476 360SOL HW1 1086 1.717 2.006 1.106 -0.5653 0.8999 -0.5548 360SOL HW2 1087 1.735 1.945 0.969 0.8343 1.1203 -0.4748 361SOL OW 1088 2.224 0.660 0.067 0.0298 0.6679 0.1297 361SOL HW1 1089 2.266 0.678 -0.018 0.0135 0.4261 0.0709 361SOL HW2 1090 2.296 0.665 0.130 0.1315 0.3572 0.0417 362SOL OW 1091 0.759 2.971 0.375 0.2359 0.4725 -0.1322 362SOL HW1 1092 0.827 3.024 0.418 0.2946 0.1523 0.1660 362SOL HW2 1093 0.688 2.967 0.440 -0.4834 1.6572 -0.8267 363SOL OW 1094 0.935 3.704 0.713 -0.1479 0.0603 0.1167 363SOL HW1 1095 0.963 3.762 0.642 0.0583 -0.5024 -0.2646 363SOL HW2 1096 1.010 3.647 0.728 -1.0772 -1.4251 -0.8767 364SOL OW 1097 0.173 2.304 1.210 -0.1730 0.2089 0.2928 364SOL HW1 1098 0.122 2.263 1.140 1.0600 1.0541 -1.1270 364SOL HW2 1099 0.118 2.296 1.287 -1.3945 -1.0976 -0.6849 365SOL OW 1100 1.242 1.734 0.917 0.1390 -0.3700 0.0239 365SOL HW1 1101 1.335 1.749 0.899 -0.1366 1.6275 0.1550 365SOL HW2 1102 1.207 1.705 0.833 0.7227 -0.2969 -0.2531 366SOL OW 1103 1.602 2.029 0.324 -0.0397 0.2852 -1.0215 366SOL HW1 1104 1.643 1.943 0.334 -1.3093 -0.0912 0.9469 366SOL HW2 1105 1.673 2.092 0.338 -0.2403 -0.3512 3.0829 367SOL OW 1106 1.902 3.019 0.673 -0.2716 0.1744 -0.0235 367SOL HW1 1107 1.873 2.928 0.673 0.2041 0.0164 0.8226 367SOL HW2 1108 1.960 3.026 0.597 -0.5263 -0.1587 -0.2512 368SOL OW 1109 0.495 3.706 0.106 -0.4823 0.3218 0.4045 368SOL HW1 1110 0.426 3.755 0.061 -1.2703 -2.8795 -1.9451 368SOL HW2 1111 0.569 3.709 0.046 0.2119 0.5781 1.2727 369SOL OW 1112 1.254 3.965 0.672 -0.4745 0.0606 -0.7373 369SOL HW1 1113 1.236 3.975 0.765 1.8010 0.1364 -0.2758 369SOL HW2 1114 1.299 3.881 0.666 0.9145 0.8545 -1.5293 370SOL OW 1115 1.094 4.504 0.999 0.1257 -0.4405 0.1637 370SOL HW1 1116 1.173 4.557 0.991 0.0133 0.2040 3.2046 370SOL HW2 1117 1.113 4.443 1.071 -2.6654 0.6915 1.8915 371SOL OW 1118 1.350 4.129 0.052 0.0096 -0.0234 0.6137 371SOL HW1 1119 1.415 4.199 0.047 -1.6854 1.4793 -0.2860 371SOL HW2 1120 1.389 4.057 0.002 0.6435 1.1393 -0.5885 372SOL OW 1121 1.559 4.410 1.369 0.3737 -0.0171 -0.1897 372SOL HW1 1122 1.583 4.356 1.293 2.0097 0.4930 -0.0418 372SOL HW2 1123 1.640 4.415 1.421 -0.2171 1.2452 0.6001 373SOL OW 1124 0.882 4.483 0.638 -0.2582 0.1159 -0.0110 373SOL HW1 1125 0.828 4.474 0.560 1.0681 -0.6526 -0.8430 373SOL HW2 1126 0.925 4.398 0.648 -0.0538 0.3581 1.2862 374SOL OW 1127 0.777 3.692 1.198 -0.1017 0.0368 0.0859 374SOL HW1 1128 0.703 3.644 1.236 -0.5546 0.1963 -0.5981 374SOL HW2 1129 0.853 3.638 1.219 -0.4119 -0.1517 0.7529 375SOL OW 1130 1.831 3.903 1.016 0.0539 -0.8273 -0.3894 375SOL HW1 1131 1.867 3.814 1.021 0.3386 -0.7161 -0.4027 375SOL HW2 1132 1.740 3.891 0.989 -0.4198 -1.2196 1.3719 376SOL OW 1133 0.859 4.047 0.985 -0.0248 -0.2908 -0.2599 376SOL HW1 1134 0.865 4.011 1.074 0.2766 2.0945 0.7058 376SOL HW2 1135 0.765 4.057 0.970 -0.0280 0.7350 0.3948 377SOL OW 1136 0.556 4.632 1.143 -0.4251 0.4279 -0.0271 377SOL HW1 1137 0.529 4.644 1.052 -1.0082 0.5867 0.1690 377SOL HW2 1138 0.639 4.584 1.137 -1.3612 -1.1292 -0.5880 378SOL OW 1139 1.028 3.401 0.759 0.7942 0.0878 0.2478 378SOL HW1 1140 1.037 3.396 0.664 1.2806 0.1294 0.2890 378SOL HW2 1141 1.106 3.449 0.788 0.5304 0.2821 0.6449 379SOL OW 1142 1.145 4.299 1.619 0.2701 0.5134 -0.1027 379SOL HW1 1143 1.213 4.277 1.555 0.6120 0.9845 0.1014 379SOL HW2 1144 1.076 4.234 1.603 1.1723 -0.5595 0.3179 380SOL OW 1145 1.649 3.983 1.358 -0.1076 -0.0655 0.0727 380SOL HW1 1146 1.639 4.044 1.430 -2.3738 2.7715 -2.5837 380SOL HW2 1147 1.720 4.019 1.305 -1.5351 0.3276 -1.5734 381SOL OW 1148 0.513 4.633 1.438 -0.0516 -0.4432 -0.4785 381SOL HW1 1149 0.428 4.591 1.452 -0.6482 0.6656 -0.7456 381SOL HW2 1150 0.523 4.633 1.343 0.2250 -0.5340 -0.4484 382SOL OW 1151 1.411 4.213 1.574 -1.0042 -0.0279 -0.2170 382SOL HW1 1152 1.395 4.241 1.483 -1.2805 1.7278 0.3521 382SOL HW2 1153 1.506 4.199 1.578 -1.0201 -0.3289 -0.8414 383SOL OW 1154 1.382 4.360 0.304 0.3291 -0.4563 0.8166 383SOL HW1 1155 1.446 4.316 0.359 0.9137 -0.9397 -0.2415 383SOL HW2 1156 1.335 4.418 0.364 0.0667 -1.9479 2.0654 384SOL OW 1157 0.861 4.159 0.625 -0.9814 -0.0547 -0.7743 384SOL HW1 1158 0.782 4.174 0.678 -1.0814 1.4345 -1.3241 384SOL HW2 1159 0.933 4.164 0.689 -1.2743 -0.6371 -0.3971 385SOL OW 1160 0.412 3.670 1.153 0.9413 0.1765 0.5155 385SOL HW1 1161 0.473 3.610 1.111 0.7773 0.8055 -0.6423 385SOL HW2 1162 0.363 3.709 1.080 0.7656 1.3941 1.2705 386SOL OW 1163 1.634 4.242 1.142 -0.5076 0.4847 -0.2301 386SOL HW1 1164 1.722 4.206 1.136 0.1891 1.8751 1.4530 386SOL HW2 1165 1.578 4.174 1.103 1.2005 -0.7176 -0.6441 387SOL OW 1166 0.462 3.761 1.618 0.0895 -0.1568 0.3658 387SOL HW1 1167 0.370 3.756 1.643 -0.0797 0.5864 -0.0859 387SOL HW2 1168 0.506 3.799 1.694 0.1760 -1.4006 0.9390 388SOL OW 1169 0.044 4.782 1.490 -0.2222 -0.0464 -0.2704 388SOL HW1 1170 -0.025 4.823 1.438 0.3266 0.8677 -0.2817 388SOL HW2 1171 0.054 4.694 1.453 -1.9935 -0.5034 0.2948 389SOL OW 1172 0.010 4.010 0.464 -0.3060 -0.1861 0.1254 389SOL HW1 1173 -0.037 3.926 0.462 0.6655 -0.7158 -0.8416 389SOL HW2 1174 0.088 3.993 0.516 0.6697 -0.3013 -1.3633 390SOL OW 1175 0.197 3.249 0.156 0.2241 0.2099 -0.0371 390SOL HW1 1176 0.170 3.334 0.121 -2.7851 -0.4109 0.7251 390SOL HW2 1177 0.181 3.188 0.083 -3.8474 -0.7153 1.5763 391SOL OW 1178 0.451 3.106 0.289 0.0818 0.0790 0.0705 391SOL HW1 1179 0.414 3.139 0.207 0.4503 1.4726 0.4590 391SOL HW2 1180 0.483 3.184 0.334 -0.0270 -0.6866 1.5012 392SOL OW 1181 1.089 4.351 0.296 -0.0317 -0.8342 0.2667 392SOL HW1 1182 1.165 4.344 0.239 -0.4206 -2.0442 -0.1138 392SOL HW2 1183 1.125 4.362 0.384 0.5710 1.4319 -0.2448 393SOL OW 1184 0.253 3.958 0.569 0.2648 -0.9667 0.6007 393SOL HW1 1185 0.327 3.983 0.514 -1.2108 -1.4310 -1.6314 393SOL HW2 1186 0.282 3.878 0.613 0.2531 -2.4806 -2.0780 394SOL OW 1187 1.269 4.719 0.388 -0.4270 -0.2071 -0.0790 394SOL HW1 1188 1.364 4.710 0.387 -0.3329 0.5922 1.1320 394SOL HW2 1189 1.253 4.809 0.415 -1.5423 -0.7457 1.1128 395SOL OW 1190 0.864 4.388 1.341 0.0035 -0.2463 0.4337 395SOL HW1 1191 0.772 4.361 1.345 0.2704 -1.2911 -0.1661 395SOL HW2 1192 0.864 4.479 1.370 -1.1907 -0.3132 0.6645 396SOL OW 1193 0.720 0.198 0.072 -0.3898 0.5201 -0.8021 396SOL HW1 1194 0.657 0.179 0.142 -0.9274 2.2505 -0.8051 396SOL HW2 1195 0.806 0.185 0.114 -0.7195 -0.2278 -0.3394 397SOL OW 1196 0.169 4.347 1.300 -0.3846 0.1715 -0.4016 397SOL HW1 1197 0.115 4.426 1.297 0.1805 0.5966 0.6522 397SOL HW2 1198 0.252 4.375 1.260 0.4302 0.5882 1.5851 398SOL OW 1199 0.509 3.930 1.420 -0.0157 -0.0534 0.2027 398SOL HW1 1200 0.521 3.855 1.479 0.6707 0.0124 0.1486 398SOL HW2 1201 0.414 3.934 1.405 0.0711 -1.7207 -0.8603 399SOL OW 1202 0.809 4.483 0.347 -0.2611 0.7646 0.1739 399SOL HW1 1203 0.767 4.399 0.364 -0.6011 1.2526 1.7732 399SOL HW2 1204 0.852 4.471 0.261 -0.1725 -1.0779 0.4549 400SOL OW 1205 1.421 4.108 0.978 -0.1089 -0.5238 -0.2757 400SOL HW1 1206 1.447 4.191 0.938 -0.3960 -0.2320 0.1439 400SOL HW2 1207 1.327 4.101 0.962 -0.4209 0.0976 1.2638 401SOL OW 1208 1.116 5.096 1.012 0.4549 0.0886 0.3699 401SOL HW1 1209 1.154 5.008 1.017 -1.5898 -0.7506 1.1735 401SOL HW2 1210 1.067 5.106 1.094 -1.0899 1.1583 -0.6731 402SOL OW 1211 1.627 4.018 0.721 0.1066 -0.1569 0.0745 402SOL HW1 1212 1.550 4.073 0.728 -1.3443 -2.3547 1.3460 402SOL HW2 1213 1.630 3.993 0.628 -2.1107 -2.0991 0.5231 403SOL OW 1214 1.637 4.544 1.127 0.4076 0.0247 -0.1195 403SOL HW1 1215 1.661 4.456 1.155 -1.7998 -0.6555 -0.3595 403SOL HW2 1216 1.693 4.561 1.050 -0.2257 -1.7304 -0.9719 404SOL OW 1217 1.114 3.868 1.504 0.7953 0.3108 -0.0490 404SOL HW1 1218 1.130 3.922 1.426 1.1771 1.4430 0.8134 404SOL HW2 1219 1.185 3.891 1.564 -0.1251 0.2324 1.0682 405SOL OW 1220 0.577 4.326 1.429 -0.0514 0.0346 -0.4301 405SOL HW1 1221 0.489 4.329 1.464 -0.2782 2.5389 -1.1977 405SOL HW2 1222 0.566 4.296 1.338 0.1494 -2.2420 0.2750 406SOL OW 1223 1.855 4.096 1.192 -0.5542 -0.5009 -0.7265 406SOL HW1 1224 1.866 4.015 1.141 -0.4018 -0.7220 -0.3499 406SOL HW2 1225 1.908 4.161 1.146 1.6777 -1.3508 0.6020 407SOL OW 1226 0.285 3.513 0.200 0.9297 -0.6739 0.2481 407SOL HW1 1227 0.312 3.422 0.187 -1.4581 -0.9607 -3.1471 407SOL HW2 1228 0.340 3.562 0.139 -0.9281 -0.4013 -1.2339 408SOL OW 1229 1.197 4.480 0.537 -0.1027 -0.4881 -0.1087 408SOL HW1 1230 1.202 4.575 0.537 -3.0183 -0.2947 -2.5864 408SOL HW2 1231 1.131 4.459 0.603 2.3662 -0.9394 2.2494 409SOL OW 1232 1.438 3.842 1.241 0.0993 0.1698 -0.0619 409SOL HW1 1233 1.487 3.790 1.306 0.7948 -0.3425 -0.9991 409SOL HW2 1234 1.457 3.933 1.265 2.3942 -0.0301 -1.0786 410SOL OW 1235 1.805 2.712 0.154 0.5640 0.3294 -0.0241 410SOL HW1 1236 1.770 2.722 0.242 1.1762 -0.3986 0.2970 410SOL HW2 1237 1.803 2.800 0.117 0.5705 0.6747 0.8088 411SOL OW 1238 0.568 4.069 0.932 0.3465 0.0349 -0.2502 411SOL HW1 1239 0.607 3.982 0.916 -0.6980 -1.0146 2.7313 411SOL HW2 1240 0.477 4.060 0.906 0.2951 0.2856 -0.1571 412SOL OW 1241 1.278 4.375 1.356 0.1413 -0.4142 -0.4235 412SOL HW1 1242 1.368 4.406 1.354 -0.0337 0.3248 2.8033 412SOL HW2 1243 1.225 4.454 1.347 -0.2287 -0.6674 -0.4853 413SOL OW 1244 0.995 4.102 0.382 0.1483 -0.2754 0.1131 413SOL HW1 1245 0.948 4.122 0.463 0.3647 -1.2820 0.4980 413SOL HW2 1246 1.005 4.186 0.338 -0.9647 0.1135 0.5981 414SOL OW 1247 0.744 3.952 1.291 -0.5983 -0.1424 -0.0877 414SOL HW1 1248 0.742 3.861 1.260 -1.6399 -0.2037 0.1579 414SOL HW2 1249 0.665 3.961 1.344 -1.8267 1.6338 -2.1871 415SOL OW 1250 0.699 3.800 0.906 -0.1534 -0.3203 0.0240 415SOL HW1 1251 0.793 3.785 0.921 0.0661 3.3748 2.6167 415SOL HW2 1252 0.657 3.765 0.984 -0.7584 0.1837 -0.0793 416SOL OW 1253 0.311 3.625 0.530 -0.3264 -0.4243 0.0926 416SOL HW1 1254 0.356 3.683 0.591 -0.4639 0.7824 -0.9359 416SOL HW2 1255 0.367 3.623 0.453 -0.6046 -1.2225 -0.0978 417SOL OW 1256 0.283 5.117 1.532 0.0473 0.5362 0.8229 417SOL HW1 1257 0.294 5.093 1.440 1.1769 1.8769 0.6025 417SOL HW2 1258 0.347 5.064 1.579 1.3372 1.8033 0.5266 418SOL OW 1259 1.067 4.273 1.195 -0.0447 -0.0128 0.6426 418SOL HW1 1260 0.991 4.289 1.252 -0.2016 -1.6450 0.9274 418SOL HW2 1261 1.141 4.269 1.255 0.4483 2.7570 0.2387 419SOL OW 1262 0.738 3.892 0.594 -0.3769 -0.0640 -0.3782 419SOL HW1 1263 0.765 3.804 0.620 0.6872 0.0450 -1.0671 419SOL HW2 1264 0.819 3.943 0.595 -0.6540 0.4299 -1.8764 420SOL OW 1265 0.459 3.796 0.688 -0.1528 -0.1968 0.2469 420SOL HW1 1266 0.526 3.807 0.622 0.1173 2.7807 0.9775 420SOL HW2 1267 0.503 3.817 0.771 -1.0248 -1.8215 1.1363 421SOL OW 1268 1.889 3.185 0.005 0.0877 -0.2422 -0.2463 421SOL HW1 1269 1.934 3.102 0.024 1.7259 0.5703 -0.5361 421SOL HW2 1270 1.830 3.164 -0.067 0.3821 -1.2047 -0.2127 422SOL OW 1271 0.962 4.865 1.560 0.3993 -0.3103 -0.0351 422SOL HW1 1272 1.018 4.789 1.577 0.2291 -0.5281 -0.4352 422SOL HW2 1273 0.920 4.845 1.476 -1.2677 -0.7470 0.8827 423SOL OW 1274 0.366 2.571 0.023 0.0728 -0.8820 -0.0896 423SOL HW1 1275 0.413 2.521 -0.044 0.2241 -0.7225 -0.1030 423SOL HW2 1276 0.302 2.622 -0.026 -0.8622 -1.9190 0.0197 424SOL OW 1277 0.732 4.421 1.020 -0.6473 0.3359 0.4633 424SOL HW1 1278 0.822 4.389 1.024 -0.5598 0.4285 -0.6849 424SOL HW2 1279 0.681 4.356 1.068 0.0288 0.2785 1.1155 425SOL OW 1280 1.015 4.323 0.819 0.8305 -0.0692 -0.0010 425SOL HW1 1281 1.069 4.254 0.857 1.1603 0.3782 0.3408 425SOL HW2 1282 1.018 4.394 0.882 -2.5196 -1.0915 1.4125 426SOL OW 1283 0.562 3.711 0.393 0.4006 0.3242 -0.0536 426SOL HW1 1284 0.595 3.703 0.304 0.4131 -2.2284 0.1471 426SOL HW2 1285 0.638 3.691 0.448 0.1456 0.9203 0.5150 427SOL OW 1286 1.044 3.954 0.054 -0.0691 0.5024 -0.0125 427SOL HW1 1287 1.126 3.965 0.103 0.9561 1.4503 -1.8921 427SOL HW2 1288 0.976 3.981 0.116 1.0630 0.0812 1.4463 428SOL OW 1289 1.065 3.964 1.226 -0.5031 -0.9746 0.2873 428SOL HW1 1290 1.059 4.054 1.257 0.0673 -0.7679 -0.2009 428SOL HW2 1291 0.998 3.917 1.275 -0.7330 -0.3032 0.6132 429SOL OW 1292 0.139 4.100 0.106 0.1852 0.9322 0.1010 429SOL HW1 1293 0.063 4.153 0.081 0.5740 0.9495 -1.0673 429SOL HW2 1294 0.214 4.156 0.085 0.5404 0.7070 0.7707 430SOL OW 1295 0.861 3.741 0.341 0.1374 0.7142 -0.0483 430SOL HW1 1296 0.942 3.773 0.381 1.2359 -1.3670 -0.5441 430SOL HW2 1297 0.818 3.819 0.308 1.7469 1.8978 0.6076 431SOL OW 1298 1.588 3.929 0.459 -0.2163 0.5480 0.5641 431SOL HW1 1299 1.658 3.937 0.395 -0.8744 0.3631 -0.1905 431SOL HW2 1300 1.515 3.978 0.420 -1.8795 -2.8528 -0.6649 432SOL OW 1301 1.694 4.818 0.845 0.4755 -0.2589 -0.2198 432SOL HW1 1302 1.645 4.741 0.818 0.9685 -0.8715 0.6264 432SOL HW2 1303 1.644 4.854 0.919 0.6245 -0.1739 -0.1602 433SOL OW 1304 1.106 5.105 1.576 -0.4980 -0.0945 -0.0378 433SOL HW1 1305 1.063 5.029 1.538 -0.5412 -1.5982 2.9020 433SOL HW2 1306 1.198 5.079 1.585 -0.8550 -0.5689 2.7142 434SOL OW 1307 1.128 4.036 0.947 -0.1532 -0.0020 0.3197 434SOL HW1 1308 1.038 4.055 0.920 0.6325 2.1320 -0.9259 434SOL HW2 1309 1.123 4.026 1.042 -1.2826 2.9385 0.6073 435SOL OW 1310 2.077 3.930 1.340 0.7006 0.0641 -0.1580 435SOL HW1 1311 2.101 3.878 1.264 -0.3854 -0.8218 0.1029 435SOL HW2 1312 2.001 3.885 1.378 1.2184 0.4974 1.4381 436SOL OW 1313 1.324 3.976 1.649 -0.0407 -0.6039 0.4104 436SOL HW1 1314 1.314 3.973 1.744 -0.8235 0.5360 0.3794 436SOL HW2 1315 1.356 4.065 1.631 -2.2536 0.0178 -0.5785 437SOL OW 1316 2.244 3.762 0.355 0.0284 0.3648 0.1602 437SOL HW1 1317 2.187 3.693 0.320 -0.8216 0.7566 0.7874 437SOL HW2 1318 2.308 3.777 0.285 -1.3254 0.7399 -1.0119 438SOL OW 1319 2.106 4.485 0.723 -0.3773 -0.3084 0.0489 438SOL HW1 1320 2.012 4.504 0.728 -0.3671 -0.1541 -0.3016 438SOL HW2 1321 2.111 4.390 0.728 -0.5054 -0.2765 0.7708 439SOL OW 1322 1.949 3.362 0.173 -0.2864 0.2005 0.5757 439SOL HW1 1323 1.955 3.319 0.259 -0.7638 -1.2680 -0.1261 439SOL HW2 1324 1.920 3.293 0.114 -1.2289 1.5370 -0.5264 440SOL OW 1325 1.468 4.679 1.541 0.0148 0.7283 -0.7367 440SOL HW1 1326 1.510 4.703 1.458 1.7018 -1.5780 -0.5713 440SOL HW2 1327 1.375 4.678 1.520 0.2434 2.5761 -1.9689 441SOL OW 1328 1.797 4.402 1.483 0.3985 0.3288 0.2039 441SOL HW1 1329 1.834 4.318 1.457 -1.9801 -0.2618 -1.3309 441SOL HW2 1330 1.873 4.455 1.507 2.0404 -1.6975 -0.4206 442SOL OW 1331 1.395 3.419 0.566 0.0209 0.4424 -0.0485 442SOL HW1 1332 1.323 3.480 0.582 -0.8203 -0.4606 -0.3161 442SOL HW2 1333 1.467 3.473 0.533 -0.3083 1.4493 0.8633 443SOL OW 1334 0.421 4.232 0.262 0.3258 0.1829 -0.0123 443SOL HW1 1335 0.489 4.206 0.324 1.5347 1.1259 -0.9292 443SOL HW2 1336 0.449 4.194 0.178 -1.9833 -2.2139 0.2833 444SOL OW 1337 1.258 5.372 1.425 0.2907 -0.0097 0.0859 444SOL HW1 1338 1.224 5.418 1.502 0.0001 0.6654 -0.4492 444SOL HW2 1339 1.352 5.390 1.426 0.2824 0.0203 0.2666 445SOL OW 1340 2.239 4.106 1.120 -0.3349 0.4474 0.0457 445SOL HW1 1341 2.234 4.137 1.029 0.3319 0.7914 0.1188 445SOL HW2 1342 2.246 4.011 1.113 -0.1102 0.4879 -0.2719 446SOL OW 1343 0.055 4.286 0.414 -0.0333 0.0855 -0.1072 446SOL HW1 1344 0.115 4.307 0.487 1.1041 0.2130 -1.0691 446SOL HW2 1345 0.032 4.194 0.428 -0.3253 0.2864 0.7755 447SOL OW 1346 0.924 4.160 1.457 -0.4370 0.3474 0.5613 447SOL HW1 1347 0.864 4.091 1.430 0.6982 -0.0828 -0.9392 447SOL HW2 1348 0.882 4.241 1.430 -0.3613 0.0516 -0.4367 448SOL OW 1349 1.484 3.590 1.440 -0.2968 -0.2154 0.0894 448SOL HW1 1350 1.420 3.569 1.509 -1.8879 2.3993 -0.5402 448SOL HW2 1351 1.448 3.549 1.361 -0.0467 -0.6395 0.1966 449SOL OW 1352 0.796 2.807 0.799 0.1594 0.2573 -0.0113 449SOL HW1 1353 0.748 2.771 0.725 -0.8848 0.8756 0.3682 449SOL HW2 1354 0.814 2.731 0.855 -0.9256 0.1283 0.1582 450SOL OW 1355 1.374 4.032 0.317 -0.1013 0.8841 -0.2610 450SOL HW1 1356 1.346 3.942 0.301 0.3048 0.8405 -0.7092 450SOL HW2 1357 1.355 4.079 0.236 -0.9637 1.3592 0.2167 451SOL OW 1358 1.502 3.604 0.815 -0.0726 0.1526 0.2665 451SOL HW1 1359 1.540 3.538 0.873 0.8314 0.7173 0.3258 451SOL HW2 1360 1.514 3.687 0.861 0.2482 0.5536 -0.5294 452SOL OW 1361 1.789 4.976 1.190 0.1232 0.1635 0.7350 452SOL HW1 1362 1.868 4.985 1.135 -0.2000 -0.0938 0.2274 452SOL HW2 1363 1.803 5.038 1.262 0.6314 0.3754 0.4566 453SOL OW 1364 2.052 4.818 1.099 -0.4299 0.1902 0.3158 453SOL HW1 1365 1.990 4.796 1.168 -0.2092 -2.1946 -0.2275 453SOL HW2 1366 2.012 4.783 1.019 0.0330 1.5980 -0.5362 454SOL OW 1367 1.720 0.435 0.456 -0.1171 0.2682 -0.0200 454SOL HW1 1368 1.734 0.526 0.480 -1.7140 0.9663 -1.6885 454SOL HW2 1369 1.807 0.403 0.430 0.2960 1.5499 -0.2296 455SOL OW 1370 1.799 1.498 0.657 0.1082 0.0571 -0.4823 455SOL HW1 1371 1.716 1.512 0.702 0.7341 2.0111 0.0958 455SOL HW2 1372 1.783 1.527 0.568 -0.1629 -0.7005 -0.6873 456SOL OW 1373 2.097 1.439 1.280 -0.1325 0.3596 -0.2625 456SOL HW1 1374 2.022 1.495 1.301 1.6999 2.2739 1.3665 456SOL HW2 1375 2.139 1.423 1.365 2.2745 0.7344 -1.3596 457SOL OW 1376 1.953 0.339 0.345 0.1038 -0.4454 0.3630 457SOL HW1 1377 2.041 0.373 0.363 0.9294 -1.6204 -1.3769 457SOL HW2 1378 1.962 0.244 0.352 -0.5693 -0.6865 -1.7148 458SOL OW 1379 0.877 2.920 1.538 0.0914 -0.0656 -0.3154 458SOL HW1 1380 0.955 2.895 1.586 -0.4990 -0.5696 0.3886 458SOL HW2 1381 0.898 2.901 1.446 0.5238 -0.8926 -0.0458 459SOL OW 1382 2.086 0.861 1.090 -0.4475 0.5743 0.1604 459SOL HW1 1383 2.152 0.928 1.069 -0.0207 0.2206 0.3717 459SOL HW2 1384 2.125 0.813 1.163 0.1046 -1.1756 -1.2799 460SOL OW 1385 0.472 0.928 0.716 0.5487 -0.4289 -0.4958 460SOL HW1 1386 0.460 0.840 0.750 -0.1902 -0.2073 -0.1799 460SOL HW2 1387 0.498 0.980 0.792 -1.7529 0.2052 -0.1136 461SOL OW 1388 1.855 5.549 1.390 -0.2065 -0.5703 0.5658 461SOL HW1 1389 1.903 5.621 1.348 0.2304 -1.0042 0.3146 461SOL HW2 1390 1.792 5.520 1.324 0.1784 -0.9588 0.3627 462SOL OW 1391 0.821 0.385 0.487 0.3827 -0.2656 0.4457 462SOL HW1 1392 0.835 0.391 0.581 2.5539 -1.7680 0.2381 462SOL HW2 1393 0.880 0.316 0.458 -0.1925 0.2482 -2.0301 463SOL OW 1394 0.218 4.373 0.603 0.0389 0.1749 -0.6393 463SOL HW1 1395 0.295 4.414 0.563 0.1346 1.5404 0.9117 463SOL HW2 1396 0.229 4.388 0.697 -1.3735 -0.9250 -0.2886 464SOL OW 1397 1.552 0.343 0.278 0.1759 0.1443 0.1757 464SOL HW1 1398 1.521 0.409 0.216 0.0681 -0.5946 -0.5661 464SOL HW2 1399 1.614 0.389 0.334 -0.8875 1.1949 0.5016 465SOL OW 1400 0.501 3.993 0.461 0.2728 0.2369 0.1971 465SOL HW1 1401 0.563 3.985 0.533 1.1115 -2.0686 -0.7470 465SOL HW2 1402 0.529 3.926 0.398 -2.0450 0.4440 -1.0824 466SOL OW 1403 0.178 1.336 0.644 0.4063 0.1462 -0.7181 466SOL HW1 1404 0.211 1.391 0.573 -0.4736 1.6054 -0.0146 466SOL HW2 1405 0.226 1.254 0.635 0.8619 0.5970 -2.5239 467SOL OW 1406 1.815 0.465 0.133 -0.1627 0.7539 -0.3621 467SOL HW1 1407 1.854 0.423 0.209 -1.7233 -0.9884 -0.4867 467SOL HW2 1408 1.764 0.538 0.169 1.2227 1.5481 0.0103 468SOL OW 1409 2.056 5.376 1.580 0.5213 -0.0824 0.8778 468SOL HW1 1410 2.104 5.293 1.579 -1.9673 -1.5414 0.5292 468SOL HW2 1411 2.041 5.396 1.488 2.2587 1.4627 0.9032 469SOL OW 1412 0.265 4.551 1.516 0.1964 0.7945 0.8352 469SOL HW1 1413 0.266 4.615 1.587 -0.5734 0.8711 0.7752 469SOL HW2 1414 0.300 4.471 1.556 -0.5690 0.7396 1.3976 470SOL OW 1415 2.235 4.643 0.891 -0.3369 -0.1474 0.0549 470SOL HW1 1416 2.175 4.710 0.924 -0.8904 -1.4719 1.7454 470SOL HW2 1417 2.184 4.593 0.828 -0.1494 0.5065 -0.6292 471SOL OW 1418 1.751 1.994 1.281 0.1349 -0.5063 -0.3607 471SOL HW1 1419 1.836 1.964 1.312 -0.0159 -1.4576 -0.8693 471SOL HW2 1420 1.733 2.073 1.332 1.8604 0.3528 -1.0832 472SOL OW 1421 2.205 4.811 0.328 0.6169 0.4339 -0.2066 472SOL HW1 1422 2.118 4.773 0.324 0.6166 0.6203 -2.3873 472SOL HW2 1423 2.237 4.790 0.416 -1.6477 0.4567 0.6316 473SOL OW 1424 0.254 0.842 0.940 -0.4006 -0.0490 0.6637 473SOL HW1 1425 0.307 0.826 1.018 -0.5131 0.2543 0.8022 473SOL HW2 1426 0.257 0.759 0.893 -0.2194 -0.1931 0.9217 474SOL OW 1427 0.332 5.298 1.140 -0.1139 -0.0354 0.0592 474SOL HW1 1428 0.344 5.382 1.184 0.8087 0.0157 -0.2985 474SOL HW2 1429 0.410 5.286 1.087 0.2965 -1.6527 0.9832 475SOL OW 1430 1.616 4.966 1.498 0.5208 0.0660 0.0499 475SOL HW1 1431 1.614 4.928 1.410 1.0217 -0.4653 0.2717 475SOL HW2 1432 1.709 4.975 1.518 0.4011 1.3323 0.0286 476SOL OW 1433 0.088 0.933 0.191 0.3453 -0.2264 0.1242 476SOL HW1 1434 0.129 0.926 0.105 -0.0234 -1.7284 0.0614 476SOL HW2 1435 0.022 1.002 0.182 0.6996 0.0147 -0.6297 477SOL OW 1436 1.786 4.210 0.807 -0.0472 0.1816 -0.1334 477SOL HW1 1437 1.869 4.201 0.760 0.3136 -1.7836 0.8510 477SOL HW2 1438 1.730 4.142 0.769 -0.4796 0.0419 0.7566 478SOL OW 1439 1.667 5.483 1.158 0.2473 0.0935 0.1602 478SOL HW1 1440 1.725 5.519 1.091 -0.1624 3.1431 1.4082 478SOL HW2 1441 1.589 5.538 1.154 -0.7953 -1.2688 1.4436 479SOL OW 1442 1.831 0.867 0.951 -0.0236 -0.1415 0.2590 479SOL HW1 1443 1.835 0.904 0.863 -0.2622 -1.0833 -0.1394 479SOL HW2 1444 1.920 0.875 0.984 -0.1077 0.9754 0.2515 480SOL OW 1445 1.032 3.192 0.046 0.0008 -0.0621 0.3554 480SOL HW1 1446 0.961 3.152 0.097 -1.0487 -0.6796 -1.5660 480SOL HW2 1447 1.088 3.118 0.022 -0.0544 0.1020 -0.2572 481SOL OW 1448 1.099 4.972 0.486 1.3793 0.5858 0.5060 481SOL HW1 1449 1.177 5.017 0.520 0.8527 1.1467 0.9854 481SOL HW2 1450 1.054 4.940 0.564 0.4651 1.3796 0.3175 482SOL OW 1451 1.966 4.486 0.360 0.0303 0.0977 0.0751 482SOL HW1 1452 1.973 4.391 0.361 0.3039 0.1320 1.2058 482SOL HW2 1453 1.891 4.504 0.303 -0.7248 -0.8273 0.7699 483SOL OW 1454 0.626 4.728 0.309 -0.1293 -0.2020 0.1976 483SOL HW1 1455 0.559 4.660 0.300 0.5850 -1.1882 2.1458 483SOL HW2 1456 0.708 4.680 0.309 0.5271 0.9170 -1.1223 484SOL OW 1457 0.055 1.102 1.469 0.3503 -0.3769 0.4517 484SOL HW1 1458 0.056 1.022 1.521 0.9716 -0.5898 0.1029 484SOL HW2 1459 0.002 1.163 1.521 -0.2319 -1.0539 0.6487 485SOL OW 1460 0.026 2.279 1.448 0.2626 -0.2667 -0.1654 485SOL HW1 1461 -0.052 2.333 1.458 0.4903 0.3306 -1.5555 485SOL HW2 1462 0.078 2.296 1.526 0.0783 1.1014 -0.3427 486SOL OW 1463 1.021 0.620 0.455 0.2245 -0.0016 -0.1107 486SOL HW1 1464 1.109 0.649 0.434 0.0317 0.4290 -0.3265 486SOL HW2 1465 1.011 0.537 0.410 1.1325 -0.8872 1.3090 487SOL OW 1466 1.771 4.499 0.158 -0.3377 0.3202 -0.1739 487SOL HW1 1467 1.721 4.476 0.237 -1.1197 1.8011 -0.2302 487SOL HW2 1468 1.706 4.499 0.088 0.0118 0.8179 -0.4992 488SOL OW 1469 0.708 0.477 0.023 0.3414 -0.1320 -0.2617 488SOL HW1 1470 0.708 0.522 0.107 -1.3371 0.4772 -0.5937 488SOL HW2 1471 0.715 0.384 0.046 1.6477 0.1440 0.4863 489SOL OW 1472 2.160 1.414 0.627 0.5616 0.7212 0.3996 489SOL HW1 1473 2.144 1.487 0.567 1.9193 1.1421 0.5341 489SOL HW2 1474 2.233 1.366 0.588 -0.6910 -0.9042 0.0188 490SOL OW 1475 1.965 1.256 0.419 -0.1942 0.0756 0.1735 490SOL HW1 1476 1.991 1.348 0.424 0.0794 -0.0354 0.8737 490SOL HW2 1477 1.922 1.239 0.503 2.2388 -1.1958 1.1940 491SOL OW 1478 0.865 4.771 0.513 -0.0256 0.3307 0.1307 491SOL HW1 1479 0.862 4.725 0.429 -1.1802 0.1905 0.2426 491SOL HW2 1480 0.793 4.733 0.564 0.7620 0.3041 1.2416 492SOL OW 1481 0.640 5.135 1.563 0.3795 -0.5592 -0.0528 492SOL HW1 1482 0.723 5.144 1.611 0.5867 -0.1981 -0.4724 492SOL HW2 1483 0.653 5.188 1.484 -0.7558 0.6212 0.5483 493SOL OW 1484 2.111 5.773 1.609 -0.2438 -0.1575 0.0493 493SOL HW1 1485 2.187 5.751 1.662 0.4034 0.2010 -0.7277 493SOL HW2 1486 2.057 5.694 1.609 0.8811 -0.9279 -0.6992 494SOL OW 1487 1.854 1.521 1.396 0.0416 -0.5972 -0.6387 494SOL HW1 1488 1.811 1.564 1.323 -0.2363 0.8984 0.4081 494SOL HW2 1489 1.833 1.574 1.473 1.6155 -1.2706 0.2954 495SOL OW 1490 2.217 1.100 0.872 0.2446 0.6024 0.0725 495SOL HW1 1491 2.309 1.076 0.864 -0.3226 -1.4147 -0.4287 495SOL HW2 1492 2.176 1.067 0.792 -1.1134 0.5913 0.7566 496SOL OW 1493 0.108 1.731 0.918 0.3874 -0.3749 0.3341 496SOL HW1 1494 0.022 1.695 0.938 0.2452 -0.7347 -0.8622 496SOL HW2 1495 0.165 1.694 0.985 -0.0542 -1.6201 0.0479 497SOL OW 1496 0.537 4.731 0.640 0.4395 -0.6760 -0.7696 497SOL HW1 1497 0.464 4.687 0.596 0.4170 -0.9829 -0.4188 497SOL HW2 1498 0.595 4.661 0.668 0.6229 -0.4589 -0.6040 498SOL OW 1499 0.690 4.214 0.096 -0.4999 0.5741 -0.7425 498SOL HW1 1500 0.763 4.208 0.035 -0.5604 0.4017 -0.7968 498SOL HW2 1501 0.633 4.282 0.060 0.0604 1.3160 -0.2559 499SOL OW 1502 0.427 0.741 0.434 -0.4914 -0.6248 -0.0219 499SOL HW1 1503 0.502 0.800 0.439 0.6532 -2.0217 -0.7138 499SOL HW2 1504 0.352 0.799 0.418 0.3969 0.7873 0.8683 500SOL OW 1505 1.750 0.750 0.533 -0.2916 0.4371 0.6050 500SOL HW1 1506 1.821 0.811 0.551 0.6934 -0.2709 -0.8668 500SOL HW2 1507 1.670 0.801 0.548 0.5046 1.0160 2.9431 501SOL OW 1508 1.721 1.836 0.090 0.0061 0.3411 -0.0142 501SOL HW1 1509 1.728 1.886 0.009 2.2614 1.1685 0.6697 501SOL HW2 1510 1.811 1.824 0.119 -0.7974 0.2894 2.5275 502SOL OW 1511 1.710 2.432 0.438 -0.3095 0.1792 0.0540 502SOL HW1 1512 1.661 2.364 0.484 0.7595 -0.5433 0.1403 502SOL HW2 1513 1.802 2.406 0.447 0.0489 1.1512 -0.6926 503SOL OW 1514 2.087 2.371 0.103 -0.5079 0.1787 0.5609 503SOL HW1 1515 2.102 2.439 0.168 2.0283 0.7799 -0.6403 503SOL HW2 1516 2.034 2.412 0.035 -3.4726 -0.5511 2.3941 504SOL OW 1517 2.255 3.575 0.626 -0.0347 0.5009 -0.2235 504SOL HW1 1518 2.322 3.571 0.558 1.0454 2.2873 0.7071 504SOL HW2 1519 2.246 3.484 0.656 -0.4076 -0.2667 -2.5997 505SOL OW 1520 0.118 3.392 0.798 0.4694 -0.4450 -0.5353 505SOL HW1 1521 0.093 3.310 0.840 -0.0094 0.5321 1.1263 505SOL HW2 1522 0.171 3.366 0.723 0.0689 -2.2790 -0.1834 506SOL OW 1523 2.114 2.970 0.468 -0.7605 -0.4082 0.5946 506SOL HW1 1524 2.189 2.996 0.414 -1.7516 -0.4980 -0.8380 506SOL HW2 1525 2.152 2.915 0.536 0.4571 -0.6285 -0.2469 507SOL OW 1526 1.691 2.698 0.828 -0.4629 0.1032 0.1978 507SOL HW1 1527 1.731 2.760 0.766 0.6125 0.9182 1.6879 507SOL HW2 1528 1.715 2.612 0.794 -2.2395 0.4803 -2.0669 508SOL OW 1529 2.029 3.940 0.070 0.2071 0.2272 0.4510 508SOL HW1 1530 2.099 3.998 0.040 -0.6167 1.8842 1.7243 508SOL HW2 1531 2.061 3.852 0.050 1.4282 1.1004 -1.5615 509SOL OW 1532 1.934 3.389 1.359 -0.3176 0.3263 -0.1993 509SOL HW1 1533 1.992 3.461 1.337 -0.2531 0.2151 -0.3976 509SOL HW2 1534 1.963 3.317 1.303 -0.0737 0.0042 0.3409 510SOL OW 1535 2.281 2.730 1.235 -0.3730 0.0122 -0.1480 510SOL HW1 1536 2.220 2.670 1.192 0.5624 0.6020 -2.3377 510SOL HW2 1537 2.343 2.672 1.281 0.0627 -0.6957 -1.6064 511SOL OW 1538 1.055 0.836 0.183 0.2781 -0.2363 0.7124 511SOL HW1 1539 1.133 0.853 0.130 -0.5078 1.9250 0.2020 511SOL HW2 1540 1.023 0.751 0.153 1.5621 -0.4095 -0.1581 512SOL OW 1541 0.309 2.044 0.259 0.1652 0.3334 -0.1696 512SOL HW1 1542 0.309 2.052 0.164 -0.6485 -0.0261 -0.1988 512SOL HW2 1543 0.234 1.988 0.279 1.6876 -1.5133 0.5112 513SOL OW 1544 2.159 3.230 0.603 0.4014 -0.0429 -0.3601 513SOL HW1 1545 2.236 3.213 0.549 0.5274 -2.2495 0.5125 513SOL HW2 1546 2.172 3.176 0.681 -1.1146 1.0347 0.6430 514SOL OW 1547 2.113 3.598 1.309 -0.2200 -0.9829 -0.0557 514SOL HW1 1548 2.133 3.650 1.387 -2.8880 0.0042 0.0106 514SOL HW2 1549 2.196 3.590 1.263 0.5791 1.8896 0.8187 515SOL OW 1550 0.251 1.974 1.128 -0.3219 -0.2633 0.0253 515SOL HW1 1551 0.329 2.020 1.160 -0.4557 -1.2625 1.8581 515SOL HW2 1552 0.189 2.043 1.107 0.4111 0.4792 0.2768 516SOL OW 1553 2.223 3.213 1.538 0.0541 -0.3750 -0.0260 516SOL HW1 1554 2.142 3.221 1.588 0.1449 1.1786 -0.1022 516SOL HW2 1555 2.222 3.123 1.505 -1.5933 -0.4067 0.0605 517SOL OW 1556 0.895 1.015 0.363 -0.4462 0.2385 -0.0886 517SOL HW1 1557 0.926 0.973 0.283 -0.2670 -0.2683 0.2457 517SOL HW2 1558 0.974 1.025 0.417 -0.6496 0.1281 0.2318 518SOL OW 1559 2.314 3.020 0.275 -0.2361 -0.4052 0.0000 518SOL HW1 1560 2.396 2.999 0.230 0.4872 0.7378 0.7995 518SOL HW2 1561 2.338 3.085 0.341 -1.7615 -0.1496 0.3096 519SOL OW 1562 2.314 3.603 0.903 0.2479 0.2106 0.3351 519SOL HW1 1563 2.372 3.531 0.875 -2.3944 -1.8820 0.1619 519SOL HW2 1564 2.280 3.640 0.822 0.1786 0.4620 0.4782 520SOL OW 1565 2.146 2.114 0.142 -0.0450 -0.3862 -0.3018 520SOL HW1 1566 2.137 2.210 0.138 -0.5003 -0.3350 1.6899 520SOL HW2 1567 2.192 2.098 0.225 -0.4156 -1.9223 -0.3944 521SOL OW 1568 1.726 2.402 0.772 0.0004 -0.2610 -0.3762 521SOL HW1 1569 1.671 2.365 0.703 -0.3071 3.1182 -1.9828 521SOL HW2 1570 1.788 2.332 0.793 -2.8406 -2.9769 -0.7950 522SOL OW 1571 0.272 2.176 0.780 -0.7603 -0.5020 -0.1276 522SOL HW1 1572 0.209 2.110 0.808 -1.2078 -0.1061 -0.1867 522SOL HW2 1573 0.218 2.250 0.752 -0.2293 0.7770 2.1375 523SOL OW 1574 0.334 2.896 0.818 -0.9469 -0.2751 0.0304 523SOL HW1 1575 0.417 2.849 0.827 1.2949 3.5018 -0.5342 523SOL HW2 1576 0.311 2.921 0.908 -0.1704 0.9113 -0.1060 524SOL OW 1577 1.761 3.557 1.467 -0.0136 0.1016 -0.4020 524SOL HW1 1578 1.818 3.486 1.437 0.4086 0.3826 -0.2615 524SOL HW2 1579 1.678 3.540 1.423 0.3948 0.1173 -1.1992 525SOL OW 1580 1.979 2.292 0.561 -0.4467 -0.4426 0.2702 525SOL HW1 1581 1.980 2.203 0.528 -1.5082 -0.1506 -0.5477 525SOL HW2 1582 1.935 2.286 0.646 1.8860 -1.1185 1.4503 526SOL OW 1583 0.086 2.343 0.460 0.1771 0.7052 0.1200 526SOL HW1 1584 0.090 2.249 0.441 0.1585 0.7769 -0.2323 526SOL HW2 1585 0.136 2.384 0.390 1.0989 0.8744 0.8671 527SOL OW 1586 0.104 2.397 0.719 0.1223 -0.1739 0.0232 527SOL HW1 1587 0.139 2.486 0.713 0.3293 -0.2569 0.0151 527SOL HW2 1588 0.079 2.375 0.629 -2.0007 0.7190 0.3743 528SOL OW 1589 1.043 1.417 0.018 -0.1899 0.3582 0.5946 528SOL HW1 1590 0.961 1.462 0.038 -0.9545 -0.3334 -0.9258 528SOL HW2 1591 1.035 1.393 -0.074 1.6102 0.0432 0.5158 529SOL OW 1592 2.020 2.588 0.556 -0.1757 0.7629 -0.4969 529SOL HW1 1593 2.008 2.496 0.578 0.4947 0.7872 -0.0208 529SOL HW2 1594 2.036 2.587 0.461 -0.9129 0.4585 -0.6149 530SOL OW 1595 0.391 1.874 0.909 -0.7622 -0.0017 0.0788 530SOL HW1 1596 0.338 1.893 0.987 1.7199 -0.5662 1.9612 530SOL HW2 1597 0.413 1.781 0.918 0.4972 0.2192 -0.6763 531SOL OW 1598 1.419 3.436 1.237 0.0536 -0.2980 -0.0717 531SOL HW1 1599 1.465 3.464 1.158 -0.3314 -1.1708 -0.6104 531SOL HW2 1600 1.433 3.341 1.241 -1.1068 -0.4649 0.1340 532SOL OW 1601 1.014 1.505 0.603 -0.2635 -0.2799 -0.1425 532SOL HW1 1602 1.010 1.594 0.638 -1.8297 0.0024 -1.0166 532SOL HW2 1603 1.030 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1.278 1.632 -0.8082 -0.0450 -0.0278 562SOL HW2 1693 0.762 1.279 1.517 0.7708 -0.8925 1.3013 563SOL OW 1694 1.930 4.340 1.045 0.4086 -0.1040 0.0851 563SOL HW1 1695 2.009 4.306 1.002 0.0284 -1.2246 0.2768 563SOL HW2 1696 1.870 4.357 0.972 1.3593 2.1943 -0.1980 564SOL OW 1697 2.005 4.563 1.572 -0.3298 0.1512 -0.6106 564SOL HW1 1698 2.010 4.641 1.628 -0.4337 -0.2711 -0.0165 564SOL HW2 1699 2.081 4.511 1.597 0.6411 0.8127 -2.1372 565SOL OW 1700 1.847 3.784 1.385 0.0487 -0.5177 -0.2043 565SOL HW1 1701 1.770 3.840 1.399 -1.0293 -2.3054 1.0965 565SOL HW2 1702 1.826 3.703 1.431 2.7061 -1.0335 0.1275 566SOL OW 1703 0.777 3.110 0.136 0.1049 0.0861 0.4708 566SOL HW1 1704 0.799 3.036 0.193 1.0178 -0.5567 -0.7146 566SOL HW2 1705 0.704 3.152 0.180 0.8429 -0.3682 2.1757 567SOL OW 1706 0.685 4.260 0.383 0.3216 0.7660 0.5892 567SOL HW1 1707 0.706 4.215 0.301 0.2441 -0.5843 1.3184 567SOL HW2 1708 0.736 4.215 0.450 -0.2311 1.3609 1.4198 568SOL OW 1709 0.310 4.389 1.060 0.0726 -0.6198 -0.0913 568SOL HW1 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0.0768 574SOL HW1 1728 1.096 5.472 1.647 -0.0551 0.6803 1.4673 574SOL HW2 1729 1.205 5.573 1.676 0.2118 1.0555 -0.7883 575SOL OW 1730 2.181 3.728 1.531 -0.8191 -0.6533 -0.1770 575SOL HW1 1731 2.209 3.637 1.538 0.1308 -0.3583 -0.1257 575SOL HW2 1732 2.118 3.739 1.603 -0.3304 -1.0441 0.3174 576SOL OW 1733 0.232 3.720 1.350 -0.1167 0.0380 -0.3260 576SOL HW1 1734 0.315 3.697 1.307 0.5806 0.1667 0.9409 576SOL HW2 1735 0.165 3.695 1.286 0.9522 1.3314 -1.9744 577SOL OW 1736 2.245 4.179 1.374 0.2276 -0.1486 -0.3545 577SOL HW1 1737 2.225 4.141 1.288 1.0489 -0.9375 -0.1921 577SOL HW2 1738 2.296 4.258 1.353 0.4872 -0.3761 -0.5881 578SOL OW 1739 1.485 5.706 1.490 0.5802 -0.5821 -0.4780 578SOL HW1 1740 1.504 5.763 1.565 -1.8710 -2.5922 1.7256 578SOL HW2 1741 1.435 5.761 1.430 0.0136 0.2026 0.7009 579SOL OW 1742 1.626 4.725 1.316 0.0275 -0.3743 -0.4978 579SOL HW1 1743 1.718 4.716 1.339 0.4019 -0.6284 -2.0755 579SOL HW2 1744 1.602 4.641 1.278 -1.0856 -0.6051 0.7100 580SOL OW 1745 1.644 2.375 0.180 0.3580 -0.1332 0.7186 580SOL HW1 1746 1.643 2.407 0.270 -1.1356 0.2596 0.5721 580SOL HW2 1747 1.556 2.392 0.147 0.7504 -0.6985 -0.6717 581SOL OW 1748 0.550 4.253 1.133 0.2217 0.3325 -0.0221 581SOL HW1 1749 0.545 4.187 1.064 -1.3761 -0.1297 0.5086 581SOL HW2 1750 0.472 4.307 1.119 -0.2272 0.1022 1.5340 582SOL OW 1751 0.281 3.220 1.285 0.6298 -0.3459 -0.4630 582SOL HW1 1752 0.315 3.198 1.198 0.5086 -0.3442 -0.5100 582SOL HW2 1753 0.315 3.308 1.302 0.4090 -0.2279 -0.6324 583SOL OW 1754 1.151 3.427 0.183 0.3198 0.2445 0.2156 583SOL HW1 1755 1.068 3.445 0.227 -0.1224 -1.5697 0.1399 583SOL HW2 1756 1.131 3.359 0.120 2.0365 -0.8206 0.7904 584SOL OW 1757 0.305 3.784 0.929 -0.2043 -0.3230 -0.4598 584SOL HW1 1758 0.309 3.755 0.838 -3.1245 -0.2305 -0.6119 584SOL HW2 1759 0.266 3.871 0.925 2.4611 0.9701 0.6303 585SOL OW 1760 0.185 4.085 1.116 0.7646 0.4104 -0.3603 585SOL HW1 1761 0.091 4.077 1.132 1.0509 -1.7475 0.2922 585SOL HW2 1762 0.207 4.175 1.143 -0.8975 0.5713 0.4517 586SOL OW 1763 0.233 4.095 1.447 -0.9243 -0.2959 -0.1133 586SOL HW1 1764 0.160 4.033 1.439 -0.5505 -0.6966 -0.5054 586SOL HW2 1765 0.212 4.164 1.384 -1.7366 0.3827 0.8942 587SOL OW 1766 0.895 1.513 1.642 0.0684 -0.3944 0.0188 587SOL HW1 1767 0.905 1.608 1.648 3.2033 -0.6119 -1.5003 587SOL HW2 1768 0.801 1.500 1.631 -0.4407 2.5017 0.7607 588SOL OW 1769 0.460 3.313 0.059 0.2242 0.3973 -0.6282 588SOL HW1 1770 0.511 3.257 0.001 0.7234 0.4729 -0.2580 588SOL HW2 1771 0.406 3.365 -0.000 2.4286 2.1391 -1.1431 589SOL OW 1772 1.635 3.801 0.022 0.0020 0.0909 0.0844 589SOL HW1 1773 1.686 3.720 0.019 0.6567 0.5449 -2.0732 589SOL HW2 1774 1.693 3.867 -0.017 0.2532 2.0539 3.6440 590SOL OW 1775 1.697 4.082 0.209 -0.3500 -0.9681 -0.5212 590SOL HW1 1776 1.727 4.112 0.123 -0.7513 1.3815 0.1293 590SOL HW2 1777 1.625 4.022 0.191 -0.0515 -0.9216 -1.8384 591SOL OW 1778 0.903 3.471 0.273 0.5952 -0.2409 0.1434 591SOL HW1 1779 0.857 3.553 0.290 0.8264 0.1654 -1.1069 591SOL HW2 1780 0.834 3.406 0.264 0.3675 -0.0281 0.3720 592SOL OW 1781 1.983 4.882 0.623 -0.6663 -0.0696 -0.2142 592SOL HW1 1782 1.955 4.852 0.709 -2.2907 0.7940 -0.4254 592SOL HW2 1783 2.066 4.928 0.639 -0.1051 -1.3599 0.6309 593SOL OW 1784 1.997 4.216 0.453 0.5288 -0.5149 -0.6427 593SOL HW1 1785 2.028 4.228 0.543 -0.4075 -0.0545 -0.3797 593SOL HW2 1786 2.038 4.134 0.425 0.0318 -1.1729 0.5495 594SOL OW 1787 2.233 3.839 1.073 -0.1040 -0.3301 -0.1355 594SOL HW1 1788 2.213 3.781 1.000 -0.1487 -0.1574 -0.2623 594SOL HW2 1789 2.303 3.795 1.121 0.6177 0.0354 -0.8534 2.33530 4.67061 1.65131 0.00000 0.00000 0.00000 0.00000 1.16765 1.16765 regressiontests-2026.2/complex/dd121/grompp.mdp000066400000000000000000000246401510733302300213430ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: mark (1302) ; On host: amd2 ; At date: Wed Dec 19 13:43:26 2012 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0 dt = 0.005 nsteps = 20 ; For exact run continuation or redoing part of a run init-step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 100 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld-seed = 1993 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 10 emstep = 0.01 ; Max number of iterations in relax-shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 1000 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 20 nstvout = 20 nstfout = 20 ; Output frequency for energies to log file and energy file nstlog = 0 nstcalcenergy = 100 nstenergy = 100 ; Output frequency and precision for .xtc file nstxtcout = 0 xtc-precision = 1000 ; This selects the subset of atoms for the .xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; Selection of energy groups energygrps = ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) cutoff-scheme = verlet ; nblist update frequency nstlist = 10 ; ns algorithm (simple or grid) ns-type = Grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-drift = -1 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 0.9 ; long-range cut-off for switched potentials rlistlong = -1 nstcalclr = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = PME coulomb-modifier = Potential-shift-Verlet rcoulomb-switch = 0 rcoulomb = 0.85 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon-rf = 0 ; Method for doing Van der Waals vdw-type = Cut-off vdw-modifier = Potential-shift-Verlet ; cut-off lengths rvdw-switch = 0 rvdw = 0.85 ; Apply long range dispersion corrections for Energy and Pressure DispCorr = No ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Seperate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 24 fourier_ny = 24 fourier_nz = 24 ; EWALD/PME/PPPM parameters pme-order = 4 ewald-rtol = 1e-05 ewald-geometry = 3d epsilon-surface = 0 optimize-fft = no ; IMPLICIT SOLVENT ALGORITHM implicit-solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb-algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 1 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 1 ; Dielectric coefficient of the implicit solvent gb-epsilon-solvent = 80 ; Salt concentration in M for Generalized Born models gb-saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa-surface-tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling tcoupl = v-rescale nsttcouple = 10 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc_grps = system ; Time constant (ps) and reference temperature (K) tau_t = 0.1 ref_t = 300 ; pressure coupling Pcoupl = Berendsen pcoupltype = Isotropic nstpcouple = 10 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 1 compressibility = 4.5e-5 ref_p = 1 ; Scaling of reference coordinates, No, All or COM refcoord-scaling = No ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = ; Number of time points to use for specifying annealing in each group annealing-npoints = ; List of times at the annealing points for each group annealing-time = ; Temp. at each annealing point, for each group. annealing-temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen-vel = no gen-temp = 300 gen-seed = 173529 ; OPTIONS FOR BONDS constraints = all-bonds ; Type of constraint algorithm constraint-algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = no ; Relative tolerance of shake shake-tol = 0.0001 ; Highest order in the expansion of the constraint coupling matrix lincs_order = 2 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs_iter = 5 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp-excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype = wall-density = wall-ewald-zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant-force pull = no ; ENFORCED ROTATION ; Enforced rotation: No or Yes rotation = no ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Conservative ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre-fc = 1000 disre-tau = 0 ; Output frequency for pair distances to energy file nstdisreout = 100 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 100 ; Free energy variables free-energy = no couple-moltype = couple-lambda0 = vdw-q couple-lambda1 = vdw-q couple-intramol = no init-lambda = -1 init-lambda-state = 0 delta-lambda = 0 nstdhdl = 100 fep-lambdas = mass-lambdas = coul-lambdas = vdw-lambdas = bonded-lambdas = restraint-lambdas = temperature-lambdas = init-lambda-weights = dhdl-print-energy = no sc-alpha = 0 sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; simulated tempering variables simulated-tempering = no simulated-tempering-scaling = geometric sim-temp-low = 300 sim-temp-high = 300 ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = E-xt = E-y = E-yt = E-z = E-zt = ; AdResS parameters adress = no ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 regressiontests-2026.2/complex/dd121/max-mpi-ranks000066400000000000000000000000031510733302300217270ustar00rootroot0000000000000012 regressiontests-2026.2/complex/dd121/reference_d.edr000066400000000000000000000035701510733302300222710ustar00rootroot00000000000000&, Connect BondskJ/molAnglekJ/mol Proper Dih.kJ/mol Improper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPressurebar Constr. rmsdBox-XnmBox-YnmBox-ZnmVolumenm^3Densitykg/m^3pVkJ/molEnthalpykJ/molVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-System_ R?tzG{,@GWݾ_@5"A?p@?"Es$@Hl@ܩJzk@ut6}Rm|@XD\Wµs-Ԛ@s0vB@@2X@cI{t?k@2ʔ2@T?Z"%6@kL#/c*J kL#E@u![@9D@c*J @9DX@te@}bJ@|3A8@r/@@|3A8@vIDx`=$@r0`=@"h@)n@s0vB?_ R??tzG{,@? <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 1 frames Energies (kJ/mol) Connect Bonds Angle Proper Dih. Improper Dih. LJ-14 0.00000e+00 4.66865e+01 2.11362e+01 1.55298e+00 3.19224e+01 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 1.31732e+03 3.82300e+03 -2.93492e+04 3.37591e+02 -2.37700e+04 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 4.56235e+03 -1.92076e+04 -1.92108e+04 3.12574e+02 6.00508e+02 Constr. rmsd 0.00000e+00 Box-X Box-Y Box-Z 2.33530e+00 4.67061e+00 1.65131e+00 Total Virial (kJ/mol) 1.28728e+03 -2.16009e+02 -1.53322e+02 -2.16009e+02 1.30949e+03 2.52682e+01 -1.53322e+02 2.52682e+01 9.88557e+02 Pressure (bar) 4.77024e+02 4.56075e+02 2.97349e+02 4.56075e+02 3.60143e+02 -1.29925e+02 2.97349e+02 -1.29925e+02 9.64358e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 1.317426 11.857 2.0 NxN QSTab Elec. + LJ [F] 5.746856 235.621 40.5 NxN QSTab Elec. + LJ [V&F] 0.602296 35.535 6.1 NxN QSTab Elec. [F] 5.337944 181.490 31.2 NxN QSTab Elec. [V&F] 0.558680 22.906 3.9 1,4 nonbonded interactions 0.002058 0.185 0.0 Calc Weights 0.112707 4.057 0.7 Spread Q Bspline 2.404416 4.809 0.8 Gather F Bspline 2.404416 14.426 2.5 3D-FFT 7.986174 63.889 11.0 Solve PME 0.012096 0.774 0.1 Reset In Box 0.005367 0.016 0.0 CG-CoM 0.007156 0.021 0.0 Angles 0.000882 0.148 0.0 Propers 0.001260 0.289 0.0 Impropers 0.000126 0.026 0.0 Virial 0.005502 0.099 0.0 Stop-CM 0.003578 0.036 0.0 P-Coupling 0.005367 0.032 0.0 Calc-Ekin 0.010734 0.290 0.0 Lincs 0.000736 0.044 0.0 Lincs-Mat 0.012328 0.049 0.0 Constraint-V 0.039490 0.355 0.1 Constraint-Vir 0.005289 0.127 0.0 Settle 0.013271 4.910 0.8 Virtual Site 3 0.000288 0.011 0.0 Virtual Site 3fd 0.000048 0.005 0.0 Virtual Site 3out 0.000288 0.025 0.0 Virtual Site 4fdn 0.000096 0.024 0.0 ----------------------------------------------------------------------------- Total 582.059 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for vsites: 3 x 0.0 av. #atoms communicated per step for LINCS: 6 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 3 0.014 0.035 1.4 Vsite constr. 1 1 21 0.000 0.001 0.0 Neighbor search 1 1 3 0.059 0.153 6.2 Force 1 1 21 0.746 1.935 78.8 PME mesh 1 1 21 0.091 0.237 9.7 NB X/F buffer ops. 1 1 39 0.001 0.003 0.1 Vsite spread 1 1 24 0.000 0.001 0.0 Write traj. 1 1 2 0.016 0.042 1.7 Update 1 1 21 0.003 0.008 0.3 Constraints 1 1 23 0.011 0.029 1.2 Rest 0.004 0.010 0.4 ----------------------------------------------------------------------------- Total 0.947 2.455 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 21 0.018 0.046 1.9 PME gather 1 1 21 0.024 0.062 2.5 PME 3D-FFT 1 1 42 0.032 0.082 3.4 PME solve Elec 1 1 21 0.018 0.046 1.9 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.947 0.947 100.0 (ns/day) (hour/ns) Performance: 9.579 2.505 Finished mdrun on rank 0 Tue Nov 23 15:06:21 2021 regressiontests-2026.2/complex/dd121/reference_d.tpr000066400000000000000000003046141510733302300223270ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release@2X@cI{t?2X?2X?k@>???校cBrCCACBCCCKCMCNCQCRCTCVCWC*C0FHHCH1H2H3HAH4H5HOHSHWHPIClNaIBMGNNANBNCN2N3N*OOWOHOSO2PSSHCUKRbCsOW_spcHW_spcLiZn HW_tip4pew OW_tip4pewHW_tip4pOW_tip4pHW_tip5pOW_tip5pMWMCH3MNH3ProteinALAMN1MN2MCB1MCB2HB1HB2HB3OC1OC2SOLHW1HW2IB+CLRBCSLIZNSystem Protein-HC-alphaBackbone MainChain MainChain+Cb MainChain+H SideChain SideChain-H Prot-Masses non-ProteinWater non-WaterrestA %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% !!!!!!!!!!!!!!!!!!!!>>>>>????DDDDEGGGGII@@(?d7?kw89\W>ВKU,m!?]Hǘ>C?KR?iA"E>x?ܣ?1>v](?Bﷀ8>.1,(?fdhw;u>lw`km?g6B q>LfZ?? ixCj>m^9Q?go]Zc>|54?]Hǘ>C?KR>Sɴ=d?_9Z>Gy[>ʚpb= ]o>==]?PUl>DrgB\?,-Q[2>2oݢ >'=} ?()>;T]51?iA"E>x?ܣ?_9Z>Gy[?g((>Nf$,T?0->yV?AfZ.h>H2:m?d7>:aKi?e{#nd>Ƽ2R?=%>-˕?1>v](>ʚpb= ]o?0->yV>=N> w'~Z?F>9Z ?-ڐy>vJ#iUdQ?Lf7>/[W`?-sZI>q ?Bﷀ8>.1,(>==]?AfZ.h>H2:m?F>9Z ?3كZ>`Y\|,?>>0o<;?>?;>GԜ?hmW}>Vfl_??2`o>lΪ?fdhw;u>lw`km?PUl>DrgB\?d7>:aKi?-ڐy>vJ#>0o<;?b4(X>DŽQ:R?c A(>(%?9M'.>hmp?cZ5Bb>u$1L?g6B q>LfZ?,-Q[2>2oݢ ?e{#nd>Ƽ2R?+Egyw>iUdQ?>?;>GԜ?c A(>(%?c\\>->ariI?9BZi[>(SC?cj6>?? ixCj>m^9Q>'=} ?=%>-/[W`?hmW}>Vfl_?9M'.>hmp?9BZi[>(SC?bUX>MIŗh9?:qp>Al?go]Zc>|54?()>;T]51?eӶd>˕?-sZI>q ??2`o>lΪ?cZ5Bb>u$1L?cj6>?:qp>Al?deL H>mU*@[`@z&fffff@[`@z&fffff@[@Q@[@Q@[fffff@yx@[fffff@yx@^@Q@^@Q@]&fffff@NzG@]&fffff@NzG@^@Q@^@Q@^@z&fffff@^@z&fffff@^y@z&fffff@^y@z&fffff@]\(@z&fffff@]\(@z&fffff@[l@Q@[l@Q@[fffff@yx@[fffff@yx@]@@NzG@]@@NzG@_@Q@_@Q?Ӯh]k?Ӯh]k?)^?)^?Ҿi;?Ҿi;@f@$Q@f@$Q@ j~#@ j~#@f@j~#@f@j~#@f?L_@f?L_@{ 1ί@{ 1ί@f@ s@f@ s@ )^@ )^@f@EKƧ@f@EKƧ@f@hۋq @f@hۋq ?2ﷀ8>.1,(?2ﷀ8>.1,(?W6B q>LfZ?W6B q>LfZ?[w89\W>KU,m!?[w89\W>KU,m!>pb= ]o>pb= ]o?_9Z>7y[?_9Z>7y[?PUl>4rgB\?PUl>4rgB\?W((>Nf$,T?W((>Nf$,T>F>)Z >F>)Z ?Egyw>YUdQ?Egyw>YUdQ?!>f](?!>f](?U{#nd>2R?U{#nd>2R?YA"E>x?ܣ?YA"E>x?ܣ?.>0o<;?.>0o<;?)M'.>hmp?)M'.>hmp?T7>:aKi?T7>:aKi?R4(X>DŽQ:R?R4(X>DŽQ:R?,-Q[2>"oݢ ?,-Q[2>"oݢ >'=} >'=} ?hmW}>Ffl_?hmW}>Ffl_?)BZi[>t(SC?)BZi[>t(SC?{J#9?{J#9?v_ح?v_ح?+ J?+ J?ŒL_?ŒL_???A;?A;?C08?C08?Mry?Mry?0?0?޿h?޿h?o"=ſkn>?މs?މs?J>[cj"Z|?bO&"`Bf[γ?LR`_Jrf[γ?LR`@_Jr? ?_q&@ʑ5W? ?_q@&@ʑ5W?ؾ?~Җ ?lC?bgV*?wݯ?lC??`]xA@!9Xb@!9Xb@!9Xb@!9Xb?e+a?e+a?ɏo?ɏo?ɏo?ɏo?ɏo?ɏo@* 7KƧ?- @* 7KƧ?- ?&IR?&IR@hr @hr @hr @hr $tT$tT?Q?Q?Q?Q?Q?Q@(Q?㸺)@(Q?㸺)@0Ov_ح@0Ov_ح@. 7KƧtSMj@. 7KƧtSMj?(?(@* 7KƧ\N;@* 7KƧ\N;?P{?P{@hr @hr @hr @hr W'W'?Mj?Mj?Mj?Mj?Mj?Mj@(Q?<64@(Q?<64@0Ƨ-@0Ƨ-@0Ƨ-@0Ƨ-CD!EFGHI(!EFGHIJK@@& ?? 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We recommend using the C-rescale barostat instead. WARNING 2 [file /home/hess/regressiontests/complex/dd121/grompp.mdp]: For proper integration of the Berendsen barostat, tau-p (1) should be at least 25 times larger than nstpcouple*dt (0.05) regressiontests-2026.2/complex/dd121/reference_s.edr000066400000000000000000000030201510733302300222760ustar00rootroot00000000000000&, Connect BondskJ/molAnglekJ/mol Proper Dih.kJ/mol Improper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPressurebar Constr. rmsdBox-XnmBox-YnmBox-ZnmVolumenm^3Densitykg/m^3pVkJ/molEnthalpykJ/molVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-SystemЕR?tzG{,B:AO?˴A`DCEnICUƹyEƖƖ:CID Y@u@u?^ A Dv?PƖ DxX[XD8A[A.Dw#C~oC C=C OCQCNDq+DaPCI?ЕR??tzG{,A/Aw@OBDoEhW*Cƺ/EƗsKƖCP&Ca@@?ӅAhSDvo?$ƗqD{#@B\CBDg BYCBDDkR|e <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 1 frames Energies (kJ/mol) Connect Bonds Angle Proper Dih. Improper Dih. LJ-14 0.00000e+00 4.66871e+01 2.11364e+01 1.55309e+00 3.19221e+01 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 1.31732e+03 3.82300e+03 -2.93489e+04 3.37589e+02 -2.37697e+04 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 4.56235e+03 -1.92074e+04 -1.92106e+04 3.12574e+02 6.00505e+02 Constr. rmsd 0.00000e+00 Box-X Box-Y Box-Z 2.33530e+00 4.67061e+00 1.65131e+00 Total Virial (kJ/mol) 1.28730e+03 -2.16015e+02 -1.53358e+02 -2.16008e+02 1.30948e+03 2.52640e+01 -1.53356e+02 2.52729e+01 9.88555e+02 Pressure (bar) 4.76988e+02 4.56086e+02 2.97416e+02 4.56073e+02 3.60167e+02 -1.29918e+02 2.97412e+02 -1.29935e+02 9.64362e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 1.317426 11.857 2.0 NxN QSTab Elec. + LJ [F] 5.746856 235.621 40.5 NxN QSTab Elec. + LJ [V&F] 0.602296 35.535 6.1 NxN QSTab Elec. [F] 5.337944 181.490 31.2 NxN QSTab Elec. [V&F] 0.558680 22.906 3.9 1,4 nonbonded interactions 0.002058 0.185 0.0 Calc Weights 0.112707 4.057 0.7 Spread Q Bspline 2.404416 4.809 0.8 Gather F Bspline 2.404416 14.426 2.5 3D-FFT 7.986174 63.889 11.0 Solve PME 0.012096 0.774 0.1 Reset In Box 0.005367 0.016 0.0 CG-CoM 0.007156 0.021 0.0 Angles 0.000882 0.148 0.0 Propers 0.001260 0.289 0.0 Impropers 0.000126 0.026 0.0 Virial 0.005502 0.099 0.0 Stop-CM 0.003578 0.036 0.0 P-Coupling 0.005367 0.032 0.0 Calc-Ekin 0.010734 0.290 0.0 Lincs 0.000736 0.044 0.0 Lincs-Mat 0.012328 0.049 0.0 Constraint-V 0.039490 0.355 0.1 Constraint-Vir 0.005289 0.127 0.0 Settle 0.013271 4.910 0.8 Virtual Site 3 0.000288 0.011 0.0 Virtual Site 3fd 0.000048 0.005 0.0 Virtual Site 3out 0.000288 0.025 0.0 Virtual Site 4fdn 0.000096 0.024 0.0 ----------------------------------------------------------------------------- Total 582.059 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for vsites: 3 x 0.0 av. #atoms communicated per step for LINCS: 6 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 3 0.014 0.035 1.4 Vsite constr. 1 1 21 0.000 0.001 0.0 Neighbor search 1 1 3 0.059 0.152 6.2 Force 1 1 21 0.744 1.928 79.0 PME mesh 1 1 21 0.092 0.239 9.8 NB X/F buffer ops. 1 1 39 0.001 0.003 0.1 Vsite spread 1 1 24 0.001 0.001 0.1 Write traj. 1 1 2 0.011 0.029 1.2 Update 1 1 21 0.003 0.009 0.4 Constraints 1 1 23 0.012 0.030 1.2 Rest 0.005 0.012 0.5 ----------------------------------------------------------------------------- Total 0.941 2.440 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 21 0.018 0.046 1.9 PME gather 1 1 21 0.023 0.061 2.5 PME 3D-FFT 1 1 42 0.031 0.081 3.3 PME solve Elec 1 1 21 0.019 0.050 2.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.941 0.941 100.0 (ns/day) (hour/ns) Performance: 9.637 2.490 Finished mdrun on rank 0 Tue Nov 23 15:49:39 2021 regressiontests-2026.2/complex/dd121/reference_s.tpr000066400000000000000000001532001510733302300223370ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release@u@u?u?u?^ @???5 cBrCCACBCCCKCMCNCQCRCTCVCWC*C0FHHCH1H2H3HAH4H5HOHSHWHPIClNaIBMGNNANBNCN2N3N*OOWOHOSO2PSSHCUKRbCsOW_spcHW_spcLiZn HW_tip4pew OW_tip4pewHW_tip4pOW_tip4pHW_tip5pOW_tip5pMWMCH3MNH3ProteinALAMN1MN2MCB1MCB2HB1HB2HB3OC1OC2SOLHW1HW2IB+CLRBCSLIZNSystem Protein-HC-alphaBackbone MainChain MainChain+Cb MainChain+H SideChain SideChain-H Prot-Masses non-ProteinWater non-WaterrestA %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% !!!!!!!!!!!!!!!!!!!!>>>>>????DDDDEGGGGII@@(?US&;[6W82;J693P:Ox4p{;3'[6wd;96*c(9n~4j;={}6Pu824Ҝ+$8286T-.(R76 /78z2#8_1}7/Ȏ8I@1ڢ;J6828;9AH6p9W3R: 44EY;$@{6w;+#65(9,4x0;.6\93P6T-.(R9W3R7y0hy8%.K1d9nԌ3(9_J&3J8c/1|`9n3:Ox4p{76 /7: 44EY8%.K1d83-94M9A4t68Ch2094e);3'[6wd8z2#;$@{6w9nԌ3(94M;E6f<);]s6!G9O4.;ѯ6C#;96*c(8_1};+#65(9_J&3J9A4t6;]s6!G;5S94%;p6W9n~4j7/Ȏ9,4x08c/1|`8Ch209O4.94%8{)2jN+9ӈ4U;={}6Pu8I@1ڢ;.6\9n394e);ѯ6C#;p6W9ӈ4U;#*a6#jBC33BC33BffD'\)BffD'\)B33DB33DBD'\)BD'\)B33DpB33DpBD'\)BD'\)BC33BC33BC33BC33B{C33B{C33BffD'\)BffD'\)B33DB33DBDpBDpBD'\)BD'\)?&s?&s>8>8>^>^C4A'\)C4A'\)ATATC4@TC4@TC4? eC4? e@ @ C4@cC4@c@V8@V8C4B/^C4B/^C4@FC4@F9Ox4Ip{9Ox4Ip{:5c(:5c(:۹6W:۹6W5--R5--R8418418 z18 z1:AH6p:AH6p7.K1Jd7.K1Jd8J&2ʫ8J&2ʫ9 35P9 35P:#5(:#5(:6 :6 9v4AM9v4AM9NO4.9NO4.:@{6w:@{6w:E5<):E5<)8_1}8_1}6/Ȏ6/Ȏ8Ch2308Ch2309J39J3>Q>Q==>9>9>`>`>>>" V>" V=O=O>*k>*k==>>?}`>H>H?UB#>ǽ5?h5?h@= ?2= ?@2?v?wk=;d?s"?s=;d=>AAEAEAEAE>)>)>L~(>L~(>L~(>L~(>L~(>L~(API=API==4=4@D@D@D@Dtt<<<<<<A@(?A@(?A{A{ApIâApIâ>Dg>DgAPI2API2=څ=څ@D@D@D@DVRVR=w=w=w=w=w=wA@(?EA@(?EAN5?AN5?AN5?AN5?CD!EFGHI(!EFGHIJK@@& ?? 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QA}LCܑCCgB|B@ "C2C4CC¥aBT2D{zUDF0}º-v2>EB;JBrCoC*D )CUACCO(C$2\D#}Cw"ö/I0D5zĉonD d?ÅmD]cC~fDC2V,D<[O1?LœhC7ûÍDLDI;CfÏÙGC^è>׹ 4@$#D_FS{ï}KB\CCV|Ðw/DBÊ0@iÕOAJCq:Æā"DD"tPCNClCؐ+úD~jD C)J ]ĆCU ChZJDu7݈EDPAC1_üăuĄC|C<D.C @'D BPC &D-C<ÇmC-A#K:CLD:Cģy^3VD VåD%ĎB6zDZNYMC$Z>CdDħuCjC3IDB¬ǖCCL4:^ ļC1C60D!e]BBD-nóCCCID\XA2E@=`CsB6vfCԻCjgDڿBU8Caä@C_h(,B^wPBǁC:(CHCÉ8C*pV*CCP~=B9*B"CC٣ JID3Q|DK؉A.C# BPl CƦC%ÉB C5RÅB7{!^›YD@/C2C<6CßÓB0DB<IJVC8@^VD{nÇC^%C".ņDN BCh_B3,Cggê vÂbD'gL3C.9HïD6ùS'CkD;-C?Cbÿ, P #Qæ2 N ,cwR]C/CΪC#iCץD6cCWLH°{)æn$C{CÍD0z*D6CCoLh‹SC3{CI~NWA.C{B{D1HnD,Bp?wCAy8CD'µ0C0BDW^DU2UN0D ĭaaD?>$HDSCTGDvl'V$(+HKÝ;C"ZąIJC ߌ‚z^2C %BCEC$ CUPCCGC=6DXCbsGM#ޑ|B$*c-C |! D[ 3CT2CCID_D=CôCD;hD":ÙhNI=B2c2Cvv/C Bǎ3Doğ-Di\2bD'FKC+ \CXgC C>C #Þ3ÃvBDb û*]2l'IA.$ûC@TC]CħCp rQ[D<}¼{{Ă1DB9C A4CI,5D2öID!n9C=[,Ö|å``sDpDE?{BS;Bw&C]RLh;DTl CbAKXC͒nzlBDDbzC 4DZ1)ChC\^S4ʕīN %A{.DfMD }=(PcD_J×faBDÑmB'C؉DY(RC޹RwD!sPC1pþD ڬ*nC0 eC y!`V ~zU6DPB2BRùCFC<2A-çFķ`c$,oÔwDCBހDEJRCSHtDzgjw}CrcCWC*C\DXCӨ$-ZnKpqCCD3B^9f)D+ܿBnXCĨ@DmS8jDH…B†D(Wă_CxCDBAxC=ãÜ}DR%bXƔ-ÝC#yrD ObF A~DMC~Dn3o@b'rC\&(B$„C|CÕVCC"C}DȑsDE#Cq|2ɡBBc#ÊxDCc;HACXÍZ@ߴ‹DÏKCCL‚ I/)CgƲDU;‰x{isC~CADQDQ0C/9]BIÞ('|D E}D8L뉞ğC 7$ĕD D>jD³!DMBj!/LD ^FD B Ѽ|BEóS]DuI\YB:#VD<B'BiJrxWmB݄S&RDDChC\bD0Ca oGDC^r&pC+2C&Da DYÇĿ5{LCAzKMregressiontests-2026.2/complex/dd121/reference_s.warn000066400000000000000000000007241510733302300225030ustar00rootroot00000000000000WARNING 1 [file /home/hess/regressiontests/complex/dd121/grompp.mdp]: The Berendsen barostat does not generate any strictly correct ensemble, and should not be used for new production simulations (in our opinion). We recommend using the C-rescale barostat instead. WARNING 2 [file /home/hess/regressiontests/complex/dd121/grompp.mdp]: For proper integration of the Berendsen barostat, tau-p (1) should be at least 25 times larger than nstpcouple*dt (0.05) regressiontests-2026.2/complex/dd121/supports-pme-on-gpu000066400000000000000000000000001510733302300231210ustar00rootroot00000000000000regressiontests-2026.2/complex/dd121/topol.top000066400000000000000000000215341510733302300212150ustar00rootroot00000000000000; ; File 'topol.top' was generated ; By user: onbekend (0) ; On host: onbekend ; At date: Wed Jul 4 09:44:35 2012 ; ; This is a standalone topology file ; ; It was generated using program: ; pdb2gmx - VERSION 4.5.4-dev-20110512-761e561 ; ; Command line was: ; pdb2gmx -f tmp.pdb -vsite h ; ; Force field was read from the standard Gromacs share directory. ; ; Include forcefield parameters #include "amber99.ff/forcefield.itp" [ moleculetype ] ; Name nrexcl Protein 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB massB ; residue 16 ALA rtp NALA q +1.0 1 MNH3 16 ALA MN1 1 0 8.517 ; qtot 0 2 MNH3 16 ALA MN2 1 0 8.517 ; qtot 0 3 N3 16 ALA N 1 0.1414 0 ; qtot 0.1414 4 H 16 ALA H1 2 0.1997 0 ; qtot 0.3411 5 H 16 ALA H2 3 0.1997 0 ; qtot 0.5408 6 H 16 ALA H3 4 0.1997 0 ; qtot 0.7405 7 CT 16 ALA CA 5 0.0962 13.018 ; qtot 0.8367 8 HP 16 ALA HA 6 0.0889 0 ; qtot 0.9256 9 MCH3 16 ALA MCB1 7 0 7.517 ; qtot 0.9256 10 MCH3 16 ALA MCB2 7 0 7.517 ; qtot 0.9256 11 CT 16 ALA CB 7 -0.0597 0 ; qtot 0.8659 12 HC 16 ALA HB1 8 0.03 0 ; qtot 0.8959 13 HC 16 ALA HB2 9 0.03 0 ; qtot 0.9259 14 HC 16 ALA HB3 10 0.03 0 ; qtot 0.9559 15 C 16 ALA C 11 0.6163 12.01 ; qtot 1.572 16 O 16 ALA O 12 -0.5722 16 ; qtot 1 ; residue 17 ALA rtp CALA q -1.0 17 N 17 ALA N 13 -0.3821 15.018 ; qtot 0.6179 18 H 17 ALA H 14 0.2681 0 ; qtot 0.886 19 CT 17 ALA CA 15 -0.1747 13.018 ; qtot 0.7113 20 H1 17 ALA HA 16 0.1067 0 ; qtot 0.818 21 MCH3 17 ALA MCB1 17 0 7.517 ; qtot 0.818 22 MCH3 17 ALA MCB2 17 0 7.517 ; qtot 0.818 23 CT 17 ALA CB 17 -0.2093 0 ; qtot 0.6087 24 HC 17 ALA HB1 18 0.0764 0 ; qtot 0.6851 25 HC 17 ALA HB2 19 0.0764 0 ; qtot 0.7615 26 HC 17 ALA HB3 20 0.0764 0 ; qtot 0.8379 27 C 17 ALA C 21 0.7731 12.01 ; qtot 1.611 28 O2 17 ALA OC1 22 -0.8055 16 ; qtot 0.8055 29 O2 17 ALA OC2 23 -0.8055 16 ; qtot 0 [ bonds ] ; ai aj funct c0 c1 c2 c3 3 4 1 3 5 1 3 6 1 3 7 1 7 8 1 7 11 1 7 15 1 11 12 1 11 13 1 11 14 1 15 16 1 15 17 1 17 18 1 17 19 1 19 20 1 19 23 1 19 27 1 23 24 1 23 25 1 23 26 1 27 28 1 27 29 1 [ constraints ] ; ai aj funct c0 c1 1 7 2 2 7 2 1 2 2 7 9 2 7 10 2 9 10 2 19 21 2 19 22 2 21 22 2 [ pairs ] ; ai aj funct c0 c1 c2 c3 3 12 1 3 13 1 3 14 1 3 16 1 3 17 1 4 8 1 4 11 1 4 15 1 5 8 1 5 11 1 5 15 1 6 8 1 6 11 1 6 15 1 7 18 1 7 19 1 8 12 1 8 13 1 8 14 1 8 16 1 8 17 1 11 16 1 11 17 1 12 15 1 13 15 1 14 15 1 15 20 1 15 23 1 15 27 1 16 18 1 16 19 1 17 24 1 17 25 1 17 26 1 17 28 1 17 29 1 18 20 1 18 23 1 18 27 1 20 24 1 20 25 1 20 26 1 20 28 1 20 29 1 23 28 1 23 29 1 24 27 1 25 27 1 26 27 1 [ angles ] ; ai aj ak funct c0 c1 c2 c3 4 3 5 1 4 3 6 1 4 3 7 1 5 3 6 1 5 3 7 1 6 3 7 1 3 7 8 1 3 7 11 1 3 7 15 1 8 7 11 1 8 7 15 1 11 7 15 1 7 11 12 1 7 11 13 1 7 11 14 1 12 11 13 1 12 11 14 1 13 11 14 1 7 15 16 1 7 15 17 1 16 15 17 1 15 17 18 1 15 17 19 1 18 17 19 1 17 19 20 1 17 19 23 1 17 19 27 1 20 19 23 1 20 19 27 1 23 19 27 1 19 23 24 1 19 23 25 1 19 23 26 1 24 23 25 1 24 23 26 1 25 23 26 1 19 27 28 1 19 27 29 1 28 27 29 1 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 4 3 7 8 9 4 3 7 11 9 4 3 7 15 9 5 3 7 8 9 5 3 7 11 9 5 3 7 15 9 6 3 7 8 9 6 3 7 11 9 6 3 7 15 9 3 7 11 12 9 3 7 11 13 9 3 7 11 14 9 8 7 11 12 9 8 7 11 13 9 8 7 11 14 9 15 7 11 12 9 15 7 11 13 9 15 7 11 14 9 3 7 15 16 9 3 7 15 17 9 8 7 15 16 9 8 7 15 17 9 11 7 15 16 9 11 7 15 17 9 7 15 17 18 9 7 15 17 19 9 16 15 17 18 9 16 15 17 19 9 15 17 19 20 9 15 17 19 23 9 15 17 19 27 9 18 17 19 20 9 18 17 19 23 9 18 17 19 27 9 17 19 23 24 9 17 19 23 25 9 17 19 23 26 9 20 19 23 24 9 20 19 23 25 9 20 19 23 26 9 27 19 23 24 9 27 19 23 25 9 27 19 23 26 9 17 19 27 28 9 17 19 27 29 9 20 19 27 28 9 20 19 27 29 9 23 19 27 28 9 23 19 27 29 9 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 7 17 15 16 4 15 19 17 18 4 19 28 27 29 4 [ virtual_sites3 ] ; ai aj ak al funct c0 c1 3 7 1 2 1 4 7 1 2 1 11 7 9 10 1 12 7 9 10 1 23 19 21 22 1 24 19 21 22 1 [ virtual_sites3 ] ; ai aj ak al funct c0 c1 18 17 15 19 2 [ virtual_sites3 ] ; ai aj ak al funct c0 c1 c2 5 7 1 2 -4 6 7 1 2 4 13 7 9 10 -4 14 7 9 10 4 25 19 21 22 -4 26 19 21 22 4 [ virtual_sites4 ] ; ai aj ak al am funct c0 c1 c2 8 7 3 11 15 2 20 19 17 23 27 2 ; Include Position restraint file #ifdef POSRES #include "posre.itp" #endif ; Include water topology #include "amber99.ff/tip3p.itp" #ifdef POSRES_WATER ; Position restraint for each water oxygen [ position_restraints ] ; i funct fcx fcy fcz 1 1 1000 1000 1000 #endif ; Include topology for ions #include "amber99.ff/ions.itp" [ system ] ; Name Protein [ molecules ] ; Compound #mols Protein 2 SOL 577 regressiontests-2026.2/complex/dec+water/000077500000000000000000000000001510733302300203655ustar00rootroot00000000000000regressiontests-2026.2/complex/dec+water/conf.gro000066400000000000000000003406061510733302300220340ustar00rootroot00000000000000Olie op de Golven 1667 1C10 C1 1 0.269 2.426 0.729 0.2796 -0.1817 -0.1048 1C10 C2 2 0.382 2.530 0.733 0.1736 -0.0460 -0.5755 1C10 C3 3 0.381 2.627 0.615 0.1307 0.3723 -0.2317 1C10 C4 4 0.501 2.721 0.608 0.2659 0.2117 -0.0686 1C10 C5 5 0.507 2.759 0.460 0.0510 -0.2071 -0.1866 1C10 C6 6 0.621 2.858 0.436 -0.0901 0.1121 0.4306 1C10 C7 7 0.647 2.861 0.285 0.1270 -0.1841 0.4618 1C10 C8 8 0.787 2.921 0.268 -0.1318 0.3408 0.1579 1C10 C9 9 0.822 2.925 0.119 0.5321 0.3519 0.3114 1C10 C10 10 0.740 3.028 0.040 0.1521 -0.1479 0.0493 2C10 C1 11 0.737 0.487 0.857 0.4166 0.1248 0.0970 2C10 C2 12 0.828 0.495 0.734 0.5453 0.4041 0.2099 2C10 C3 13 0.880 0.638 0.714 0.7246 0.3694 0.4331 2C10 C4 14 0.970 0.645 0.591 -0.1855 0.3105 -0.2424 2C10 C5 15 1.027 0.786 0.572 0.2124 0.2531 0.4958 2C10 C6 16 1.125 0.793 0.454 0.1108 -0.1126 0.3868 2C10 C7 17 1.195 0.929 0.467 0.0314 -0.0206 -0.1421 2C10 C8 18 1.309 0.931 0.366 0.2773 -0.2783 0.1296 2C10 C9 19 1.379 1.065 0.388 0.0782 -0.1851 0.1869 2C10 C10 20 1.489 1.077 0.283 0.3429 0.1858 0.5043 3C10 C1 21 0.228 0.106 1.312 -0.4251 -0.3281 -0.3737 3C10 C2 22 0.277 0.170 1.182 0.2829 0.0719 0.0793 3C10 C3 23 0.429 0.169 1.164 0.2473 -0.1791 -0.2275 3C10 C4 24 0.470 0.250 1.041 -0.0817 -0.2939 -0.4151 3C10 C5 25 0.615 0.205 1.022 0.0195 -0.1255 -0.0543 3C10 C6 26 0.676 0.224 1.161 0.0018 0.2737 -0.0984 3C10 C7 27 0.828 0.214 1.147 -0.0239 0.2597 -0.3757 3C10 C8 28 0.898 0.188 1.281 -0.2202 -0.1425 -0.3507 3C10 C9 29 1.049 0.172 1.256 -0.1434 0.3556 -0.2138 3C10 C10 30 1.058 0.060 1.152 0.0821 0.4264 -0.2691 4C10 C1 31 0.401 0.311 1.765 -0.6132 -0.1930 -0.2768 4C10 C2 32 0.545 0.261 1.753 -0.5074 0.0116 0.1192 4C10 C3 33 0.608 0.362 1.657 -0.0326 0.4384 0.8717 4C10 C4 34 0.759 0.338 1.666 -0.0474 -0.0040 0.0574 4C10 C5 35 0.828 0.458 1.601 -0.1789 0.4992 0.8288 4C10 C6 36 0.977 0.453 1.636 0.0390 0.3278 -0.0961 4C10 C7 37 1.063 0.570 1.587 -0.0371 0.2005 -0.5372 4C10 C8 38 1.213 0.547 1.611 -0.1353 0.2084 0.0887 4C10 C9 39 1.252 0.412 1.550 0.2548 0.6377 -0.6214 4C10 C10 40 1.404 0.394 1.557 0.1266 -0.2910 -0.0506 5C10 C1 41 0.501 0.245 2.366 -0.0021 0.2034 0.2728 5C10 C2 42 0.591 0.268 2.245 0.1152 -0.1774 0.2881 5C10 C3 43 0.736 0.225 2.269 0.3859 0.8984 0.6145 5C10 C4 44 0.822 0.271 2.151 0.4192 0.0477 0.2992 5C10 C5 45 0.962 0.218 2.180 0.2375 -0.5384 0.1097 5C10 C6 46 1.060 0.279 2.079 -0.2496 0.3929 0.1892 5C10 C7 47 1.202 0.248 2.128 -0.2415 0.1130 -0.0052 5C10 C8 48 1.302 0.292 2.021 -0.4283 -0.0535 -0.2498 5C10 C9 49 1.445 0.265 2.068 -0.4325 0.3309 -0.0104 5C10 C10 50 1.459 0.327 2.207 -1.1123 -0.2092 0.3063 6C10 C1 51 0.161 0.774 0.555 -0.0463 -0.3065 0.5359 6C10 C2 52 0.233 0.641 0.574 0.7361 0.0201 -0.0615 6C10 C3 53 0.384 0.664 0.572 0.6776 0.4700 0.4977 6C10 C4 54 0.418 0.723 0.435 0.3666 0.5653 0.4616 6C10 C5 55 0.566 0.755 0.417 0.4903 -0.0048 0.4484 6C10 C6 56 0.588 0.822 0.281 0.2588 -0.1263 0.3523 6C10 C7 57 0.735 0.847 0.249 0.1809 0.0458 0.1300 6C10 C8 58 0.748 0.919 0.114 -0.5634 0.1755 0.1226 6C10 C9 59 0.897 0.933 0.083 -0.6306 -0.0542 -0.3095 6C10 C10 60 0.927 1.028 -0.033 -0.2752 0.7003 0.3881 7C10 C1 61 0.341 1.074 0.733 -0.3404 -0.0272 0.7259 7C10 C2 62 0.460 1.107 0.823 0.0744 -0.0065 0.1739 7C10 C3 63 0.584 1.031 0.774 -0.2366 -0.2605 -0.2297 7C10 C4 64 0.712 1.091 0.832 0.1326 -0.5911 -0.6992 7C10 C5 65 0.848 1.027 0.804 0.5049 -0.0725 -0.1026 7C10 C6 66 0.950 1.122 0.869 -0.2848 0.6516 0.0979 7C10 C7 67 1.088 1.082 0.816 -0.3982 -0.0129 0.2956 7C10 C8 68 1.200 1.165 0.879 -0.2586 -0.0300 0.0698 7C10 C9 69 1.336 1.105 0.843 -0.3005 -0.5327 0.7367 7C10 C10 70 1.449 1.181 0.912 -0.3741 0.2228 0.0389 8C10 C1 71 0.184 0.562 1.302 0.1932 -0.3750 -0.3394 8C10 C2 72 0.325 0.534 1.355 0.1009 -0.4004 -0.1061 8C10 C3 73 0.422 0.609 1.263 0.0540 -0.4801 -0.2215 8C10 C4 74 0.565 0.579 1.307 0.1347 -0.0630 -0.1938 8C10 C5 75 0.652 0.689 1.245 -0.0827 0.0470 -0.3070 8C10 C6 76 0.799 0.664 1.283 -0.0723 0.3338 -0.1571 8C10 C7 77 0.870 0.792 1.240 0.7511 -0.1567 -0.2618 8C10 C8 78 1.021 0.774 1.261 0.7489 -0.2444 -0.3192 8C10 C9 79 1.097 0.902 1.227 0.5317 -0.0191 0.0295 8C10 C10 80 1.238 0.894 1.286 0.4252 -0.4727 0.2282 9C10 C1 81 0.344 0.934 1.701 -0.3475 -0.0931 0.2064 9C10 C2 82 0.461 0.890 1.612 0.1265 -0.4603 0.9892 9C10 C3 83 0.574 0.990 1.634 -0.0866 -0.0565 0.2772 9C10 C4 84 0.708 0.921 1.606 -0.1114 0.0922 -0.2270 9C10 C5 85 0.818 1.018 1.649 -0.2697 0.3459 -0.3906 9C10 C6 86 0.957 0.958 1.626 -0.3977 -0.2712 0.3772 9C10 C7 87 1.075 1.045 1.670 -0.2530 -0.1069 -0.3198 9C10 C8 88 1.210 0.975 1.683 -0.3646 -0.1928 0.4058 9C10 C9 89 1.310 1.066 1.755 -0.2010 0.0447 -0.1222 9C10 C10 90 1.444 1.002 1.789 -0.2682 0.0231 0.1053 10C10 C1 91 0.517 0.795 2.102 0.0300 0.0436 0.4358 10C10 C2 92 0.611 0.739 1.996 -0.3235 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-0.694 -0.340 2.577 0.0505 -0.5139 -0.1985 51SOL OW 501 1.968 0.250 0.938 0.0469 0.8667 -0.4195 51SOL HW1 502 1.939 0.181 0.872 1.1486 0.6501 -0.7017 51SOL HW2 503 2.030 0.208 1.004 -0.7695 1.1599 0.5659 52SOL OW 504 3.455 0.256 1.052 0.5060 -0.0315 0.6702 52SOL HW1 505 3.495 0.238 1.142 1.7159 -0.2765 0.1088 52SOL HW2 506 3.404 0.175 1.022 0.2876 -0.0303 1.0267 53SOL OW 507 2.112 1.463 1.545 0.2962 0.4853 -0.3672 53SOL HW1 508 2.082 1.385 1.490 -0.7171 0.6771 -0.1045 53SOL HW2 509 2.181 1.432 1.611 0.1189 -0.1212 -0.4555 54SOL OW 510 3.322 1.068 0.031 -0.3013 -0.0575 -0.1482 54SOL HW1 511 3.290 1.125 0.107 -2.6792 1.2614 -1.9866 54SOL HW2 512 3.343 1.127 -0.047 0.6567 -1.4866 -1.0056 55SOL OW 513 2.062 1.650 1.337 -0.6138 0.0946 0.3039 55SOL HW1 514 2.088 1.744 1.357 2.3449 -0.3601 -0.9033 55SOL HW2 515 2.068 1.595 1.421 -0.3910 0.5952 0.6232 56SOL OW 516 2.753 0.862 0.155 -0.4088 -0.0172 -0.9101 56SOL HW1 517 2.794 0.771 0.150 -0.3780 -0.0221 -0.5997 56SOL HW2 518 2.658 0.858 0.125 -0.7329 -0.3603 0.1046 57SOL OW 519 1.610 2.110 0.538 -0.0199 -0.0794 -0.1516 57SOL HW1 520 1.558 2.158 0.467 0.6286 0.4127 -0.3063 57SOL HW2 521 1.656 2.177 0.596 0.4160 -0.5018 -0.0021 58SOL OW 522 3.003 1.361 0.929 0.6377 0.0564 0.2812 58SOL HW1 523 2.911 1.363 0.967 0.9173 -0.3693 0.9999 58SOL HW2 524 3.027 1.452 0.894 0.5858 0.6209 1.6549 59SOL OW 525 2.889 0.091 0.211 0.0548 0.3232 0.1137 59SOL HW1 526 2.836 0.015 0.249 1.7290 -1.2857 -0.6169 59SOL HW2 527 2.850 0.118 0.123 -0.4102 0.1336 0.2590 60SOL OW 528 2.587 0.988 0.412 0.4462 -0.2309 -0.3437 60SOL HW1 529 2.684 0.996 0.388 0.1453 2.0762 -0.9776 60SOL HW2 530 2.559 1.067 0.466 -1.5949 0.3769 -2.1211 61SOL OW 531 2.745 0.974 0.938 -0.3728 -0.2904 -0.4451 61SOL HW1 532 2.666 1.012 0.985 -0.3798 -0.7939 -0.0383 61SOL HW2 533 2.827 0.990 0.992 -0.4734 -1.4715 0.1032 62SOL OW 534 2.069 1.289 0.858 -0.0078 -0.2520 -0.8586 62SOL HW1 535 2.053 1.304 0.761 -1.6013 -0.1527 -0.6079 62SOL HW2 536 2.066 1.377 0.907 2.4941 -0.0659 -0.8927 63SOL OW 537 2.478 0.052 0.225 0.3728 -0.0459 0.0048 63SOL HW1 538 2.452 -0.024 0.284 -0.4659 1.2624 1.4045 63SOL HW2 539 2.435 0.136 0.258 1.1838 1.0330 -1.5481 64SOL OW 540 2.136 0.361 2.389 -0.1842 -0.1297 0.0359 64SOL HW1 541 2.133 0.318 2.479 0.4618 -1.7316 -0.6766 64SOL HW2 542 2.046 0.356 2.346 -0.0218 -1.1673 -0.2014 65SOL OW 543 2.360 2.349 0.366 -0.2075 -0.2822 0.1733 65SOL HW1 544 2.408 2.335 0.452 -1.6372 -1.3396 0.8428 65SOL HW2 545 2.273 2.394 0.383 -0.4970 -0.4743 -0.7153 66SOL OW 546 2.281 0.824 0.670 0.4475 0.3669 -0.7641 66SOL HW1 547 2.278 0.734 0.716 0.6905 0.2879 -0.9034 66SOL HW2 548 2.188 0.854 0.652 0.2425 1.1887 1.3222 67SOL OW 549 2.629 1.109 1.381 -0.0060 0.9439 -0.5772 67SOL HW1 550 2.717 1.143 1.348 -0.3063 1.0000 -1.3330 67SOL HW2 551 2.576 1.184 1.419 0.3670 0.8674 0.1259 68SOL OW 552 2.322 1.144 0.763 -1.2284 0.3597 -0.5801 68SOL HW1 553 2.351 1.059 0.807 -1.4155 -0.1638 -1.4457 68SOL HW2 554 2.224 1.156 0.776 -1.2528 0.2949 -0.7046 69SOL OW 555 3.066 0.180 1.797 -0.2482 0.3144 0.3539 69SOL HW1 556 3.120 0.187 1.881 1.3199 2.1780 -0.7283 69SOL HW2 557 2.995 0.111 1.809 1.9344 -1.7987 2.0929 70SOL OW 558 2.426 1.878 1.238 1.0959 0.2082 1.0911 70SOL HW1 559 2.347 1.847 1.290 1.2394 -0.5466 0.8728 70SOL HW2 560 2.407 1.968 1.198 0.6680 0.4060 1.7285 71SOL OW 561 3.374 2.315 2.035 0.1860 0.0064 -0.3600 71SOL HW1 562 3.344 2.407 2.010 0.7153 0.9629 2.2059 71SOL HW2 563 3.471 2.305 2.012 -0.1470 -0.3267 -1.6558 72SOL OW 564 2.104 0.043 0.337 -0.1835 -0.0658 -0.2595 72SOL HW1 565 2.030 0.104 0.366 0.3008 -0.2392 1.4544 72SOL HW2 566 2.077 -0.005 0.254 -1.6531 0.4975 -0.1375 73SOL OW 567 2.649 0.593 0.380 -0.3692 -0.0041 0.2367 73SOL HW1 568 2.579 0.654 0.343 -0.9288 -0.4815 0.4832 73SOL HW2 569 2.726 0.587 0.317 -0.0318 1.4226 0.4816 74SOL OW 570 2.832 0.004 1.829 0.0855 -0.6085 0.1633 74SOL HW1 571 2.797 0.048 1.911 -2.1634 -1.4698 -0.2556 74SOL HW2 572 2.791 0.046 1.748 -0.9344 -2.4130 -0.3027 75SOL OW 573 2.898 1.212 0.036 -0.4690 0.2717 -0.7216 75SOL HW1 574 2.821 1.230 0.097 1.2343 0.1506 1.5749 75SOL HW2 575 2.959 1.144 0.077 1.5270 1.2918 -1.8396 76SOL OW 576 3.240 0.427 0.343 0.5267 -0.4212 -0.6786 76SOL HW1 577 3.244 0.441 0.442 2.1921 0.6830 -0.8593 76SOL HW2 578 3.156 0.378 0.319 0.1368 -0.7694 1.2749 77SOL OW 579 2.338 0.154 0.713 0.5378 -0.3306 0.1930 77SOL HW1 580 2.431 0.150 0.750 1.5510 -2.4933 -2.2141 77SOL HW2 581 2.289 0.071 0.739 -0.3355 0.2685 0.4824 78SOL OW 582 1.803 1.555 1.356 0.4393 0.0714 0.0794 78SOL HW1 583 1.797 1.457 1.376 0.5028 0.1496 0.4905 78SOL HW2 584 1.899 1.582 1.350 0.4227 0.1224 0.0406 79SOL OW 585 3.062 0.531 0.905 -0.6621 -0.1241 -0.1156 79SOL HW1 586 3.027 0.589 0.978 -0.4055 3.1649 -2.3983 79SOL HW2 587 3.155 0.502 0.927 0.2940 2.7120 0.0220 80SOL OW 588 2.871 0.048 1.250 -0.6240 0.3172 0.1385 80SOL HW1 589 2.894 -0.035 1.199 0.9576 1.0314 -0.3925 80SOL HW2 590 2.795 0.094 1.205 0.1045 0.4153 -1.0439 81SOL OW 591 2.308 0.403 0.592 -0.7412 -0.0762 0.2189 81SOL HW1 592 2.309 0.482 0.653 1.8817 -0.1218 0.3513 81SOL HW2 593 2.324 0.319 0.645 -1.5095 -0.4758 -0.1675 82SOL OW 594 3.249 2.099 1.945 0.1072 -0.4015 -0.2211 82SOL HW1 595 3.312 2.174 1.964 -1.1068 0.8508 -0.9561 82SOL HW2 596 3.167 2.109 2.002 -0.0176 -1.2474 -0.2412 83SOL OW 597 2.025 2.356 2.298 -0.1732 -0.3309 -0.1303 83SOL HW1 598 2.072 2.443 2.308 -1.5744 0.2932 1.4901 83SOL HW2 599 2.091 2.281 2.305 0.7940 0.5446 0.3603 84SOL OW 600 1.600 0.641 2.096 0.3726 -0.3792 0.2204 84SOL HW1 601 1.509 0.673 2.072 0.7000 0.4135 -0.0133 84SOL HW2 602 1.647 0.608 2.014 0.6596 0.1798 0.1513 85SOL OW 603 2.919 2.030 0.042 0.4176 -0.0107 -0.0715 85SOL HW1 604 2.999 2.020 0.102 1.0480 -0.2542 -0.9378 85SOL HW2 605 2.888 1.939 0.013 0.7309 0.1384 -0.8993 86SOL OW 606 2.467 1.557 1.325 0.3745 0.3820 -0.2504 86SOL HW1 607 2.474 1.622 1.401 -2.5991 1.0156 -0.4292 86SOL HW2 608 2.481 1.464 1.360 -2.7604 0.4570 1.5945 87SOL OW 609 1.557 0.496 0.481 0.0655 0.3819 -0.2131 87SOL HW1 610 1.611 0.433 0.537 1.0566 1.9139 0.6180 87SOL HW2 611 1.607 0.515 0.396 -0.7471 -0.7584 -0.9911 88SOL OW 612 3.464 0.369 0.217 0.3407 -0.3883 -0.4884 88SOL HW1 613 3.429 0.367 0.123 -1.4297 0.1813 0.1145 88SOL HW2 614 3.387 0.381 0.280 1.3632 -1.8769 1.1215 89SOL OW 615 2.262 1.560 1.140 -0.0846 0.0339 0.0282 89SOL HW1 616 2.338 1.565 1.204 -0.8299 -0.5782 0.9809 89SOL HW2 617 2.182 1.606 1.179 -0.7044 -0.8137 -0.2107 90SOL OW 618 2.466 0.598 1.913 -0.1803 0.1041 -0.3461 90SOL HW1 619 2.474 0.683 1.860 -0.3230 0.4414 0.1661 90SOL HW2 620 2.477 0.618 2.010 -0.1070 -0.4848 -0.2282 91SOL OW 621 2.782 1.762 0.603 -0.1925 0.0397 0.1945 91SOL HW1 622 2.784 1.662 0.610 0.6537 -0.0007 -0.4679 91SOL HW2 623 2.825 1.791 0.518 0.4875 1.0259 0.8501 92SOL OW 624 1.905 0.301 2.265 -0.0934 -0.0606 -0.3970 92SOL HW1 625 1.842 0.232 2.230 0.0902 -1.1182 1.2098 92SOL HW2 626 1.854 0.384 2.290 -0.9183 -0.9230 0.9309 93SOL OW 627 2.271 1.632 0.853 0.0228 -0.4817 -0.5547 93SOL HW1 628 2.201 1.703 0.856 0.8751 0.3585 0.4385 93SOL HW2 629 2.306 1.616 0.946 -0.1600 -2.2151 -0.7607 94SOL OW 630 3.290 0.045 1.046 -0.4406 0.2557 0.1899 94SOL HW1 631 3.296 -0.044 1.093 0.2159 0.0751 -0.2318 94SOL HW2 632 3.231 0.106 1.099 -0.3016 -0.1876 0.8721 95SOL OW 633 2.303 0.998 0.241 -0.7097 -0.0141 0.2135 95SOL HW1 634 2.347 0.994 0.151 -1.9179 -0.1357 -0.3868 95SOL HW2 635 2.324 0.915 0.293 0.1124 0.1235 0.1122 96SOL OW 636 2.565 0.184 0.835 -0.7287 -0.1026 0.5168 96SOL HW1 637 2.650 0.193 0.783 -0.9177 1.7683 0.4346 96SOL HW2 638 2.548 0.270 0.884 -2.5918 -0.4264 0.4930 97SOL OW 639 2.112 1.111 1.055 -0.0782 -0.2508 0.2622 97SOL HW1 640 2.030 1.055 1.064 0.2354 -0.9803 -1.1195 97SOL HW2 641 2.105 1.168 0.974 0.4978 0.1942 0.5153 98SOL OW 642 1.811 0.549 2.297 0.4011 0.1266 0.0302 98SOL HW1 643 1.735 0.589 2.246 -0.6162 -1.2070 0.4277 98SOL HW2 644 1.800 0.570 2.394 -0.7799 -1.9637 0.4048 99SOL OW 645 1.823 2.242 0.348 -0.5119 -0.2270 0.7022 99SOL HW1 646 1.734 2.202 0.326 -0.3424 -1.2033 1.7520 99SOL HW2 647 1.860 2.286 0.266 -1.3180 -1.0213 -0.1108 100SOL OW 648 2.583 0.234 1.396 0.6147 -0.0381 0.2115 100SOL HW1 649 2.512 0.302 1.377 -0.5233 -0.9558 1.1176 100SOL HW2 650 2.589 0.170 1.319 0.9449 0.4122 -0.1537 101SOL OW 651 2.745 0.684 1.411 0.1220 0.3300 -0.0362 101SOL HW1 652 2.711 0.679 1.317 1.1064 0.3514 -0.3992 101SOL HW2 653 2.680 0.638 1.472 0.1389 -0.9197 -0.9075 102SOL OW 654 2.452 0.876 1.325 -0.3827 -0.1733 0.0014 102SOL HW1 655 2.387 0.906 1.254 -0.1045 -0.6403 -0.4542 102SOL HW2 656 2.513 0.952 1.347 -1.3039 0.3906 0.6984 103SOL OW 657 2.964 1.015 1.085 -0.3186 -0.8382 -0.7207 103SOL HW1 658 3.063 1.006 1.070 -0.4817 -2.9985 -0.7707 103SOL HW2 659 2.948 1.073 1.164 0.9566 0.0750 -1.0958 104SOL OW 660 2.200 0.700 1.038 -0.0476 0.1735 0.1666 104SOL HW1 661 2.276 0.760 1.062 -0.5308 0.9037 -0.1139 104SOL HW2 662 2.138 0.692 1.116 -0.5478 0.9130 -0.1456 105SOL OW 663 2.292 0.549 0.838 -0.1634 0.4693 -0.4070 105SOL HW1 664 2.259 0.598 0.918 -1.4053 -0.6823 -0.1741 105SOL HW2 665 2.392 0.541 0.842 -0.2463 -0.0802 1.3483 106SOL OW 666 1.649 0.241 1.176 0.3624 0.2984 0.4223 106SOL HW1 667 1.745 0.234 1.202 1.3157 1.6443 -2.3854 106SOL HW2 668 1.612 0.329 1.207 0.6389 0.6481 -0.2328 107SOL OW 669 2.138 1.152 1.492 -0.5374 -0.7130 0.3747 107SOL HW1 670 2.106 1.095 1.417 2.0020 -2.3742 0.4203 107SOL HW2 671 2.215 1.108 1.537 1.0005 2.3471 1.0509 108SOL OW 672 2.209 0.192 0.106 0.7860 -0.0512 0.4784 108SOL HW1 673 2.207 0.237 0.195 -1.6400 2.4060 -0.6986 108SOL HW2 674 2.154 0.108 0.110 -1.4696 1.3577 0.7589 109SOL OW 675 2.034 0.909 0.610 1.2732 -0.5715 0.3272 109SOL HW1 676 2.018 0.823 0.561 0.1262 -0.7139 0.9150 109SOL HW2 677 1.970 0.916 0.686 1.0801 0.9888 0.0586 110SOL OW 678 3.059 1.511 1.359 0.4077 0.1558 0.2793 110SOL HW1 679 3.051 1.428 1.305 0.7148 0.5115 -0.3269 110SOL HW2 680 3.151 1.549 1.348 0.1140 0.8457 0.1460 111SOL OW 681 2.817 0.576 0.133 -0.4027 0.1869 0.0534 111SOL HW1 682 2.738 0.585 0.073 -0.4732 -0.0918 0.1018 111SOL HW2 683 2.887 0.520 0.089 -0.5196 -0.1516 0.2909 112SOL OW 684 1.969 0.477 0.283 0.1198 -0.8783 0.0972 112SOL HW1 685 2.066 0.488 0.261 0.0107 0.3936 0.2024 112SOL HW2 686 1.914 0.511 0.207 -0.2518 -0.1882 0.6739 113SOL OW 687 2.251 2.119 0.236 -0.4235 -0.3916 -0.1972 113SOL HW1 688 2.303 2.033 0.233 -0.3822 -0.4369 1.0927 113SOL HW2 689 2.306 2.189 0.280 -1.2050 -0.2635 0.6071 114SOL OW 690 2.055 0.641 1.232 0.4804 -0.0971 0.0078 114SOL HW1 691 1.995 0.590 1.170 -1.2512 1.3555 0.4199 114SOL HW2 692 2.020 0.634 1.326 0.8273 0.9598 0.2263 115SOL OW 693 2.497 0.908 0.766 0.2538 0.5123 -0.0016 115SOL HW1 694 2.430 0.872 0.701 -0.9336 2.3377 0.1343 115SOL HW2 695 2.578 0.940 0.716 1.2314 -1.9662 -0.1416 116SOL OW 696 1.725 1.906 1.074 -0.0501 -0.4239 -0.2143 116SOL HW1 697 1.665 1.833 1.108 -0.9652 0.0882 -0.6791 116SOL HW2 698 1.820 1.881 1.090 -0.3000 -2.1438 -1.2165 117SOL OW 699 3.273 0.433 0.655 -0.4998 -0.0514 -0.5861 117SOL HW1 700 3.312 0.525 0.646 -3.5720 1.5306 0.9033 117SOL HW2 701 3.341 0.373 0.697 1.0024 1.9833 0.0927 118SOL OW 702 2.312 1.424 0.678 -0.1069 0.1512 0.5437 118SOL HW1 703 2.284 1.512 0.717 -0.2026 0.4283 -0.1348 118SOL HW2 704 2.405 1.432 0.641 -0.0737 -0.0666 0.5764 119SOL OW 705 3.067 1.150 1.580 0.5392 0.4323 -0.0711 119SOL HW1 706 3.097 1.075 1.638 -0.2652 0.2204 0.0792 119SOL HW2 707 3.044 1.230 1.636 1.6220 0.8887 -0.2449 120SOL OW 708 3.204 1.187 0.862 0.2781 0.0446 0.4292 120SOL HW1 709 3.197 1.156 0.767 1.6439 -0.2957 0.4221 120SOL HW2 710 3.122 1.240 0.885 -0.1657 -0.0241 -0.8722 121SOL OW 711 2.429 0.405 1.255 -0.0258 -0.4969 0.3102 121SOL HW1 712 2.442 0.501 1.231 -0.2071 -0.4266 0.4922 121SOL HW2 713 2.408 0.352 1.172 -1.6671 -0.0864 0.4279 122SOL OW 714 3.013 0.707 1.798 -0.2127 0.1681 0.2874 122SOL HW1 715 2.940 0.657 1.753 -0.5483 0.8109 0.1119 122SOL HW2 716 3.053 0.650 1.870 -0.9022 -0.1760 0.4052 123SOL OW 717 1.808 0.513 1.098 0.3164 0.2548 -0.6418 123SOL HW1 718 1.835 0.431 1.047 0.3351 -0.4346 0.4431 123SOL HW2 719 1.778 0.583 1.034 -1.1511 -1.1216 -1.5475 124SOL OW 720 2.342 2.055 0.925 0.1282 -0.1624 0.8185 124SOL HW1 721 2.439 2.058 0.900 0.3731 0.7458 1.7922 124SOL HW2 722 2.291 2.116 0.865 -0.2539 -2.2938 -1.1819 125SOL OW 723 2.536 2.353 1.285 0.0041 0.1409 0.1391 125SOL HW1 724 2.541 2.266 1.333 1.3168 0.1935 0.1387 125SOL HW2 725 2.537 2.337 1.186 -0.7948 0.1194 0.1288 126SOL OW 726 2.365 1.490 1.668 -0.4788 -0.1104 -0.4621 126SOL HW1 727 2.451 1.537 1.648 1.3882 -2.9282 0.2618 126SOL HW2 728 2.347 1.495 1.766 0.2549 -1.5599 -0.2193 127SOL OW 729 2.142 1.895 1.288 -0.1491 -0.2216 -0.2082 127SOL HW1 730 2.154 1.975 1.346 -1.0389 -0.9913 1.0729 127SOL HW2 731 2.078 1.917 1.214 3.0098 1.6078 -2.6726 128SOL OW 732 2.264 1.288 1.225 -0.1226 0.1832 0.4027 128SOL HW1 733 2.286 1.364 1.163 -0.2590 -0.6289 -0.6706 128SOL HW2 734 2.206 1.222 1.177 -0.4693 -0.3293 1.5015 129SOL OW 735 2.918 0.376 1.323 -0.2541 -0.3882 0.0854 129SOL HW1 736 2.832 0.400 1.278 -0.8385 -1.3242 0.6773 129SOL HW2 737 2.903 0.364 1.421 0.6262 -0.2098 0.2513 130SOL OW 738 1.690 1.214 0.596 -0.0324 -0.1184 0.1990 130SOL HW1 739 1.725 1.300 0.559 -0.7825 -0.1371 -0.6079 130SOL HW2 740 1.728 1.198 0.687 -0.2377 1.2914 0.5493 131SOL OW 741 3.533 0.309 0.774 0.1395 -0.3141 0.8429 131SOL HW1 742 3.549 0.305 0.872 1.3714 1.8124 0.7862 131SOL HW2 743 3.537 0.217 0.736 1.2332 -1.0233 2.5549 132SOL OW 744 2.533 1.221 0.571 -0.2300 0.2197 -0.0561 132SOL HW1 745 2.495 1.299 0.521 1.4106 2.0282 1.3567 132SOL HW2 746 2.460 1.175 0.621 -1.1167 1.3920 -0.2242 133SOL OW 747 1.771 1.307 1.810 -0.1882 0.0272 -0.5604 133SOL HW1 748 1.699 1.284 1.874 0.5049 -2.3222 -0.5392 133SOL HW2 749 1.797 1.226 1.757 2.5004 0.7332 -0.4869 134SOL OW 750 2.142 1.747 0.468 0.1145 0.1162 -0.3589 134SOL HW1 751 2.115 1.839 0.438 -1.0432 -0.0875 -0.0006 134SOL HW2 752 2.079 1.716 0.538 -0.3397 -1.5084 -1.4423 135SOL OW 753 2.466 1.447 0.392 -0.3867 0.5406 0.1653 135SOL HW1 754 2.551 1.499 0.393 0.6286 -0.9942 -0.5593 135SOL HW2 755 2.388 1.509 0.390 0.7597 2.0623 -1.9692 136SOL OW 756 1.964 1.804 1.107 -0.3339 -0.4049 0.1390 136SOL HW1 757 2.025 1.780 1.031 -0.4130 -1.7236 0.4660 136SOL HW2 758 1.957 1.727 1.169 -0.7322 0.4554 1.1954 137SOL OW 759 2.702 0.697 0.939 -0.1518 0.5920 -0.1085 137SOL HW1 760 2.784 0.677 0.993 0.9521 -0.5619 -2.0682 137SOL HW2 761 2.705 0.793 0.909 0.8064 0.4156 -0.6227 138SOL OW 762 2.471 1.786 0.693 -0.2856 -0.2285 -0.7306 138SOL HW1 763 2.414 1.716 0.736 -0.6115 0.3562 -0.2012 138SOL HW2 764 2.565 1.752 0.687 -0.0354 -0.0038 1.2560 139SOL OW 765 1.817 0.649 0.107 0.1674 -0.8476 -0.1094 139SOL HW1 766 1.865 0.731 0.139 1.5778 -1.5280 -0.4205 139SOL HW2 767 1.727 0.676 0.071 -1.3084 0.0351 3.7642 140SOL OW 768 2.526 0.289 2.292 -0.3229 0.2115 0.3135 140SOL HW1 769 2.519 0.386 2.269 1.3898 0.1495 -0.6467 140SOL HW2 770 2.525 0.235 2.208 -2.4712 -0.7443 0.8817 141SOL OW 771 2.568 0.495 0.818 -0.7656 0.1821 -0.0696 141SOL HW1 772 2.625 0.454 0.747 0.7035 -2.8727 2.6214 141SOL HW2 773 2.613 0.577 0.853 0.5113 -0.5471 0.0406 142SOL OW 774 2.604 0.384 0.543 0.3052 0.1029 -0.3028 142SOL HW1 775 2.638 0.457 0.484 0.1863 -0.4606 -1.0773 142SOL HW2 776 2.505 0.394 0.556 -0.4098 -1.8681 -3.3041 143SOL OW 777 1.417 0.740 0.728 0.1234 0.0408 -0.5085 143SOL HW1 778 1.458 0.661 0.682 -2.7126 -1.1066 -1.2635 143SOL HW2 779 1.456 0.824 0.691 1.2660 -0.9369 -1.6184 144SOL OW 780 1.825 0.908 0.799 -0.0800 0.2650 0.3112 144SOL HW1 781 1.758 0.913 0.724 0.6825 1.9121 -0.2946 144SOL HW2 782 1.830 0.813 0.832 -0.8753 -0.3885 -1.3184 145SOL OW 783 1.748 0.813 0.445 -0.3919 -0.0471 0.5362 145SOL HW1 784 1.755 0.873 0.365 -1.3026 -1.8006 -0.9378 145SOL HW2 785 1.833 0.760 0.454 0.0387 0.7452 1.2649 146SOL OW 786 1.812 1.943 0.479 -1.2992 -0.0037 -0.4570 146SOL HW1 787 1.899 1.993 0.485 -0.8629 -0.9024 1.4700 146SOL HW2 788 1.736 2.007 0.490 -0.7890 0.4552 0.6005 147SOL OW 789 1.801 0.183 0.059 -0.0617 0.4540 0.3619 147SOL HW1 790 1.789 0.085 0.041 0.2641 0.7682 -1.8461 147SOL HW2 791 1.778 0.235 -0.023 -0.8518 2.3096 1.6847 148SOL OW 792 2.879 1.856 0.367 -0.5158 -0.6414 -0.3555 148SOL HW1 793 2.875 1.793 0.290 0.7815 0.0017 -0.9887 148SOL HW2 794 2.924 1.941 0.338 0.8905 -0.7549 1.3300 149SOL OW 795 1.720 0.078 1.747 -0.4577 -0.3031 0.3096 149SOL HW1 796 1.733 0.171 1.779 0.7357 -0.7319 1.1558 149SOL HW2 797 1.689 0.079 1.652 2.1841 0.9731 -0.6470 150SOL OW 798 2.805 0.229 0.677 0.3442 -0.2122 -0.5418 150SOL HW1 799 2.901 0.233 0.649 -0.0358 -2.5967 -2.5144 150SOL HW2 800 2.751 0.294 0.622 0.3120 -1.6379 -2.3044 151SOL OW 801 1.909 1.076 1.677 -0.2189 0.0977 0.2463 151SOL HW1 802 1.984 1.105 1.617 -0.7724 2.3375 0.5681 151SOL HW2 803 1.945 1.013 1.747 1.2338 0.6220 0.0079 152SOL OW 804 2.659 1.520 1.856 0.1601 -0.6551 0.0713 152SOL HW1 805 2.750 1.479 1.864 0.1828 -0.5243 0.4981 152SOL HW2 806 2.666 1.618 1.877 0.0125 -0.5413 -0.4084 153SOL OW 807 2.020 0.913 1.861 -0.2366 -0.0754 -0.0165 153SOL HW1 808 2.002 0.815 1.864 -0.7120 0.0229 0.9177 153SOL HW2 809 2.099 0.934 1.918 0.1113 0.0387 -0.5381 154SOL OW 810 2.890 2.437 0.915 0.6422 -0.5588 -0.1143 154SOL HW1 811 2.935 2.386 0.989 0.7098 0.6951 0.7364 154SOL HW2 812 2.948 2.513 0.887 -0.9410 1.2406 1.1664 155SOL OW 813 2.674 2.332 0.306 -0.0586 0.2000 -0.0706 155SOL HW1 814 2.619 2.251 0.328 -0.3827 0.0541 -1.3118 155SOL HW2 815 2.678 2.392 0.385 -1.0969 -0.3083 0.3930 156SOL OW 816 3.062 0.222 0.616 -0.0580 -0.3807 -0.5373 156SOL HW1 817 3.079 0.170 0.700 0.2952 -0.7482 -0.8325 156SOL HW2 818 3.108 0.311 0.623 -2.1787 0.6904 0.7377 157SOL OW 819 2.128 1.092 0.438 -1.2383 -0.4305 0.7054 157SOL HW1 820 2.201 1.059 0.378 -0.9405 -0.1168 0.8857 157SOL HW2 821 2.107 1.023 0.506 -1.3066 -0.6358 0.4766 158SOL OW 822 1.761 0.380 0.670 -0.3461 0.5462 -0.1656 158SOL HW1 823 1.747 0.303 0.732 -2.3863 0.6968 -0.3718 158SOL HW2 824 1.858 0.403 0.667 0.3114 -1.9749 -0.0884 159SOL OW 825 1.696 0.083 2.251 0.0411 -0.2305 0.8251 159SOL HW1 826 1.654 0.029 2.324 -0.8805 0.6059 0.9376 159SOL HW2 827 1.658 0.055 2.163 -0.6895 0.4366 0.9147 160SOL OW 828 3.363 1.347 1.707 0.6326 0.1034 -0.3436 160SOL HW1 829 3.273 1.383 1.686 -0.5390 -1.4852 1.5989 160SOL HW2 830 3.374 1.258 1.663 0.7825 -0.2287 0.3559 161SOL OW 831 3.058 1.293 0.414 -0.3614 0.7096 0.1320 161SOL HW1 832 3.031 1.389 0.414 -0.2795 0.7310 -0.2041 161SOL HW2 833 2.978 1.235 0.401 -0.2529 0.7706 -0.8097 162SOL OW 834 2.397 1.497 2.305 0.0070 -0.0959 -0.5962 162SOL HW1 835 2.326 1.473 2.239 -0.0491 -1.1237 -0.1897 162SOL HW2 836 2.434 1.587 2.283 -2.0368 0.8760 -0.2927 163SOL OW 837 3.317 1.934 1.722 -0.7180 -0.4306 -0.2924 163SOL HW1 838 3.284 1.844 1.751 -0.7850 -0.7340 -1.2918 163SOL HW2 839 3.319 1.995 1.801 2.0334 -2.0765 1.0713 164SOL OW 840 2.207 1.641 0.190 0.1841 0.7742 0.3956 164SOL HW1 841 2.184 1.677 0.280 -0.9465 0.9086 0.0704 164SOL HW2 842 2.124 1.631 0.136 0.4757 -1.8702 0.2930 165SOL OW 843 1.792 0.926 0.210 0.1873 0.1647 0.3752 165SOL HW1 844 1.730 0.931 0.131 1.7766 -1.0842 -1.0208 165SOL HW2 845 1.849 1.008 0.213 -0.6874 0.7648 0.9581 166SOL OW 846 2.567 1.110 1.081 0.0142 -0.6010 -0.2814 166SOL HW1 847 2.555 1.197 1.033 -2.4596 -0.9684 -0.4473 166SOL HW2 848 2.583 1.127 1.178 1.2731 0.0418 -0.5740 167SOL OW 849 1.372 1.430 1.803 -0.1661 -0.2716 -0.0893 167SOL HW1 850 1.369 1.380 1.716 1.3340 2.0661 -1.5941 167SOL HW2 851 1.332 1.520 1.791 1.4666 0.6828 1.2137 168SOL OW 852 1.683 0.663 0.876 -0.4997 -0.3859 -0.7004 168SOL HW1 853 1.666 0.601 0.799 -2.1266 -1.0570 0.1268 168SOL HW2 854 1.596 0.703 0.906 0.1804 0.3395 0.3845 169SOL OW 855 1.842 1.480 0.528 -0.0460 0.4315 0.7527 169SOL HW1 856 1.861 1.574 0.557 2.2129 -0.4169 2.3422 169SOL HW2 857 1.927 1.427 0.530 -0.7828 -1.1184 -2.4102 170SOL OW 858 1.995 0.637 0.521 0.3451 0.0529 -0.3902 170SOL HW1 859 1.967 0.578 0.446 0.6383 -1.0594 0.3616 170SOL HW2 860 2.018 0.582 0.601 -1.9936 1.2811 1.2446 171SOL OW 861 1.585 0.043 1.038 0.1780 0.4041 -0.5774 171SOL HW1 862 1.512 -0.007 1.085 -0.9937 1.1314 -1.5565 171SOL HW2 863 1.618 0.117 1.096 -0.3264 0.4700 -0.3680 172SOL OW 864 2.571 0.112 1.150 -0.4081 0.5177 0.1995 172SOL HW1 865 2.527 0.039 1.201 0.3517 -0.5257 -0.6039 172SOL HW2 866 2.511 0.142 1.076 0.0201 -0.6137 -0.6350 173SOL OW 867 1.881 1.686 2.365 -0.4688 -0.0859 0.2224 173SOL HW1 868 1.912 1.781 2.368 2.0934 -0.7891 -0.9028 173SOL HW2 869 1.851 1.663 2.273 -0.6788 -0.4849 0.3848 174SOL OW 870 2.417 2.008 0.557 -0.0316 -0.3168 0.6995 174SOL HW1 871 2.352 1.963 0.496 0.0042 -0.0935 0.4945 174SOL HW2 872 2.444 1.945 0.630 0.3927 -0.7856 0.1411 175SOL OW 873 2.946 2.028 1.174 0.3410 -0.2326 0.2595 175SOL HW1 874 2.952 2.002 1.078 -0.2118 -1.1727 0.4709 175SOL HW2 875 2.878 1.970 1.220 -0.6325 1.3065 0.8423 176SOL OW 876 2.396 0.796 0.418 -0.3040 0.4437 0.3969 176SOL HW1 877 2.468 0.865 0.416 -1.0653 1.2483 -1.3988 176SOL HW2 878 2.350 0.799 0.506 1.7677 -0.0541 1.5696 177SOL OW 879 1.542 0.769 1.443 1.0173 0.3119 -0.3808 177SOL HW1 880 1.615 0.783 1.509 0.3795 -1.5701 0.8044 177SOL HW2 881 1.460 0.817 1.474 0.4192 -1.3811 0.8128 178SOL OW 882 1.657 0.887 2.192 0.8575 0.2980 -0.1552 178SOL HW1 883 1.730 0.939 2.147 -0.2453 0.1388 -2.2459 178SOL HW2 884 1.651 0.796 2.151 0.1787 -0.0659 0.7289 179SOL OW 885 2.455 0.908 2.526 -0.3730 0.0208 0.3381 179SOL HW1 886 2.521 0.947 2.462 -0.4986 -0.1079 0.1305 179SOL HW2 887 2.395 0.845 2.478 0.8837 -1.7292 0.9688 180SOL OW 888 1.611 0.837 1.182 0.3357 0.0485 1.1016 180SOL HW1 889 1.588 0.812 1.276 -0.1159 0.2662 1.0485 180SOL HW2 890 1.546 0.795 1.119 0.4471 0.1656 0.9058 181SOL OW 891 2.971 1.310 2.302 0.7766 0.2670 0.2256 181SOL HW1 892 2.964 1.278 2.397 0.7774 -0.5374 -0.0429 181SOL HW2 893 2.891 1.367 2.280 0.7101 0.3485 0.6604 182SOL OW 894 3.143 0.513 1.223 -0.1616 0.2197 0.0620 182SOL HW1 895 3.188 0.574 1.289 1.9017 -1.4836 0.3718 182SOL HW2 896 3.073 0.459 1.270 0.6971 -0.3656 0.7102 183SOL OW 897 3.138 0.064 0.823 0.2180 -0.5220 -0.3265 183SOL HW1 898 3.205 0.078 0.895 0.4116 -1.5330 -0.2967 183SOL HW2 899 3.164 -0.015 0.768 -0.9193 -0.8890 -0.3528 184SOL OW 900 3.010 0.666 1.472 0.1610 0.2173 0.2864 184SOL HW1 901 3.005 0.614 1.557 -1.6244 -1.2694 -0.6479 184SOL HW2 902 2.920 0.666 1.427 1.1924 0.3980 -1.9144 185SOL OW 903 2.800 1.493 0.580 -0.8150 -0.7067 -0.3918 185SOL HW1 904 2.869 1.432 0.620 0.3886 -0.6187 -2.2150 185SOL HW2 905 2.788 1.471 0.483 -2.4171 0.1536 -0.4156 186SOL OW 906 2.675 1.349 0.936 -0.4625 -0.3600 0.1046 186SOL HW1 907 2.575 1.342 0.935 -0.5362 0.5978 0.0790 186SOL HW2 908 2.711 1.320 0.847 -0.7066 -0.8320 0.1577 187SOL OW 909 3.096 2.098 0.565 -0.1438 0.1769 0.3516 187SOL HW1 910 3.189 2.130 0.544 0.2587 0.4526 2.3611 187SOL HW2 911 3.041 2.174 0.599 0.0182 -0.6685 2.6351 188SOL OW 912 2.357 0.273 1.034 -0.1015 -0.1722 0.3369 188SOL HW1 913 2.314 0.191 0.997 0.9987 -0.4679 -0.3204 188SOL HW2 914 2.301 0.353 1.011 -0.7674 -0.6389 0.3026 189SOL OW 915 1.662 0.504 1.326 -0.3286 -0.5287 -0.5849 189SOL HW1 916 1.718 0.516 1.245 -0.4238 -0.6942 -0.6751 189SOL HW2 917 1.615 0.590 1.348 0.7216 -0.0948 0.0630 190SOL OW 918 2.121 1.863 0.888 0.6775 0.8349 -1.0839 190SOL HW1 919 2.202 1.921 0.901 0.2698 1.0363 0.7387 190SOL HW2 920 2.041 1.922 0.876 0.1842 0.7131 1.2608 191SOL OW 921 1.533 1.876 1.466 0.9880 0.0729 0.5701 191SOL HW1 922 1.483 1.811 1.408 -1.3792 3.1429 -1.1278 191SOL HW2 923 1.513 1.857 1.562 -1.7159 -0.2291 0.0198 192SOL OW 924 2.943 0.674 1.112 0.1736 0.2652 -0.4704 192SOL HW1 925 2.940 0.764 1.156 -1.3312 0.6031 -1.1835 192SOL HW2 926 2.989 0.609 1.172 0.2434 1.2506 0.5750 193SOL OW 927 2.200 2.385 1.216 0.3628 0.0289 -0.2289 193SOL HW1 928 2.112 2.394 1.264 -0.6736 0.0198 -2.0445 193SOL HW2 929 2.228 2.289 1.216 1.8415 0.3296 2.7209 194SOL OW 930 3.333 0.504 1.028 0.2779 0.0147 0.1992 194SOL HW1 931 3.269 0.500 1.105 1.5671 1.7983 1.4485 194SOL HW2 932 3.375 0.415 1.015 -2.3893 -1.2182 -0.6640 195SOL OW 933 3.214 2.375 0.627 -0.0386 -0.0940 0.2771 195SOL HW1 934 3.141 2.422 0.578 -0.3153 -0.2951 0.4919 195SOL HW2 935 3.300 2.383 0.576 -0.4550 -0.8611 -0.5671 196SOL OW 936 2.616 2.407 0.806 0.3500 -0.0969 -0.4496 196SOL HW1 937 2.703 2.419 0.854 -1.2992 0.9030 2.5281 196SOL HW2 938 2.570 2.496 0.797 -1.0083 -0.7819 -0.6117 197SOL OW 939 2.751 1.493 0.308 0.5281 -0.4302 -0.3707 197SOL HW1 940 2.784 1.562 0.243 -1.0300 -0.7890 -1.5996 197SOL HW2 941 2.704 1.421 0.258 -2.4179 0.2461 1.2485 198SOL OW 942 1.641 0.591 1.826 0.7242 0.2018 -0.1076 198SOL HW1 943 1.686 0.516 1.778 -0.2608 0.9524 -2.3230 198SOL HW2 944 1.637 0.671 1.767 1.6521 2.0178 2.1509 199SOL OW 945 2.926 0.868 2.268 -0.5128 0.3945 -0.4359 199SOL HW1 946 3.015 0.898 2.300 -0.1893 -0.8448 -0.1082 199SOL HW2 947 2.928 0.856 2.168 -0.7642 1.7684 -0.6280 200SOL OW 948 1.593 0.744 2.461 -0.2836 -0.4052 -0.0540 200SOL HW1 949 1.510 0.761 2.514 0.8002 2.2656 0.9336 200SOL HW2 950 1.588 0.794 2.375 0.2157 -0.3894 -0.0739 201SOL OW 951 1.911 1.736 0.635 0.4913 -0.2367 -0.0376 201SOL HW1 952 1.861 1.808 0.588 -0.0345 -0.6160 -0.0739 201SOL HW2 953 1.930 1.764 0.729 -1.3937 -0.7745 0.5631 202SOL OW 954 2.359 0.943 1.077 -0.4024 -0.4808 0.4217 202SOL HW1 955 2.279 1.002 1.063 -0.5885 -0.5627 1.0672 202SOL HW2 956 2.443 0.996 1.063 -0.5231 -0.8973 -2.3697 203SOL OW 957 2.441 1.234 2.370 -0.0887 -0.0046 0.4447 203SOL HW1 958 2.436 1.332 2.349 -0.9084 0.1710 1.4037 203SOL HW2 959 2.503 1.221 2.447 0.0705 -0.2585 0.2741 204SOL OW 960 2.547 0.650 1.197 0.2446 -0.3918 -0.0274 204SOL HW1 961 2.575 0.666 1.103 0.4482 -0.1535 0.0701 204SOL HW2 962 2.514 0.735 1.237 0.6143 -0.3819 0.2637 205SOL OW 963 2.020 1.375 1.914 0.1808 0.3402 -0.3907 205SOL HW1 964 1.927 1.351 1.886 0.1911 -0.1675 -0.0032 205SOL HW2 965 2.084 1.305 1.882 0.2104 -0.1804 0.7625 206SOL OW 966 2.104 1.950 1.872 -0.3683 1.0248 0.6559 206SOL HW1 967 2.083 1.855 1.850 -0.8932 1.3991 -0.5458 206SOL HW2 968 2.020 2.005 1.866 0.2299 1.8631 -0.4348 207SOL OW 969 2.715 1.117 1.694 0.8202 -0.0709 0.1903 207SOL HW1 970 2.745 1.031 1.653 0.9921 -0.4746 1.1293 207SOL HW2 971 2.654 1.165 1.631 1.3236 -0.5155 -0.6523 208SOL OW 972 3.223 0.566 -0.015 -0.2771 -0.0875 0.0797 208SOL HW1 973 3.254 0.487 0.038 -1.2339 0.2488 1.1981 208SOL HW2 974 3.261 0.650 0.024 1.4541 0.0011 -1.6330 209SOL OW 975 3.300 1.076 1.459 -0.1020 0.8048 0.0294 209SOL HW1 976 3.211 1.090 1.502 -0.0950 2.4026 -0.4002 209SOL HW2 977 3.359 1.023 1.519 -1.2795 -0.1625 0.3798 210SOL OW 978 1.614 0.956 0.611 -0.0664 -0.4668 -0.8951 210SOL HW1 979 1.631 1.049 0.579 0.4731 0.2148 1.2533 210SOL HW2 980 1.656 0.891 0.546 2.5048 0.8834 -0.7382 211SOL OW 981 2.443 1.309 1.450 0.1935 0.4560 0.6309 211SOL HW1 982 2.425 1.361 1.533 -0.7895 0.1751 0.5999 211SOL HW2 983 2.362 1.308 1.392 1.2639 1.7878 -0.9868 212SOL OW 984 2.015 0.941 1.286 0.4490 -0.0379 -0.2904 212SOL HW1 985 1.954 0.985 1.221 0.2537 0.9087 0.5073 212SOL HW2 986 2.009 0.841 1.276 0.4331 0.0844 -1.7012 213SOL OW 987 1.753 0.781 1.596 -0.4697 0.0690 -0.0518 213SOL HW1 988 1.770 0.874 1.627 -0.3846 0.3936 -1.0285 213SOL HW2 989 1.825 0.753 1.533 -1.8577 0.3410 -1.8469 214SOL OW 990 1.436 0.720 1.013 -0.3286 -0.7322 -0.0712 214SOL HW1 991 1.408 0.625 1.030 -2.8655 0.0907 0.8451 214SOL HW2 992 1.387 0.755 0.933 1.6457 -0.5689 -1.2687 215SOL OW 993 1.691 2.058 1.318 -0.0251 0.2965 -0.2799 215SOL HW1 994 1.624 2.000 1.364 0.5249 -0.9633 -1.0059 215SOL HW2 995 1.698 2.031 1.222 0.3373 1.5082 -0.6160 216SOL OW 996 1.306 1.700 1.730 -0.3400 0.5640 -0.2115 216SOL HW1 997 1.401 1.732 1.730 -0.2727 0.3716 -0.0786 216SOL HW2 998 1.249 1.764 1.782 -0.4136 1.0486 -0.8869 217SOL OW 999 2.414 1.341 0.948 -0.0207 0.3651 0.0561 217SOL HW1 1000 2.393 1.279 0.872 0.1466 1.6684 -1.0887 217SOL HW2 1001 2.339 1.407 0.959 0.6127 1.0910 0.0662 218SOL OW 1002 3.227 2.312 1.286 -0.5207 -0.1701 0.1921 218SOL HW1 1003 3.292 2.300 1.361 1.0763 0.7788 -0.9711 218SOL HW2 1004 3.225 2.229 1.230 -1.4978 -0.7695 1.0753 219SOL OW 1005 2.768 0.004 0.498 -0.0068 -0.3765 0.2201 219SOL HW1 1006 2.860 0.010 0.461 0.2429 0.7476 0.9541 219SOL HW2 1007 2.751 0.083 0.558 -0.6821 -1.6474 1.7840 220SOL OW 1008 2.613 1.735 0.169 0.4289 0.1857 -0.5769 220SOL HW1 1009 2.578 1.655 0.120 1.0865 -0.2899 -0.2881 220SOL HW2 1010 2.713 1.740 0.158 0.6456 -0.1842 1.0738 221SOL OW 1011 1.828 0.998 1.077 -0.0799 0.3014 0.9330 221SOL HW1 1012 1.750 0.951 1.118 0.1161 -1.2249 -0.3738 221SOL HW2 1013 1.819 0.999 0.978 1.2592 0.6699 0.7893 222SOL OW 1014 1.753 0.337 1.800 -0.2389 -0.1389 -0.0572 222SOL HW1 1015 1.838 0.366 1.755 -0.3671 -0.9440 -0.8363 222SOL HW2 1016 1.771 0.320 1.897 0.5090 -0.3983 -0.2372 223SOL OW 1017 2.815 0.741 0.560 -0.2183 -0.0714 0.6204 223SOL HW1 1018 2.735 0.702 0.515 -0.5613 -0.5292 1.6054 223SOL HW2 1019 2.870 0.667 0.599 0.2394 0.2943 0.6794 224SOL OW 1020 3.271 0.669 1.408 -0.1815 -0.2201 -0.2459 224SOL HW1 1021 3.179 0.689 1.441 -0.8851 -0.2185 -2.0757 224SOL HW2 1022 3.299 0.740 1.343 0.0773 -1.5075 -1.5877 225SOL OW 1023 2.491 2.276 0.589 0.3780 0.4352 -0.6933 225SOL HW1 1024 2.542 2.304 0.670 -1.5782 0.9635 0.4252 225SOL HW2 1025 2.496 2.177 0.579 0.1054 0.2868 0.4840 226SOL OW 1026 2.321 0.751 1.653 0.0038 -0.2161 0.3342 226SOL HW1 1027 2.316 0.768 1.555 0.3084 0.3206 0.4056 226SOL HW2 1028 2.349 0.835 1.700 -3.1710 0.4859 1.2114 227SOL OW 1029 2.081 1.322 0.584 0.8092 0.1867 0.3283 227SOL HW1 1030 2.170 1.357 0.613 0.8086 1.7859 -1.4250 227SOL HW2 1031 2.095 1.240 0.528 1.0554 -0.4812 1.3427 228SOL OW 1032 3.227 1.674 1.746 -0.0938 0.0108 -0.0896 228SOL HW1 1033 3.227 1.608 1.672 -1.6660 -0.0441 -0.0851 228SOL HW2 1034 3.250 1.628 1.832 -2.9039 -0.9890 0.2207 229SOL OW 1035 3.199 2.318 0.347 0.2829 0.1980 -0.0979 229SOL HW1 1036 3.110 2.364 0.355 0.6650 0.8930 0.3114 229SOL HW2 1037 3.230 2.322 0.252 -0.9269 -1.6271 -0.6196 230SOL OW 1038 1.841 1.298 1.456 0.3195 0.4913 -0.4226 230SOL HW1 1039 1.858 1.210 1.412 0.5679 0.0887 0.4528 230SOL HW2 1040 1.832 1.285 1.555 -0.7750 1.2953 -0.3919 231SOL OW 1041 3.191 0.329 2.007 0.2829 -0.2914 0.0289 231SOL HW1 1042 3.233 0.276 2.081 0.8922 0.1934 0.0277 231SOL HW2 1043 3.254 0.334 1.929 -1.0618 -2.4399 -1.3210 232SOL OW 1044 1.849 2.381 0.983 -0.0222 -0.1011 -0.3131 232SOL HW1 1045 1.802 2.469 0.984 0.0077 -0.0775 0.6094 232SOL HW2 1046 1.827 2.331 1.067 -1.7126 -1.8883 -1.7343 233SOL OW 1047 2.598 0.615 2.503 0.0636 -0.2341 0.3066 233SOL HW1 1048 2.528 0.550 2.534 -0.3135 1.2192 2.8015 233SOL HW2 1049 2.605 0.612 2.404 -1.2049 -2.7543 0.2079 234SOL OW 1050 2.770 1.223 0.712 0.2785 0.3332 0.5770 234SOL HW1 1051 2.683 1.210 0.664 0.2916 -1.0487 0.8883 234SOL HW2 1052 2.818 1.136 0.717 1.0879 0.8222 1.5601 235SOL OW 1053 2.160 0.374 1.432 -0.0252 -0.3239 0.3244 235SOL HW1 1054 2.219 0.387 1.352 0.0238 -1.4952 0.1591 235SOL HW2 1055 2.216 0.370 1.514 -0.0285 0.2941 0.3626 236SOL OW 1056 1.749 1.573 1.677 -0.3239 -0.2812 0.6675 236SOL HW1 1057 1.788 1.593 1.587 3.2287 0.1492 2.1579 236SOL HW2 1058 1.743 1.474 1.688 0.3319 -0.3617 0.3706 237SOL OW 1059 2.268 0.561 0.259 0.4317 0.2300 -0.4674 237SOL HW1 1060 2.331 0.498 0.214 -0.4696 -0.4769 -0.7731 237SOL HW2 1061 2.293 0.572 0.355 -1.5883 -3.6747 0.7061 238SOL OW 1062 1.862 1.362 2.231 0.3230 0.7840 -0.0108 238SOL HW1 1063 1.799 1.295 2.270 1.5240 -1.0967 -1.1479 238SOL HW2 1064 1.811 1.424 2.171 -0.6904 0.2899 0.3071 239SOL OW 1065 3.370 1.329 0.694 0.3695 -0.3812 0.4711 239SOL HW1 1066 3.434 1.395 0.733 -0.1423 0.6975 -0.4472 239SOL HW2 1067 3.313 1.291 0.766 1.3461 -0.5850 1.1548 240SOL OW 1068 1.974 1.685 1.891 0.2028 -0.6757 0.3770 240SOL HW1 1069 1.915 1.663 1.813 0.2732 0.9612 -0.1585 240SOL HW2 1070 2.039 1.610 1.905 -0.3430 -1.3589 -0.6007 241SOL OW 1071 3.149 0.923 1.718 -0.1770 0.0248 -0.3184 241SOL HW1 1072 3.098 0.846 1.755 -0.3422 0.4381 0.3323 241SOL HW2 1073 3.239 0.893 1.689 -0.4511 -0.5264 -0.6039 242SOL OW 1074 2.855 1.865 0.947 -0.5895 -0.4347 0.0927 242SOL HW1 1075 2.765 1.827 0.969 -1.1978 -0.2838 -1.9343 242SOL HW2 1076 2.853 1.905 0.855 1.2090 0.7205 0.5016 243SOL OW 1077 1.846 1.993 0.852 -0.0284 -0.2721 -0.2354 243SOL HW1 1078 1.780 1.969 0.923 -0.1613 -0.1749 -0.3250 243SOL HW2 1079 1.819 2.078 0.808 1.3883 1.0027 1.2537 244SOL OW 1080 3.113 0.195 1.167 0.4459 0.1014 -0.0375 244SOL HW1 1081 3.024 0.153 1.187 0.6557 0.5939 2.1587 244SOL HW2 1082 3.114 0.290 1.199 1.6060 0.2572 -0.4725 245SOL OW 1083 3.252 1.474 1.966 0.3565 0.1860 0.0320 245SOL HW1 1084 3.255 1.413 2.046 -1.0102 0.0667 0.0108 245SOL HW2 1085 3.306 1.434 1.892 1.1771 0.0248 0.7038 246SOL OW 1086 2.919 1.307 1.756 -0.3199 -0.3463 -0.9385 246SOL HW1 1087 2.847 1.243 1.728 -0.9607 -0.4415 0.8187 246SOL HW2 1088 2.975 1.264 1.827 0.0150 0.5862 -0.6317 247SOL OW 1089 1.933 1.575 0.140 0.1461 -0.1054 0.3465 247SOL HW1 1090 1.890 1.616 0.059 -0.6521 -0.5980 0.5040 247SOL HW2 1091 1.864 1.522 0.190 0.6326 0.1853 1.3464 248SOL OW 1092 2.590 0.619 2.232 0.6957 0.2205 0.6270 248SOL HW1 1093 2.683 0.581 2.234 0.3115 -0.8181 -0.2618 248SOL HW2 1094 2.592 0.709 2.188 1.4227 0.7148 1.6029 249SOL OW 1095 2.370 0.146 2.094 0.0664 0.1029 0.3400 249SOL HW1 1096 2.343 0.240 2.075 0.5072 0.7164 2.4931 249SOL HW2 1097 2.423 0.110 2.018 -0.9219 1.2510 -0.9257 250SOL OW 1098 2.968 0.421 2.457 -0.0843 -0.9438 -0.2041 250SOL HW1 1099 2.963 0.341 2.396 0.3216 -0.6838 -0.5825 250SOL HW2 1100 3.052 0.471 2.439 -1.1898 0.6422 -1.3229 251SOL OW 1101 2.219 1.031 2.051 0.0917 -0.0317 0.3556 251SOL HW1 1102 2.156 1.097 2.092 2.0512 1.9683 0.3915 251SOL HW2 1103 2.228 0.952 2.111 0.3737 1.3153 2.1866 252SOL OW 1104 1.925 0.205 1.325 0.1455 -0.2853 -0.0411 252SOL HW1 1105 2.011 0.250 1.350 -0.4773 0.8099 0.2265 252SOL HW2 1106 1.856 0.225 1.395 -0.1979 -1.5487 -0.0088 253SOL OW 1107 2.434 1.454 2.001 -0.2166 -0.4400 0.2860 253SOL HW1 1108 2.416 1.544 2.040 1.0459 0.4746 -1.1120 253SOL HW2 1109 2.529 1.451 1.968 -0.3856 -2.1186 -0.1364 254SOL OW 1110 2.790 0.382 1.565 0.3179 -0.3330 -0.1670 254SOL HW1 1111 2.705 0.432 1.574 0.9239 0.4582 1.6487 254SOL HW2 1112 2.775 0.286 1.588 -0.1055 -0.2201 0.0343 255SOL OW 1113 3.193 0.944 2.290 -0.9662 -0.5676 -0.2943 255SOL HW1 1114 3.251 0.966 2.368 -0.7384 -1.2595 -0.2601 255SOL HW2 1115 3.241 0.969 2.205 -0.5900 -1.1721 -0.2675 256SOL OW 1116 2.541 1.122 2.132 0.6212 0.0118 -0.2692 256SOL HW1 1117 2.453 1.137 2.177 0.3449 0.1524 -0.8475 256SOL HW2 1118 2.608 1.092 2.199 -0.1644 -1.2275 -0.0171 257SOL OW 1119 2.027 1.395 2.447 -0.2791 0.2314 0.5098 257SOL HW1 1120 1.987 1.420 2.359 0.7132 0.4403 0.1009 257SOL HW2 1121 2.003 1.464 2.516 -2.3829 -0.7321 0.8336 258SOL OW 1122 2.939 0.474 2.043 -0.1053 -0.0551 -0.2210 258SOL HW1 1123 2.941 0.506 2.137 0.5396 2.4709 -1.0044 258SOL HW2 1124 3.019 0.417 2.025 -0.5057 -0.9855 0.8562 259SOL OW 1125 2.551 2.323 0.047 -0.0223 0.0406 0.7504 259SOL HW1 1126 2.560 2.401 0.108 -0.4314 -0.0580 0.9385 259SOL HW2 1127 2.584 2.241 0.094 1.9753 0.3489 -0.0154 260SOL OW 1128 1.836 1.037 2.043 0.0206 0.8775 0.2779 260SOL HW1 1129 1.890 1.072 2.119 -0.8427 2.5041 0.1866 260SOL HW2 1130 1.897 0.993 1.976 1.1885 2.3346 0.3434 261SOL OW 1131 3.398 0.858 1.597 0.0877 0.1268 -0.4111 261SOL HW1 1132 3.370 0.813 1.512 -0.1208 -1.1810 0.3126 261SOL HW2 1133 3.447 0.792 1.655 0.2322 0.9909 0.4757 262SOL OW 1134 2.287 0.822 2.191 -0.1421 0.1295 -0.2692 262SOL HW1 1135 2.269 0.851 2.285 1.9952 -0.2477 0.2976 262SOL HW2 1136 2.276 0.722 2.184 0.0563 0.1102 -0.3198 263SOL OW 1137 3.057 0.838 0.360 -0.2781 0.2690 -0.1742 263SOL HW1 1138 2.992 0.799 0.426 -0.1975 -1.8281 -1.2505 263SOL HW2 1139 3.149 0.838 0.399 -0.4766 0.5776 0.3001 264SOL OW 1140 2.442 0.304 1.676 0.2463 -0.1942 -0.2990 264SOL HW1 1141 2.485 0.246 1.606 -3.3431 -0.8560 -2.1904 264SOL HW2 1142 2.403 0.246 1.748 -1.0249 0.0055 -0.8009 265SOL OW 1143 2.993 0.327 0.246 0.3338 0.4138 -0.2307 265SOL HW1 1144 2.937 0.244 0.255 0.8258 0.0307 -0.5835 265SOL HW2 1145 2.935 0.403 0.216 0.3788 -0.5917 -3.2832 266SOL OW 1146 1.979 0.765 2.195 0.1612 0.3816 1.1497 266SOL HW1 1147 1.992 0.838 2.262 0.5357 0.2588 1.2131 266SOL HW2 1148 1.934 0.687 2.238 1.8382 -0.3298 1.6861 267SOL OW 1149 1.991 0.656 1.502 0.0499 0.2630 0.3950 267SOL HW1 1150 1.987 0.577 1.564 0.3508 -0.7615 -0.8444 267SOL HW2 1151 2.084 0.693 1.503 -0.5900 2.0569 2.6536 268SOL OW 1152 3.203 0.226 0.060 -0.4026 0.2772 -0.0740 268SOL HW1 1153 3.189 0.140 0.011 -1.3731 0.4557 -0.1131 268SOL HW2 1154 3.119 0.253 0.106 0.1418 0.7561 0.6805 269SOL OW 1155 2.292 0.412 2.020 0.3618 0.0340 0.0936 269SOL HW1 1156 2.336 0.486 1.970 0.3929 -1.2486 -1.9044 269SOL HW2 1157 2.199 0.399 1.986 0.5123 -1.1080 0.0686 270SOL OW 1158 2.810 0.885 1.563 -0.6502 0.1824 -0.0467 270SOL HW1 1159 2.764 0.823 1.500 -0.5568 -0.5746 0.6089 270SOL HW2 1160 2.908 0.862 1.566 -0.9235 -0.9269 1.6316 271SOL OW 1161 2.554 0.847 2.063 0.1595 -0.0496 -0.2526 271SOL HW1 1162 2.460 0.854 2.097 0.0232 0.2412 -0.6889 271SOL HW2 1163 2.578 0.929 2.012 1.4337 0.9186 1.7760 272SOL OW 1164 2.405 0.396 0.028 0.0316 -0.5700 -0.5097 272SOL HW1 1165 2.443 0.352 -0.053 0.6650 -1.4173 0.2323 272SOL HW2 1166 2.309 0.369 0.039 0.2949 -1.4322 -0.2972 273SOL OW 1167 2.685 0.388 2.043 0.7916 0.0886 0.7321 273SOL HW1 1168 2.781 0.418 2.049 0.9309 0.3272 -1.7217 273SOL HW2 1169 2.625 0.468 2.049 0.9187 0.3099 -0.6263 274SOL OW 1170 2.863 1.018 0.354 -0.9896 0.0488 0.6317 274SOL HW1 1171 2.816 0.982 0.273 1.0652 0.5815 -0.8894 274SOL HW2 1172 2.935 0.956 0.381 -0.1369 0.9789 0.5687 275SOL OW 1173 3.266 1.223 0.240 0.0053 -0.1821 -0.3354 275SOL HW1 1174 3.342 1.205 0.302 2.0513 0.0084 -2.6577 275SOL HW2 1175 3.182 1.233 0.293 1.7726 1.0140 2.4662 276SOL OW 1176 2.299 1.238 1.841 -0.2711 0.3300 -0.5776 276SOL HW1 1177 2.274 1.167 1.906 0.5933 -0.2915 -0.9047 276SOL HW2 1178 2.367 1.299 1.882 0.9059 -0.5561 -1.1556 277SOL OW 1179 2.163 1.513 2.162 -0.1676 -0.1484 -0.0117 277SOL HW1 1180 2.100 1.468 2.100 -1.0301 -0.1123 0.8172 277SOL HW2 1181 2.112 1.567 2.229 0.7845 0.7615 0.0143 278SOL OW 1182 2.484 1.744 2.216 0.1150 -0.8808 0.5650 278SOL HW1 1183 2.435 1.780 2.136 1.7211 -0.1292 -0.1209 278SOL HW2 1184 2.521 1.819 2.270 1.8040 -1.4327 0.2276 279SOL OW 1185 2.655 1.276 0.147 -0.1742 -0.1069 -0.3632 279SOL HW1 1186 2.593 1.343 0.108 -1.0626 1.5300 3.4361 279SOL HW2 1187 2.603 1.204 0.194 0.6987 0.2856 1.3097 280SOL OW 1188 2.155 0.881 2.422 -0.2889 0.0488 -0.4691 280SOL HW1 1189 2.108 0.832 2.495 -3.0743 -1.7618 -3.2105 280SOL HW2 1190 2.143 0.979 2.435 1.0859 -0.0675 2.4744 281SOL OW 1191 2.027 1.156 2.209 0.5757 -0.6445 -0.0227 281SOL HW1 1192 1.972 1.238 2.220 -1.5829 -2.1490 1.2530 281SOL HW2 1193 2.082 1.141 2.291 4.0635 1.5049 -1.7455 282SOL OW 1194 1.985 0.398 1.650 -0.3397 0.1431 -0.4267 282SOL HW1 1195 2.022 0.362 1.564 -0.6125 0.1666 -0.5553 282SOL HW2 1196 2.061 0.426 1.709 -0.1443 -0.0561 -0.5787 283SOL OW 1197 2.114 0.796 0.196 0.1027 0.1917 0.1303 283SOL HW1 1198 2.177 0.721 0.216 0.8693 0.4410 -1.2296 283SOL HW2 1199 2.151 0.881 0.233 -0.4204 0.0347 1.0490 284SOL OW 1200 3.291 0.096 1.469 -0.2657 0.2983 0.2923 284SOL HW1 1201 3.232 0.061 1.396 -0.0594 0.4408 0.0565 284SOL HW2 1202 3.260 0.187 1.496 -0.8321 -0.0759 0.9397 285SOL OW 1203 2.177 2.188 0.682 -0.1790 -0.0248 0.2849 285SOL HW1 1204 2.092 2.158 0.639 -0.3829 1.7737 -0.6891 285SOL HW2 1205 2.253 2.177 0.617 -0.2531 1.3757 -0.0931 286SOL OW 1206 1.617 1.713 1.239 0.2390 -0.0110 -0.5953 286SOL HW1 1207 1.690 1.653 1.272 -0.6672 -1.1535 -0.6081 286SOL HW2 1208 1.541 1.658 1.206 0.0104 1.1511 -2.0817 287SOL OW 1209 2.034 0.332 1.964 0.0579 0.6504 0.2387 287SOL HW1 1210 2.083 0.247 1.942 0.1976 0.5487 0.9401 287SOL HW2 1211 1.974 0.317 2.042 1.1593 1.5719 1.3046 288SOL OW 1212 2.891 0.897 1.987 -0.2846 -0.2116 -0.7258 288SOL HW1 1213 2.928 0.846 1.909 -0.3135 -0.4390 -0.5924 288SOL HW2 1214 2.917 0.993 1.979 2.3478 -0.7106 0.5287 289SOL OW 1215 2.642 1.796 1.950 -0.2363 0.1594 0.2544 289SOL HW1 1216 2.708 1.870 1.939 0.2790 -0.4798 -1.2063 289SOL HW2 1217 2.550 1.831 1.937 0.1067 0.2399 -2.3946 290SOL OW 1218 1.697 1.557 2.075 -0.4745 -0.1323 -0.2947 290SOL HW1 1219 1.764 1.597 2.012 -0.1822 -1.0528 -0.5774 290SOL HW2 1220 1.653 1.631 2.127 0.1073 0.5517 -0.7448 291SOL OW 1221 1.726 1.467 0.276 0.0384 0.2030 0.2617 291SOL HW1 1222 1.629 1.443 0.270 -0.5167 2.6501 -1.7447 291SOL HW2 1223 1.751 1.478 0.373 -2.8123 3.5497 0.8032 292SOL OW 1224 1.591 1.664 0.064 -0.5758 0.2582 -0.0384 292SOL HW1 1225 1.630 1.573 0.079 0.2745 0.5964 -0.1728 292SOL HW2 1226 1.525 1.660 -0.011 -0.2845 -0.1771 -0.2746 293SOL OW 1227 2.414 2.136 2.067 0.2124 0.0731 -0.0838 293SOL HW1 1228 2.483 2.162 2.136 -0.0317 -0.4650 0.3723 293SOL HW2 1229 2.431 2.043 2.037 -0.5848 -0.2219 0.3638 294SOL OW 1230 2.165 1.175 2.439 -0.0355 0.0088 -0.5275 294SOL HW1 1231 2.119 1.263 2.447 0.5483 0.3887 -1.3336 294SOL HW2 1232 2.258 1.187 2.405 0.3758 -0.8401 0.2190 295SOL OW 1233 2.010 0.652 1.929 0.1944 -0.0589 0.3420 295SOL HW1 1234 2.032 0.554 1.928 0.5861 0.0136 0.9077 295SOL HW2 1235 1.972 0.677 2.018 -1.1486 0.0543 -0.2475 296SOL OW 1236 2.296 0.664 1.398 -0.2365 -0.2293 0.0264 296SOL HW1 1237 2.226 0.652 1.327 0.6388 -0.6980 -0.7677 296SOL HW2 1238 2.355 0.741 1.373 -0.1337 -0.1818 0.4157 297SOL OW 1239 1.563 1.346 1.993 -0.1012 0.4936 0.0267 297SOL HW1 1240 1.609 1.424 2.036 -0.0694 0.5088 -0.0359 297SOL HW2 1241 1.482 1.379 1.944 -0.4045 0.4201 0.4673 298SOL OW 1242 2.733 1.204 1.963 0.3916 -0.5964 -0.2096 298SOL HW1 1243 2.742 1.170 1.869 -0.2175 1.2368 -0.9734 298SOL HW2 1244 2.655 1.160 2.007 0.7645 -1.5725 -0.4794 299SOL OW 1245 2.554 0.534 1.565 0.2732 0.1677 0.1571 299SOL HW1 1246 2.498 0.471 1.620 0.8372 2.0197 3.0860 299SOL HW2 1247 2.496 0.580 1.499 -1.2002 0.2265 1.4272 300SOL OW 1248 2.310 0.552 2.252 -0.1797 0.0310 -0.3840 300SOL HW1 1249 2.267 0.495 2.323 0.2382 0.4578 0.2289 300SOL HW2 1250 2.289 0.515 2.162 1.7069 -2.2895 0.0138 301SOL OW 1251 2.729 1.858 1.669 0.3606 0.4614 0.4570 301SOL HW1 1252 2.731 1.908 1.583 -0.5254 0.3631 0.3746 301SOL HW2 1253 2.823 1.847 1.703 0.6624 1.0969 -0.1403 302SOL OW 1254 2.252 0.495 1.739 0.4074 0.2394 0.1164 302SOL HW1 1255 2.337 0.444 1.755 0.7314 0.4444 -0.8775 302SOL HW2 1256 2.274 0.592 1.723 0.0121 0.2661 -0.2892 303SOL OW 1257 2.415 1.012 1.701 -0.0244 -0.2718 -0.3304 303SOL HW1 1258 2.386 1.087 1.760 1.8544 0.0218 0.3175 303SOL HW2 1259 2.505 1.033 1.663 0.8727 -2.4515 0.4226 304SOL OW 1260 1.938 1.151 0.248 0.2453 0.5818 -0.3407 304SOL HW1 1261 1.956 1.234 0.195 -1.9094 3.2647 2.6857 304SOL HW2 1262 2.015 1.135 0.311 0.1102 1.0992 -0.0349 305SOL OW 1263 2.180 0.084 2.332 0.0110 0.1033 0.4512 305SOL HW1 1264 2.249 0.092 2.260 0.2845 -1.4483 0.5028 305SOL HW2 1265 2.154 0.175 2.364 -1.7411 1.0199 -3.1065 306SOL OW 1266 3.064 0.988 0.096 0.1334 0.5041 -0.2619 306SOL HW1 1267 3.073 0.921 0.170 0.0267 1.3538 0.5337 306SOL HW2 1268 3.154 1.012 0.061 0.2742 0.9797 0.4048 307SOL OW 1269 3.211 0.609 1.972 -0.0528 0.3157 0.3176 307SOL HW1 1270 3.193 0.636 2.067 0.8254 0.5289 0.4294 307SOL HW2 1271 3.190 0.512 1.961 -0.1616 0.2891 0.7291 308SOL OW 1272 2.698 1.027 2.382 -0.1357 -0.0948 0.2857 308SOL HW1 1273 2.750 1.101 2.424 -1.4506 1.8710 -1.3298 308SOL HW2 1274 2.755 0.945 2.377 2.1481 1.3879 0.3049 309SOL OW 1275 1.735 0.280 1.515 0.5133 0.7297 -0.0581 309SOL HW1 1276 1.714 0.352 1.450 -0.2489 0.9530 0.4280 309SOL HW2 1277 1.735 0.318 1.608 -1.1514 -0.1277 0.3308 310SOL OW 1278 2.052 2.113 1.121 0.9984 -0.0502 0.0267 310SOL HW1 1279 2.000 2.175 1.180 2.6304 0.0800 1.3874 310SOL HW2 1280 1.994 2.083 1.046 -0.8752 0.5048 1.1822 311SOL OW 1281 3.386 2.357 1.515 0.0273 0.8307 0.4250 311SOL HW1 1282 3.345 2.447 1.500 0.0357 0.6832 -0.5878 311SOL HW2 1283 3.471 2.368 1.566 -0.2109 1.3496 0.7194 312SOL OW 1284 2.634 2.022 0.383 -0.4662 -0.3420 -0.5618 312SOL HW1 1285 2.713 1.968 0.412 -0.7298 -0.8501 -0.7902 312SOL HW2 1286 2.563 2.016 0.453 0.6287 2.2011 0.9235 313SOL OW 1287 2.361 1.866 0.214 0.2476 -0.0130 -0.5245 313SOL HW1 1288 2.284 1.807 0.189 0.1951 -0.2510 0.1875 313SOL HW2 1289 2.447 1.818 0.195 0.3808 1.3674 -4.2694 314SOL OW 1290 3.363 2.144 0.456 0.8191 0.0686 -0.5092 314SOL HW1 1291 3.460 2.167 0.450 0.6769 0.4310 -1.4920 314SOL HW2 1292 3.308 2.218 0.417 0.0495 0.5268 1.3456 315SOL OW 1293 2.478 1.506 0.093 -0.0367 0.0665 -0.3023 315SOL HW1 1294 2.454 1.512 -0.004 0.3304 -0.9962 -0.4725 315SOL HW2 1295 2.396 1.523 0.148 -0.4513 -0.1984 -0.8181 316SOL OW 1296 3.204 2.032 1.249 0.3732 0.1085 -0.6413 316SOL HW1 1297 3.104 2.024 1.240 0.1185 0.1254 1.5491 316SOL HW2 1298 3.244 1.942 1.260 0.3131 0.2008 0.5323 317SOL OW 1299 3.033 0.036 0.422 -0.2563 -0.7548 0.8544 317SOL HW1 1300 3.005 0.068 0.331 -3.4529 -1.8492 1.3462 317SOL HW2 1301 3.074 0.112 0.473 -0.7377 0.5347 -0.6138 318SOL OW 1302 2.477 2.299 1.031 -0.1633 0.2890 -0.1607 318SOL HW1 1303 2.396 2.335 0.984 -0.0544 1.4181 0.4737 318SOL HW2 1304 2.550 2.284 0.964 0.3191 2.7916 -0.3079 319SOL OW 1305 2.665 2.282 1.938 0.1580 -0.0307 -0.3309 319SOL HW1 1306 2.638 2.252 1.846 0.8264 0.7253 -0.7874 319SOL HW2 1307 2.713 2.370 1.931 2.1478 -0.9923 0.4893 320SOL OW 1308 2.134 2.447 0.718 0.0668 0.2781 0.2698 320SOL HW1 1309 2.051 2.469 0.666 -1.0601 -1.8588 1.0328 320SOL HW2 1310 2.142 2.348 0.727 0.2719 0.4954 3.9535 321SOL OW 1311 3.011 0.441 1.687 -0.1010 0.8456 -0.3024 321SOL HW1 1312 3.046 0.359 1.732 -0.8871 0.4030 -0.4883 321SOL HW2 1313 2.917 0.425 1.657 -0.1049 1.6623 -0.7390 322SOL OW 1314 2.712 1.551 1.117 0.1528 -0.0706 0.0496 322SOL HW1 1315 2.630 1.535 1.172 0.2215 -0.6083 -0.0066 322SOL HW2 1316 2.722 1.479 1.049 0.8842 -0.2265 0.3104 323SOL OW 1317 3.279 1.899 0.220 0.2189 0.3894 0.0922 323SOL HW1 1318 3.353 1.947 0.267 0.6109 -0.1944 0.0706 323SOL HW2 1319 3.292 1.801 0.228 -1.1556 0.2458 1.0554 324SOL OW 1320 2.253 2.120 2.264 -0.6544 -0.0339 -0.1579 324SOL HW1 1321 2.318 2.113 2.189 -0.9156 0.8738 -0.4733 324SOL HW2 1322 2.275 2.199 2.321 -1.7823 0.5796 -0.5609 325SOL OW 1323 2.790 2.012 1.957 0.0989 -0.0391 0.5760 325SOL HW1 1324 2.764 2.105 1.932 0.9694 -0.0889 -0.6068 325SOL HW2 1325 2.862 2.014 2.026 0.8166 0.1796 -0.1810 326SOL OW 1326 2.623 2.046 0.107 0.2202 0.0886 -0.4296 326SOL HW1 1327 2.592 1.989 0.183 -0.7928 0.1420 -0.7820 326SOL HW2 1328 2.717 2.076 0.124 -0.1935 0.6316 1.1048 327SOL OW 1329 3.123 1.102 0.616 -0.1610 -0.3072 0.3682 327SOL HW1 1330 3.096 1.173 0.550 -0.9848 -0.1566 0.8596 327SOL HW2 1331 3.054 1.031 0.619 1.2454 -1.8141 -1.0389 328SOL OW 1332 1.768 2.406 2.463 0.4483 -0.3489 -0.1679 328SOL HW1 1333 1.769 2.307 2.458 2.2560 -0.3175 -1.6152 328SOL HW2 1334 1.825 2.444 2.390 0.2321 1.7425 0.6676 329SOL OW 1335 2.911 1.164 1.324 0.2111 0.0238 -0.0148 329SOL HW1 1336 2.939 1.149 1.419 1.0191 -0.2586 -0.2869 329SOL HW2 1337 2.986 1.206 1.274 -0.2122 0.1739 -0.5330 330SOL OW 1338 2.623 0.030 2.294 -0.2969 0.3572 -0.0346 330SOL HW1 1339 2.572 -0.053 2.315 -0.8512 -0.2512 -3.2181 330SOL HW2 1340 2.639 0.082 2.378 -1.9585 -1.7813 1.7308 331SOL OW 1341 2.052 2.433 0.095 -0.1324 -0.2786 0.0981 331SOL HW1 1342 1.967 2.426 0.042 0.3574 -1.1101 -0.6051 331SOL HW2 1343 2.121 2.373 0.054 2.0956 3.2674 -1.8040 332SOL OW 1344 2.617 2.238 1.671 -0.0606 -0.0271 -0.1016 332SOL HW1 1345 2.680 2.183 1.615 -0.9527 0.4481 -1.6214 332SOL HW2 1346 2.583 2.315 1.618 -1.1681 0.2914 1.0155 333SOL OW 1347 2.773 2.111 1.484 0.1234 0.4661 -0.7571 333SOL HW1 1348 2.870 2.089 1.492 0.0451 0.2991 -0.2782 333SOL HW2 1349 2.725 2.033 1.442 -0.0352 -0.0240 0.2966 334SOL OW 1350 1.885 2.128 1.813 0.7336 0.2244 0.0367 334SOL HW1 1351 1.919 2.220 1.831 1.4605 -0.1160 0.4761 334SOL HW2 1352 1.856 2.121 1.718 -0.1946 1.1621 0.2296 335SOL OW 1353 1.547 2.165 0.227 0.4523 -0.4110 0.0914 335SOL HW1 1354 1.548 2.066 0.216 1.4535 -0.4736 0.6389 335SOL HW2 1355 1.591 2.208 0.148 -0.4499 -0.3636 -0.3973 336SOL OW 1356 2.780 1.808 2.397 0.0505 -0.1226 -0.1041 336SOL HW1 1357 2.692 1.845 2.366 0.6602 0.5900 -1.0168 336SOL HW2 1358 2.809 1.735 2.336 0.2125 -0.2051 0.0696 337SOL OW 1359 2.598 2.037 0.866 0.2388 -0.5224 0.2064 337SOL HW1 1360 2.619 1.979 0.944 0.4731 -0.2632 0.3386 337SOL HW2 1361 2.664 2.021 0.792 -0.1181 -0.9336 -0.0328 338SOL OW 1362 1.993 2.438 1.375 -0.5745 0.1227 0.0148 338SOL HW1 1363 2.026 2.441 1.470 1.9076 0.4584 -0.7801 338SOL HW2 1364 1.972 2.531 1.345 -3.0328 -0.1429 0.7011 339SOL OW 1365 2.192 0.070 0.967 -0.2514 -0.1672 -0.4747 339SOL HW1 1366 2.211 0.002 1.038 -2.8631 -0.1103 0.3737 339SOL HW2 1367 2.142 0.026 0.892 0.9577 0.1641 -1.5280 340SOL OW 1368 2.593 1.772 1.040 -0.2987 0.4480 -0.3325 340SOL HW1 1369 2.523 1.791 1.109 -1.3689 0.9975 -1.5339 340SOL HW2 1370 2.642 1.688 1.064 -0.6603 0.6120 1.0669 341SOL OW 1371 1.778 2.152 0.039 0.1433 0.2280 0.2392 341SOL HW1 1372 1.878 2.149 0.032 0.0644 -2.4020 -0.9627 341SOL HW2 1373 1.745 2.062 0.067 -1.9283 0.9742 0.3071 342SOL OW 1374 2.909 2.272 0.657 -0.1497 -0.2147 0.2860 342SOL HW1 1375 2.893 2.311 0.748 -1.5652 0.6517 -0.3055 342SOL HW2 1376 2.872 2.333 0.587 0.9004 -0.8726 -0.8939 343SOL OW 1377 2.903 2.390 1.482 -0.0805 -0.1784 -0.3342 343SOL HW1 1378 2.919 2.444 1.399 -0.8048 -0.5768 -0.7357 343SOL HW2 1379 2.908 2.293 1.461 -0.7013 -0.2851 0.0038 344SOL OW 1380 2.030 2.094 0.438 -0.6159 -0.6222 -0.3688 344SOL HW1 1381 1.957 2.153 0.404 -1.1678 -1.1930 -0.1893 344SOL HW2 1382 2.111 2.105 0.381 -0.6929 0.3462 -0.3077 345SOL OW 1383 1.866 0.009 0.514 0.4933 0.2604 0.4709 345SOL HW1 1384 1.852 0.095 0.464 0.7558 -0.3340 -0.6590 345SOL HW2 1385 1.865 -0.068 0.450 -0.0144 -0.6223 1.4985 346SOL OW 1386 1.782 2.266 0.708 0.2207 0.0152 -0.0261 346SOL HW1 1387 1.816 2.293 0.798 1.6465 -1.5147 -0.0615 346SOL HW2 1388 1.771 2.348 0.651 -0.8241 1.0150 1.5342 347SOL OW 1389 1.695 1.914 0.149 -0.1520 0.2604 -0.3207 347SOL HW1 1390 1.638 1.835 0.126 -0.6706 -0.1116 1.9370 347SOL HW2 1391 1.767 1.885 0.212 -0.3216 1.5465 0.5174 348SOL OW 1392 2.223 2.197 1.748 -0.0563 0.0933 -0.2594 348SOL HW1 1393 2.293 2.231 1.811 -0.6026 -0.8178 0.8732 348SOL HW2 1394 2.181 2.114 1.786 0.0176 -0.8476 -2.1172 349SOL OW 1395 1.863 2.055 1.548 0.1102 0.1550 0.8686 349SOL HW1 1396 1.957 2.064 1.515 0.6701 1.2364 2.6164 349SOL HW2 1397 1.799 2.064 1.471 1.4181 -1.4443 -0.4816 350SOL OW 1398 2.140 0.123 1.838 0.0996 0.1025 -0.1665 350SOL HW1 1399 2.234 0.092 1.827 0.8076 1.5829 1.2168 350SOL HW2 1400 2.083 0.046 1.867 1.6328 -0.1933 2.4741 351SOL OW 1401 2.825 2.014 0.713 -0.2015 -0.7094 0.5586 351SOL HW1 1402 2.849 2.106 0.682 -0.9089 -0.1662 1.5511 351SOL HW2 1403 2.856 1.947 0.646 0.4440 0.2404 -0.1185 352SOL OW 1404 2.871 1.690 0.133 0.0492 0.5792 0.3987 352SOL HW1 1405 2.964 1.654 0.142 -0.1613 0.0573 0.5217 352SOL HW2 1406 2.858 1.726 0.041 0.2871 0.4079 0.2980 353SOL OW 1407 3.054 2.045 0.277 0.9751 0.7319 0.1257 353SOL HW1 1408 3.139 2.004 0.245 1.6560 3.5669 -2.1697 353SOL HW2 1409 3.065 2.075 0.371 1.0474 -2.4276 1.2344 354SOL OW 1410 2.141 2.117 1.491 -0.6756 -0.9040 -0.6061 354SOL HW1 1411 2.197 2.196 1.466 -3.1433 0.8674 -0.9215 354SOL HW2 1412 2.135 2.110 1.591 -1.9885 0.5559 -0.5459 355SOL OW 1413 1.521 1.443 2.316 0.2422 -0.1532 -0.6861 355SOL HW1 1414 1.425 1.449 2.286 -0.5017 0.8421 1.6619 355SOL HW2 1415 1.554 1.350 2.303 -2.2920 -1.5448 1.7615 356SOL OW 1416 1.705 0.152 0.786 0.3873 -0.2081 0.4085 356SOL HW1 1417 1.658 0.096 0.717 0.4778 -1.1811 1.1173 356SOL HW2 1418 1.664 0.135 0.876 1.3347 -0.1951 0.8524 357SOL OW 1419 1.924 2.471 1.915 0.6659 0.0455 0.5052 357SOL HW1 1420 1.886 2.416 1.990 1.0573 -1.0562 -0.0944 357SOL HW2 1421 1.851 2.497 1.852 0.4707 0.2847 0.8236 358SOL OW 1422 2.718 0.075 1.586 -0.3191 -0.2079 -0.0816 358SOL HW1 1423 2.765 -0.008 1.556 -1.1810 -1.0538 0.8276 358SOL HW2 1424 2.675 0.120 1.508 0.7574 -0.2154 -0.6919 359SOL OW 1425 3.119 1.277 1.193 0.0682 0.0056 -0.4863 359SOL HW1 1426 3.097 1.330 1.110 -0.9121 0.3577 -0.0165 359SOL HW2 1427 3.216 1.253 1.192 -0.0311 -0.4630 -1.9990 360SOL OW 1428 3.317 0.894 1.257 -0.5596 -0.1715 -0.1287 360SOL HW1 1429 3.319 0.974 1.317 -0.1218 -0.5004 0.2983 360SOL HW2 1430 3.267 0.917 1.174 -2.1107 -0.0140 0.8043 361SOL OW 1431 2.680 1.899 1.358 -0.5203 -0.0822 -0.2351 361SOL HW1 1432 2.737 1.828 1.318 -0.0210 0.1622 0.0366 361SOL HW2 1433 2.594 1.906 1.307 1.3339 2.3641 -3.3167 362SOL OW 1434 1.609 2.454 2.005 -0.1357 0.2169 -0.3617 362SOL HW1 1435 1.640 2.512 1.929 1.3350 0.7618 0.6077 362SOL HW2 1436 1.651 2.364 1.997 -1.8281 -0.5490 -1.4424 363SOL OW 1437 2.857 1.708 1.286 -0.1558 -0.3987 -0.5648 363SOL HW1 1438 2.803 1.664 1.214 1.2769 -0.6298 -1.5378 363SOL HW2 1439 2.935 1.650 1.310 0.6762 0.7126 -0.4862 364SOL OW 1440 2.326 2.130 1.203 -0.8498 -0.7264 -0.1937 364SOL HW1 1441 2.385 2.163 1.129 -0.1600 0.9245 1.0362 364SOL HW2 1442 2.253 2.073 1.165 0.1731 -0.8895 -1.9978 365SOL OW 1443 1.900 1.805 2.123 -0.5553 -0.6504 -0.7109 365SOL HW1 1444 1.964 1.872 2.160 -0.0655 -1.4089 -0.1715 365SOL HW2 1445 1.947 1.744 2.059 -0.8297 -0.9455 -0.6380 366SOL OW 1446 2.112 2.399 1.613 -0.0844 0.2377 0.0988 366SOL HW1 1447 2.052 2.440 1.682 -0.8423 -0.2868 -0.2242 366SOL HW2 1448 2.138 2.307 1.642 0.2499 0.3218 0.0611 367SOL OW 1449 3.019 2.062 1.593 -0.5002 -0.2381 -0.5598 367SOL HW1 1450 3.002 1.986 1.656 -0.3151 0.3863 0.2570 367SOL HW2 1451 3.040 2.145 1.646 -0.4952 0.3300 -1.4440 368SOL OW 1452 2.939 2.322 0.184 -0.3019 0.2740 -0.0584 368SOL HW1 1453 2.986 2.234 0.194 -0.5861 0.1203 -0.0709 368SOL HW2 1454 2.841 2.310 0.202 -0.1463 0.8485 1.3685 369SOL OW 1455 2.443 2.445 1.545 -0.2072 0.5126 0.9502 369SOL HW1 1456 2.473 2.447 1.449 0.1904 2.4318 1.0753 369SOL HW2 1457 2.343 2.449 1.549 -0.2841 -0.5718 0.6326 370SOL OW 1458 2.052 0.434 0.739 -0.0475 0.3694 0.4217 370SOL HW1 1459 2.030 0.356 0.798 0.4954 -0.1759 -0.0821 370SOL HW2 1460 2.133 0.481 0.774 -0.8967 1.2844 1.2463 371SOL OW 1461 2.829 2.227 2.359 -0.1669 -0.0618 -0.1800 371SOL HW1 1462 2.820 2.309 2.415 0.0154 -1.8834 2.7582 371SOL HW2 1463 2.846 2.148 2.418 -0.7092 -2.3183 -2.8136 372SOL OW 1464 3.263 2.242 2.331 0.7050 0.2864 -0.0502 372SOL HW1 1465 3.242 2.169 2.396 1.1437 1.3294 1.3056 372SOL HW2 1466 3.265 2.205 2.239 0.4023 -1.3039 0.5569 373SOL OW 1467 3.318 0.164 2.197 0.8154 0.1424 -0.1334 373SOL HW1 1468 3.352 0.102 2.267 0.8843 0.6756 0.3093 373SOL HW2 1469 3.302 0.113 2.112 -0.4556 -0.7579 0.6148 374SOL OW 1470 2.584 1.618 1.584 0.5794 0.1855 -0.0301 374SOL HW1 1471 2.621 1.711 1.588 -1.9799 1.3163 -0.3738 374SOL HW2 1472 2.633 1.559 1.647 2.6920 1.5937 -0.2662 375SOL OW 1473 3.445 2.452 2.290 -0.2979 0.2747 -0.0866 375SOL HW1 1474 3.383 2.374 2.295 -0.2473 0.3096 2.1097 375SOL HW2 1475 3.488 2.466 2.380 1.0834 1.7104 -0.9258 376SOL OW 1476 1.835 2.267 1.238 -0.7034 -0.2706 0.4373 376SOL HW1 1477 1.759 2.219 1.283 -0.4198 -1.1350 0.0121 376SOL HW2 1478 1.888 2.316 1.307 -1.4499 0.0678 0.7824 377SOL OW 1479 2.302 0.231 0.363 0.0852 -0.2720 0.6289 377SOL HW1 1480 2.239 0.156 0.380 -0.1096 -0.0535 0.8824 377SOL HW2 1481 2.310 0.288 0.445 1.4558 -0.9188 0.9811 378SOL OW 1482 3.339 1.437 0.396 0.0566 0.1077 0.1521 378SOL HW1 1483 3.338 1.424 0.495 1.9943 2.4272 0.5779 378SOL HW2 1484 3.245 1.439 0.361 -0.7117 0.4019 2.1318 379SOL OW 1485 2.413 0.058 1.800 0.2397 -0.2137 -0.0069 379SOL HW1 1486 2.392 -0.017 1.863 -0.5483 0.1692 0.1953 379SOL HW2 1487 2.478 0.025 1.731 1.5376 -0.4805 1.2988 380SOL OW 1488 2.726 1.378 2.203 0.9959 -0.0716 1.1290 380SOL HW1 1489 2.732 1.292 2.152 0.5459 -0.2173 1.3168 380SOL HW2 1490 2.631 1.394 2.231 0.6917 1.4444 -0.5600 381SOL OW 1491 2.327 2.379 1.990 -0.0638 0.7666 0.4427 381SOL HW1 1492 2.344 2.451 2.058 0.4424 0.2911 0.8270 381SOL HW2 1493 2.358 2.292 2.026 0.3582 0.5334 -0.4763 382SOL OW 1494 3.228 1.998 2.465 -0.4162 -0.1923 0.1281 382SOL HW1 1495 3.223 1.921 2.401 -0.0002 -0.5636 0.5294 382SOL HW2 1496 3.256 1.964 2.555 1.9543 0.7044 -0.2131 383SOL OW 1497 2.722 0.110 2.055 0.7500 0.1558 0.4031 383SOL HW1 1498 2.694 0.206 2.046 0.4577 0.2357 1.8426 383SOL HW2 1499 2.686 0.073 2.142 0.1306 -1.5122 -0.5133 384SOL OW 1500 3.033 2.365 1.929 -0.5366 0.2547 0.2992 384SOL HW1 1501 2.957 2.414 1.885 -2.4195 -3.3064 -0.8200 384SOL HW2 1502 3.087 2.317 1.860 0.6186 -0.0849 1.3911 385SOL OW 1503 3.292 1.859 1.452 -0.0558 -0.0081 0.1365 385SOL HW1 1504 3.298 1.845 1.551 1.6421 0.2912 0.1086 385SOL HW2 1505 3.242 1.943 1.433 -1.7914 -0.8754 0.6494 386SOL OW 1506 2.009 2.032 0.124 -0.3296 0.0843 0.5887 386SOL HW1 1507 2.100 2.072 0.138 0.4659 -1.3986 -0.0940 386SOL HW2 1508 2.001 1.949 0.180 -1.4051 0.3867 0.9039 387SOL OW 1509 2.490 1.948 1.756 -0.1549 0.1874 0.2184 387SOL HW1 1510 2.581 1.906 1.759 -0.1318 0.1142 -0.9825 387SOL HW2 1511 2.498 2.046 1.740 -0.2892 -0.0380 -1.4334 388SOL OW 1512 1.602 1.174 2.228 0.1103 -0.0808 -0.0755 388SOL HW1 1513 1.572 1.205 2.138 1.1935 0.8826 -0.1313 388SOL HW2 1514 1.604 1.074 2.230 0.6761 -0.1208 -1.3431 389SOL OW 1515 2.313 2.335 2.417 0.5298 0.0773 -0.3403 389SOL HW1 1516 2.285 2.430 2.407 1.1449 0.2970 -0.0220 389SOL HW2 1517 2.395 2.330 2.474 0.5137 -0.6427 -0.3665 390SOL OW 1518 2.824 1.632 2.111 -0.0676 -0.3689 0.4101 390SOL HW1 1519 2.783 1.542 2.124 -0.2617 -0.3772 -0.2162 390SOL HW2 1520 2.757 1.693 2.069 0.6047 -0.4468 -0.8340 391SOL OW 1521 1.571 1.772 1.726 0.7660 -0.4729 0.0882 391SOL HW1 1522 1.632 1.696 1.704 1.0018 -0.4647 0.6884 391SOL HW2 1523 1.619 1.836 1.787 1.0983 0.9120 -1.5450 392SOL OW 1524 2.944 0.192 2.325 -0.0023 -0.2090 0.3370 392SOL HW1 1525 2.897 0.155 2.244 -1.1793 -0.1670 0.9879 392SOL HW2 1526 2.986 0.117 2.376 -1.1167 -0.5012 0.8490 393SOL OW 1527 1.751 1.904 1.908 0.1800 -0.3402 -0.2180 393SOL HW1 1528 1.785 1.989 1.868 -1.1518 0.7316 0.8042 393SOL HW2 1529 1.812 1.876 1.982 0.2137 0.1596 -0.0512 394SOL OW 1530 3.409 1.197 2.305 0.0193 0.7537 -0.2638 394SOL HW1 1531 3.502 1.226 2.284 0.1396 1.0287 0.6289 394SOL HW2 1532 3.344 1.259 2.262 0.1952 -0.4663 -2.4218 395SOL OW 1533 2.368 1.877 1.985 -0.0475 0.3526 0.1666 395SOL HW1 1534 2.391 1.910 1.893 0.2346 1.7860 0.7165 395SOL HW2 1535 2.271 1.896 2.004 0.0439 0.6146 0.3797 396SOL OW 1536 1.895 0.209 0.332 0.4411 0.1122 0.2061 396SOL HW1 1537 1.856 0.196 0.241 2.5741 -0.1862 -0.7306 396SOL HW2 1538 1.892 0.307 0.356 -2.0673 -0.0474 0.8074 397SOL OW 1539 1.938 1.820 0.269 -0.0909 0.0035 -0.0133 397SOL HW1 1540 1.883 1.816 0.353 -0.2398 0.7967 -0.0652 397SOL HW2 1541 1.939 1.730 0.226 -2.9827 0.3550 -1.0397 398SOL OW 1542 2.550 1.953 2.363 0.3625 -0.1679 0.3758 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0.109 0.033 -0.4395 1.5031 -3.8360 4.58900 2.50000 2.50000 regressiontests-2026.2/complex/dec+water/grompp.mdp000066400000000000000000000252751510733302300224060ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: rossen (1077) ; On host: tcbs21 ; At date: Sun Feb 23 08:47:03 2014 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = -I../top ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0.0 dt = 0.002 nsteps = 10 ; For exact run continuation or redoing part of a run init_step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 1 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld-seed = 1993 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 0.001 emstep = 0.1 ; Max number of iterations in relax-shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 1000 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 20 nstvout = 20 nstfout = 20 ; Output frequency for energies to log file and energy file nstlog = 0 nstcalcenergy = 1 nstenergy = 1 ; Output frequency and precision for .xtc file nstxout-compressed = 0 compressed-x-precision = 1000 ; This selects the subset of atoms for the compressed ; trajectory file. You can select multiple groups. By ; default, all atoms will be written. compressed-x-grps = ; Selection of energy groups energygrps = C10 SOL ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups) cutoff-scheme = Verlet ; nblist update frequency nstlist = 5 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-tolerance = 0.005 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 1 ; long-range cut-off for switched potentials rlistlong = -1 nstcalclr = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = Cut-off coulomb-modifier = Potential-shift-Verlet rcoulomb-switch = 0 rcoulomb = 1 ; Relative dielectric constant for the medium and the reaction field epsilon_r = 1.0 epsilon_rf = 1 ; Method for doing Van der Waals vdw-type = Cut-off vdw-modifier = Potential-shift-Verlet ; cut-off lengths rvdw-switch = 0 rvdw = 1 ; Apply long range dispersion corrections for Energy and Pressure DispCorr = No ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Separate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 10 fourier_ny = 10 fourier_nz = 10 ; EWALD/PME/PPPM parameters pme_order = 4 ewald_rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald_geometry = 3d epsilon_surface = 0 optimize_fft = no ; IMPLICIT SOLVENT ALGORITHM implicit_solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb_algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 0 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 0 ; Dielectric coefficient of the implicit solvent gb-epsilon-solvent = 80 ; Salt concentration in M for Generalized Born models gb_saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa-surface-tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling tcoupl = Berendsen nsttcouple = 5 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc-grps = C10 SOL ; Time constant (ps) and reference temperature (K) tau_t = 0.1 0.1 ref_t = 300 300 ; pressure coupling Pcoupl = No Pcoupltype = Isotropic nstpcouple = 5 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 1 compressibility = ref_p = 1.0 1.0 1.0 ; Scaling of reference coordinates, No, All or COM refcoord-scaling = No ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = ; Number of time points to use for specifying annealing in each group annealing-npoints = ; List of times at the annealing points for each group annealing-time = ; Temp. at each annealing point, for each group. annealing-temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen_vel = no gen_temp = 300.0 gen_seed = 173529 ; OPTIONS FOR BONDS constraints = all-bonds ; Type of constraint algorithm constraint-algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = yes ; Relative tolerance of shake shake-tol = 1e-04 ; Highest order in the expansion of the constraint coupling matrix lincs-order = 4 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 1 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp-excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype = wall-density = wall-ewald-zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant-force pull = no ; ENFORCED ROTATION ; Enforced rotation: No or Yes rotation = no ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Equal ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre_fc = 1000 disre_tau = 1.25 ; Output frequency for pair distances to energy file nstdisreout = 100 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 0 ; Free energy variables free-energy = no couple-moltype = couple-lambda0 = vdw-q couple-lambda1 = vdw-q couple-intramol = no init-lambda = 0 init-lambda-state = 0 delta-lambda = 0 nstdhdl = 100 fep-lambdas = mass-lambdas = coul-lambdas = vdw-lambdas = bonded-lambdas = restraint-lambdas = temperature-lambdas = calc-lambda-neighbors = 1 init-lambda-weights = dhdl-print-energy = no sc-alpha = 0 sc-power = 0 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; simulated tempering variables simulated-tempering = no simulated-tempering-scaling = geometric sim-temp-low = 300 sim-temp-high = 300 ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = E-xt = E-y = E-yt = E-z = E-zt = ; Ion/water position swapping for computational electrophysiology setups ; Swap positions along direction: no, X, Y, Z swapcoords = no ; AdResS parameters adress = no ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 regressiontests-2026.2/complex/dec+water/no-nb-gpu-support000066400000000000000000000000001510733302300236120ustar00rootroot00000000000000regressiontests-2026.2/complex/dec+water/reference_d.edr000066400000000000000000000123441510733302300233260ustar00rootroot00000000000000&(AnglekJ/molRyckaert-Bell.kJ/molLJ (SR)kJ/mol Coulomb (SR)kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmCoul-SR:C10-C10kJ/mol LJ-SR:C10-C10kJ/molCoul-SR:C10-SOLkJ/mol LJ-SR:C10-SOLkJ/molCoul-SR:SOL-SOLkJ/mol LJ-SR:SOL-SOLkJ/molT-C10KT-SOLKLamb-C10Lamb-SOL_ R?`bM(@} jraj@xR|R`{@­Л42-S p@ CΆCΆ@r]"z@ٯZ>*5@(y@/LӮI@$MuSI@L&,xjY@$Mu jYf@#@97x;@R%.&z>.@R%.&@Y`N;@zک=@zک\@:^7@o9{Q p]$`­Л4@Ĥ.@r +@r4qQ??_ R?`bM?`bM(@| ӟ@=\AofY T@̗EO[D0@s;.]x@[ >F@m$Yat%V@yD{9at%@skEdTbP@yD{bP@I[P@Oas3@ xg`PL-@e1+'~@8G\xg`PN@8G@i,#@r*Gżזpcb3/?fY@Hս@rc=u@s Baś?3L?h'_ R?pbM?`bM(@|pQP@0+W_z@$> @쭲=aGpːEТr@sD @CH>@@Sԗ:ZX@zpҽ!ZX*@9}h@zpҷhf@ҍ?@tź@p5$zcȒ,0@p5|WKZ@FzcȒ,@@hkUVy[dƧ;ٿphK$@y%@r9@sd[1;??_ R?xtj~?`bM(@|M@]GP1VT:%E @&|~EGg+EP\(@s g@j 0#>Ej@E:L~@ycBSL@䘵<\@ycB9@z9@v8y@DgrLyj@Dgs4@sNdyw|@sN`wo[ێ4Ǟpkr)T:@Nn@s<q@sS??_ R?bM?`bM(@|I(7@7?gD6@ rҾ @S}}H}O_&FÁaT#@s/@tJ{6>>kYzcu>@x@dFK.Yx@Ѹ&HM@A$@dFK.RHM@Bh@/+.X@)@xfGa @xfHf1@S-a @S-Ցwp>F'AȞPIpnܳ%} rҾ@z3@snK+'@t &m*??_ R?zG{?`bM(@|`hP@Ѕ;Q*oZ` D@q@@Gy!,hER]@sG@X{^q>?;uoA[3]XjS:NG#?ja@ >~:NG#4 ~|@~m@ujٝ@&Rcu@P>@&RfG @- @P>@- @ptil.ɡ#ZzpqD oZ`@@r[(@t@["n٫??_ R?tj~?`bM(@|;X@D ol@+B(S)x&u3@xGN)jX?dJ(@spCW@[> >Et~TqU0@pζ+ժ@@b nKԜ@pζ-" nKԙ@eCd0@s2o@*!tG6q@*!tL{ܒ@q@@rUq< LRcʣpDopr&(S)x@5@rC5b@tRFPW?4E??b"_ R?1&y?`bM(@|`m@2@Cw3J1%Qyq2@|6;4RؿhDZ>@soS3A@vt>) tğSqn@z_>'ASqn@<@D@֌`Ff@z_>@֌`F@~4X@j]wֺ@— ~t]@—m@EL!M_~t]!M@q8K5SKˢ=Qps3J1%Q@* O2c@rb.m@t`y/J??_ R?bM?`bM(@}]Űy@k@P /@ s<@~:ζSDY)/@s)@hX>D{*~R8vΒ @pN*xavΒ @Gw=d=Pj@pN*xd=P @m=ďP{⡭@KVDG?{⡮6@|.㒀VIw@KVDH{VQ@rP7uP @(9&I@Z8/Tp@Z8@VaM,&MTr1M,&My@fl8WV͇psPm_SMv9@g!@rdM^@t[|??_ R?zG{ ?`bM(@}&-@qiI@Zp \2_8^@bL SSfIvDm@tC x@Y-Q9>w?i-;@5-;@zk]@b;JZ@5v@b;JN@rt@ܮ*@~Q.5G[@~Pe@r+WskF.5GWpkF3@!ɟ;fG)prG_\2_@MK@rx@t }??regressiontests-2026.2/complex/dec+water/reference_d.log000066400000000000000000000515061510733302300233400ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2023-dev-20220615-b6691e587c (double precision) (-: Copyright 1991-2023 The GROMACS Authors. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. Current GROMACS contributors: Mark Abraham Andrey Alekseenko Cathrine Bergh Christian Blau Eliane Briand Kevin Boyd Oliver Fleetwood Stefan Fleischmann Vytas Gapsys Gaurav Garg Gilles Gouaillardet Alan Gray Victor Holanda M. Eric Irrgang Joe Jordan Christoph Junghans Prashanth Kanduri Sebastian Kehl Sebastian Keller Carsten Kutzner Magnus Lundborg Pascal Merz Dmitry Morozov Szilard Pall Roland Schulz Michael Shirts David van der Spoel Alessandra Villa Sebastian Wingbermuehle Artem Zhmurov Previous GROMACS contributors: Emile Apol Rossen Apostolov James Barnett Herman J.C. Berendsen Par Bjelkmar Viacheslav Bolnykh Aldert van Buuren Carlo Camilloni Rudi van Drunen Anton Feenstra Gerrit Groenhof Bert de Groot Anca Hamuraru Vincent Hindriksen Aleksei Iupinov Dimitrios Karkoulis Peter Kasson Jiri Kraus Per Larsson Justin A. Lemkul Viveca Lindahl Erik Marklund Pieter Meulenhoff Vedran Miletic Teemu Murtola Sander Pronk Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Coordinated by the GROMACS project leaders: Paul Bauer, Berk Hess, and Erik Lindahl GROMACS: gmx mdrun, version 2023-dev-20220615-b6691e587c (double precision) Executable: /home/hess/gmx_main/build/reference/bin/gmx_d Data prefix: /home/hess/gmx_main (source tree) Working dir: /data/hess/regressiontests/complex/dec+water Process ID: 13903 Command line: gmx_d mdrun -deffnm reference_d GROMACS version: 2023-dev-20220615-b6691e587c GIT SHA1 hash: b6691e587c6496ab836a0b66649ece915e368a9c Precision: double Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/cc GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/c++ GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 processing units Hardware detected on host tcbl10.scilifelab.se: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz Family: 6 Model: 63 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Packages, cores, and logical processors: [indices refer to OS logical processors] Package 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] CPU limit set by OS: -1 Recommended max number of threads: 12 Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Multiple energy groups is not implemented for GPUs, falling back to the CPU. For better performance, run on the GPU without energy groups and then do gmx mdrun -rerun option on the trajectory with an energy group .tpr file. Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 10 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 1 bd-fric = 0 ld-seed = 1993 emtol = 0.001 emstep = 0.1 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 0 nstcalcenergy = 1 nstenergy = 1 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 5 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1.038 coulombtype = Cut-off coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1 epsilon-r = 1 epsilon-rf = 1 vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 10 fourier-ny = 10 fourier-nz = 10 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = Berendsen nsttcouple = 5 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = 5 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = true shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Equal disre-mixed = false dr-fc = 1000 dr-tau = 1.25 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 0 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 1049.07 2331.93 ref-t: 300 300 tau-t: 0.1 0.1 annealing: No No annealing-npoints: 0 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 0 energygrp-flags[ 1]: 0 0 Changing nstlist from 5 to 20, rlist from 1.038 to 1.21 When checking whether update groups are usable: Domain decomposition is not active, so there is no need for update groups At least one moleculetype does not conform to the requirements for using update groups NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical cpu stride of 2 System total charge: 0.000 Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Coulomb -1e+00 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on common platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 20 steps, buffer 0.210 nm, rlist 1.210 nm inner list: updated every 4 steps, buffer 0.027 nm, rlist 1.027 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 20 steps, buffer 0.258 nm, rlist 1.258 nm inner list: updated every 4 steps, buffer 0.035 nm, rlist 1.035 nm Using Geometric Lennard-Jones combination rule Removing pbc first time Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 450 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak Molecular dynamics with coupling to an external bath J. Chem. Phys. 81 (1984) pp. 3684-3690 -------- -------- --- Thank You --- -------- -------- There are: 1667 Atoms Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 4.68e-07 Initial temperature: 300.09 K Started mdrun on rank 0 Thu Jun 16 10:06:49 2022 Step Time 0 0.00000 Energies (kJ/mol) Angle Ryckaert-Bell. LJ (SR) Coulomb (SR) Potential 4.64814e+02 6.87085e+02 -1.33967e+02 -1.81867e+04 -1.71688e+04 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 4.23457e+03 -1.29342e+04 -1.29342e+04 3.01273e+02 8.91211e+02 Constr. rmsd 4.81751e-07 Step Time 10 0.02000 Writing checkpoint, step 10 at Thu Jun 16 10:06:50 2022 Energies (kJ/mol) Angle Ryckaert-Bell. LJ (SR) Coulomb (SR) Potential 4.74100e+02 6.95305e+02 1.06494e+02 -1.88008e+04 -1.75249e+04 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 4.55738e+03 -1.29675e+04 -1.29380e+04 3.24240e+02 1.68629e+03 Constr. rmsd 4.55211e-07 Energy conservation over simulation part #1 of length 0.02 ps, time 0 to 0.02 ps Conserved energy drift: -1.12e-01 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 11 steps using 11 frames Energies (kJ/mol) Angle Ryckaert-Bell. LJ (SR) Coulomb (SR) Potential 4.60515e+02 6.92178e+02 -1.37440e+01 -1.85148e+04 -1.73759e+04 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 4.42403e+03 -1.29518e+04 -1.29368e+04 3.14752e+02 8.75108e+02 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) -3.21790e+02 -7.21162e+02 4.44267e+02 -7.21162e+02 1.43163e+03 -3.74780e+02 4.44267e+02 -3.74780e+02 1.04693e+03 Pressure (bar) 2.04589e+03 9.18571e+02 -4.83543e+02 9.18571e+02 -6.89914e-01 4.16038e+02 -4.83543e+02 4.16038e+02 5.80122e+02 Epot (kJ/mol) Coul-SR LJ-SR C10-C10 0.00000e+00 -2.78882e+03 C10-SOL 0.00000e+00 -2.62844e+02 SOL-SOL -1.85148e+04 3.03791e+03 T-C10 T-SOL 3.02204e+02 3.20397e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.478146 4.303 1.1 NxN RF Elec. + LJ [V&F] 3.642584 196.700 49.5 NxN LJ [V&F] 1.600544 68.823 17.3 NxN RF Electrostatics [V&F] 3.387560 121.952 30.7 Shift-X 0.001667 0.010 0.0 Angles 0.004400 0.739 0.2 RB-Dihedrals 0.003850 0.951 0.2 Virial 0.018832 0.339 0.1 Stop-CM 0.020004 0.200 0.1 Calc-Ekin 0.020004 0.540 0.1 Lincs 0.005850 0.351 0.1 Lincs-Mat 0.062400 0.250 0.1 Constraint-V 0.024804 0.223 0.1 Constraint-Vir 0.017787 0.427 0.1 Settle 0.005057 1.871 0.5 ----------------------------------------------------------------------------- Total 397.679 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 1 0.027 0.090 4.0 Force 1 1 11 0.424 1.399 62.0 NB X/F buffer ops. 1 1 21 0.001 0.002 0.1 Write traj. 1 1 2 0.205 0.676 30.0 Update 1 1 11 0.002 0.006 0.3 Constraints 1 1 13 0.017 0.056 2.5 Rest 0.008 0.027 1.2 ----------------------------------------------------------------------------- Total 0.684 2.256 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.683 0.684 99.9 (ns/day) (hour/ns) Performance: 2.780 8.632 Finished mdrun on rank 0 Thu Jun 16 10:06:50 2022 regressiontests-2026.2/complex/dec+water/reference_d.tpr000066400000000000000000002563201510733302300233650ustar00rootroot00000000000000%$VERSION 2023-dev-20220615-b6691e587crelease\T@["`B@@C10C1CH3C2CH2C3C4C5C6C7C8C9SOLOWHW1HHW2Olie op de GolvenSystemOtherWater non-Waterrest%%%%%%%%%%%%%%%% >@@(??-ש>kQ ?gkHE->ߋ]%?s:Ө>f,sX?gkHE->ߋ]%?͉?P?szXٛ>:`]l?s:Ө>f,sX?szXٛ>:`]l?ept!>O@[@| =p@[@| =p@"t@(O;dZ*=p =zC\@:=p =?~Q?Õ$/?Õ$/?? @.R@.R@, @, @, @, @, @, @, @, @, @, @, @, @, @, @, @, @.R@.R   #   : $+16:    @/[W>=p =@/[W>=p =? ěT?=p =? ěT?=p =? ěT?=p =? ěT?=p =       2  ?7KƧ@hr Ĝ?S?r ě@=p =?tj~?bM@tj?zG?1&x@ěS?tj~?9XbM@nO?p =q?;dZ@/w?lC?9XbN@S?=p =?/v@^5?|?&x?M@ffffff?vȴ9X?zG@9XbM?zG{?畁$/?+ I^?lC?~"?߮zG?|hr?(\)?j~"?+ ? =p ? =p?x?nO;?&x?M??`A7K?Vu?Q?^5?|?S?l?n?lC?bM? =p ?E?m?;dZ?1&?/v?"`A?E?Ѻ^5?|?\(?x?tj~?šo?vȴ9?zG??-?zG?=p =?Z1'?o?̬1&y?tj~?~"?dZ1?Z1'?j~#?bM?~"?ȴ9Xb?tj?tj?hr!?Q?nO;?٩lD?lC?=p =?p =q?д9XbN? 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Ldq*@At@3t]v7Gm@u7öG_Ȏkq8V@l)$\"e=@p PѪ;m@@o".3yjp)m@uuQW@ztfx@U_ I/@q+.k<Ї@JҨZx2@{`dٙ@tmCŪ m@a 㥕Q)@r5 n?/@y]<@n@cT@uh%:x@oIqCregressiontests-2026.2/complex/dec+water/reference_d.warn000066400000000000000000000003551510733302300235220ustar00rootroot00000000000000WARNING 1 [file grompp.mdp]: The Berendsen thermostat does not generate the correct kinetic energy distribution, and should not be used for new production simulations (in our opinion). We would recommend the V-rescale thermostat. regressiontests-2026.2/complex/dec+water/reference_s.edr000066400000000000000000000067301510733302300233470ustar00rootroot00000000000000&(AnglekJ/molRyckaert-Bell.kJ/molLJ (SR)kJ/mol Coulomb (SR)kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmCoul-SR:C10-C10kJ/mol LJ-SR:C10-C10kJ/molCoul-SR:C10-SOLkJ/mol LJ-SR:C10-SOLkJ/molCoul-SR:SOL-SOLkJ/mol LJ-SR:SOL-SOLkJ/molT-C10KT-SOLKLamb-C10Lamb-SOLЕR?`bM(ChED+n@ƎƆ!ETJ^J^CD^5tA} D } ND.tD D%DɵD D BJD D[DokCz.' ÂƎE6%YCoCq??ЕR?`bM?`bM(C刿D,OƎ~Ɔ+EJ/J" C!D3Y5PCm@*4C7*rDs4@PC=@DZ^DuDefDe* Dd*}Dd(FD37C".-ÃƎ~E7nCCb??ЕR?pbM?`bM(CD,a¸Ə0ƆEenJD)D5!D5!PCCĶ,.5#Ã@Ə0E8)CC"??ЕR?xtj~?`bM(Cm;D,‡ƏƇlE5JJ>J0C0fCU!5B,8ZElCycZIDjh ǖCsb 0DD˛Dns,DD$l8D$~ý`$ .=Ã_OƏE:pC C 1??ЕR?bM?`bM(CID,#ƐhLƇ3EJDpJ6CȣCGy5B@UqC'UE C'T HD7E R2DGDM[D"#hD"ÿm'L.DÃvƐhLE<#CyCa,??ЕR?zG{?`bM(CD->WHƐۺƈEJ<3J.eCׯD""502;z ;zE_"* X@.DEuLDgB)ODgT:D bBQD eC@ijc.LÃƐۺE=C̙C??ЕR?tj~?`bM(CzD-rA_ƑBƈ)@E’Jq7IC D/]5@OC8ODr4C:pD#(E 1D:Ï׿D:*hDÏڵD!CΛĿ-.UAÃƑBE?C\,C?P?~ЕR?1&y?`bM(CsgD-BƑƈDVETJJ!\C<2D55,@ C ]DTC#gDtEDD-{gD-B-a 0G )D-TIJJ.\à ƑEAPC%C??ЕR?bM?`bM(C5D-`BWƒ ƈoJEkJ^J"8CDց5*`ô3Cô;RDKCE D=|0E iC~fC.CB'}BDr`G.dà EBSCSCV??ЕR?nO< ?`bM(CMD-BƒnrƈEmJJ"CD35=0 * ߆HDAߎC@rDA@u0`C=E D@dDD}d}>D_ .lRÃnrEDDCC??ЕR?zG{ ?`bM(C hD-ӌB`ƒƈ;EjJ J(CiDQ5qfHDwf C C,DwCC%ED5đlDD^yđm5^D .sÃEEFCdC??regressiontests-2026.2/complex/dec+water/reference_s.log000066400000000000000000000514441510733302300233600ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2023-dev-20220615-b6691e587c (-: Copyright 1991-2023 The GROMACS Authors. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. Current GROMACS contributors: Mark Abraham Andrey Alekseenko Cathrine Bergh Christian Blau Eliane Briand Kevin Boyd Oliver Fleetwood Stefan Fleischmann Vytas Gapsys Gaurav Garg Gilles Gouaillardet Alan Gray Victor Holanda M. Eric Irrgang Joe Jordan Christoph Junghans Prashanth Kanduri Sebastian Kehl Sebastian Keller Carsten Kutzner Magnus Lundborg Pascal Merz Dmitry Morozov Szilard Pall Roland Schulz Michael Shirts David van der Spoel Alessandra Villa Sebastian Wingbermuehle Artem Zhmurov Previous GROMACS contributors: Emile Apol Rossen Apostolov James Barnett Herman J.C. Berendsen Par Bjelkmar Viacheslav Bolnykh Aldert van Buuren Carlo Camilloni Rudi van Drunen Anton Feenstra Gerrit Groenhof Bert de Groot Anca Hamuraru Vincent Hindriksen Aleksei Iupinov Dimitrios Karkoulis Peter Kasson Jiri Kraus Per Larsson Justin A. Lemkul Viveca Lindahl Erik Marklund Pieter Meulenhoff Vedran Miletic Teemu Murtola Sander Pronk Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Coordinated by the GROMACS project leaders: Paul Bauer, Berk Hess, and Erik Lindahl GROMACS: gmx mdrun, version 2023-dev-20220615-b6691e587c Executable: /home/hess/gmx_main/build/reference/bin/gmx Data prefix: /home/hess/gmx_main (source tree) Working dir: /data/hess/regressiontests/complex/dec+water Process ID: 23277 Command line: gmx mdrun -deffnm reference_s GROMACS version: 2023-dev-20220615-b6691e587c GIT SHA1 hash: b6691e587c6496ab836a0b66649ece915e368a9c Precision: mixed Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/cc GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/c++ GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 processing units Hardware detected on host tcbl10.scilifelab.se: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz Family: 6 Model: 63 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Packages, cores, and logical processors: [indices refer to OS logical processors] Package 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] CPU limit set by OS: -1 Recommended max number of threads: 12 Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Multiple energy groups is not implemented for GPUs, falling back to the CPU. For better performance, run on the GPU without energy groups and then do gmx mdrun -rerun option on the trajectory with an energy group .tpr file. Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 10 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 1 bd-fric = 0 ld-seed = 1993 emtol = 0.001 emstep = 0.1 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 0 nstcalcenergy = 1 nstenergy = 1 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 5 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1.038 coulombtype = Cut-off coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1 epsilon-r = 1 epsilon-rf = 1 vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 10 fourier-ny = 10 fourier-nz = 10 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = Berendsen nsttcouple = 5 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = 5 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = true shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Equal disre-mixed = false dr-fc = 1000 dr-tau = 1.25 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 0 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 1049.07 2331.93 ref-t: 300 300 tau-t: 0.1 0.1 annealing: No No annealing-npoints: 0 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 0 energygrp-flags[ 1]: 0 0 Changing nstlist from 5 to 20, rlist from 1.038 to 1.21 When checking whether update groups are usable: Domain decomposition is not active, so there is no need for update groups At least one moleculetype does not conform to the requirements for using update groups NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical cpu stride of 2 System total charge: 0.000 Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Coulomb -1e+00 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on common platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 20 steps, buffer 0.210 nm, rlist 1.210 nm inner list: updated every 4 steps, buffer 0.027 nm, rlist 1.027 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 20 steps, buffer 0.258 nm, rlist 1.258 nm inner list: updated every 4 steps, buffer 0.035 nm, rlist 1.035 nm Using Geometric Lennard-Jones combination rule Removing pbc first time Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 450 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak Molecular dynamics with coupling to an external bath J. Chem. Phys. 81 (1984) pp. 3684-3690 -------- -------- --- Thank You --- -------- -------- There are: 1667 Atoms Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 9.08e-07 Initial temperature: 300.09 K Started mdrun on rank 0 Wed Jun 15 12:09:57 2022 Step Time 0 0.00000 Energies (kJ/mol) Angle Ryckaert-Bell. LJ (SR) Coulomb (SR) Potential 4.64815e+02 6.87085e+02 -1.33954e+02 -1.81869e+04 -1.71689e+04 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 4.23457e+03 -1.29343e+04 -1.29343e+04 3.01273e+02 8.90995e+02 Constr. rmsd 1.22985e-06 Step Time 10 0.02000 Writing checkpoint, step 10 at Wed Jun 15 12:09:57 2022 Energies (kJ/mol) Angle Ryckaert-Bell. LJ (SR) Coulomb (SR) Potential 4.74105e+02 6.95305e+02 1.06505e+02 -1.88010e+04 -1.75251e+04 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 4.55735e+03 -1.29678e+04 -1.29382e+04 3.24238e+02 1.68713e+03 Constr. rmsd 1.05750e-06 Energy conservation over simulation part #1 of length 0.02 ps, time 0 to 0.02 ps Conserved energy drift: -1.16e-01 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 11 steps using 11 frames Energies (kJ/mol) Angle Ryckaert-Bell. LJ (SR) Coulomb (SR) Potential 4.60517e+02 6.92179e+02 -1.37381e+01 -1.85150e+04 -1.73760e+04 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 4.42404e+03 -1.29520e+04 -1.29370e+04 3.14753e+02 8.74752e+02 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) -3.21239e+02 -7.21832e+02 4.43828e+02 -7.21869e+02 1.43220e+03 -3.73915e+02 4.43833e+02 -3.73897e+02 1.04674e+03 Pressure (bar) 2.04527e+03 9.19340e+02 -4.83034e+02 9.19383e+02 -1.34718e+00 4.15046e+02 -4.83039e+02 4.15025e+02 5.80333e+02 Epot (kJ/mol) Coul-SR LJ-SR C10-C10 0.00000e+00 -2.78882e+03 C10-SOL 0.00000e+00 -2.62844e+02 SOL-SOL -1.85150e+04 3.03792e+03 T-C10 T-SOL 3.02205e+02 3.20398e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.478146 4.303 1.1 NxN RF Elec. + LJ [V&F] 3.642584 196.700 49.5 NxN LJ [V&F] 1.600544 68.823 17.3 NxN RF Electrostatics [V&F] 3.387560 121.952 30.7 Shift-X 0.001667 0.010 0.0 Angles 0.004400 0.739 0.2 RB-Dihedrals 0.003850 0.951 0.2 Virial 0.018832 0.339 0.1 Stop-CM 0.020004 0.200 0.1 Calc-Ekin 0.020004 0.540 0.1 Lincs 0.005850 0.351 0.1 Lincs-Mat 0.062400 0.250 0.1 Constraint-V 0.024804 0.223 0.1 Constraint-Vir 0.017787 0.427 0.1 Settle 0.005057 1.871 0.5 ----------------------------------------------------------------------------- Total 397.679 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 1 0.025 0.082 3.9 Force 1 1 11 0.411 1.357 64.9 NB X/F buffer ops. 1 1 21 0.001 0.002 0.1 Write traj. 1 1 2 0.171 0.563 26.9 Update 1 1 11 0.002 0.006 0.3 Constraints 1 1 13 0.017 0.055 2.6 Rest 0.008 0.027 1.3 ----------------------------------------------------------------------------- Total 0.634 2.093 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.634 0.634 99.9 (ns/day) (hour/ns) Performance: 2.997 8.007 Finished mdrun on rank 0 Wed Jun 15 12:09:57 2022 regressiontests-2026.2/complex/dec+water/reference_s.tpr000066400000000000000000001363341510733302300234060ustar00rootroot00000000000000%$VERSION 2023-dev-20220615-b6691e587creleased@@ @ C10C1CH3C2CH2C3C4C5C6C7C8C9SOLOWHW1HHW2Olie op de GolvenSystemOtherWater non-Waterrest%%%%%%%%%%%%%%%% >@@(?<n7\<;\7^;7 7R<;\7^< 82;7!;7 7R;7!;+60PBCBCAv`AB~QC A>>=>'8 Ap\Ap\A`nA`nA`nA`nA`nA`nA`nA`nA`nA`nA`nA`nA`nA`nA`nA`nAp\Ap\   #   : $+16:    AQAQ?%>?%>?%>?%>       2  >^@C?:>Õ@!?;>o@( ?p?A@.$??@0u>?@6y>;d?%@7>?Ix@:>7L?Rn@;33=F?=p@A=# ?<>X?[dZ?S>p?;m?aG?#S?6ȴ?xQ?%?K?t?I7L?n??K >r??m>?P?nV>dZ??Q>Ƨ??#>`>ix=?>>.{?K>ۥ>-V?>>??}?p>Q??-V>e`B??S>["??eT>@??E>0 ?Ĝ?l=u?t>O>;d?? >?bN?>X??BM>V??}?S>~??z>?hs?b??"?C? 1?5??A>?ff?F>ɺ^?K?A>zH@l?K>7L@?fff@7L?Rn>@ ?vE>_;d@ ?>@V?#>}@1'?>@X?>@Z?>l@ ?}>$/?F$?{>n?$?>ě?)?n>?9>޸R?`?AG>Ձ?+?Rn>;?<(?X>~??|?kC=x?e?n=?mO?+>?x?;>?-?R!???F$?6E??T?Y?t?M?s33??^v?C?~?P`???a%? ?p?W?x?+?ix>ff?9?p>b?m???9X?K?&y?0bN?\)?LD?)?9X?^R?J?R?!?F$?hs?j?fy?V?v?d/?> ?o?ٺ^>1?c ?V??}p?&?5?}?kƨ?͑h?Qhs?M?o?t?u?}? ????H?y?l??r???A??Z?K@+?j?=/?|??5? =>?J~?P>?p ?>??K>ݲ-??P> ??x>ڟ?V?^5>ȴ??(>S???  ?\)?5??E?)??a?LI??Q?dZ?(?j~?!?G?W?|?H?n? ?V?Ĝ??ȴ?hr?K?ҏ\?n?z?У?Q>ě?l?>?r? ?H?9X??49X?o??X??+?t?#???33?l?~?Ĝ?Z??/???^?{<49X?;@9> 7L?33@E>?33@Ĝ>Õ? =@v?G?K@??@?>R?@?^R?$@|??#@?R?R@u=e`B?=p?7>(?ht>ݲ-?ze`B? 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Ô>eA&`CɢßMC ,=CjC)DQ@æeB1B&(BuqCBVCjÎj: C\@0 ᯜĉ/~CxC‘ DhœjCCK[?ËB\5WfÔCcTĕ+TDİ]D~TA D/.C -LB_Bz{)DRC PD=+LCw©`^&CX fB(1\B6A B)&D ?Ê.-\DCiЀE;êdC:D=!tHXBCbDs.wC's"CXI1D`ßDyGBǿÑ*7yCDdJD&6 5]ۗCRŸ4DiC}${<:COCdn.9ċBYPCBmDNrAjB7ZžNѸa'CR¥F_C|DNqUjC~ àHC(CDDCO8~CGÌ4D.OD#DcC,: o)DScþ"̸^C|C8A@B" cH,ZpDd VD|0†/$IB{xe^@C*E;DbD kcPx Êg`æ0@Ȼ@C@Ļ&DJCC 9QƱDDC'w۠Dpψ„Gz8ÎuZC!pB 1BPXЅ&D8©CFlCvxCÿCdDDC.Wĥ{=róB;l0DD|DlMQqC)a <àD ADC| 9C8o#4SW rDnZCgZCC`8B%b$\'DAD3C\H8D"-D(CN+D9*BDD?| CvCICN{ D?CSA@IAD9C4~CD^>}?;@úvCcÍܨ3Wb)CED\Cv{)pjlC]&Cq#.wĴ/v× i^$\C*dJDX”CaAtLFă#BHVZDFDhCҠÔ$BVXfæDZèDTx%Cæw= VT$DcD/B$CU)boD3lÚH(é354q3bCsŇxD6qտDOTCNCD jCi$8M C><FDUD3:č VBDCq?ftCE3DS/%kD5PhLCtCRĆCŲCRkU_'DCӳ:DP@BwCCDHDf+8D&ëKCC#'X-n DBOC Gd .ñáH×, iCI]SC.DyCqD ȞhDÍt•(4Z FßC0Ã?CN;1B&HEC2,+AeDBo D7CSجCDlNDCP_]> lCAX@CBrD&ßz5R$C ?íMDuRD GD:úLB4@sÈ!CHtD#CUÂLgwCd1^d^cB$DqCCHBvCCKDBKir=3CUCH(DR(BC2}@D__lCBn2‰z.Ä ȿ?h5&sC)3By ы,xUm޲êmD #DY_-Ô|R2DqDhLCt_X:á2@ =wDCb}D1sLy.BY=&ƨA[@DUCPQ2:eXCCC:CBD-B8C#~f€<_#]C5CCC_CbCӋ% 3:3Edü\D96@B"|C#CsZDRϩÑ@ مBDRJCZCޤNC_Cv7C"&Cqú*Ci  /BxCǕCJhç|cD 0‡5/.Di6i=D+2%^BϕÊDaD,D(ܒB$ Di€@NAXClC`Cͨ@DS3hSDE/P$fB DCJ0DsBEDECmCqC}"C_L C+àw4DCDb>0mBVD3Y(Ce"CY BۭD4dtÙ,QeCLCfĚ;#.CChEC@CC2A =D@JB3.[q DCɎ2DzlD&%Ç.CS1pĚNCSb BcDRÍC;ZC2D'r_CD);ûã*BC;)BI:WFBvĖ]n"`BbDfB2k|CiD1DIZČJ*,E$B%CCԉDVyC/2C ZT č/fCD3CXyC|:D XvD mJ^ D*#8ة%'`CFxÐPCA&O=.߰DnB!T07{FPCOCJrćB]~ØC dCCB̖D MİD}B HC9eABúD*fC7ЖpD_m6C?R9C!J2C!fBC=D'bMYüAeCQ ĞC>Ģ(CBZzC4IC-øDpw)D=JDAʗD)(P DIUx.wY= qjQB́CJCRW zC'oD<^%Db) čATC+ځClB>8DaD ìʐ9UjÐ9/CI#kDDEC̗Ci%ãC,BA$؁}:QÔCWB4&CCmDF,CC>kBmUCClC]+(C0PUDC8m5DCoAPKCmÒLZjjD_C9A`CPDj D=c"C CEL\\Ĝ$CV1D1C̃CGu¢zD6ïMvVDCtD)UCFC*9 3]DZ3DCUʯCȐ`-%2_CSCD~Acv{ BD1MC2CшHÜ D.kC~}DUF¯bBo,oD/ B;h"BftC[CW4Ð;]DBBIxiӽmKÔ?/îB=DlC(CTCB CCL BrCW_@D!A@ÎD)-ϼDQðpCb:K[{CaM-bCh{Cy:S;CnD wVĄB}CqYDJC;(C?,C< ICqDCupCCA4C|Hregressiontests-2026.2/complex/dec+water/reference_s.warn000066400000000000000000000003551510733302300235410ustar00rootroot00000000000000WARNING 1 [file grompp.mdp]: The Berendsen thermostat does not generate the correct kinetic energy distribution, and should not be used for new production simulations (in our opinion). We would recommend the V-rescale thermostat. regressiontests-2026.2/complex/dec+water/topol.top000066400000000000000000000035261510733302300222540ustar00rootroot00000000000000[ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 1 no 1.0 1.0 [ atomtypes ] ;name mass charge ptype c6 c12 CH3 15.03500 0.000 A 0.88765E-02 0.26150E-04 CH2 14.02700 0.000 A 0.90975E-02 0.35333E-04 OW 15.99940 0.000 A 0.26171E-02 0.26331E-05 1 2 3 H 1.00800 0.000 A 0.00000E+00 0.00000E+00 4 5 6 [ bondtypes ] CH2 CH2 1 0.15300 334720. CH3 CH2 1 0.15300 334720. [ angletypes ] ; i j k func th0 cth CH3 CH2 CH2 1 111.000 460.240 CH2 CH2 CH2 1 111.000 460.240 [ dihedraltypes ] CH2 CH2 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495 [ moleculetype ] ; Name nrexcl C10 3 [ atoms ] ; nr type resnr residu atom cgnr charge 1 CH3 1 C10 C1 1 0.0 2 CH2 1 C10 C2 2 0.0 3 CH2 1 C10 C3 3 0.0 4 CH2 1 C10 C4 4 0.0 5 CH2 1 C10 C5 5 0.0 6 CH2 1 C10 C6 6 0.0 7 CH2 1 C10 C7 7 0.0 8 CH2 1 C10 C8 8 0.0 9 CH2 1 C10 C9 9 0.0 10 CH3 1 C10 C10 10 0.0 [ bonds ] ; i j 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 [ angles ] ; i j k 1 2 3 2 3 4 3 4 5 4 5 6 5 6 7 6 7 8 7 8 9 8 9 10 [ dihedrals ] ; i j k l type 1 2 3 4 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495 0 0 0 0 0 0 2 3 4 5 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495 0 0 0 0 0 0 3 4 5 6 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495 0 0 0 0 0 0 4 5 6 7 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495 0 0 0 0 0 0 5 6 7 8 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495 0 0 0 0 0 0 6 7 8 9 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495 0 0 0 0 0 0 7 8 9 10 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495 0 0 0 0 0 0 #include "gromos54a7.ff/spc.itp" [ system ] Olie op de Golven [ molecules ] C10 50 SOL 389 #ifdef BIG C10 50 SOL 389 C10 50 SOL 389 C10 50 SOL 389 #endif regressiontests-2026.2/complex/distance_restraints/000077500000000000000000000000001510733302300225645ustar00rootroot00000000000000regressiontests-2026.2/complex/distance_restraints/README000066400000000000000000000001271510733302300234440ustar00rootroot00000000000000Artificial test based on first ten AA from Ubiquitin, with random distance restraints. regressiontests-2026.2/complex/distance_restraints/conf.gro000066400000000000000000000167041510733302300242320ustar00rootroot00000000000000UBIQUITIN t= 0.00000 168 1MET N 1 1.450 2.014 0.723 1MET H1 2 1.363 1.988 0.678 1MET H2 3 1.480 2.102 0.683 1MET H3 4 1.526 1.965 0.679 1MET CA 5 1.426 1.998 0.868 1MET HA 6 1.355 2.073 0.901 1MET CB 7 1.349 1.868 0.885 1MET HB1 8 1.401 1.781 0.844 1MET HB2 9 1.261 1.872 0.821 1MET CG 10 1.309 1.846 1.031 1MET HG1 11 1.392 1.809 1.091 1MET HG2 12 1.237 1.764 1.026 1MET SD 13 1.223 1.987 1.106 1MET CE 14 1.111 1.906 1.222 1MET HE1 15 1.071 1.810 1.187 1MET HE2 16 1.165 1.882 1.313 1MET HE3 17 1.044 1.988 1.246 1MET C 18 1.557 2.010 0.944 1MET O 19 1.653 1.939 0.914 2GLN N 20 1.555 2.100 1.042 2GLN H 21 1.467 2.146 1.061 2GLN CA 22 1.662 2.150 1.126 2GLN HA 23 1.753 2.093 1.108 2GLN CB 24 1.695 2.292 1.081 2GLN HB1 25 1.601 2.348 1.081 2GLN HB2 26 1.726 2.287 0.977 2GLN CG 27 1.800 2.359 1.169 2GLN HG1 28 1.877 2.288 1.198 2GLN HG2 29 1.751 2.406 1.255 2GLN CD 30 1.867 2.472 1.092 2GLN OE1 31 1.983 2.456 1.055 2GLN NE2 32 1.802 2.581 1.051 2GLN HE21 33 1.704 2.603 1.063 2GLN HE22 34 1.856 2.646 0.996 2GLN C 35 1.611 2.125 1.267 2GLN O 36 1.500 2.167 1.299 3ILE N 37 1.683 2.055 1.355 3ILE H 38 1.759 2.002 1.313 3ILE CA 39 1.653 2.027 1.494 3ILE HA 40 1.566 2.083 1.528 3ILE CB 41 1.621 1.881 1.522 3ILE HB 42 1.611 1.871 1.630 3ILE CG2 43 1.484 1.845 1.466 3ILE HG21 44 1.495 1.835 1.358 3ILE HG22 45 1.448 1.752 1.510 3ILE HG23 46 1.415 1.925 1.493 3ILE CG1 47 1.735 1.789 1.478 3ILE HG11 48 1.832 1.838 1.487 3ILE HG12 49 1.724 1.769 1.371 3ILE CD 50 1.723 1.655 1.549 3ILE HD1 51 1.626 1.605 1.539 3ILE HD2 52 1.776 1.580 1.490 3ILE HD3 53 1.778 1.662 1.643 3ILE C 54 1.763 2.084 1.582 3ILE O 55 1.873 2.102 1.530 4PHE N 56 1.730 2.127 1.704 4PHE H 57 1.632 2.139 1.725 4PHE CA 58 1.828 2.175 1.799 4PHE HA 59 1.928 2.187 1.757 4PHE CB 60 1.783 2.310 1.854 4PHE HB1 61 1.855 2.335 1.933 4PHE HB2 62 1.690 2.290 1.907 4PHE CG 63 1.769 2.428 1.761 4PHE CD1 64 1.675 2.527 1.793 4PHE HD1 65 1.605 2.514 1.874 4PHE CE1 66 1.665 2.637 1.707 4PHE HE1 67 1.599 2.717 1.737 4PHE CZ 68 1.751 2.659 1.598 4PHE HZ 69 1.733 2.752 1.546 4PHE CE2 70 1.836 2.554 1.562 4PHE HE2 71 1.894 2.559 1.471 4PHE CD2 72 1.847 2.443 1.646 4PHE HD2 73 1.923 2.368 1.628 4PHE C 74 1.849 2.075 1.912 4PHE O 75 1.797 2.086 2.022 5VAL N 76 1.946 1.986 1.888 5VAL H 77 2.003 2.006 1.807 5VAL CA 78 2.002 1.886 1.976 5VAL HA 79 1.921 1.837 2.029 5VAL CB 80 2.076 1.770 1.909 5VAL HB 81 2.176 1.804 1.883 5VAL CG1 82 2.094 1.645 1.995 5VAL HG11 83 1.994 1.609 2.019 5VAL HG12 84 2.146 1.563 1.945 5VAL HG13 85 2.151 1.670 2.085 5VAL CG2 86 2.012 1.723 1.779 5VAL HG21 87 1.911 1.696 1.809 5VAL HG22 88 2.004 1.804 1.706 5VAL HG23 89 2.064 1.637 1.737 5VAL C 90 2.084 1.947 2.088 5VAL O 91 2.205 1.969 2.082 6LYS N 92 2.017 1.992 2.194 6LYS H 93 1.918 1.975 2.184 6LYS CA 94 2.071 2.036 2.322 6LYS HA 95 2.153 2.103 2.299 6LYS CB 96 1.973 2.127 2.397 6LYS HB1 97 1.894 2.060 2.429 6LYS HB2 98 1.942 2.208 2.331 6LYS CG 99 2.034 2.191 2.521 6LYS HG1 100 2.122 2.252 2.501 6LYS HG2 101 2.060 2.115 2.594 6LYS CD 102 1.926 2.274 2.589 6LYS HD1 103 1.956 2.284 2.693 6LYS HD2 104 1.828 2.228 2.578 6LYS CE 105 1.905 2.412 2.526 6LYS HE1 106 1.823 2.457 2.582 6LYS HE2 107 1.880 2.397 2.421 6LYS NZ 108 2.018 2.504 2.549 6LYS HZ1 109 2.027 2.516 2.649 6LYS HZ2 110 2.108 2.468 2.520 6LYS HZ3 111 2.001 2.595 2.510 6LYS C 112 2.122 1.920 2.405 6LYS O 113 2.052 1.858 2.485 7THR N 114 2.254 1.896 2.398 7THR H 115 2.311 1.962 2.348 7THR CA 116 2.328 1.809 2.487 7THR HA 117 2.276 1.714 2.477 7THR CB 118 2.474 1.793 2.445 7THR HB 119 2.514 1.719 2.515 7THR CG2 120 2.495 1.726 2.310 7THR HG21 121 2.445 1.783 2.232 7THR HG22 122 2.596 1.741 2.271 7THR HG23 123 2.460 1.623 2.310 7THR OG1 124 2.544 1.913 2.465 7THR HG1 125 2.510 1.980 2.405 7THR C 126 2.317 1.838 2.636 7THR O 127 2.288 1.951 2.676 8LEU N 128 2.336 1.734 2.717 8LEU H 129 2.348 1.645 2.672 8LEU CA 130 2.345 1.752 2.861 8LEU HA 131 2.259 1.804 2.903 8LEU CB 132 2.336 1.615 2.928 8LEU HB1 133 2.400 1.546 2.873 8LEU HB2 134 2.231 1.590 2.912 8LEU CG 135 2.386 1.604 3.072 8LEU HG 136 2.484 1.650 3.079 8LEU CD1 137 2.287 1.668 3.169 8LEU HD11 138 2.291 1.776 3.154 8LEU HD12 139 2.189 1.623 3.156 8LEU HD13 140 2.323 1.647 3.270 8LEU CD2 141 2.390 1.456 3.111 8LEU HD21 142 2.294 1.405 3.101 8LEU HD22 143 2.457 1.401 3.045 8LEU HD23 144 2.427 1.435 3.211 8LEU C 145 2.479 1.815 2.895 8LEU O 146 2.480 1.914 2.967 9THR N 147 2.593 1.783 2.832 9THR H 148 2.591 1.690 2.792 9THR CA 149 2.719 1.854 2.830 9THR HA 150 2.772 1.829 2.922 9THR CB 151 2.817 1.793 2.730 9THR HB 152 2.784 1.825 2.631 9THR CG2 153 2.963 1.830 2.755 9THR HG21 154 2.981 1.937 2.743 9THR HG22 155 3.003 1.792 2.849 9THR HG23 156 3.024 1.785 2.677 9THR OG1 157 2.803 1.653 2.727 9THR HG1 158 2.835 1.621 2.642 9THR C 159 2.708 2.005 2.818 9THR O 160 2.787 2.078 2.878 10GLY N 161 2.608 2.049 2.741 10GLY H 162 2.569 1.983 2.675 10GLY CA 163 2.571 2.187 2.716 10GLY HA1 164 2.663 2.244 2.725 10GLY HA2 165 2.509 2.226 2.797 10GLY C 166 2.523 2.216 2.575 10GLY OC1 167 2.583 2.199 2.496 10GLY OC2 168 2.409 2.260 2.560 4.00000 4.00000 4.00000 regressiontests-2026.2/complex/distance_restraints/grompp.mdp000066400000000000000000000246261510733302300246040ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: mark (1302) ; On host: amd2 ; At date: Wed Dec 19 13:43:16 2012 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0.0 dt = 0.002 nsteps = 10 ; For exact run continuation or redoing part of a run init_step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = none ; number of steps for center of mass motion removal nstcomm = 100 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld-seed = 1993 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 20 emstep = 0.01 ; Max number of iterations in relax-shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 200 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 10 nstvout = 10 nstfout = 10 ; Output frequency for energies to log file and energy file nstlog = 0 nstcalcenergy = -1 nstenergy = 10 ; Output frequency and precision for .xtc file nstxtcout = 0 xtc-precision = 1000 ; This selects the subset of atoms for the .xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; Selection of energy groups energygrps = ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) cutoff-scheme = Verlet ; nblist update frequency nstlist = 10 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-drift = 0.005 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 1.0 ; long-range cut-off for switched potentials rlistlong = -1 nstcalclr = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = Cut-off coulomb-modifier = Potential-shift-Verlet rcoulomb-switch = 0 rcoulomb = 1.0 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon_rf = 1 ; Method for doing Van der Waals vdw-type = Cut-off vdw-modifier = Potential-shift-Verlet ; cut-off lengths rvdw-switch = 0 rvdw = 1.0 ; Apply long range dispersion corrections for Energy and Pressure DispCorr = No ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Seperate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 0 fourier_ny = 0 fourier_nz = 0 ; EWALD/PME/PPPM parameters pme_order = 4 ewald_rtol = 1e-05 ewald_geometry = 3d epsilon_surface = 0 optimize_fft = no ; IMPLICIT SOLVENT ALGORITHM implicit_solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb_algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 1 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 2 ; Dielectric coefficient of the implicit solvent gb-epsilon-solvent = 80 ; Salt concentration in M for Generalized Born models gb_saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa-surface-tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling Tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc-grps = Protein ; Time constant (ps) and reference temperature (K) tau_t = 0.1 ref_t = 300 ; pressure coupling Pcoupl = no Pcoupltype = Isotropic nstpcouple = -1 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 1.0 compressibility = ref_p = 1.000000e+00 ; Scaling of reference coordinates, No, All or COM refcoord-scaling = No ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = no ; Number of time points to use for specifying annealing in each group annealing-npoints = ; List of times at the annealing points for each group annealing-time = ; Temp. at each annealing point, for each group. annealing-temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen_vel = no gen_temp = 300.0 gen_seed = 1993 ; OPTIONS FOR BONDS constraints = h-bonds ; Type of constraint algorithm constraint-algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = no ; Relative tolerance of shake shake-tol = 1e-04 ; Highest order in the expansion of the constraint coupling matrix lincs-order = 3 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 2 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp-excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype = wall-density = wall-ewald-zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant-force pull = no ; ENFORCED ROTATION ; Enforced rotation: No or Yes rotation = no ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = Simple ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Equal ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre-fc = 200 disre-tau = 0 ; Output frequency for pair distances to energy file nstdisreout = 1 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 20 ; Free energy variables free-energy = no couple-moltype = couple-lambda0 = vdw-q couple-lambda1 = vdw-q couple-intramol = no init-lambda = 0 init-lambda-state = 0 delta-lambda = 0 nstdhdl = 100 fep-lambdas = mass-lambdas = coul-lambdas = vdw-lambdas = bonded-lambdas = restraint-lambdas = temperature-lambdas = init-lambda-weights = dhdl-print-energy = no sc-alpha = 0 sc-power = 0 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; simulated tempering variables simulated-tempering = no simulated-tempering-scaling = geometric sim-temp-low = 300 sim-temp-high = 300 ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = E-xt = E-y = E-yt = E-z = E-zt = ; AdResS parameters adress = no ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 regressiontests-2026.2/complex/distance_restraints/max-mpi-ranks000066400000000000000000000000021510733302300251630ustar00rootroot000000000000001 regressiontests-2026.2/complex/distance_restraints/reference_d.edr000066400000000000000000000074441510733302300255320ustar00rootroot00000000000000&&BondkJ/molAnglekJ/mol Proper Dih.kJ/molPeriodic Improper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Coulomb (SR)kJ/mol Dis. Rest.kJ/molD.R.Viol. (nm)nm PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nm T-ProteinK Lamb-Protein_ R?`bM&@d)k@v0Npx@yʿ@1+@cq[[-@7KaǎP@~˂?K~I @MKcC@!8Ar@!8Ar@A`S.@w4b@>>6f"On<@^,@sl^W@^,|#(\51>@sl^V\52G`ThaT@vh|VPC"eem*|PC"e@nđ@M -Oem*{@M -P@`` n@>f@A`S.??GneN?:ZhCL?2Y?֠v?wF?`ö?'ݿ@BK@Rj@? 1۶?h\?S?'@Aﶼ@RJFx@?-j?bp E?ww,=?˭''?˧R^t@AmO(P@Qn @<[YR,@4,@YMD@@X{/f@X5ݚ_ R?bM?`bM?ӈӐz?H_ ?cHe?׺fs??˗b?ˏ@AUF@QBA@=8:I'@3 84@X$7NHz@Xyq@Y ~ѻ_ R?zG{?`bM?ӐN/RY?Ϡ G?ԸR3x?7X;?Anr?ˍ}Ue?ˀ .V'!@A:#2@P=LD@=x$GIf@23@W=)i@Y+γ@Y5f8WM_ R?tj~?`bM?ӕS?eG"?Ա5?>`?}`W?˔Z*?}&Kd@As@P%!h/@=xL@2dn@V9"ɸ@Xw*@Y=4s_ R?1&y?`bM?ӗl9? b=5?Դr&R?[- ?̐7?ˮt?ˉf Ä@An,C@OX:l@=?GkK@2#k!B@V~?iBC>@Xz[s@YR/_ R?bM?`bM?ӓw:? 26?!r?]:y;?xc;?יU?ˣ@AyTi@OPI@=Nq8@2 1O@V$@XJr@X N_ R?nO< ?`bM?ӆ1?f??EV;|?7:?p6?@G@A^$@PSYi@<3…@2U$v@WUGU@W6@Xs <_ R?zG{ ?`bM&@b2}w'@nfl@xӥ?N@-&2 @`Zc@k ʶb1iqte6t?s=G?Ko>$u@uj@@W#@-k@iӢo-pq7#9>3ЙIy@go4kPw\XkPv@D@hi\X@hiv@zI]x^u3øy@YXD@JvNP B@YXDaq;,ĂYFZ(N@JvNPYFZ(e>x?b@wm @iӢo-??tp!?֋?鯞?ڧ? -?1Z᮸6?y@A]v(@PW+ <==== A V E R A G E S ====> <== ############### ======> Statistics over 11 steps using 2 frames Energies (kJ/mol) Bond Angle Proper Dih.Periodic Improper Dih. LJ-14 1.55514e+02 2.97766e+02 4.02113e+02 1.62497e+01 1.43844e+02 Coulomb-14 LJ (SR) Coulomb (SR) Dis. Rest. D.R.Viol. (nm) 2.00432e+03 -1.42434e+02 -3.03152e+03 1.89282e+00 1.87090e-01 Potential Kinetic En. Total Energy Conserved En. Temperature -1.52254e+02 2.02745e+02 5.04905e+01 1.19355e+01 1.17516e+02 Pressure (bar) Constr. rmsd 5.81064e+01 0.00000e+00 Total Virial (kJ/mol) 6.23390e+01 -5.01911e+01 1.02851e+02 -5.01911e+01 9.14270e+01 4.35791e+01 1.02851e+02 4.35791e+01 -2.86949e+02 Pressure (bar) 9.64298e+00 1.85095e+01 -5.90582e+01 1.85095e+01 -1.79954e+01 -2.14518e+01 -5.90582e+01 -2.14518e+01 1.82672e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.002308 0.021 0.3 NxN RF Elec. + LJ [F] 0.096408 3.664 50.3 NxN RF Elec. + LJ [V&F] 0.021424 1.157 15.9 NxN RF Electrostatics [F] 0.000360 0.011 0.2 NxN RF Electrostatics [V&F] 0.000080 0.003 0.0 1,4 nonbonded interactions 0.004763 0.429 5.9 Shift-X 0.000168 0.001 0.0 Bonds 0.000869 0.051 0.7 Angles 0.003366 0.565 7.8 Propers 0.005016 1.149 15.8 Impropers 0.000297 0.062 0.8 Dist. Restr. 0.000077 0.015 0.2 Virial 0.000426 0.008 0.1 Calc-Ekin 0.001008 0.027 0.4 Lincs 0.001157 0.069 1.0 Lincs-Mat 0.005980 0.024 0.3 Constraint-V 0.002136 0.019 0.3 Constraint-Vir 0.000178 0.004 0.1 ----------------------------------------------------------------------------- Total 7.279 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 1 0.001 0.003 0.4 Force 1 1 11 0.012 0.039 5.5 NB X/F buffer ops. 1 1 21 0.000 0.000 0.0 Write traj. 1 1 2 0.195 0.644 92.1 Update 1 1 11 0.000 0.001 0.2 Constraints 1 1 13 0.003 0.009 1.3 Rest 0.001 0.003 0.5 ----------------------------------------------------------------------------- Total 0.212 0.700 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.212 0.212 99.8 (ns/day) (hour/ns) Performance: 8.967 2.677 Finished mdrun on rank 0 Thu Jun 16 10:06:51 2022 regressiontests-2026.2/complex/distance_restraints/reference_d.tpr000066400000000000000000001663741510733302300255750ustar00rootroot00000000000000%$VERSION 2023-dev-20220615-b6691e587crelease@@@oProtein_chain_AMETNN3H1HH2H3CACTHAHPCBHB1HCHB2CGHG1HG2SDSCEHE1HE2HE3COGLNCDOE1NE2HE21HE22ILEHBCG2HG21HG22HG23CG1HG11HG12HD1HD2HD3PHECD1CE1CZHZCE2CD2VALHG13LYSNZHZ1HZ2HZ3THROG1OHHOLEUHGHD11HD12HD13HD21HD22HD23GLYHA1HA2OC1O2OC2SOLOWHW1HWHW2IB+IBC0CLClNANaMGKRBRbCSCsLILiZNZnUBIQUITIN t= 0.00000SystemProtein Protein-HC-alphaBackbone MainChain MainChain+Cb MainChain+H SideChain SideChain-Hrestc %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!666>>>>@(?d7?kw89\W>ВKU,m!?]Hǘ>C?KR?iA"E>x?ܣ?1>v](?Bﷀ8>.1,(?? 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B~)?۴p;?'H)Bf zM?ЏAlLX?ӛC:“du?rV9=^DZ^?whvyX?zտ3`"?L;?3 ??⢀]?{,? ȴ1?GChV!k/3vQ,F?էO׿ ePk?֌K?ZYl&g뫭!?HΌ s]JL u>RoZb?WijXЅHU?_CXm?#5!Ჿ_qˣBYy \tk$7O?N?SV?[b@T~?鉱?[Y:h+ۆ@HX׷Mn_r?ਅ!;b*ߤ?01(9V7?CK.~j_?ۤ#;Z?^-?oQ X@X YB'?|'V߱jϭ'?ڔTkZu{~%?tTտȝOҿuz3?^?3s,ataJ? q󮦑h??oyk?}g?ŷ8j(j=ʨ_E?)OEs?,ߓ2ɿCοIFnL?DNJ?NGR?\(o.dmͮFm> ?,K.?ny?^_$wTP/J8dN?B4?MqLqhG&Ibe@E:Чc|¨?@}c?B!n46?a}#?qh&?ګ~!?Yddc L\RO?ݬe&":ñT?ܻpRv?|?W1?+C bD|h&տ=4oOލ?l@F7XuS?Kju? r=?ޑy+C p>M%?uj@<3eMk-)?j?wQԿǃB|=F-?SO@0$(@x~ևch`aM]]@jc%5ZV@Ef@NEQnp?aP@\aD Ѳ@FHdx@_+qU@`nÎ@<uou@sшwgt Y0jb@u}cL@]|{@io rl@tv,7@pM@Q@Y mp^@ET'I8L`<8^@_m/tKb:d@fL'HnԴ&UFUQ@+b5@SYw}][uC^kBrg@qBa<n@VU@h-@{U^w@`o]um9n@-IL@OlP@~@s {T*rsm@Y4|@p{ؾ pBWl|J@v6tq.a.1@cbAZ1U af8TE7BO@B_ŋG:+@]dh@9S~d@a6ܽC83[~]j@Y3~M@r(4m@qV@mD9D@+rS}@ cͺޗh#TVTl |@8(,P@zpc17C':k k@\ @pO @aYԿ$D\D.qNӱ@BzvSP@4z-@Z @hSZs/NZK@m ~O*wKUg44zdf@ F@6j֧xlE{̑LieC@:J|wC$@?G|`ZvRK,@2u늰yf@`.x@8'O*,^tnfrm̨v'IB`XF(j@]Ҽu@F}^@!@gn ].H@Wp]3:@QyVD$@V߰#A55]7T4@<'tMgy@[$V@"a+O@Pʣ?h#8@_ [H'Tu:a.nb?ܲR#:#0uK\8Z4 8nHNk@g"XPW@u{Z . ;z@C4ܝbڃ@d$$2ST>+=]?'0!@Q%0@Aڑ9$@' @pX@E1,@O8,/@)<]{f= @Q9zIAuzYWK?@nkhGqh~{:@\I{@mW1brnBl։1#B@rEPŇlS20MZ_@#U _@?@_ r@TxrIl+W((|:Њ1ܯӘ?™0[8@}n?|_{D4@(#EIz@Z5Zޕ—@cy @~)'@5dV{E؋ƅdrAӜ@Iq~`r;@%jYT>*L1%Qݝ:lX)@{=!@X7q@Waᵕ?p`_4bw6C _qpl@y[^B~{Ё%@vU3o@d8䨗@e|3R@u'#Z&(@d && D@.&t`@jer9͹tw0t0sѦ~7zc5 ,a@Yq*@P+fx@]wphY|Zu=@@kX@B9@qB<>@A7AW@dǠQoe`ONiI@Ld [K@`AQoX@n0Q@Ҫ@qb Ď@kP@TJߦWf@ } |+P@QK,M;4!RҤ2%X (NN[Lݕԙn:g@3(w@[jX|@eGWX@{Ms@]x'ўɐǦ۹b339@z8M^ |@5>g-$@tr\cE.@lv|@o8hځ%@wHv a @uMS<@+ezwolu NdJ4V8@@U9@<\Gd-@S< \[(:·NhrJDUao˚@k%Ժō@b?db!@zc.)o^$TbCAӔ@fy@Uku"6JZl"N@hi2)@lѭL᳇`<[kqfθ6Q76l;ú@(Yc@z*{@b0&qk@wTT@\Bi{cyTTba9o2Z@aPAlė y@pnTf@B|Tu2@4 IwY@/U+sQ@kƕ_:PVUPD@\קy9r@JLS5@bxtq@\Kspv@P=j@u ~U@=Д8"@gonl@}J&&@lR(Xgw5؄V "@Ąf7@_.;s>ig"mg `: @`(@ak2ֆH@ʊg@0ӝ d)(@QV-`''$U@fVUptRIrD@?\޿HwJb8V.u\@zx<>(w ;U@/{Q*@\铜@nAݝpWc@{:!@&"fcJAq%1-@cޤu 8q;ݴ@@QV~ ?L@;HZrC& @%V E@@`#.ij[[^r@v R)f@:jVp'u`f@Oq',@P4Z`j9@qytӑ@(Ff@D9GA>ɺ@uJ6hZ@<`9+in s@w AZ[dz@Pr@rXIgƘP.;iov@qzq@F-tL@dk6!@@DR@K^*@v}J fiAFLVBo7>q>>>S9>_!>_B_FB`AfUACB7BTBЕR?`bM?`bM>g>r>> >U2>^>^BSBALA\BݚbB@QBjЕR?pbM?`bM>>x>t>G>X*>X3O>^&>^B}BWAc'AfWBԀ)BB5|ЕR?xtj~?`bM>y>wnw>u>>[>]h'>]:B uBÀAmBA Bj0BBVtЕR?bM?`bM>@>zF>;)>M>_0>\#>\~[B {BAAJB'dBǣBTЕR?zG{?`bM>t>}>®>< >b O>\k>\B BAA&0B2BȆEBɫ*ЕR?tj~?`bM>>;3>>|>c>\>[AB B(AjA%BaBBЕR?1&y?`bM>^>K>>>d>]s>\KBB q|B~?AEAbBBŽPBߊЕR?bM?`bM>w>i>>>c>^>]B B}AsAB BUBƞЕR?nO< ?`bM>6>>j>,>a>>`6!>^B$B ՌB AA:BBBØЕR?zG{ ?`bM&`CCpCvAmClDXX>$?(>8}l`C¯B1Ao̰CHEÃ5 DF_Z_JD ,RCGmCGmC[éB BU)vB Ì-xaBU)vxi)RD CHE?>>~6F>Mh>\>^7>a>_x1BbBKAKdAB"B,BnVregressiontests-2026.2/complex/distance_restraints/reference_s.log000066400000000000000000000526111510733302300255540ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2023-dev-20220615-b6691e587c (-: Copyright 1991-2023 The GROMACS Authors. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. Current GROMACS contributors: Mark Abraham Andrey Alekseenko Cathrine Bergh Christian Blau Eliane Briand Kevin Boyd Oliver Fleetwood Stefan Fleischmann Vytas Gapsys Gaurav Garg Gilles Gouaillardet Alan Gray Victor Holanda M. Eric Irrgang Joe Jordan Christoph Junghans Prashanth Kanduri Sebastian Kehl Sebastian Keller Carsten Kutzner Magnus Lundborg Pascal Merz Dmitry Morozov Szilard Pall Roland Schulz Michael Shirts David van der Spoel Alessandra Villa Sebastian Wingbermuehle Artem Zhmurov Previous GROMACS contributors: Emile Apol Rossen Apostolov James Barnett Herman J.C. Berendsen Par Bjelkmar Viacheslav Bolnykh Aldert van Buuren Carlo Camilloni Rudi van Drunen Anton Feenstra Gerrit Groenhof Bert de Groot Anca Hamuraru Vincent Hindriksen Aleksei Iupinov Dimitrios Karkoulis Peter Kasson Jiri Kraus Per Larsson Justin A. Lemkul Viveca Lindahl Erik Marklund Pieter Meulenhoff Vedran Miletic Teemu Murtola Sander Pronk Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Coordinated by the GROMACS project leaders: Paul Bauer, Berk Hess, and Erik Lindahl GROMACS: gmx mdrun, version 2023-dev-20220615-b6691e587c Executable: /home/hess/gmx_main/build/reference/bin/gmx Data prefix: /home/hess/gmx_main (source tree) Working dir: /data/hess/regressiontests/complex/distance_restraints Process ID: 23279 Command line: gmx mdrun -deffnm reference_s GROMACS version: 2023-dev-20220615-b6691e587c GIT SHA1 hash: b6691e587c6496ab836a0b66649ece915e368a9c Precision: mixed Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/cc GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/c++ GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 processing units Hardware detected on host tcbl10.scilifelab.se: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz Family: 6 Model: 63 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Packages, cores, and logical processors: [indices refer to OS logical processors] Package 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] CPU limit set by OS: -1 Recommended max number of threads: 12 Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 10 init-step = 0 simulation-part = 1 mts = false comm-mode = None nstcomm = 0 bd-fric = 0 ld-seed = 1993 emtol = 20 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 200 nbfgscorr = 10 rtpi = 0.05 nstxout = 10 nstvout = 10 nstfout = 10 nstlog = 0 nstcalcenergy = 10 nstenergy = 10 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1.062 coulombtype = Cut-off coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1 epsilon-r = 1 epsilon-rf = 1 vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 0 fourier-ny = 0 fourier-nz = 0 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 3 lincs-iter = 2 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = Simple disre-weighting = Equal disre-mixed = false dr-fc = 200 dr-tau = 0 nstdisreout = 1 orire-fc = 0 orire-tau = 0 nstorireout = 20 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 415 ref-t: 300 tau-t: 0.1 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Initializing the distance restraints There are 3 distance restraints involving 7 atom pairs ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ J. Tropp Dipolar Relaxation and Nuclear Overhauser effects in nonrigid molecules: The effect of fluctuating internuclear distances J. Chem. Phys. 72 (1980) pp. 6035-6043 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ A. E. Torda and R. M. Scheek and W. F. van Gunsteren Time-dependent distance restraints in molecular dynamics simulations Chem. Phys. Lett. 157 (1989) pp. 289-294 -------- -------- --- Thank You --- -------- -------- Changing nstlist from 10 to 25, rlist from 1.062 to 1.186 When checking whether update groups are usable: Domain decomposition is not active, so there is no need for update groups NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical cpu stride of 2 System total charge: 1.000 Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Coulomb -1e+00 Generated table with 1092 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1092 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1092 data points for 1-4 LJ12. Tabscale = 500 points/nm Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on common platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 25 steps, buffer 0.186 nm, rlist 1.186 nm inner list: updated every 4 steps, buffer 0.016 nm, rlist 1.016 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 25 steps, buffer 0.245 nm, rlist 1.245 nm inner list: updated every 4 steps, buffer 0.024 nm, rlist 1.024 nm Using Lorentz-Berthelot Lennard-Jones combination rule Removing pbc first time Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 89 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 168 Atoms Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) RMS relative constraint deviation after constraining: 5.52e-07 Initial temperature: 1.84269e-07 K Started mdrun on rank 0 Wed Jun 15 12:09:58 2022 Step Time 0 0.00000 Energies (kJ/mol) Bond Angle Proper Dih.Periodic Improper Dih. LJ-14 1.65441e+02 3.55019e+02 4.11300e+02 1.76467e+01 1.52264e+02 Coulomb-14 LJ (SR) Coulomb (SR) Dis. Rest. D.R.Viol. (nm) 1.99788e+03 -1.40800e+02 -3.01184e+03 2.00757e+00 1.94000e-01 Potential Kinetic En. Total Energy Conserved En. Temperature -5.10845e+01 5.99631e+01 8.87865e+00 8.87865e+00 3.47562e+01 Pressure (bar) Constr. rmsd 3.79326e+02 4.93741e-07 Step Time 10 0.02000 Writing checkpoint, step 10 at Wed Jun 15 12:09:58 2022 Energies (kJ/mol) Bond Angle Proper Dih.Periodic Improper Dih. LJ-14 1.45585e+02 2.40516e+02 3.92926e+02 1.48523e+01 1.35424e+02 Coulomb-14 LJ (SR) Coulomb (SR) Dis. Rest. D.R.Viol. (nm) 2.01076e+03 -1.44069e+02 -3.05120e+03 1.77808e+00 1.80179e-01 Potential Kinetic En. Total Energy Conserved En. Temperature -2.53423e+02 3.45521e+02 9.20976e+01 1.49875e+01 2.00273e+02 Pressure (bar) Constr. rmsd -2.63107e+02 5.25161e-07 Energy conservation over simulation part #1 of length 0.02 ps, time 0 to 0.02 ps Conserved energy drift: 1.82e+00 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 11 steps using 2 frames Energies (kJ/mol) Bond Angle Proper Dih.Periodic Improper Dih. LJ-14 1.55513e+02 2.97768e+02 4.02113e+02 1.62495e+01 1.43844e+02 Coulomb-14 LJ (SR) Coulomb (SR) Dis. Rest. D.R.Viol. (nm) 2.00432e+03 -1.42435e+02 -3.03152e+03 1.89282e+00 1.87090e-01 Potential Kinetic En. Total Energy Conserved En. Temperature -1.52254e+02 2.02742e+02 5.04881e+01 1.19331e+01 1.17515e+02 Pressure (bar) Constr. rmsd 5.81092e+01 0.00000e+00 Total Virial (kJ/mol) 6.23374e+01 -5.01814e+01 1.02852e+02 -5.01812e+01 9.14212e+01 4.35786e+01 1.02852e+02 4.35793e+01 -2.86961e+02 Pressure (bar) 9.64288e+00 1.85048e+01 -5.90586e+01 1.85046e+01 -1.79926e+01 -2.14514e+01 -5.90585e+01 -2.14517e+01 1.82677e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.002308 0.021 0.3 NxN RF Elec. + LJ [F] 0.096408 3.664 50.3 NxN RF Elec. + LJ [V&F] 0.021424 1.157 15.9 NxN RF Electrostatics [F] 0.000360 0.011 0.2 NxN RF Electrostatics [V&F] 0.000080 0.003 0.0 1,4 nonbonded interactions 0.004763 0.429 5.9 Shift-X 0.000168 0.001 0.0 Bonds 0.000869 0.051 0.7 Angles 0.003366 0.565 7.8 Propers 0.005016 1.149 15.8 Impropers 0.000297 0.062 0.8 Dist. Restr. 0.000077 0.015 0.2 Virial 0.000426 0.008 0.1 Calc-Ekin 0.001008 0.027 0.4 Lincs 0.001157 0.069 1.0 Lincs-Mat 0.005980 0.024 0.3 Constraint-V 0.002136 0.019 0.3 Constraint-Vir 0.000178 0.004 0.1 ----------------------------------------------------------------------------- Total 7.279 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 1 0.001 0.003 0.4 Force 1 1 11 0.012 0.039 6.7 NB X/F buffer ops. 1 1 21 0.000 0.000 0.1 Write traj. 1 1 2 0.159 0.526 90.4 Update 1 1 11 0.000 0.001 0.2 Constraints 1 1 13 0.003 0.009 1.6 Rest 0.001 0.004 0.6 ----------------------------------------------------------------------------- Total 0.176 0.581 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.176 0.176 99.8 (ns/day) (hour/ns) Performance: 10.791 2.224 Finished mdrun on rank 0 Wed Jun 15 12:09:58 2022 regressiontests-2026.2/complex/distance_restraints/reference_s.tpr000066400000000000000000001426201510733302300256000ustar00rootroot00000000000000%$VERSION 2023-dev-20220615-b6691e587crelease@@@oProtein_chain_AMETNN3H1HH2H3CACTHAHPCBHB1HCHB2CGHG1HG2SDSCEHE1HE2HE3COGLNCDOE1NE2HE21HE22ILEHBCG2HG21HG22HG23CG1HG11HG12HD1HD2HD3PHECD1CE1CZHZCE2CD2VALHG13LYSNZHZ1HZ2HZ3THROG1OHHOLEUHGHD11HD12HD13HD21HD22HD23GLYHA1HA2OC1O2OC2SOLOWHW1HWHW2IB+IBC0CLClNANaMGKRBRbCSCsLILiZNZnUBIQUITIN t= 0.00000SystemProtein Protein-HC-alphaBackbone MainChain MainChain+Cb MainChain+H SideChain SideChain-Hrestc %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!666>>>>@(?US&;[6W82;J693P:Ox4p{9n~4j;Q7 |;3'[6wd;96*c(: 4;M6Q-824Ҝ+$8286T-.(R76 /77/Ȏ9)28z2#8_1}7$)/981;J6828;9AH6p9W3R: 44EY9,4x0;7P4;$@{6w;+#65(:x4*;> B6^@d93P6T-.(R9W3R7y0hy8%.K1d8c/1|`9M4]#9nԌ3(9_J&3J8@R19~)3+>:Ox4p{76 /7: 44EY8%.K1d83-8Ch20:w 5cct94M9A4t68 O2: j4^9n~4j7/Ȏ9,4x08c/1|`8Ch208{)2jN+:Oz5 _9O4.94%82}9E4Q;Q7 |9)2;7P49M4]#:w 5cct:Oz5 _< c75;9i7;QL6 :fJ5I;6Q;3'[6wd8z2#;$@{6w9nԌ3(94M9O4.;9i7;E6f<);]s6!G94D1;(w6E ;96*c(8_1};+#65(9_J&3J9A4t694%;QL6 ;]s6!G;5S97_4V2;,6?: 47$)/9:x4*8@R18 O282}:fJ5I94D197_4V282qa94d;M6Q-81;> B6^@d9~)3+>: j4^9E4Q;6Q;(w6E ;,6?94d;? 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DCŞT.%Gh mCWo.D/Dbr|Äjė nD6B2=D ;C5hAChB?DĉGC6BCK}ÓeUC CDOB*B,Sgt:B]â\C5ZCT¯wTDZD-Tý+JCB>C@ClCdz0i΄D_D%CfBɜ ÃJÅ5Cf=C¨u¢AD/-BAC /1PBɨCC6Ch0%/|A^:D?#hbEޚ£mAp,Cӄ-8hXrBCC *>x*Êx_BRD(BQSCGqÜ"*CheünQAfpıДDZDhHٛDBþqNA6’LD`c8DEuAãzo_&ēNUBB3;DUܺC;j;DrÂ>B &~B2v¡AH<@ ;Q_ãCbpDD&D* Wê] C9C)nhB9!C!¡4?Y`BpA?QCB,hDexDYJR1BĈCvIZ6,B-Clo.fCCbđfD@Bt"~_[\(C1D}X[!z`C7!BؒÀvCzDc|kC6 9)B[@CmM<$B&Gªr0My=íUdCGCf6mŽDĝ,CxClD()̢y C,f6C|rBm![DqDinC^7²„MB:]BW CtBL|BCbAٹĔ7#QC;#CDCd3ùoDOBw:B CxGÅ]C؞DCċ -@CÎ}@)bDmevD°-$BTt]C{Dp&E#Dtï B|BCȢAB- B'1 ICz=sDYKt}CDBC>*ܷfCjB1qC#XD}!EY"C9bĸģ1|Def(C_CKA CԁDA`!y+jC)>BĴVC5CRkB4eˆDנCCB0B^aC!B C(EWB@ւdɜyE:BBGBRC' ÈHDDRCCâ (0uC}8D`CKJ< 3}vCC: /Һ(W V> IcDkF,Dgî+uvE:Ăns regressiontests-2026.2/complex/distance_restraints/reference_s.warn000066400000000000000000000000001510733302300257230ustar00rootroot00000000000000regressiontests-2026.2/complex/distance_restraints/topol.top000066400000000000000000001416601510733302300244550ustar00rootroot00000000000000; ; File 'topol.top' was generated ; By user: spoel (501) ; On host: BirdMac.lan ; At date: Thu Jul 27 19:52:25 2017 ; ; This is a standalone topology file ; ; Created by: ; :-) GROMACS - gmx pdb2gmx, 2017-dev-20170319-570db57 (-: ; ; Executable: /Users/spoel/software-release-2016/bin/gmx ; Data prefix: /Users/spoel/software-release-2016 ; Working dir: /Users/spoel/GG/regression2/regressiontests/complex/distance_restraints ; Command line: ; gmx pdb2gmx -f kkk.pdb ; Force field was read from the standard GROMACS share directory. ; ; Include forcefield parameters #include "amber99sb-ildn.ff/forcefield.itp" [ moleculetype ] ; Name nrexcl Protein_chain_A 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB massB ; residue 1 MET rtp NMET q +1.0 1 N3 1 MET N 1 0.1592 14.01 ; qtot 0.1592 2 H 1 MET H1 2 0.1984 1.008 ; qtot 0.3576 3 H 1 MET H2 3 0.1984 1.008 ; qtot 0.556 4 H 1 MET H3 4 0.1984 1.008 ; qtot 0.7544 5 CT 1 MET CA 5 0.0221 12.01 ; qtot 0.7765 6 HP 1 MET HA 6 0.1116 1.008 ; qtot 0.8881 7 CT 1 MET CB 7 0.0865 12.01 ; qtot 0.9746 8 HC 1 MET HB1 8 0.0125 1.008 ; qtot 0.9871 9 HC 1 MET HB2 9 0.0125 1.008 ; qtot 0.9996 10 CT 1 MET CG 10 0.0334 12.01 ; qtot 1.033 11 H1 1 MET HG1 11 0.0292 1.008 ; qtot 1.062 12 H1 1 MET HG2 12 0.0292 1.008 ; qtot 1.091 13 S 1 MET SD 13 -0.2774 32.06 ; qtot 0.814 14 CT 1 MET CE 14 -0.0341 12.01 ; qtot 0.7799 15 H1 1 MET HE1 15 0.0597 1.008 ; qtot 0.8396 16 H1 1 MET HE2 16 0.0597 1.008 ; qtot 0.8993 17 H1 1 MET HE3 17 0.0597 1.008 ; qtot 0.959 18 C 1 MET C 18 0.6123 12.01 ; qtot 1.571 19 O 1 MET O 19 -0.5713 16 ; qtot 1 ; residue 2 GLN rtp GLN q 0.0 20 N 2 GLN N 20 -0.4157 14.01 ; qtot 0.5843 21 H 2 GLN H 21 0.2719 1.008 ; qtot 0.8562 22 CT 2 GLN CA 22 -0.0031 12.01 ; qtot 0.8531 23 H1 2 GLN HA 23 0.085 1.008 ; qtot 0.9381 24 CT 2 GLN CB 24 -0.0036 12.01 ; qtot 0.9345 25 HC 2 GLN HB1 25 0.0171 1.008 ; qtot 0.9516 26 HC 2 GLN HB2 26 0.0171 1.008 ; qtot 0.9687 27 CT 2 GLN CG 27 -0.0645 12.01 ; qtot 0.9042 28 HC 2 GLN HG1 28 0.0352 1.008 ; qtot 0.9394 29 HC 2 GLN HG2 29 0.0352 1.008 ; qtot 0.9746 30 C 2 GLN CD 30 0.6951 12.01 ; qtot 1.67 31 O 2 GLN OE1 31 -0.6086 16 ; qtot 1.061 32 N 2 GLN NE2 32 -0.9407 14.01 ; qtot 0.1204 33 H 2 GLN HE21 33 0.4251 1.008 ; qtot 0.5455 34 H 2 GLN HE22 34 0.4251 1.008 ; qtot 0.9706 35 C 2 GLN C 35 0.5973 12.01 ; qtot 1.568 36 O 2 GLN O 36 -0.5679 16 ; qtot 1 ; residue 3 ILE rtp ILE q 0.0 37 N 3 ILE N 37 -0.4157 14.01 ; qtot 0.5843 38 H 3 ILE H 38 0.2719 1.008 ; qtot 0.8562 39 CT 3 ILE CA 39 -0.0597 12.01 ; qtot 0.7965 40 H1 3 ILE HA 40 0.0869 1.008 ; qtot 0.8834 41 CT 3 ILE CB 41 0.1303 12.01 ; qtot 1.014 42 HC 3 ILE HB 42 0.0187 1.008 ; qtot 1.032 43 CT 3 ILE CG2 43 -0.3204 12.01 ; qtot 0.712 44 HC 3 ILE HG21 44 0.0882 1.008 ; qtot 0.8002 45 HC 3 ILE HG22 45 0.0882 1.008 ; qtot 0.8884 46 HC 3 ILE HG23 46 0.0882 1.008 ; qtot 0.9766 47 CT 3 ILE CG1 47 -0.043 12.01 ; qtot 0.9336 48 HC 3 ILE HG11 48 0.0236 1.008 ; qtot 0.9572 49 HC 3 ILE HG12 49 0.0236 1.008 ; qtot 0.9808 50 CT 3 ILE CD 50 -0.066 12.01 ; qtot 0.9148 51 HC 3 ILE HD1 51 0.0186 1.008 ; qtot 0.9334 52 HC 3 ILE HD2 52 0.0186 1.008 ; qtot 0.952 53 HC 3 ILE HD3 53 0.0186 1.008 ; qtot 0.9706 54 C 3 ILE C 54 0.5973 12.01 ; qtot 1.568 55 O 3 ILE O 55 -0.5679 16 ; qtot 1 ; residue 4 PHE rtp PHE q 0.0 56 N 4 PHE N 56 -0.4157 14.01 ; qtot 0.5843 57 H 4 PHE H 57 0.2719 1.008 ; qtot 0.8562 58 CT 4 PHE CA 58 -0.0024 12.01 ; qtot 0.8538 59 H1 4 PHE HA 59 0.0978 1.008 ; qtot 0.9516 60 CT 4 PHE CB 60 -0.0343 12.01 ; qtot 0.9173 61 HC 4 PHE HB1 61 0.0295 1.008 ; qtot 0.9468 62 HC 4 PHE HB2 62 0.0295 1.008 ; qtot 0.9763 63 CA 4 PHE CG 63 0.0118 12.01 ; qtot 0.9881 64 CA 4 PHE CD1 64 -0.1256 12.01 ; qtot 0.8625 65 HA 4 PHE HD1 65 0.133 1.008 ; qtot 0.9955 66 CA 4 PHE CE1 66 -0.1704 12.01 ; qtot 0.8251 67 HA 4 PHE HE1 67 0.143 1.008 ; qtot 0.9681 68 CA 4 PHE CZ 68 -0.1072 12.01 ; qtot 0.8609 69 HA 4 PHE HZ 69 0.1297 1.008 ; qtot 0.9906 70 CA 4 PHE CE2 70 -0.1704 12.01 ; qtot 0.8202 71 HA 4 PHE HE2 71 0.143 1.008 ; qtot 0.9632 72 CA 4 PHE CD2 72 -0.1256 12.01 ; qtot 0.8376 73 HA 4 PHE HD2 73 0.133 1.008 ; qtot 0.9706 74 C 4 PHE C 74 0.5973 12.01 ; qtot 1.568 75 O 4 PHE O 75 -0.5679 16 ; qtot 1 ; residue 5 VAL rtp VAL q 0.0 76 N 5 VAL N 76 -0.4157 14.01 ; qtot 0.5843 77 H 5 VAL H 77 0.2719 1.008 ; qtot 0.8562 78 CT 5 VAL CA 78 -0.0875 12.01 ; qtot 0.7687 79 H1 5 VAL HA 79 0.0969 1.008 ; qtot 0.8656 80 CT 5 VAL CB 80 0.2985 12.01 ; qtot 1.164 81 HC 5 VAL HB 81 -0.0297 1.008 ; qtot 1.134 82 CT 5 VAL CG1 82 -0.3192 12.01 ; qtot 0.8152 83 HC 5 VAL HG11 83 0.0791 1.008 ; qtot 0.8943 84 HC 5 VAL HG12 84 0.0791 1.008 ; qtot 0.9734 85 HC 5 VAL HG13 85 0.0791 1.008 ; qtot 1.053 86 CT 5 VAL CG2 86 -0.3192 12.01 ; qtot 0.7333 87 HC 5 VAL HG21 87 0.0791 1.008 ; qtot 0.8124 88 HC 5 VAL HG22 88 0.0791 1.008 ; qtot 0.8915 89 HC 5 VAL HG23 89 0.0791 1.008 ; qtot 0.9706 90 C 5 VAL C 90 0.5973 12.01 ; qtot 1.568 91 O 5 VAL O 91 -0.5679 16 ; qtot 1 ; residue 6 LYS rtp LYS q +1.0 92 N 6 LYS N 92 -0.3479 14.01 ; qtot 0.6521 93 H 6 LYS H 93 0.2747 1.008 ; qtot 0.9268 94 CT 6 LYS CA 94 -0.24 12.01 ; qtot 0.6868 95 H1 6 LYS HA 95 0.1426 1.008 ; qtot 0.8294 96 CT 6 LYS CB 96 -0.0094 12.01 ; qtot 0.82 97 HC 6 LYS HB1 97 0.0362 1.008 ; qtot 0.8562 98 HC 6 LYS HB2 98 0.0362 1.008 ; qtot 0.8924 99 CT 6 LYS CG 99 0.0187 12.01 ; qtot 0.9111 100 HC 6 LYS HG1 100 0.0103 1.008 ; qtot 0.9214 101 HC 6 LYS HG2 101 0.0103 1.008 ; qtot 0.9317 102 CT 6 LYS CD 102 -0.0479 12.01 ; qtot 0.8838 103 HC 6 LYS HD1 103 0.0621 1.008 ; qtot 0.9459 104 HC 6 LYS HD2 104 0.0621 1.008 ; qtot 1.008 105 CT 6 LYS CE 105 -0.0143 12.01 ; qtot 0.9937 106 HP 6 LYS HE1 106 0.1135 1.008 ; qtot 1.107 107 HP 6 LYS HE2 107 0.1135 1.008 ; qtot 1.221 108 N3 6 LYS NZ 108 -0.3854 14.01 ; qtot 0.8353 109 H 6 LYS HZ1 109 0.34 1.008 ; qtot 1.175 110 H 6 LYS HZ2 110 0.34 1.008 ; qtot 1.515 111 H 6 LYS HZ3 111 0.34 1.008 ; qtot 1.855 112 C 6 LYS C 112 0.7341 12.01 ; qtot 2.589 113 O 6 LYS O 113 -0.5894 16 ; qtot 2 ; residue 7 THR rtp THR q 0.0 114 N 7 THR N 114 -0.4157 14.01 ; qtot 1.584 115 H 7 THR H 115 0.2719 1.008 ; qtot 1.856 116 CT 7 THR CA 116 -0.0389 12.01 ; qtot 1.817 117 H1 7 THR HA 117 0.1007 1.008 ; qtot 1.918 118 CT 7 THR CB 118 0.3654 12.01 ; qtot 2.283 119 H1 7 THR HB 119 0.0043 1.008 ; qtot 2.288 120 CT 7 THR CG2 120 -0.2438 12.01 ; qtot 2.044 121 HC 7 THR HG21 121 0.0642 1.008 ; qtot 2.108 122 HC 7 THR HG22 122 0.0642 1.008 ; qtot 2.172 123 HC 7 THR HG23 123 0.0642 1.008 ; qtot 2.236 124 OH 7 THR OG1 124 -0.6761 16 ; qtot 1.56 125 HO 7 THR HG1 125 0.4102 1.008 ; qtot 1.971 126 C 7 THR C 126 0.5973 12.01 ; qtot 2.568 127 O 7 THR O 127 -0.5679 16 ; qtot 2 ; residue 8 LEU rtp LEU q 0.0 128 N 8 LEU N 128 -0.4157 14.01 ; qtot 1.584 129 H 8 LEU H 129 0.2719 1.008 ; qtot 1.856 130 CT 8 LEU CA 130 -0.0518 12.01 ; qtot 1.804 131 H1 8 LEU HA 131 0.0922 1.008 ; qtot 1.897 132 CT 8 LEU CB 132 -0.1102 12.01 ; qtot 1.786 133 HC 8 LEU HB1 133 0.0457 1.008 ; qtot 1.832 134 HC 8 LEU HB2 134 0.0457 1.008 ; qtot 1.878 135 CT 8 LEU CG 135 0.3531 12.01 ; qtot 2.231 136 HC 8 LEU HG 136 -0.0361 1.008 ; qtot 2.195 137 CT 8 LEU CD1 137 -0.4121 12.01 ; qtot 1.783 138 HC 8 LEU HD11 138 0.1 1.008 ; qtot 1.883 139 HC 8 LEU HD12 139 0.1 1.008 ; qtot 1.983 140 HC 8 LEU HD13 140 0.1 1.008 ; qtot 2.083 141 CT 8 LEU CD2 141 -0.4121 12.01 ; qtot 1.671 142 HC 8 LEU HD21 142 0.1 1.008 ; qtot 1.771 143 HC 8 LEU HD22 143 0.1 1.008 ; qtot 1.871 144 HC 8 LEU HD23 144 0.1 1.008 ; qtot 1.971 145 C 8 LEU C 145 0.5973 12.01 ; qtot 2.568 146 O 8 LEU O 146 -0.5679 16 ; qtot 2 ; residue 9 THR rtp THR q 0.0 147 N 9 THR N 147 -0.4157 14.01 ; qtot 1.584 148 H 9 THR H 148 0.2719 1.008 ; qtot 1.856 149 CT 9 THR CA 149 -0.0389 12.01 ; qtot 1.817 150 H1 9 THR HA 150 0.1007 1.008 ; qtot 1.918 151 CT 9 THR CB 151 0.3654 12.01 ; qtot 2.283 152 H1 9 THR HB 152 0.0043 1.008 ; qtot 2.288 153 CT 9 THR CG2 153 -0.2438 12.01 ; qtot 2.044 154 HC 9 THR HG21 154 0.0642 1.008 ; qtot 2.108 155 HC 9 THR HG22 155 0.0642 1.008 ; qtot 2.172 156 HC 9 THR HG23 156 0.0642 1.008 ; qtot 2.237 157 OH 9 THR OG1 157 -0.6761 16 ; qtot 1.56 158 HO 9 THR HG1 158 0.4102 1.008 ; qtot 1.971 159 C 9 THR C 159 0.5973 12.01 ; qtot 2.568 160 O 9 THR O 160 -0.5679 16 ; qtot 2 ; residue 10 GLY rtp CGLY q -1.0 161 N 10 GLY N 161 -0.3821 14.01 ; qtot 1.618 162 H 10 GLY H 162 0.2681 1.008 ; qtot 1.886 163 CT 10 GLY CA 163 -0.2493 12.01 ; qtot 1.637 164 H1 10 GLY HA1 164 0.1056 1.008 ; qtot 1.742 165 H1 10 GLY HA2 165 0.1056 1.008 ; qtot 1.848 166 C 10 GLY C 166 0.7231 12.01 ; qtot 2.571 167 O2 10 GLY OC1 167 -0.7855 16 ; qtot 1.785 168 O2 10 GLY OC2 168 -0.7855 16 ; qtot 1 [ distance_restraints ] ; i j type index type' lo up1 up2 fac 6 8 1 1 1 0.3 0.5 0.6 1.0 6 9 1 1 1 0.3 0.5 0.6 1.0 6 11 1 2 1 0.25 0.35 0.5 2.0 6 12 1 2 1 0.25 0.35 0.5 2.0 80 87 1 3 1 0.3 0.6 0.8 1.0 80 88 1 3 1 0.3 0.6 0.8 1.0 80 89 1 3 1 0.3 0.6 0.8 1.0 [ bonds ] ; ai aj funct c0 c1 c2 c3 1 2 1 1 3 1 1 4 1 1 5 1 5 6 1 5 7 1 5 18 1 7 8 1 7 9 1 7 10 1 10 11 1 10 12 1 10 13 1 13 14 1 14 15 1 14 16 1 14 17 1 18 19 1 18 20 1 20 21 1 20 22 1 22 23 1 22 24 1 22 35 1 24 25 1 24 26 1 24 27 1 27 28 1 27 29 1 27 30 1 30 31 1 30 32 1 32 33 1 32 34 1 35 36 1 35 37 1 37 38 1 37 39 1 39 40 1 39 41 1 39 54 1 41 42 1 41 43 1 41 47 1 43 44 1 43 45 1 43 46 1 47 48 1 47 49 1 47 50 1 50 51 1 50 52 1 50 53 1 54 55 1 54 56 1 56 57 1 56 58 1 58 59 1 58 60 1 58 74 1 60 61 1 60 62 1 60 63 1 63 64 1 63 72 1 64 65 1 64 66 1 66 67 1 66 68 1 68 69 1 68 70 1 70 71 1 70 72 1 72 73 1 74 75 1 74 76 1 76 77 1 76 78 1 78 79 1 78 80 1 78 90 1 80 81 1 80 82 1 80 86 1 82 83 1 82 84 1 82 85 1 86 87 1 86 88 1 86 89 1 90 91 1 90 92 1 92 93 1 92 94 1 94 95 1 94 96 1 94 112 1 96 97 1 96 98 1 96 99 1 99 100 1 99 101 1 99 102 1 102 103 1 102 104 1 102 105 1 105 106 1 105 107 1 105 108 1 108 109 1 108 110 1 108 111 1 112 113 1 112 114 1 114 115 1 114 116 1 116 117 1 116 118 1 116 126 1 118 119 1 118 120 1 118 124 1 120 121 1 120 122 1 120 123 1 124 125 1 126 127 1 126 128 1 128 129 1 128 130 1 130 131 1 130 132 1 130 145 1 132 133 1 132 134 1 132 135 1 135 136 1 135 137 1 135 141 1 137 138 1 137 139 1 137 140 1 141 142 1 141 143 1 141 144 1 145 146 1 145 147 1 147 148 1 147 149 1 149 150 1 149 151 1 149 159 1 151 152 1 151 153 1 151 157 1 153 154 1 153 155 1 153 156 1 157 158 1 159 160 1 159 161 1 161 162 1 161 163 1 163 164 1 163 165 1 163 166 1 166 167 1 166 168 1 [ pairs ] ; ai aj funct c0 c1 c2 c3 1 8 1 1 9 1 1 10 1 1 19 1 1 20 1 2 6 1 2 7 1 2 18 1 3 6 1 3 7 1 3 18 1 4 6 1 4 7 1 4 18 1 5 11 1 5 12 1 5 13 1 5 21 1 5 22 1 6 8 1 6 9 1 6 10 1 6 19 1 6 20 1 7 14 1 7 19 1 7 20 1 8 11 1 8 12 1 8 13 1 8 18 1 9 11 1 9 12 1 9 13 1 9 18 1 10 15 1 10 16 1 10 17 1 10 18 1 11 14 1 12 14 1 18 23 1 18 24 1 18 35 1 19 21 1 19 22 1 20 25 1 20 26 1 20 27 1 20 36 1 20 37 1 21 23 1 21 24 1 21 35 1 22 28 1 22 29 1 22 30 1 22 38 1 22 39 1 23 25 1 23 26 1 23 27 1 23 36 1 23 37 1 24 31 1 24 32 1 24 36 1 24 37 1 25 28 1 25 29 1 25 30 1 25 35 1 26 28 1 26 29 1 26 30 1 26 35 1 27 33 1 27 34 1 27 35 1 28 31 1 28 32 1 29 31 1 29 32 1 31 33 1 31 34 1 35 40 1 35 41 1 35 54 1 36 38 1 36 39 1 37 42 1 37 43 1 37 47 1 37 55 1 37 56 1 38 40 1 38 41 1 38 54 1 39 44 1 39 45 1 39 46 1 39 48 1 39 49 1 39 50 1 39 57 1 39 58 1 40 42 1 40 43 1 40 47 1 40 55 1 40 56 1 41 51 1 41 52 1 41 53 1 41 55 1 41 56 1 42 44 1 42 45 1 42 46 1 42 48 1 42 49 1 42 50 1 42 54 1 43 48 1 43 49 1 43 50 1 43 54 1 44 47 1 45 47 1 46 47 1 47 54 1 48 51 1 48 52 1 48 53 1 49 51 1 49 52 1 49 53 1 54 59 1 54 60 1 54 74 1 55 57 1 55 58 1 56 61 1 56 62 1 56 63 1 56 75 1 56 76 1 57 59 1 57 60 1 57 74 1 58 64 1 58 72 1 58 77 1 58 78 1 59 61 1 59 62 1 59 63 1 59 75 1 59 76 1 60 65 1 60 66 1 60 70 1 60 73 1 60 75 1 60 76 1 61 64 1 61 72 1 61 74 1 62 64 1 62 72 1 62 74 1 63 67 1 63 68 1 63 71 1 63 74 1 64 69 1 64 70 1 64 73 1 65 67 1 65 68 1 65 72 1 66 71 1 66 72 1 67 69 1 67 70 1 68 73 1 69 71 1 69 72 1 71 73 1 74 79 1 74 80 1 74 90 1 75 77 1 75 78 1 76 81 1 76 82 1 76 86 1 76 91 1 76 92 1 77 79 1 77 80 1 77 90 1 78 83 1 78 84 1 78 85 1 78 87 1 78 88 1 78 89 1 78 93 1 78 94 1 79 81 1 79 82 1 79 86 1 79 91 1 79 92 1 80 91 1 80 92 1 81 83 1 81 84 1 81 85 1 81 87 1 81 88 1 81 89 1 81 90 1 82 87 1 82 88 1 82 89 1 82 90 1 83 86 1 84 86 1 85 86 1 86 90 1 90 95 1 90 96 1 90 112 1 91 93 1 91 94 1 92 97 1 92 98 1 92 99 1 92 113 1 92 114 1 93 95 1 93 96 1 93 112 1 94 100 1 94 101 1 94 102 1 94 115 1 94 116 1 95 97 1 95 98 1 95 99 1 95 113 1 95 114 1 96 103 1 96 104 1 96 105 1 96 113 1 96 114 1 97 100 1 97 101 1 97 102 1 97 112 1 98 100 1 98 101 1 98 102 1 98 112 1 99 106 1 99 107 1 99 108 1 99 112 1 100 103 1 100 104 1 100 105 1 101 103 1 101 104 1 101 105 1 102 109 1 102 110 1 102 111 1 103 106 1 103 107 1 103 108 1 104 106 1 104 107 1 104 108 1 106 109 1 106 110 1 106 111 1 107 109 1 107 110 1 107 111 1 112 117 1 112 118 1 112 126 1 113 115 1 113 116 1 114 119 1 114 120 1 114 124 1 114 127 1 114 128 1 115 117 1 115 118 1 115 126 1 116 121 1 116 122 1 116 123 1 116 125 1 116 129 1 116 130 1 117 119 1 117 120 1 117 124 1 117 127 1 117 128 1 118 127 1 118 128 1 119 121 1 119 122 1 119 123 1 119 125 1 119 126 1 120 125 1 120 126 1 121 124 1 122 124 1 123 124 1 124 126 1 126 131 1 126 132 1 126 145 1 127 129 1 127 130 1 128 133 1 128 134 1 128 135 1 128 146 1 128 147 1 129 131 1 129 132 1 129 145 1 130 136 1 130 137 1 130 141 1 130 148 1 130 149 1 131 133 1 131 134 1 131 135 1 131 146 1 131 147 1 132 138 1 132 139 1 132 140 1 132 142 1 132 143 1 132 144 1 132 146 1 132 147 1 133 136 1 133 137 1 133 141 1 133 145 1 134 136 1 134 137 1 134 141 1 134 145 1 135 145 1 136 138 1 136 139 1 136 140 1 136 142 1 136 143 1 136 144 1 137 142 1 137 143 1 137 144 1 138 141 1 139 141 1 140 141 1 145 150 1 145 151 1 145 159 1 146 148 1 146 149 1 147 152 1 147 153 1 147 157 1 147 160 1 147 161 1 148 150 1 148 151 1 148 159 1 149 154 1 149 155 1 149 156 1 149 158 1 149 162 1 149 163 1 150 152 1 150 153 1 150 157 1 150 160 1 150 161 1 151 160 1 151 161 1 152 154 1 152 155 1 152 156 1 152 158 1 152 159 1 153 158 1 153 159 1 154 157 1 155 157 1 156 157 1 157 159 1 159 164 1 159 165 1 159 166 1 160 162 1 160 163 1 161 167 1 161 168 1 162 164 1 162 165 1 162 166 1 164 167 1 164 168 1 165 167 1 165 168 1 [ angles ] ; ai aj ak funct c0 c1 c2 c3 2 1 3 1 2 1 4 1 2 1 5 1 3 1 4 1 3 1 5 1 4 1 5 1 1 5 6 1 1 5 7 1 1 5 18 1 6 5 7 1 6 5 18 1 7 5 18 1 5 7 8 1 5 7 9 1 5 7 10 1 8 7 9 1 8 7 10 1 9 7 10 1 7 10 11 1 7 10 12 1 7 10 13 1 11 10 12 1 11 10 13 1 12 10 13 1 10 13 14 1 13 14 15 1 13 14 16 1 13 14 17 1 15 14 16 1 15 14 17 1 16 14 17 1 5 18 19 1 5 18 20 1 19 18 20 1 18 20 21 1 18 20 22 1 21 20 22 1 20 22 23 1 20 22 24 1 20 22 35 1 23 22 24 1 23 22 35 1 24 22 35 1 22 24 25 1 22 24 26 1 22 24 27 1 25 24 26 1 25 24 27 1 26 24 27 1 24 27 28 1 24 27 29 1 24 27 30 1 28 27 29 1 28 27 30 1 29 27 30 1 27 30 31 1 27 30 32 1 31 30 32 1 30 32 33 1 30 32 34 1 33 32 34 1 22 35 36 1 22 35 37 1 36 35 37 1 35 37 38 1 35 37 39 1 38 37 39 1 37 39 40 1 37 39 41 1 37 39 54 1 40 39 41 1 40 39 54 1 41 39 54 1 39 41 42 1 39 41 43 1 39 41 47 1 42 41 43 1 42 41 47 1 43 41 47 1 41 43 44 1 41 43 45 1 41 43 46 1 44 43 45 1 44 43 46 1 45 43 46 1 41 47 48 1 41 47 49 1 41 47 50 1 48 47 49 1 48 47 50 1 49 47 50 1 47 50 51 1 47 50 52 1 47 50 53 1 51 50 52 1 51 50 53 1 52 50 53 1 39 54 55 1 39 54 56 1 55 54 56 1 54 56 57 1 54 56 58 1 57 56 58 1 56 58 59 1 56 58 60 1 56 58 74 1 59 58 60 1 59 58 74 1 60 58 74 1 58 60 61 1 58 60 62 1 58 60 63 1 61 60 62 1 61 60 63 1 62 60 63 1 60 63 64 1 60 63 72 1 64 63 72 1 63 64 65 1 63 64 66 1 65 64 66 1 64 66 67 1 64 66 68 1 67 66 68 1 66 68 69 1 66 68 70 1 69 68 70 1 68 70 71 1 68 70 72 1 71 70 72 1 63 72 70 1 63 72 73 1 70 72 73 1 58 74 75 1 58 74 76 1 75 74 76 1 74 76 77 1 74 76 78 1 77 76 78 1 76 78 79 1 76 78 80 1 76 78 90 1 79 78 80 1 79 78 90 1 80 78 90 1 78 80 81 1 78 80 82 1 78 80 86 1 81 80 82 1 81 80 86 1 82 80 86 1 80 82 83 1 80 82 84 1 80 82 85 1 83 82 84 1 83 82 85 1 84 82 85 1 80 86 87 1 80 86 88 1 80 86 89 1 87 86 88 1 87 86 89 1 88 86 89 1 78 90 91 1 78 90 92 1 91 90 92 1 90 92 93 1 90 92 94 1 93 92 94 1 92 94 95 1 92 94 96 1 92 94 112 1 95 94 96 1 95 94 112 1 96 94 112 1 94 96 97 1 94 96 98 1 94 96 99 1 97 96 98 1 97 96 99 1 98 96 99 1 96 99 100 1 96 99 101 1 96 99 102 1 100 99 101 1 100 99 102 1 101 99 102 1 99 102 103 1 99 102 104 1 99 102 105 1 103 102 104 1 103 102 105 1 104 102 105 1 102 105 106 1 102 105 107 1 102 105 108 1 106 105 107 1 106 105 108 1 107 105 108 1 105 108 109 1 105 108 110 1 105 108 111 1 109 108 110 1 109 108 111 1 110 108 111 1 94 112 113 1 94 112 114 1 113 112 114 1 112 114 115 1 112 114 116 1 115 114 116 1 114 116 117 1 114 116 118 1 114 116 126 1 117 116 118 1 117 116 126 1 118 116 126 1 116 118 119 1 116 118 120 1 116 118 124 1 119 118 120 1 119 118 124 1 120 118 124 1 118 120 121 1 118 120 122 1 118 120 123 1 121 120 122 1 121 120 123 1 122 120 123 1 118 124 125 1 116 126 127 1 116 126 128 1 127 126 128 1 126 128 129 1 126 128 130 1 129 128 130 1 128 130 131 1 128 130 132 1 128 130 145 1 131 130 132 1 131 130 145 1 132 130 145 1 130 132 133 1 130 132 134 1 130 132 135 1 133 132 134 1 133 132 135 1 134 132 135 1 132 135 136 1 132 135 137 1 132 135 141 1 136 135 137 1 136 135 141 1 137 135 141 1 135 137 138 1 135 137 139 1 135 137 140 1 138 137 139 1 138 137 140 1 139 137 140 1 135 141 142 1 135 141 143 1 135 141 144 1 142 141 143 1 142 141 144 1 143 141 144 1 130 145 146 1 130 145 147 1 146 145 147 1 145 147 148 1 145 147 149 1 148 147 149 1 147 149 150 1 147 149 151 1 147 149 159 1 150 149 151 1 150 149 159 1 151 149 159 1 149 151 152 1 149 151 153 1 149 151 157 1 152 151 153 1 152 151 157 1 153 151 157 1 151 153 154 1 151 153 155 1 151 153 156 1 154 153 155 1 154 153 156 1 155 153 156 1 151 157 158 1 149 159 160 1 149 159 161 1 160 159 161 1 159 161 162 1 159 161 163 1 162 161 163 1 161 163 164 1 161 163 165 1 161 163 166 1 164 163 165 1 164 163 166 1 165 163 166 1 163 166 167 1 163 166 168 1 167 166 168 1 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 2 1 5 6 9 2 1 5 7 9 2 1 5 18 9 3 1 5 6 9 3 1 5 7 9 3 1 5 18 9 4 1 5 6 9 4 1 5 7 9 4 1 5 18 9 1 5 7 8 9 1 5 7 9 9 1 5 7 10 9 6 5 7 8 9 6 5 7 9 9 6 5 7 10 9 18 5 7 8 9 18 5 7 9 9 18 5 7 10 9 1 5 18 19 9 1 5 18 20 9 6 5 18 19 9 6 5 18 20 9 7 5 18 19 9 7 5 18 20 9 5 7 10 11 9 5 7 10 12 9 5 7 10 13 9 8 7 10 11 9 8 7 10 12 9 8 7 10 13 9 9 7 10 11 9 9 7 10 12 9 9 7 10 13 9 7 10 13 14 9 11 10 13 14 9 12 10 13 14 9 10 13 14 15 9 10 13 14 16 9 10 13 14 17 9 5 18 20 21 9 5 18 20 22 9 19 18 20 21 9 19 18 20 22 9 18 20 22 23 9 18 20 22 24 9 18 20 22 35 9 21 20 22 23 9 21 20 22 24 9 21 20 22 35 9 20 22 24 25 9 20 22 24 26 9 20 22 24 27 9 23 22 24 25 9 23 22 24 26 9 23 22 24 27 9 35 22 24 25 9 35 22 24 26 9 35 22 24 27 9 20 22 35 36 9 20 22 35 37 9 23 22 35 36 9 23 22 35 37 9 24 22 35 36 9 24 22 35 37 9 22 24 27 28 9 22 24 27 29 9 22 24 27 30 9 25 24 27 28 9 25 24 27 29 9 25 24 27 30 9 26 24 27 28 9 26 24 27 29 9 26 24 27 30 9 24 27 30 31 9 24 27 30 32 9 28 27 30 31 9 28 27 30 32 9 29 27 30 31 9 29 27 30 32 9 27 30 32 33 9 27 30 32 34 9 31 30 32 33 9 31 30 32 34 9 22 35 37 38 9 22 35 37 39 9 36 35 37 38 9 36 35 37 39 9 35 37 39 40 9 35 37 39 41 9 35 37 39 54 9 38 37 39 40 9 38 37 39 41 9 38 37 39 54 9 37 39 41 43 9 torsion_ILE_N_CA_CB_CG2_mult1 37 39 41 43 9 torsion_ILE_N_CA_CB_CG2_mult2 37 39 41 42 9 37 39 41 47 9 40 39 41 42 9 40 39 41 43 9 40 39 41 47 9 54 39 41 42 9 54 39 41 43 9 54 39 41 47 9 37 39 54 55 9 37 39 54 56 9 40 39 54 55 9 40 39 54 56 9 41 39 54 55 9 41 39 54 56 9 39 41 43 44 9 39 41 43 45 9 39 41 43 46 9 42 41 43 44 9 42 41 43 45 9 42 41 43 46 9 47 41 43 44 9 47 41 43 45 9 47 41 43 46 9 39 41 47 48 9 39 41 47 49 9 39 41 47 50 9 42 41 47 48 9 42 41 47 49 9 42 41 47 50 9 43 41 47 48 9 43 41 47 49 9 43 41 47 50 9 41 47 50 51 9 41 47 50 52 9 41 47 50 53 9 48 47 50 51 9 48 47 50 52 9 48 47 50 53 9 49 47 50 51 9 49 47 50 52 9 49 47 50 53 9 39 54 56 57 9 39 54 56 58 9 55 54 56 57 9 55 54 56 58 9 54 56 58 59 9 54 56 58 60 9 54 56 58 74 9 57 56 58 59 9 57 56 58 60 9 57 56 58 74 9 56 58 60 61 9 56 58 60 62 9 56 58 60 63 9 59 58 60 61 9 59 58 60 62 9 59 58 60 63 9 74 58 60 61 9 74 58 60 62 9 74 58 60 63 9 56 58 74 75 9 56 58 74 76 9 59 58 74 75 9 59 58 74 76 9 60 58 74 75 9 60 58 74 76 9 58 60 63 64 9 58 60 63 72 9 61 60 63 64 9 61 60 63 72 9 62 60 63 64 9 62 60 63 72 9 60 63 64 65 9 60 63 64 66 9 72 63 64 65 9 72 63 64 66 9 60 63 72 70 9 60 63 72 73 9 64 63 72 70 9 64 63 72 73 9 63 64 66 67 9 63 64 66 68 9 65 64 66 67 9 65 64 66 68 9 64 66 68 69 9 64 66 68 70 9 67 66 68 69 9 67 66 68 70 9 66 68 70 71 9 66 68 70 72 9 69 68 70 71 9 69 68 70 72 9 68 70 72 63 9 68 70 72 73 9 71 70 72 63 9 71 70 72 73 9 58 74 76 77 9 58 74 76 78 9 75 74 76 77 9 75 74 76 78 9 74 76 78 79 9 74 76 78 80 9 74 76 78 90 9 77 76 78 79 9 77 76 78 80 9 77 76 78 90 9 76 78 80 81 9 76 78 80 82 9 76 78 80 86 9 79 78 80 81 9 79 78 80 82 9 79 78 80 86 9 90 78 80 81 9 90 78 80 82 9 90 78 80 86 9 76 78 90 91 9 76 78 90 92 9 79 78 90 91 9 79 78 90 92 9 80 78 90 91 9 80 78 90 92 9 78 80 82 83 9 78 80 82 84 9 78 80 82 85 9 81 80 82 83 9 81 80 82 84 9 81 80 82 85 9 86 80 82 83 9 86 80 82 84 9 86 80 82 85 9 78 80 86 87 9 78 80 86 88 9 78 80 86 89 9 81 80 86 87 9 81 80 86 88 9 81 80 86 89 9 82 80 86 87 9 82 80 86 88 9 82 80 86 89 9 78 90 92 93 9 78 90 92 94 9 91 90 92 93 9 91 90 92 94 9 90 92 94 95 9 90 92 94 96 9 90 92 94 112 9 93 92 94 95 9 93 92 94 96 9 93 92 94 112 9 92 94 96 97 9 92 94 96 98 9 92 94 96 99 9 95 94 96 97 9 95 94 96 98 9 95 94 96 99 9 112 94 96 97 9 112 94 96 98 9 112 94 96 99 9 92 94 112 113 9 92 94 112 114 9 95 94 112 113 9 95 94 112 114 9 96 94 112 113 9 96 94 112 114 9 94 96 99 100 9 94 96 99 101 9 94 96 99 102 9 97 96 99 100 9 97 96 99 101 9 97 96 99 102 9 98 96 99 100 9 98 96 99 101 9 98 96 99 102 9 96 99 102 103 9 96 99 102 104 9 96 99 102 105 9 100 99 102 103 9 100 99 102 104 9 100 99 102 105 9 101 99 102 103 9 101 99 102 104 9 101 99 102 105 9 99 102 105 106 9 99 102 105 107 9 99 102 105 108 9 103 102 105 106 9 103 102 105 107 9 103 102 105 108 9 104 102 105 106 9 104 102 105 107 9 104 102 105 108 9 102 105 108 109 9 102 105 108 110 9 102 105 108 111 9 106 105 108 109 9 106 105 108 110 9 106 105 108 111 9 107 105 108 109 9 107 105 108 110 9 107 105 108 111 9 94 112 114 115 9 94 112 114 116 9 113 112 114 115 9 113 112 114 116 9 112 114 116 117 9 112 114 116 118 9 112 114 116 126 9 115 114 116 117 9 115 114 116 118 9 115 114 116 126 9 114 116 118 119 9 114 116 118 120 9 114 116 118 124 9 117 116 118 119 9 117 116 118 120 9 117 116 118 124 9 126 116 118 119 9 126 116 118 120 9 126 116 118 124 9 114 116 126 127 9 114 116 126 128 9 117 116 126 127 9 117 116 126 128 9 118 116 126 127 9 118 116 126 128 9 116 118 120 121 9 116 118 120 122 9 116 118 120 123 9 119 118 120 121 9 119 118 120 122 9 119 118 120 123 9 124 118 120 121 9 124 118 120 122 9 124 118 120 123 9 116 118 124 125 9 119 118 124 125 9 120 118 124 125 9 116 126 128 129 9 116 126 128 130 9 127 126 128 129 9 127 126 128 130 9 126 128 130 131 9 126 128 130 132 9 126 128 130 145 9 129 128 130 131 9 129 128 130 132 9 129 128 130 145 9 145 130 132 135 9 torsion_LEU_C_CA_CB_CG_mult3 145 130 132 135 9 torsion_LEU_C_CA_CB_CG_mult1 145 130 132 135 9 torsion_LEU_C_CA_CB_CG_mult2 128 130 132 133 9 128 130 132 134 9 128 130 132 135 9 131 130 132 133 9 131 130 132 134 9 131 130 132 135 9 145 130 132 133 9 145 130 132 134 9 128 130 145 146 9 128 130 145 147 9 131 130 145 146 9 131 130 145 147 9 132 130 145 146 9 132 130 145 147 9 130 132 135 136 9 130 132 135 137 9 130 132 135 141 9 133 132 135 136 9 133 132 135 137 9 133 132 135 141 9 134 132 135 136 9 134 132 135 137 9 134 132 135 141 9 132 135 137 138 9 132 135 137 139 9 132 135 137 140 9 136 135 137 138 9 136 135 137 139 9 136 135 137 140 9 141 135 137 138 9 141 135 137 139 9 141 135 137 140 9 132 135 141 142 9 132 135 141 143 9 132 135 141 144 9 136 135 141 142 9 136 135 141 143 9 136 135 141 144 9 137 135 141 142 9 137 135 141 143 9 137 135 141 144 9 130 145 147 148 9 130 145 147 149 9 146 145 147 148 9 146 145 147 149 9 145 147 149 150 9 145 147 149 151 9 145 147 149 159 9 148 147 149 150 9 148 147 149 151 9 148 147 149 159 9 147 149 151 152 9 147 149 151 153 9 147 149 151 157 9 150 149 151 152 9 150 149 151 153 9 150 149 151 157 9 159 149 151 152 9 159 149 151 153 9 159 149 151 157 9 147 149 159 160 9 147 149 159 161 9 150 149 159 160 9 150 149 159 161 9 151 149 159 160 9 151 149 159 161 9 149 151 153 154 9 149 151 153 155 9 149 151 153 156 9 152 151 153 154 9 152 151 153 155 9 152 151 153 156 9 157 151 153 154 9 157 151 153 155 9 157 151 153 156 9 149 151 157 158 9 152 151 157 158 9 153 151 157 158 9 149 159 161 162 9 149 159 161 163 9 160 159 161 162 9 160 159 161 163 9 159 161 163 164 9 159 161 163 165 9 159 161 163 166 9 162 161 163 164 9 162 161 163 165 9 162 161 163 166 9 161 163 166 167 9 161 163 166 168 9 164 163 166 167 9 164 163 166 168 9 165 163 166 167 9 165 163 166 168 9 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 5 20 18 19 4 18 22 20 21 4 22 37 35 36 4 27 32 30 31 4 30 33 32 34 4 35 39 37 38 4 39 56 54 55 4 54 58 56 57 4 58 76 74 75 4 60 63 72 64 4 63 66 64 65 4 63 70 72 73 4 64 68 66 67 4 66 70 68 69 4 68 72 70 71 4 74 78 76 77 4 78 92 90 91 4 90 94 92 93 4 94 114 112 113 4 112 116 114 115 4 116 128 126 127 4 126 130 128 129 4 130 147 145 146 4 145 149 147 148 4 149 161 159 160 4 159 163 161 162 4 163 167 166 168 4 ; Include water topology #include "amber99sb-ildn.ff/tip3p.itp" #ifdef POSRES_WATER ; Position restraint for each water oxygen [ position_restraints ] ; i funct fcx fcy fcz 1 1 1000 1000 1000 #endif ; Include topology for ions #include "amber99sb-ildn.ff/ions.itp" [ system ] ; Name UBIQUITIN t= 0.00000 [ molecules ] ; Compound #mols Protein_chain_A 1 regressiontests-2026.2/complex/ethyleenglycol/000077500000000000000000000000001510733302300215435ustar00rootroot00000000000000regressiontests-2026.2/complex/ethyleenglycol/conf.gro000066400000000000000000002075031510733302300232100ustar00rootroot00000000000000ethylene glycol 1542 1SOL He1 1 1.878 2.994 1.333 1SOL Oe2 2 1.784 3.000 1.343 1SOL Ce3 3 1.754 3.124 1.406 1SOL Ce4 4 1.675 3.095 1.534 1SOL Oe5 5 1.625 2.962 1.528 1SOL He6 6 1.531 2.970 1.539 2SOL He1 7 3.111 1.552 2.348 2SOL Oe2 8 3.101 1.576 2.439 2SOL Ce3 9 3.202 1.503 2.510 2SOL Ce4 10 3.135 1.421 2.620 2SOL Oe5 11 3.169 1.481 2.745 2SOL He6 12 3.210 1.417 2.801 3SOL He1 13 1.745 1.684 1.218 3SOL Oe2 14 1.667 1.689 1.272 3SOL Ce3 15 1.589 1.587 1.209 3SOL Ce4 16 1.592 1.461 1.296 3SOL Oe5 17 1.483 1.461 1.389 3SOL He6 18 1.527 1.445 1.471 4SOL He1 19 1.793 1.311 0.615 4SOL Oe2 20 1.789 1.344 0.704 4SOL Ce3 21 1.658 1.399 0.722 4SOL Ce4 22 1.664 1.551 0.744 4SOL Oe5 23 1.700 1.569 0.881 4SOL He6 24 1.724 1.493 0.931 5SOL He1 25 0.723 2.083 2.384 5SOL Oe2 26 0.728 2.146 2.455 5SOL Ce3 27 0.868 2.165 2.479 5SOL Ce4 28 0.891 2.133 2.627 5SOL Oe5 29 0.765 2.146 2.694 5SOL He6 30 0.780 2.212 2.760 6SOL He1 31 0.632 2.026 2.634 6SOL Oe2 32 0.564 1.960 2.637 6SOL Ce3 33 0.449 2.019 2.576 6SOL Ce4 34 0.340 2.022 2.683 6SOL Oe5 35 0.251 1.913 2.661 6SOL He6 36 0.169 1.957 2.643 7SOL He1 37 0.777 1.076 1.462 7SOL Oe2 38 0.713 1.121 1.410 7SOL Ce3 39 0.776 1.247 1.385 7SOL Ce4 40 0.695 1.350 1.464 7SOL Oe5 41 0.598 1.272 1.535 7SOL He6 42 0.627 1.278 1.624 8SOL He1 43 1.595 1.066 2.574 8SOL Oe2 44 1.510 1.102 2.555 8SOL Ce3 45 1.426 1.073 2.667 8SOL Ce4 46 1.298 1.002 2.621 8SOL Oe5 47 1.313 0.937 2.495 8SOL He6 48 1.290 0.848 2.518 9SOL He1 49 1.755 0.862 0.468 9SOL Oe2 50 1.713 0.886 0.387 9SOL Ce3 51 1.620 0.781 0.359 9SOL Ce4 52 1.483 0.849 0.364 9SOL Oe5 53 1.507 0.976 0.425 9SOL He6 54 1.570 0.955 0.493 10SOL He1 55 2.649 2.019 0.404 10SOL Oe2 56 2.701 1.940 0.403 10SOL Ce3 57 2.798 1.948 0.508 10SOL Ce4 58 2.781 1.821 0.592 10SOL Oe5 59 2.665 1.752 0.544 10SOL He6 60 2.614 1.744 0.622 11SOL He1 61 0.444 0.930 1.171 11SOL Oe2 62 0.360 0.892 1.191 11SOL Ce3 63 0.274 1.003 1.214 11SOL Ce4 64 0.228 0.993 1.359 11SOL Oe5 65 0.295 0.883 1.421 11SOL He6 66 0.349 0.925 1.486 12SOL He1 67 3.205 3.144 1.035 12SOL Oe2 68 3.294 3.162 1.060 12SOL Ce3 69 3.308 3.298 1.020 12SOL Ce4 70 3.340 3.382 1.144 12SOL Oe5 71 3.374 3.291 1.249 12SOL He6 72 3.307 3.301 1.315 13SOL He1 73 1.121 2.381 0.133 13SOL Oe2 74 1.204 2.397 0.175 13SOL Ce3 75 1.174 2.497 0.272 13SOL Ce4 76 1.208 2.434 0.407 13SOL Oe5 77 1.256 2.302 0.381 13SOL He6 78 1.195 2.246 0.427 14SOL He1 79 2.098 2.193 0.647 14SOL Oe2 80 2.013 2.234 0.639 14SOL Ce3 81 2.027 2.353 0.717 14SOL Ce4 82 1.928 2.347 0.834 14SOL Oe5 83 1.836 2.239 0.818 14SOL He6 84 1.751 2.281 0.821 15SOL He1 85 0.455 0.343 2.064 15SOL Oe2 86 0.409 0.424 2.077 15SOL Ce3 87 0.501 0.509 2.146 15SOL Ce4 88 0.447 0.553 2.282 15SOL Oe5 89 0.430 0.695 2.277 15SOL He6 90 0.498 0.730 2.332 16SOL He1 91 1.346 1.649 0.556 16SOL Oe2 92 1.297 1.580 0.598 16SOL Ce3 93 1.238 1.643 0.712 16SOL Ce4 94 1.275 1.565 0.838 16SOL Oe5 95 1.311 1.431 0.801 16SOL He6 96 1.251 1.375 0.848 17SOL He1 97 2.588 1.501 0.637 17SOL Oe2 98 2.583 1.503 0.732 17SOL Ce3 99 2.446 1.487 0.769 17SOL Ce4 100 2.432 1.358 0.850 17SOL Oe5 101 2.431 1.390 0.990 17SOL He6 102 2.349 1.355 1.022 18SOL He1 103 3.088 2.364 2.107 18SOL Oe2 104 3.067 2.352 2.199 18SOL Ce3 105 2.984 2.464 2.230 18SOL Ce4 106 2.840 2.414 2.234 18SOL Oe5 107 2.792 2.413 2.369 18SOL He6 108 2.715 2.466 2.376 19SOL He1 109 0.407 0.659 2.978 19SOL Oe2 110 0.365 0.679 3.060 19SOL Ce3 111 0.299 0.561 3.106 19SOL Ce4 112 0.354 0.531 3.246 19SOL Oe5 113 0.440 0.639 3.285 19SOL He6 114 0.404 0.673 3.365 20SOL He1 115 2.327 0.707 0.598 20SOL Oe2 116 2.345 0.798 0.619 20SOL Ce3 117 2.450 0.835 0.530 20SOL Ce4 118 2.570 0.878 0.616 20SOL Oe5 119 2.528 0.867 0.752 20SOL He6 120 2.588 0.806 0.792 21SOL He1 121 1.231 0.543 2.036 21SOL Oe2 122 1.165 0.573 2.097 21SOL Ce3 123 1.120 0.697 2.042 21SOL Ce4 124 1.127 0.807 2.148 21SOL Oe5 125 1.175 0.749 2.270 21SOL He6 126 1.247 0.805 2.295 22SOL He1 127 2.049 1.849 0.706 22SOL Oe2 128 2.062 1.860 0.798 22SOL Ce3 129 1.951 1.793 0.857 22SOL Ce4 130 1.876 1.902 0.934 22SOL Oe5 131 1.961 2.017 0.928 22SOL He6 132 1.914 2.085 0.883 23SOL He1 133 0.989 0.694 0.317 23SOL Oe2 134 0.977 0.658 0.404 23SOL Ce3 135 0.836 0.674 0.425 23SOL Ce4 136 0.781 0.535 0.457 23SOL Oe5 137 0.890 0.458 0.509 23SOL He6 138 0.861 0.427 0.593 24SOL He1 139 3.003 0.463 3.001 24SOL Oe2 140 2.989 0.389 3.059 24SOL Ce3 141 2.974 0.444 3.189 24SOL Ce4 142 3.074 0.379 3.285 24SOL Oe5 143 2.998 0.315 3.389 24SOL He6 144 3.022 0.360 3.468 25SOL He1 145 1.099 0.743 2.720 25SOL Oe2 146 1.018 0.774 2.757 25SOL Ce3 147 1.059 0.846 2.873 25SOL Ce4 148 1.003 0.988 2.863 25SOL Oe5 149 0.866 0.983 2.822 25SOL He6 150 0.823 1.029 2.893 26SOL He1 151 2.995 1.129 2.898 26SOL Oe2 152 2.926 1.187 2.870 26SOL Ce3 153 2.836 1.107 2.792 26SOL Ce4 154 2.697 1.121 2.854 26SOL Oe5 155 2.700 1.231 2.946 26SOL He6 156 2.675 1.196 3.030 27SOL He1 157 1.001 1.492 2.598 27SOL Oe2 158 1.066 1.516 2.663 27SOL Ce3 159 1.128 1.392 2.697 27SOL Ce4 160 1.092 1.367 2.844 27SOL Oe5 161 1.212 1.380 2.921 27SOL He6 162 1.203 1.452 2.981 28SOL He1 163 1.556 0.263 2.925 28SOL Oe2 164 1.474 0.301 2.951 28SOL Ce3 165 1.429 0.224 3.062 28SOL Ce4 166 1.410 0.321 3.179 28SOL Oe5 167 1.382 0.450 3.124 28SOL He6 168 1.300 0.474 3.166 29SOL He1 169 2.809 2.780 2.848 29SOL Oe2 170 2.789 2.866 2.815 29SOL Ce3 171 2.704 2.929 2.911 29SOL Ce4 172 2.768 3.065 2.938 29SOL Oe5 173 2.859 3.087 2.830 29SOL He6 174 2.828 3.168 2.794 30SOL He1 175 0.956 0.718 0.719 30SOL Oe2 176 0.943 0.788 0.781 30SOL Ce3 177 1.026 0.894 0.731 30SOL Ce4 178 1.135 0.924 0.834 30SOL Oe5 179 1.121 0.833 0.943 30SOL He6 180 1.198 0.778 0.945 31SOL He1 181 1.106 3.007 0.297 31SOL Oe2 182 1.127 2.967 0.380 31SOL Ce3 183 1.058 3.044 0.478 31SOL Ce4 184 1.164 3.103 0.572 31SOL Oe5 185 1.166 3.245 0.558 31SOL He6 186 1.146 3.280 0.643 32SOL He1 187 1.100 1.645 2.798 32SOL Oe2 188 1.106 1.698 2.876 32SOL Ce3 189 0.972 1.746 2.892 32SOL Ce4 190 0.920 1.701 3.028 32SOL Oe5 191 0.881 1.818 3.101 32SOL He6 192 0.789 1.807 3.118 33SOL He1 193 3.236 2.469 1.374 33SOL Oe2 194 3.152 2.466 1.417 33SOL Ce3 195 3.066 2.549 1.339 33SOL Ce4 196 3.020 2.668 1.425 33SOL Oe5 197 2.884 2.649 1.463 33SOL He6 198 2.838 2.722 1.424 34SOL He1 199 0.489 2.781 1.157 34SOL Oe2 200 0.504 2.874 1.161 34SOL Ce3 201 0.615 2.892 1.073 34SOL Ce4 202 0.722 2.972 1.147 34SOL Oe5 203 0.716 3.105 1.095 34SOL He6 204 0.805 3.127 1.068 35SOL He1 205 2.910 1.792 2.474 35SOL Oe2 206 2.871 1.850 2.537 35SOL Ce3 207 2.762 1.917 2.473 35SOL Ce4 208 2.799 2.066 2.465 35SOL Oe5 209 2.937 2.076 2.502 35SOL He6 210 2.975 2.092 2.417 36SOL He1 211 1.504 2.458 2.728 36SOL Oe2 212 1.591 2.463 2.764 36SOL Ce3 213 1.559 2.479 2.903 36SOL Ce4 214 1.590 2.623 2.945 36SOL Oe5 215 1.702 2.672 2.871 36SOL He6 216 1.759 2.696 2.942 37SOL He1 217 2.128 1.355 1.431 37SOL Oe2 218 2.052 1.367 1.486 37SOL Ce3 219 2.022 1.252 1.565 37SOL Ce4 220 2.010 1.300 1.710 37SOL Oe5 221 2.060 1.434 1.714 37SOL He6 222 1.987 1.490 1.733 38SOL He1 223 2.472 3.228 1.567 38SOL Oe2 224 2.392 3.196 1.607 38SOL Ce3 225 2.287 3.263 1.537 38SOL Ce4 226 2.208 3.344 1.639 38SOL Oe5 227 2.265 3.319 1.768 38SOL He6 228 2.304 3.403 1.789 39SOL He1 229 2.186 2.674 2.200 39SOL Oe2 230 2.166 2.645 2.288 39SOL Ce3 231 2.107 2.515 2.279 39SOL Ce4 232 1.966 2.528 2.335 39SOL Oe5 233 1.969 2.528 2.478 39SOL He6 234 1.911 2.458 2.503 40SOL He1 235 2.806 1.648 1.760 40SOL Oe2 236 2.874 1.689 1.709 40SOL Ce3 237 2.971 1.585 1.698 40SOL Ce4 238 3.101 1.638 1.759 40SOL Oe5 239 3.085 1.780 1.767 40SOL He6 240 3.160 1.817 1.722 41SOL He1 241 1.415 3.068 2.323 41SOL Oe2 242 1.327 3.098 2.339 41SOL Ce3 243 1.334 3.241 2.342 41SOL Ce4 244 1.249 3.295 2.227 41SOL Oe5 245 1.127 3.347 2.280 41SOL He6 246 1.130 3.440 2.263 42SOL He1 247 2.889 0.210 1.431 42SOL Oe2 248 2.828 0.274 1.398 42SOL Ce3 249 2.914 0.372 1.339 42SOL Ce4 250 2.905 0.500 1.423 42SOL Oe5 251 2.825 0.468 1.537 42SOL He6 252 2.890 0.466 1.606 43SOL He1 253 2.119 1.771 1.155 43SOL Oe2 254 2.106 1.678 1.163 43SOL Ce3 255 2.241 1.632 1.162 43SOL Ce4 256 2.271 1.566 1.297 43SOL Oe5 257 2.266 1.424 1.280 43SOL He6 258 2.356 1.398 1.297 44SOL He1 259 1.619 0.712 0.871 44SOL Oe2 260 1.593 0.634 0.825 44SOL Ce3 261 1.505 0.683 0.723 44SOL Ce4 262 1.364 0.654 0.776 44SOL Oe5 263 1.370 0.655 0.918 44SOL He6 264 1.447 0.704 0.945 45SOL He1 265 2.518 -0.061 1.850 45SOL Oe2 266 2.468 0.019 1.855 45SOL Ce3 267 2.559 0.122 1.815 45SOL Ce4 268 2.500 0.195 1.694 45SOL Oe5 269 2.363 0.154 1.681 45SOL He6 270 2.311 0.233 1.680 46SOL He1 271 0.593 1.534 0.643 46SOL Oe2 272 0.541 1.611 0.625 46SOL Ce3 273 0.419 1.595 0.698 46SOL Ce4 274 0.304 1.592 0.597 46SOL Oe5 275 0.244 1.721 0.596 46SOL He6 276 0.199 1.732 0.679 47SOL He1 277 1.705 0.827 1.627 47SOL Oe2 278 1.767 0.796 1.691 47SOL Ce3 279 1.847 0.908 1.730 47SOL Ce4 280 1.819 0.935 1.878 47SOL Oe5 281 1.711 0.850 1.916 47SOL He6 282 1.743 0.797 1.987 48SOL He1 283 0.343 2.929 0.878 48SOL Oe2 284 0.276 2.862 0.879 48SOL Ce3 285 0.198 2.893 0.994 48SOL Ce4 286 0.052 2.909 0.952 48SOL Oe5 287 0.030 3.046 0.916 48SOL He6 288 -0.034 3.080 0.976 49SOL He1 289 1.860 2.812 1.551 49SOL Oe2 290 1.950 2.786 1.556 49SOL Ce3 291 2.022 2.893 1.618 49SOL Ce4 292 2.091 2.844 1.745 49SOL Oe5 293 2.232 2.863 1.729 49SOL He6 294 2.253 2.929 1.793 50SOL He1 295 0.361 1.738 2.686 50SOL Oe2 296 0.382 1.649 2.709 50SOL Ce3 297 0.259 1.595 2.757 50SOL Ce4 298 0.282 1.543 2.899 50SOL Oe5 299 0.418 1.501 2.909 50SOL He6 300 0.415 1.411 2.938 51SOL He1 301 1.821 1.316 0.896 51SOL Oe2 302 1.794 1.315 0.986 51SOL Ce3 303 1.909 1.268 1.058 51SOL Ce4 304 1.952 1.370 1.164 51SOL Oe5 305 1.895 1.497 1.134 51SOL He6 306 1.970 1.555 1.134 52SOL He1 307 2.797 0.746 2.657 52SOL Oe2 308 2.842 0.683 2.711 52SOL Ce3 309 2.795 0.707 2.844 52SOL Ce4 310 2.917 0.739 2.931 52SOL Oe5 311 3.011 0.633 2.916 52SOL He6 312 3.088 0.672 2.877 53SOL He1 313 2.066 0.978 2.236 53SOL Oe2 314 1.977 0.946 2.226 53SOL Ce3 315 1.986 0.804 2.239 53SOL Ce4 316 1.890 0.758 2.349 53SOL Oe5 317 1.797 0.865 2.375 53SOL He6 318 1.712 0.828 2.355 54SOL He1 319 0.217 3.035 3.083 54SOL Oe2 320 0.297 2.985 3.091 54SOL Ce3 321 0.386 3.072 3.160 54SOL Ce4 322 0.426 3.007 3.293 54SOL Oe5 323 0.566 2.977 3.289 54SOL He6 324 0.602 3.037 3.353 55SOL He1 325 1.160 0.666 2.470 55SOL Oe2 326 1.214 0.689 2.544 55SOL Ce3 327 1.307 0.581 2.555 55SOL Ce4 328 1.305 0.535 2.701 55SOL Oe5 329 1.311 0.655 2.778 55SOL He6 330 1.390 0.642 2.829 56SOL He1 331 2.765 1.576 3.399 56SOL Oe2 332 2.687 1.598 3.449 56SOL Ce3 333 2.727 1.695 3.546 56SOL Ce4 334 2.697 1.637 3.685 56SOL Oe5 335 2.590 1.713 3.743 56SOL He6 336 2.629 1.749 3.821 57SOL He1 337 0.076 3.373 0.425 57SOL Oe2 338 0.069 3.359 0.519 57SOL Ce3 339 0.182 3.277 0.552 57SOL Ce4 340 0.131 3.144 0.608 57SOL Oe5 341 0.004 3.163 0.670 57SOL He6 342 0.019 3.127 0.756 58SOL He1 343 3.422 3.057 2.364 58SOL Oe2 344 3.331 3.081 2.368 58SOL Ce3 345 3.278 3.001 2.474 58SOL Ce4 346 3.217 3.094 2.579 58SOL Oe5 347 3.076 3.100 2.554 58SOL He6 348 3.033 3.071 2.633 59SOL He1 349 0.202 0.761 1.559 59SOL Oe2 350 0.152 0.720 1.628 59SOL Ce3 351 0.234 0.612 1.673 59SOL Ce4 352 0.261 0.628 1.823 59SOL Oe5 353 0.207 0.517 1.897 59SOL He6 354 0.280 0.487 1.950 60SOL He1 355 1.247 2.710 1.208 60SOL Oe2 356 1.212 2.788 1.248 60SOL Ce3 357 1.098 2.739 1.319 60SOL Ce4 358 1.123 2.764 1.468 60SOL Oe5 359 1.249 2.832 1.476 60SOL He6 360 1.238 2.911 1.526 61SOL He1 361 0.237 2.069 0.734 61SOL Oe2 362 0.148 2.091 0.757 61SOL Ce3 363 0.159 2.170 0.876 61SOL Ce4 364 0.096 2.306 0.846 61SOL Oe5 365 -0.037 2.305 0.899 61SOL He6 366 -0.040 2.373 0.964 62SOL He1 367 2.902 1.665 0.980 62SOL Oe2 368 2.891 1.738 1.038 62SOL Ce3 369 2.871 1.681 1.168 62SOL Ce4 370 2.736 1.732 1.218 62SOL Oe5 371 2.761 1.860 1.275 62SOL He6 372 2.734 1.850 1.365 63SOL He1 373 1.775 1.349 2.789 63SOL Oe2 374 1.742 1.433 2.817 63SOL Ce3 375 1.607 1.428 2.772 63SOL Ce4 376 1.521 1.431 2.898 63SOL Oe5 377 1.574 1.528 2.989 63SOL He6 378 1.498 1.580 3.006 64SOL He1 379 1.557 2.890 2.263 64SOL Oe2 380 1.558 2.985 2.261 64SOL Ce3 381 1.697 3.012 2.241 64SOL Ce4 382 1.746 3.057 2.379 64SOL Oe5 383 1.631 3.062 2.463 64SOL He6 384 1.640 2.986 2.519 65SOL He1 385 2.466 3.022 0.607 65SOL Oe2 386 2.517 3.070 0.671 65SOL Ce3 387 2.491 3.208 0.644 65SOL Ce4 388 2.427 3.275 0.765 65SOL Oe5 389 2.532 3.333 0.843 65SOL He6 390 2.523 3.294 0.929 66SOL He1 391 2.983 0.883 1.298 66SOL Oe2 392 2.908 0.854 1.348 66SOL Ce3 393 2.833 0.972 1.379 66SOL Ce4 394 2.696 0.956 1.313 66SOL Oe5 395 2.592 0.984 1.406 66SOL He6 396 2.541 1.050 1.362 67SOL He1 397 2.570 3.035 2.450 67SOL Oe2 398 2.487 3.058 2.410 67SOL Ce3 399 2.498 3.198 2.388 67SOL Ce4 400 2.381 3.268 2.459 67SOL Oe5 401 2.306 3.343 2.363 67SOL He6 402 2.310 3.432 2.393 68SOL He1 403 2.265 1.936 2.624 68SOL Oe2 404 2.318 1.998 2.671 68SOL Ce3 405 2.225 2.053 2.765 68SOL Ce4 406 2.273 2.017 2.906 68SOL Oe5 407 2.409 1.974 2.896 68SOL He6 408 2.451 2.039 2.951 69SOL He1 409 1.068 0.394 3.242 69SOL Oe2 410 1.119 0.474 3.245 69SOL Ce3 411 1.061 0.560 3.146 69SOL Ce4 412 0.999 0.681 3.218 69SOL Oe5 413 0.958 0.639 3.349 69SOL He6 414 0.865 0.647 3.344 70SOL He1 415 2.008 2.749 2.609 70SOL Oe2 416 2.044 2.809 2.672 70SOL Ce3 417 1.976 2.932 2.645 70SOL Ce4 418 1.896 2.971 2.770 70SOL Oe5 419 1.938 3.100 2.815 70SOL He6 420 1.857 3.148 2.811 71SOL He1 421 1.060 2.414 2.244 71SOL Oe2 422 1.087 2.445 2.329 71SOL Ce3 423 1.156 2.566 2.299 71SOL Ce4 424 1.083 2.675 2.377 71SOL Oe5 425 1.144 2.679 2.506 71SOL He6 426 1.169 2.769 2.519 72SOL He1 427 0.999 0.928 1.518 72SOL Oe2 428 0.922 0.979 1.541 72SOL Ce3 429 0.833 0.877 1.586 72SOL Ce4 430 0.785 0.909 1.728 72SOL Oe5 431 0.721 1.037 1.724 72SOL He6 432 0.632 1.017 1.750 73SOL He1 433 3.124 1.143 1.818 73SOL Oe2 434 3.075 1.218 1.787 73SOL Ce3 435 2.960 1.158 1.727 73SOL Ce4 436 2.836 1.198 1.808 73SOL Oe5 437 2.857 1.324 1.871 73SOL He6 438 2.785 1.380 1.846 74SOL He1 439 1.608 0.162 0.746 74SOL Oe2 440 1.581 0.188 0.832 74SOL Ce3 441 1.501 0.305 0.815 74SOL Ce4 442 1.361 0.275 0.869 74SOL Oe5 443 1.330 0.365 0.975 74SOL He6 444 1.360 0.453 0.955 75SOL He1 445 2.846 2.442 0.734 75SOL Oe2 446 2.898 2.416 0.808 75SOL Ce3 447 3.034 2.402 0.769 75SOL Ce4 448 3.115 2.497 0.858 75SOL Oe5 449 3.022 2.559 0.946 75SOL He6 450 2.938 2.522 0.922 76SOL He1 451 1.960 2.003 2.526 76SOL Oe2 452 1.942 2.092 2.501 76SOL Ce3 453 1.893 2.156 2.620 76SOL Ce4 454 1.756 2.217 2.589 76SOL Oe5 455 1.773 2.359 2.584 76SOL He6 456 1.714 2.396 2.648 77SOL He1 457 1.277 0.206 1.540 77SOL Oe2 458 1.306 0.276 1.597 77SOL Ce3 459 1.299 0.222 1.729 77SOL Ce4 460 1.189 0.299 1.803 77SOL Oe5 461 1.245 0.415 1.864 77SOL He6 462 1.202 0.487 1.819 78SOL He1 463 0.389 0.057 0.687 78SOL Oe2 464 0.399 0.007 0.766 78SOL Ce3 465 0.539 0.000 0.793 78SOL Ce4 466 0.559 0.062 0.931 78SOL Oe5 467 0.433 0.116 0.971 78SOL He6 468 0.447 0.206 0.996 79SOL He1 469 1.326 3.092 1.447 79SOL Oe2 470 1.334 3.088 1.541 79SOL Ce3 471 1.289 3.216 1.585 79SOL Ce4 472 1.158 3.189 1.660 79SOL Oe5 473 1.130 3.050 1.641 79SOL He6 474 1.047 3.052 1.596 80SOL He1 475 3.071 2.308 1.474 80SOL Oe2 476 3.022 2.237 1.512 80SOL Ce3 477 3.008 2.135 1.412 80SOL Ce4 478 3.054 2.005 1.477 80SOL Oe5 479 3.054 2.026 1.619 80SOL He6 480 3.000 1.958 1.656 81SOL He1 481 0.725 2.185 3.202 81SOL Oe2 482 0.635 2.157 3.213 81SOL Ce3 483 0.558 2.261 3.152 81SOL Ce4 484 0.465 2.322 3.257 81SOL Oe5 485 0.331 2.318 3.207 81SOL He6 486 0.284 2.268 3.272 82SOL He1 487 0.281 0.358 0.969 82SOL Oe2 488 0.319 0.385 1.051 82SOL Ce3 489 0.327 0.527 1.052 82SOL Ce4 490 0.245 0.583 1.169 82SOL Oe5 491 0.336 0.630 1.270 82SOL He6 492 0.325 0.724 1.273 83SOL He1 493 1.128 2.265 1.606 83SOL Oe2 494 1.188 2.276 1.678 83SOL Ce3 495 1.239 2.408 1.661 83SOL Ce4 496 1.194 2.492 1.781 83SOL Oe5 497 1.305 2.536 1.859 83SOL He6 498 1.295 2.630 1.851 84SOL He1 499 1.851 0.443 3.048 84SOL Oe2 500 1.791 0.439 3.122 84SOL Ce3 501 1.698 0.547 3.108 84SOL Ce4 502 1.689 0.592 2.962 84SOL Oe5 503 1.554 0.575 2.917 84SOL He6 504 1.513 0.510 2.973 85SOL He1 505 2.771 1.781 1.596 85SOL Oe2 506 2.707 1.816 1.536 85SOL Ce3 507 2.641 1.918 1.611 85SOL Ce4 508 2.495 1.878 1.630 85SOL Oe5 509 2.411 1.959 1.547 85SOL He6 510 2.365 2.011 1.611 86SOL He1 511 0.505 0.597 1.346 86SOL Oe2 512 0.588 0.554 1.359 86SOL Ce3 513 0.547 0.425 1.406 86SOL Ce4 514 0.569 0.325 1.292 86SOL Oe5 515 0.635 0.208 1.343 86SOL He6 516 0.569 0.140 1.336 87SOL He1 517 2.110 1.840 1.907 87SOL Oe2 518 2.134 1.812 1.994 87SOL Ce3 519 2.126 1.670 1.985 87SOL Ce4 520 2.020 1.621 2.084 87SOL Oe5 521 2.084 1.535 2.179 87SOL He6 522 2.038 1.453 2.172 88SOL He1 523 0.888 2.282 0.835 88SOL Oe2 524 0.812 2.321 0.874 88SOL Ce3 525 0.842 2.322 1.014 88SOL Ce4 526 0.827 2.465 1.066 88SOL Oe5 527 0.714 2.523 1.000 88SOL He6 528 0.657 2.549 1.070 89SOL He1 529 3.132 1.386 3.043 89SOL Oe2 530 3.226 1.387 3.043 89SOL Ce3 531 3.255 1.513 3.103 89SOL Ce4 532 3.326 1.492 3.237 89SOL Oe5 533 3.456 1.550 3.227 89SOL He6 534 3.461 1.617 3.293 90SOL He1 535 2.565 1.574 1.771 90SOL Oe2 536 2.645 1.587 1.819 90SOL Ce3 537 2.607 1.612 1.954 90SOL Ce4 538 2.661 1.747 2.003 90SOL Oe5 539 2.755 1.723 2.107 90SOL He6 540 2.837 1.763 2.081 91SOL He1 541 2.477 1.857 0.270 91SOL Oe2 542 2.416 1.928 0.285 91SOL Ce3 543 2.291 1.862 0.303 91SOL Ce4 544 2.192 1.919 0.201 91SOL Oe5 545 2.170 2.055 0.239 91SOL He6 546 2.079 2.056 0.265 92SOL He1 547 1.920 1.945 3.112 92SOL Oe2 548 1.883 2.023 3.151 92SOL Ce3 549 1.978 2.127 3.126 92SOL Ce4 550 2.022 2.185 3.261 92SOL Oe5 551 1.913 2.170 3.353 92SOL He6 552 1.897 2.257 3.386 93SOL He1 553 0.527 2.964 1.340 93SOL Oe2 554 0.554 2.952 1.430 93SOL Ce3 555 0.514 3.070 1.501 93SOL Ce4 556 0.412 3.027 1.607 93SOL Oe5 557 0.481 2.987 1.725 93SOL He6 558 0.457 2.896 1.737 94SOL He1 559 3.257 1.181 3.072 94SOL Oe2 560 3.204 1.104 3.087 94SOL Ce3 561 3.173 1.108 3.227 94SOL Ce4 562 3.022 1.130 3.238 94SOL Oe5 563 3.001 1.258 3.298 94SOL He6 564 2.957 1.314 3.236 95SOL He1 565 2.591 0.035 0.801 95SOL Oe2 566 2.613 0.122 0.774 95SOL Ce3 567 2.492 0.195 0.795 95SOL Ce4 568 2.509 0.305 0.900 95SOL Oe5 569 2.641 0.306 0.955 95SOL He6 570 2.625 0.288 1.046 96SOL He1 571 0.419 1.951 0.625 96SOL Oe2 572 0.405 2.013 0.694 96SOL Ce3 573 0.534 2.060 0.734 96SOL Ce4 574 0.538 2.213 0.722 96SOL Oe5 575 0.534 2.267 0.854 96SOL He6 576 0.617 2.310 0.865 97SOL He1 577 1.325 3.384 1.139 97SOL Oe2 578 1.276 3.311 1.174 97SOL Ce3 579 1.314 3.200 1.092 97SOL Ce4 580 1.371 3.089 1.181 97SOL Oe5 581 1.273 3.060 1.281 97SOL He6 582 1.254 2.968 1.275 98SOL He1 583 0.983 2.777 0.482 98SOL Oe2 584 0.905 2.758 0.531 98SOL Ce3 585 0.921 2.641 0.611 98SOL Ce4 586 0.889 2.683 0.755 98SOL Oe5 587 0.748 2.674 0.773 98SOL He6 588 0.735 2.612 0.844 99SOL He1 589 3.017 0.640 1.918 99SOL Oe2 590 2.967 0.715 1.946 99SOL Ce3 591 2.846 0.703 1.872 99SOL Ce4 592 2.731 0.670 1.967 99SOL Oe5 593 2.763 0.708 2.101 99SOL He6 594 2.686 0.756 2.129 100SOL He1 595 2.426 0.164 2.531 100SOL Oe2 596 2.401 0.123 2.613 100SOL Ce3 597 2.402 0.224 2.714 100SOL Ce4 598 2.266 0.222 2.784 100SOL Oe5 599 2.209 0.353 2.791 100SOL He6 600 2.193 0.364 2.883 101SOL He1 601 0.512 2.864 2.032 101SOL Oe2 602 0.492 2.772 2.044 101SOL Ce3 603 0.585 2.727 2.144 101SOL Ce4 604 0.509 2.675 2.266 101SOL Oe5 605 0.372 2.650 2.233 101SOL He6 606 0.357 2.560 2.260 102SOL He1 607 2.264 2.584 2.842 102SOL Oe2 608 2.210 2.534 2.901 102SOL Ce3 609 2.131 2.455 2.813 102SOL Ce4 610 1.990 2.514 2.821 102SOL Oe5 611 1.920 2.450 2.928 102SOL He6 612 1.841 2.420 2.884 103SOL He1 613 0.800 2.106 2.931 103SOL Oe2 614 0.835 2.182 2.974 103SOL Ce3 615 0.966 2.138 3.011 103SOL Ce4 616 0.973 2.139 3.164 103SOL Oe5 617 0.893 2.246 3.214 103SOL He6 618 0.954 2.289 3.272 104SOL He1 619 2.702 2.170 1.819 104SOL Oe2 620 2.631 2.127 1.864 104SOL Ce3 621 2.673 2.122 2.001 104SOL Ce4 622 2.564 2.187 2.087 104SOL Oe5 623 2.445 2.196 2.008 104SOL He6 624 2.386 2.139 2.054 105SOL He1 625 3.272 2.308 2.617 105SOL Oe2 626 3.366 2.297 2.611 105SOL Ce3 627 3.411 2.292 2.747 105SOL Ce4 628 3.458 2.148 2.771 105SOL Oe5 629 3.454 2.082 2.644 105SOL He6 630 3.376 2.030 2.654 106SOL He1 631 2.273 1.764 2.502 106SOL Oe2 632 2.192 1.801 2.535 106SOL Ce3 633 2.115 1.683 2.561 106SOL Ce4 634 2.089 1.676 2.712 106SOL Oe5 635 1.964 1.740 2.738 106SOL He6 636 1.909 1.672 2.774 107SOL He1 637 0.937 3.333 2.312 107SOL Oe2 638 0.851 3.355 2.343 107SOL Ce3 639 0.853 3.302 2.476 107SOL Ce4 640 0.728 3.215 2.491 107SOL Oe5 641 0.623 3.283 2.421 107SOL He6 642 0.557 3.299 2.487 108SOL He1 643 3.508 0.840 1.717 108SOL Oe2 644 3.458 0.909 1.757 108SOL Ce3 645 3.321 0.870 1.748 108SOL Ce4 646 3.264 0.868 1.890 108SOL Oe5 647 3.143 0.944 1.894 108SOL He6 648 3.077 0.884 1.925 109SOL He1 649 3.295 1.330 0.666 109SOL Oe2 650 3.248 1.296 0.740 109SOL Ce3 651 3.248 1.153 0.728 109SOL Ce4 652 3.100 1.112 0.723 109SOL Oe5 653 3.027 1.223 0.775 109SOL He6 654 2.972 1.186 0.841 110SOL He1 655 1.549 0.972 1.355 110SOL Oe2 656 1.592 0.962 1.438 110SOL Ce3 657 1.559 1.083 1.507 110SOL Ce4 658 1.484 1.047 1.636 110SOL Oe5 659 1.515 0.911 1.667 110SOL He6 660 1.550 0.908 1.755 111SOL He1 661 2.764 1.026 0.933 111SOL Oe2 662 2.826 1.097 0.926 111SOL Ce3 663 2.751 1.212 0.966 111SOL Ce4 664 2.835 1.284 1.072 111SOL Oe5 665 2.968 1.235 1.057 111SOL He6 666 3.017 1.313 1.034 112SOL He1 667 3.447 0.507 2.647 112SOL Oe2 668 3.379 0.467 2.595 112SOL Ce3 669 3.258 0.470 2.672 112SOL Ce4 670 3.151 0.541 2.589 112SOL Oe5 671 3.114 0.662 2.656 112SOL He6 672 3.022 0.656 2.673 113SOL He1 673 3.092 1.394 0.847 113SOL Oe2 674 3.077 1.464 0.909 113SOL Ce3 675 3.127 1.581 0.842 113SOL Ce4 676 3.237 1.642 0.929 113SOL Oe5 677 3.350 1.681 0.851 113SOL He6 678 3.356 1.774 0.864 114SOL He1 679 0.673 1.916 1.343 114SOL Oe2 680 0.746 1.949 1.394 114SOL Ce3 681 0.734 1.882 1.520 114SOL Ce4 682 0.709 1.991 1.623 114SOL Oe5 683 0.831 2.061 1.647 114SOL He6 684 0.848 2.055 1.740 115SOL He1 685 0.995 0.220 2.777 115SOL Oe2 686 0.908 0.207 2.742 115SOL Ce3 687 0.850 0.336 2.725 115SOL Ce4 688 0.721 0.342 2.807 115SOL Oe5 689 0.616 0.391 2.724 115SOL He6 690 0.588 0.473 2.762 116SOL He1 691 3.018 1.808 1.933 116SOL Oe2 692 2.989 1.826 2.022 116SOL Ce3 693 3.086 1.920 2.068 116SOL Ce4 694 3.011 2.050 2.097 116SOL Oe5 695 3.022 2.086 2.235 116SOL He6 696 3.057 2.173 2.229 117SOL He1 697 0.520 0.642 0.286 117SOL Oe2 698 0.458 0.700 0.329 117SOL Ce3 699 0.482 0.830 0.273 117SOL Ce4 700 0.512 0.927 0.387 117SOL Oe5 701 0.495 0.854 0.509 117SOL He6 702 0.427 0.899 0.557 118SOL He1 703 1.611 1.778 1.439 118SOL Oe2 704 1.569 1.820 1.513 118SOL Ce3 705 1.434 1.775 1.499 118SOL Ce4 706 1.341 1.897 1.496 118SOL Oe5 707 1.417 2.011 1.537 118SOL He6 708 1.374 2.036 1.617 119SOL He1 709 1.149 2.175 0.049 119SOL Oe2 710 1.067 2.200 0.009 119SOL Ce3 711 0.963 2.141 0.087 119SOL Ce4 712 0.863 2.252 0.121 119SOL Oe5 713 0.883 2.295 0.256 119SOL He6 714 0.799 2.284 0.297 120SOL He1 715 1.700 0.970 0.862 120SOL Oe2 716 1.707 0.878 0.883 120SOL Ce3 717 1.785 0.876 1.002 120SOL Ce4 718 1.687 0.826 1.109 120SOL Oe5 719 1.563 0.824 1.039 120SOL He6 720 1.519 0.895 1.083 121SOL He1 721 2.261 1.248 3.117 121SOL Oe2 722 2.330 1.313 3.120 121SOL Ce3 723 2.321 1.374 3.249 121SOL Ce4 724 2.458 1.358 3.317 121SOL Oe5 725 2.541 1.463 3.267 121SOL He6 726 2.566 1.514 3.342 122SOL He1 727 3.517 2.396 -0.005 122SOL Oe2 728 3.448 2.336 0.021 122SOL Ce3 729 3.422 2.360 0.159 122SOL Ce4 730 3.446 2.228 0.232 122SOL Oe5 731 3.452 2.126 0.132 122SOL He6 732 3.388 2.062 0.157 123SOL He1 733 0.687 3.256 0.086 123SOL Oe2 734 0.622 3.228 0.023 123SOL Ce3 735 0.522 3.329 0.036 123SOL Ce4 736 0.398 3.264 0.098 123SOL Oe5 737 0.288 3.276 0.008 123SOL He6 738 0.295 3.359 -0.038 124SOL He1 739 3.293 3.195 0.644 124SOL Oe2 740 3.199 3.206 0.637 124SOL Ce3 741 3.184 3.345 0.605 124SOL Ce4 742 3.089 3.407 0.708 124SOL Oe5 743 2.997 3.308 0.753 124SOL He6 744 2.913 3.346 0.735 125SOL He1 745 0.112 0.937 1.904 125SOL Oe2 746 0.181 0.902 1.958 125SOL Ce3 747 0.124 0.876 2.086 125SOL Ce4 748 0.221 0.933 2.189 125SOL Oe5 749 0.350 0.922 2.128 125SOL He6 750 0.391 0.857 2.183 126SOL He1 751 1.887 1.076 0.520 126SOL Oe2 752 1.865 1.025 0.597 126SOL Ce3 753 1.990 0.969 0.639 126SOL Ce4 754 1.967 0.818 0.646 126SOL Oe5 755 1.828 0.797 0.620 126SOL He6 756 1.794 0.762 0.701 127SOL He1 757 3.380 2.037 0.849 127SOL Oe2 758 3.326 1.967 0.883 127SOL Ce3 759 3.204 2.029 0.922 127SOL Ce4 760 3.181 2.003 1.071 127SOL Oe5 761 3.278 1.909 1.117 127SOL He6 762 3.229 1.837 1.153 128SOL He1 763 1.047 3.118 0.062 128SOL Oe2 764 1.089 3.128 0.145 128SOL Ce3 765 1.215 3.190 0.121 128SOL Ce4 766 1.222 3.313 0.212 128SOL Oe5 767 1.105 3.308 0.293 128SOL He6 768 1.135 3.299 0.382 129SOL He1 769 1.701 1.452 1.627 129SOL Oe2 770 1.620 1.405 1.634 129SOL Ce3 771 1.530 1.485 1.711 129SOL Ce4 772 1.473 1.407 1.830 129SOL Oe5 773 1.493 1.488 1.946 129SOL He6 774 1.407 1.513 1.975 130SOL He1 775 0.643 1.592 1.124 130SOL Oe2 776 0.644 1.666 1.183 130SOL Ce3 777 0.590 1.773 1.105 130SOL Ce4 778 0.462 1.817 1.175 130SOL Oe5 779 0.499 1.920 1.267 130SOL He6 780 0.448 1.996 1.241 131SOL He1 781 1.523 1.810 0.491 131SOL Oe2 782 1.445 1.762 0.466 131SOL Ce3 783 1.432 1.792 0.327 131SOL Ce4 784 1.293 1.850 0.300 131SOL Oe5 785 1.202 1.803 0.400 131SOL He6 786 1.139 1.755 0.349 132SOL He1 787 1.150 2.393 2.503 132SOL Oe2 788 1.179 2.353 2.584 132SOL Ce3 789 1.112 2.423 2.689 132SOL Ce4 790 1.220 2.501 2.764 132SOL Oe5 791 1.329 2.510 2.672 132SOL He6 792 1.286 2.552 2.599 133SOL He1 793 0.680 1.074 0.916 133SOL Oe2 794 0.662 1.161 0.885 133SOL Ce3 795 0.717 1.242 0.989 133SOL Ce4 796 0.607 1.332 1.044 133SOL Oe5 797 0.638 1.464 0.998 133SOL He6 798 0.698 1.455 0.926 134SOL He1 799 3.026 3.184 0.883 134SOL Oe2 800 3.035 3.132 0.962 134SOL Ce3 801 2.971 3.008 0.932 134SOL Ce4 802 3.074 2.897 0.949 134SOL Oe5 803 3.034 2.811 1.056 134SOL He6 804 3.027 2.724 1.019 135SOL He1 805 2.899 2.227 1.648 135SOL Oe2 806 2.823 2.240 1.702 135SOL Ce3 807 2.746 2.338 1.631 135SOL Ce4 808 2.721 2.453 1.729 135SOL Oe5 809 2.764 2.408 1.858 135SOL He6 810 2.684 2.409 1.909 136SOL He1 811 3.118 -0.037 1.483 136SOL Oe2 812 3.089 0.053 1.484 136SOL Ce3 813 3.164 0.119 1.586 136SOL Ce4 814 3.067 0.179 1.687 136SOL Oe5 815 3.065 0.321 1.668 136SOL He6 816 3.089 0.360 1.751 137SOL He1 817 2.762 0.432 0.910 137SOL Oe2 818 2.811 0.510 0.891 137SOL Ce3 819 2.840 0.576 1.015 137SOL Ce4 820 2.770 0.711 1.004 137SOL Oe5 821 2.683 0.695 0.891 137SOL He6 822 2.679 0.601 0.883 138SOL He1 823 2.467 0.848 1.443 138SOL Oe2 824 2.377 0.821 1.444 138SOL Ce3 825 2.375 0.686 1.491 138SOL Ce4 826 2.284 0.686 1.614 138SOL Oe5 827 2.233 0.819 1.632 138SOL He6 828 2.140 0.807 1.628 139SOL He1 829 0.427 2.603 0.971 139SOL Oe2 830 0.430 2.622 1.063 139SOL Ce3 831 0.370 2.512 1.132 139SOL Ce4 832 0.474 2.472 1.237 139SOL Oe5 833 0.568 2.580 1.236 139SOL He6 834 0.569 2.610 1.326 140SOL He1 835 1.126 1.989 0.510 140SOL Oe2 836 1.079 2.059 0.553 140SOL Ce3 837 0.970 1.994 0.619 140SOL Ce4 838 0.971 2.025 0.768 140SOL Oe5 839 1.031 2.153 0.792 140SOL He6 840 1.105 2.139 0.849 141SOL He1 841 1.969 3.379 0.179 141SOL Oe2 842 1.910 3.311 0.148 141SOL Ce3 843 1.780 3.349 0.195 141SOL Ce4 844 1.719 3.230 0.269 141SOL Oe5 845 1.695 3.263 0.406 141SOL He6 846 1.753 3.334 0.433 142SOL He1 847 1.390 1.086 0.334 142SOL Oe2 848 1.335 1.145 0.285 142SOL Ce3 849 1.375 1.276 0.326 142SOL Ce4 850 1.253 1.348 0.383 142SOL Oe5 851 1.246 1.480 0.328 142SOL He6 852 1.257 1.534 0.405 143SOL He1 853 2.821 0.380 0.361 143SOL Oe2 854 2.888 0.447 0.369 143SOL Ce3 855 2.906 0.453 0.510 143SOL Ce4 856 2.876 0.596 0.558 143SOL Oe5 857 2.882 0.685 0.446 143SOL He6 858 2.945 0.751 0.468 144SOL He1 859 2.821 1.792 2.758 144SOL Oe2 860 2.867 1.810 2.839 144SOL Ce3 861 2.864 1.953 2.848 144SOL Ce4 862 2.823 1.991 2.990 144SOL Oe5 863 2.947 2.001 3.061 144SOL He6 864 2.953 2.090 3.093 145SOL He1 865 2.731 3.031 1.602 145SOL Oe2 866 2.739 3.123 1.622 145SOL Ce3 867 2.821 3.125 1.739 145SOL Ce4 868 2.745 3.181 1.859 145SOL Oe5 869 2.800 3.310 1.884 145SOL He6 870 2.853 3.297 1.961 146SOL He1 871 2.641 0.017 2.415 146SOL Oe2 872 2.625 0.109 2.402 146SOL Ce3 873 2.606 0.124 2.261 146SOL Ce4 874 2.470 0.192 2.239 146SOL Oe5 875 2.428 0.245 2.365 146SOL He6 876 2.415 0.337 2.347 147SOL He1 877 2.466 3.007 0.841 147SOL Oe2 878 2.417 2.985 0.918 147SOL Ce3 879 2.514 2.977 1.023 147SOL Ce4 880 2.478 3.076 1.133 147SOL Oe5 881 2.517 3.207 1.089 147SOL He6 882 2.591 3.225 1.145 148SOL He1 883 2.914 1.327 2.983 148SOL Oe2 884 2.949 1.388 3.046 148SOL Ce3 885 2.902 1.514 2.996 148SOL Ce4 886 2.819 1.576 3.108 148SOL Oe5 887 2.810 1.478 3.212 148SOL He6 888 2.717 1.461 3.216 149SOL He1 889 2.058 0.438 2.182 149SOL Oe2 890 2.044 0.460 2.272 149SOL Ce3 891 1.997 0.341 2.336 149SOL Ce4 892 2.094 0.311 2.451 149SOL Oe5 893 2.152 0.435 2.489 149SOL He6 894 2.139 0.437 2.582 150SOL He1 895 1.885 1.446 2.931 150SOL Oe2 896 1.975 1.427 2.953 150SOL Ce3 897 2.012 1.522 3.053 150SOL Ce4 898 1.883 1.559 3.127 150SOL Oe5 899 1.798 1.444 3.115 150SOL He6 900 1.725 1.474 3.064 151SOL He1 901 0.892 2.798 2.966 151SOL Oe2 902 0.973 2.846 2.969 151SOL Ce3 903 0.935 2.963 3.041 151SOL Ce4 904 1.012 2.966 3.173 151SOL Oe5 905 0.925 2.915 3.275 151SOL He6 906 0.858 2.869 3.227 152SOL He1 907 2.598 3.017 1.418 152SOL Oe2 908 2.628 2.929 1.437 152SOL Ce3 909 2.526 2.863 1.511 152SOL Ce4 910 2.594 2.811 1.638 152SOL Oe5 911 2.734 2.837 1.619 152SOL He6 912 2.777 2.753 1.622 153SOL He1 913 3.044 2.294 2.883 153SOL Oe2 914 3.047 2.332 2.970 153SOL Ce3 915 3.173 2.293 3.025 153SOL Ce4 916 3.144 2.233 3.163 153SOL Oe5 917 3.004 2.251 3.185 153SOL He6 918 2.998 2.301 3.265 154SOL He1 919 3.519 0.421 1.951 154SOL Oe2 920 3.435 0.380 1.966 154SOL Ce3 921 3.350 0.445 1.871 154SOL Ce4 922 3.237 0.512 1.950 154SOL Oe5 923 3.111 0.466 1.901 154SOL He6 924 3.068 0.425 1.975 155SOL He1 925 2.221 2.899 0.577 155SOL Oe2 926 2.149 2.952 0.608 155SOL Ce3 927 2.075 2.872 0.700 155SOL Ce4 928 2.088 2.946 0.833 155SOL Oe5 929 2.171 3.059 0.803 155SOL He6 930 2.248 3.044 0.856 156SOL He1 931 0.660 2.711 2.886 156SOL Oe2 932 0.736 2.711 2.942 156SOL Ce3 933 0.728 2.588 3.013 156SOL Ce4 934 0.715 2.626 3.161 156SOL Oe5 935 0.724 2.768 3.167 156SOL He6 936 0.646 2.804 3.205 157SOL He1 937 1.673 0.186 0.999 157SOL Oe2 938 1.737 0.190 1.069 157SOL Ce3 939 1.856 0.243 1.011 157SOL Ce4 940 1.891 0.373 1.084 157SOL Oe5 941 2.022 0.359 1.141 157SOL He6 942 2.074 0.428 1.101 158SOL He1 943 2.947 2.373 1.887 158SOL Oe2 944 3.034 2.367 1.923 158SOL Ce3 945 3.118 2.419 1.820 158SOL Ce4 946 3.207 2.305 1.769 158SOL Oe5 947 3.156 2.183 1.823 158SOL He6 948 3.126 2.136 1.747 159SOL He1 949 1.341 1.776 1.823 159SOL Oe2 950 1.276 1.708 1.810 159SOL Ce3 951 1.155 1.780 1.783 159SOL Ce4 952 1.047 1.741 1.884 159SOL Oe5 953 0.934 1.695 1.810 159SOL He6 954 0.861 1.751 1.832 160SOL He1 955 1.642 1.210 1.028 160SOL Oe2 956 1.578 1.140 1.034 160SOL Ce3 957 1.452 1.204 1.054 160SOL Ce4 958 1.390 1.149 1.183 160SOL Oe5 959 1.423 1.010 1.195 160SOL He6 960 1.338 0.972 1.206 161SOL He1 961 1.693 2.801 3.193 161SOL Oe2 962 1.648 2.879 3.164 161SOL Ce3 963 1.748 2.979 3.150 161SOL Ce4 964 1.714 3.097 3.242 161SOL Oe5 965 1.695 3.215 3.164 161SOL He6 966 1.762 3.273 3.196 162SOL He1 967 0.503 1.100 1.554 162SOL Oe2 968 0.452 1.038 1.604 162SOL Ce3 969 0.363 1.118 1.681 162SOL Ce4 970 0.397 1.104 1.830 162SOL Oe5 971 0.462 0.979 1.852 162SOL He6 972 0.405 0.942 1.918 163SOL He1 973 3.327 0.253 2.070 163SOL Oe2 974 3.269 0.188 2.105 163SOL Ce3 975 3.186 0.248 2.205 163SOL Ce4 976 3.040 0.225 2.165 163SOL Oe5 977 2.988 0.346 2.108 163SOL He6 978 2.917 0.370 2.165 164SOL He1 979 0.849 1.250 2.535 164SOL Oe2 980 0.847 1.344 2.545 164SOL Ce3 981 0.709 1.380 2.537 164SOL Ce4 982 0.670 1.450 2.668 164SOL Oe5 983 0.646 1.587 2.636 164SOL He6 984 0.558 1.608 2.662 165SOL He1 985 0.862 0.315 1.817 165SOL Oe2 986 0.827 0.275 1.739 165SOL Ce3 987 0.725 0.184 1.782 165SOL Ce4 988 0.741 0.162 1.932 165SOL Oe5 989 0.616 0.175 2.000 165SOL He6 990 0.606 0.091 2.042 166SOL He1 991 2.056 0.290 1.406 166SOL Oe2 992 2.107 0.341 1.468 166SOL Ce3 993 2.011 0.386 1.564 166SOL Ce4 994 2.058 0.343 1.703 166SOL Oe5 995 2.197 0.373 1.714 166SOL He6 996 2.202 0.430 1.789 167SOL He1 997 3.118 3.166 1.941 167SOL Oe2 998 3.063 3.224 1.991 167SOL Ce3 999 3.152 3.325 2.040 167SOL Ce4 1000 3.154 3.318 2.193 167SOL Oe5 1001 3.093 3.195 2.234 167SOL He6 1002 3.160 3.153 2.284 168SOL He1 1003 1.244 2.241 1.236 168SOL Oe2 1004 1.158 2.219 1.205 168SOL Ce3 1005 1.100 2.133 1.303 168SOL Ce4 1006 0.972 2.197 1.357 168SOL Oe5 1007 0.989 2.224 1.496 168SOL He6 1008 0.924 2.170 1.538 169SOL He1 1009 2.849 0.179 3.396 169SOL Oe2 1010 2.776 0.122 3.377 169SOL Ce3 1011 2.758 0.144 3.237 169SOL Ce4 1012 2.614 0.190 3.217 169SOL Oe5 1013 2.531 0.103 3.295 169SOL He6 1014 2.477 0.066 3.228 170SOL He1 1015 0.289 0.760 0.500 170SOL Oe2 1016 0.226 0.806 0.553 170SOL Ce3 1017 0.221 0.738 0.679 170SOL Ce4 1018 0.260 0.836 0.789 170SOL Oe5 1019 0.323 0.951 0.730 170SOL He6 1020 0.406 0.958 0.774 171SOL He1 1021 1.306 1.414 1.383 171SOL Oe2 1022 1.221 1.374 1.385 171SOL Ce3 1023 1.150 1.437 1.492 171SOL Ce4 1024 1.113 1.333 1.599 171SOL Oe5 1025 1.138 1.202 1.548 171SOL He6 1026 1.058 1.151 1.558 172SOL He1 1027 1.241 1.219 3.004 172SOL Oe2 1028 1.225 1.140 3.052 172SOL Ce3 1029 1.258 1.172 3.187 172SOL Ce4 1030 1.129 1.162 3.269 172SOL Oe5 1031 1.018 1.147 3.180 172SOL He6 1032 0.963 1.221 3.198 173SOL He1 1033 2.821 0.844 2.448 173SOL Oe2 1034 2.774 0.875 2.524 173SOL Ce3 1035 2.678 0.965 2.469 173SOL Ce4 1036 2.542 0.914 2.517 173SOL Oe5 1037 2.569 0.800 2.600 173SOL He6 1038 2.525 0.728 2.557 174SOL He1 1039 2.376 2.879 2.975 174SOL Oe2 1040 2.349 2.965 3.000 174SOL Ce3 1041 2.210 2.969 2.969 174SOL Ce4 1042 2.133 3.006 3.096 174SOL Oe5 1043 2.051 3.120 3.069 174SOL He6 1044 2.023 3.115 2.979 175SOL He1 1045 1.790 0.973 2.514 175SOL Oe2 1046 1.775 1.030 2.588 175SOL Ce3 1047 1.880 1.127 2.579 175SOL Ce4 1048 1.958 1.117 2.710 175SOL Oe5 1049 1.888 1.196 2.806 175SOL He6 1050 1.950 1.255 2.847 176SOL He1 1051 2.638 3.398 3.312 176SOL Oe2 1052 2.632 3.305 3.297 176SOL Ce3 1053 2.630 3.252 3.430 176SOL Ce4 1054 2.753 3.164 3.452 176SOL Oe5 1055 2.710 3.036 3.498 176SOL He6 1056 2.749 3.025 3.583 177SOL He1 1057 2.452 2.101 0.325 177SOL Oe2 1058 2.502 2.176 0.356 177SOL Ce3 1059 2.500 2.265 0.244 177SOL Ce4 1060 2.439 2.398 0.289 177SOL Oe5 1061 2.537 2.467 0.367 177SOL He6 1062 2.557 2.547 0.319 178SOL He1 1063 1.945 3.369 0.550 178SOL Oe2 1064 1.886 3.433 0.513 178SOL Ce3 1065 1.968 3.549 0.496 178SOL Ce4 1066 1.903 3.665 0.572 178SOL Oe5 1067 1.861 3.763 0.477 178SOL He6 1068 1.906 3.843 0.501 179SOL He1 1069 1.916 1.482 1.516 179SOL Oe2 1070 1.847 1.535 1.552 179SOL Ce3 1071 1.888 1.667 1.518 179SOL Ce4 1072 1.898 1.741 1.651 179SOL Oe5 1073 1.866 1.647 1.754 179SOL He6 1074 1.790 1.684 1.797 180SOL He1 1075 1.672 3.202 2.582 180SOL Oe2 1076 1.693 3.244 2.664 180SOL Ce3 1077 1.565 3.283 2.715 180SOL Ce4 1078 1.547 3.205 2.845 180SOL Oe5 1079 1.679 3.177 2.892 180SOL He6 1080 1.680 3.200 2.984 181SOL He1 1081 2.736 1.582 2.218 181SOL Oe2 1082 2.700 1.510 2.266 181SOL Ce3 1083 2.760 1.515 2.396 181SOL Ce4 1084 2.645 1.540 2.494 181SOL Oe5 1085 2.590 1.413 2.531 181SOL He6 1086 2.592 1.417 2.626 182SOL He1 1087 0.661 2.995 0.452 182SOL Oe2 1088 0.648 3.063 0.516 182SOL Ce3 1089 0.604 2.999 0.637 182SOL Ce4 1090 0.706 3.036 0.745 182SOL Oe5 1091 0.654 3.147 0.820 182SOL He6 1092 0.645 3.122 0.911 183SOL He1 1093 1.126 0.812 1.337 183SOL Oe2 1094 1.115 0.810 1.431 183SOL Ce3 1095 1.165 0.680 1.464 183SOL Ce4 1096 1.281 0.692 1.563 183SOL Oe5 1097 1.247 0.615 1.678 183SOL He6 1098 1.315 0.550 1.677 184SOL He1 1099 1.203 0.553 0.316 184SOL Oe2 1100 1.296 0.538 0.312 184SOL Ce3 1101 1.316 0.411 0.375 184SOL Ce4 1102 1.207 0.399 0.482 184SOL Oe5 1103 1.184 0.531 0.530 184SOL He6 1104 1.097 0.552 0.499 185SOL He1 1105 2.484 0.872 2.166 185SOL Oe2 1106 2.508 0.785 2.195 185SOL Ce3 1107 2.391 0.706 2.181 185SOL Ce4 1108 2.352 0.657 2.320 185SOL Oe5 1109 2.355 0.514 2.327 185SOL He6 1110 2.270 0.492 2.361 186SOL He1 1111 2.210 0.261 1.198 186SOL Oe2 1112 2.299 0.255 1.166 186SOL Ce3 1113 2.380 0.210 1.275 186SOL Ce4 1114 2.487 0.316 1.300 186SOL Oe5 1115 2.605 0.280 1.229 186SOL He6 1116 2.673 0.276 1.295 187SOL He1 1117 2.340 0.878 1.783 187SOL Oe2 1118 2.372 0.880 1.872 187SOL Ce3 1119 2.451 0.997 1.893 187SOL Ce4 1120 2.383 1.074 2.007 187SOL Oe5 1121 2.448 1.042 2.130 187SOL He6 1122 2.476 1.125 2.166 188SOL He1 1123 1.452 2.530 2.051 188SOL Oe2 1124 1.500 2.527 2.132 188SOL Ce3 1125 1.572 2.403 2.126 188SOL Ce4 1126 1.530 2.319 2.247 188SOL Oe5 1127 1.479 2.409 2.345 188SOL He6 1128 1.527 2.390 2.425 189SOL He1 1129 0.547 1.626 2.951 189SOL Oe2 1130 0.601 1.687 2.999 189SOL Ce3 1131 0.559 1.814 2.949 189SOL Ce4 1132 0.504 1.889 3.071 189SOL Oe5 1133 0.605 1.887 3.173 189SOL He6 1134 0.619 1.978 3.193 190SOL He1 1135 1.722 2.258 1.207 190SOL Oe2 1136 1.638 2.248 1.166 190SOL Ce3 1137 1.627 2.108 1.136 190SOL Ce4 1138 1.504 2.054 1.209 190SOL Oe5 1139 1.456 2.156 1.298 190SOL He6 1140 1.457 2.113 1.382 191SOL He1 1141 1.830 1.009 0.324 191SOL Oe2 1142 1.888 1.084 0.327 191SOL Ce3 1143 1.839 1.173 0.226 191SOL Ce4 1144 1.792 1.294 0.306 191SOL Oe5 1145 1.768 1.246 0.439 191SOL He6 1146 1.723 1.164 0.424 192SOL He1 1147 2.990 0.465 0.225 192SOL Oe2 1148 3.045 0.472 0.148 192SOL Ce3 1149 3.056 0.614 0.128 192SOL Ce4 1150 3.204 0.652 0.140 192SOL Oe5 1151 3.212 0.783 0.198 192SOL He6 1152 3.261 0.777 0.279 193SOL He1 1153 0.139 2.852 2.272 193SOL Oe2 1154 0.114 2.941 2.292 193SOL Ce3 1155 0.234 3.013 2.262 193SOL Ce4 1156 0.271 3.090 2.388 193SOL Oe5 1157 0.151 3.109 2.464 193SOL He6 1158 0.143 3.202 2.478 194SOL He1 1159 0.600 0.722 2.758 194SOL Oe2 1160 0.583 0.668 2.833 194SOL Ce3 1161 0.702 0.684 2.911 194SOL Ce4 1162 0.670 0.750 3.046 194SOL Oe5 1163 0.676 0.649 3.147 194SOL He6 1164 0.590 0.649 3.187 195SOL He1 1165 2.236 1.925 2.090 195SOL Oe2 1166 2.296 1.991 2.123 195SOL Ce3 1167 2.329 1.949 2.256 195SOL Ce4 1168 2.300 2.065 2.351 195SOL Oe5 1169 2.423 2.094 2.419 195SOL He6 1170 2.406 2.081 2.511 196SOL He1 1171 0.916 3.295 0.224 196SOL Oe2 1172 0.827 3.321 0.208 196SOL Ce3 1173 0.806 3.419 0.310 196SOL Ce4 1174 0.690 3.377 0.400 196SOL Oe5 1175 0.627 3.265 0.339 196SOL He6 1176 0.632 3.196 0.403 197SOL He1 1177 0.946 1.406 0.556 197SOL Oe2 1178 0.857 1.420 0.527 197SOL Ce3 1179 0.800 1.293 0.493 197SOL Ce4 1180 0.668 1.275 0.569 197SOL Oe5 1181 0.665 1.360 0.684 197SOL He6 1182 0.652 1.294 0.751 198SOL He1 1183 0.094 2.173 2.512 198SOL Oe2 1184 0.163 2.200 2.453 198SOL Ce3 1185 0.095 2.285 2.361 198SOL Ce4 1186 0.151 2.427 2.375 198SOL Oe5 1187 0.293 2.421 2.396 198SOL He6 1188 0.305 2.457 2.483 199SOL He1 1189 2.094 1.968 1.038 199SOL Oe2 1190 2.157 1.943 1.103 199SOL Ce3 1191 2.213 2.066 1.151 199SOL Ce4 1192 2.200 2.067 1.303 199SOL Oe5 1193 2.210 1.932 1.349 199SOL He6 1194 2.285 1.931 1.408 200SOL He1 1195 0.570 2.782 1.470 200SOL Oe2 1196 0.566 2.689 1.487 200SOL Ce3 1197 0.618 2.674 1.620 200SOL Ce4 1198 0.509 2.615 1.709 200SOL Oe5 1199 0.444 2.723 1.776 200SOL He6 1200 0.453 2.710 1.869 201SOL He1 1201 1.187 0.233 2.233 201SOL Oe2 1202 1.136 0.154 2.242 201SOL Ce3 1203 1.006 0.201 2.276 201SOL Ce4 1204 1.015 0.350 2.309 201SOL Oe5 1205 1.152 0.390 2.298 201SOL He6 1206 1.154 0.460 2.235 202SOL He1 1207 2.575 1.137 1.579 202SOL Oe2 1208 2.570 1.230 1.593 202SOL Ce3 1209 2.433 1.269 1.574 202SOL Ce4 1210 2.383 1.339 1.701 202SOL Oe5 1211 2.337 1.469 1.664 202SOL He6 1212 2.244 1.468 1.679 203SOL He1 1213 2.864 3.176 1.150 203SOL Oe2 1214 2.782 3.219 1.170 203SOL Ce3 1215 2.817 3.345 1.227 203SOL Ce4 1216 2.746 3.355 1.362 203SOL Oe5 1217 2.669 3.237 1.384 203SOL He6 1218 2.705 3.203 1.465 204SOL He1 1219 2.992 2.203 2.634 204SOL Oe2 1220 3.009 2.271 2.698 204SOL Ce3 1221 2.949 2.390 2.647 204SOL Ce4 1222 2.836 2.430 2.743 204SOL Oe5 1223 2.882 2.537 2.825 204SOL He6 1224 2.893 2.498 2.911 205SOL He1 1225 3.004 2.937 2.882 205SOL Oe2 1226 3.094 2.909 2.887 205SOL Ce3 1227 3.101 2.769 2.918 205SOL Ce4 1228 3.192 2.748 3.039 205SOL Oe5 1229 3.121 2.682 3.144 205SOL He6 1230 3.164 2.599 3.160 206SOL He1 1231 0.713 0.820 2.236 206SOL Oe2 1232 0.671 0.813 2.320 206SOL Ce3 1233 0.743 0.899 2.409 206SOL Ce4 1234 0.790 0.813 2.526 206SOL Oe5 1235 0.711 0.849 2.639 206SOL He6 1236 0.776 0.885 2.699 207SOL He1 1237 2.275 3.158 1.857 207SOL Oe2 1238 2.270 3.074 1.899 207SOL Ce3 1239 2.319 3.085 2.032 207SOL Ce4 1240 2.210 3.037 2.128 207SOL Oe5 1241 2.229 2.898 2.155 207SOL He6 1242 2.243 2.894 2.248 208SOL He1 1243 2.900 3.112 2.378 208SOL Oe2 1244 2.817 3.067 2.375 208SOL Ce3 1245 2.855 2.930 2.368 208SOL Ce4 1246 2.790 2.858 2.487 208SOL Oe5 1247 2.711 2.953 2.558 208SOL He6 1248 2.744 2.945 2.646 209SOL He1 1249 1.990 2.107 0.471 209SOL Oe2 1250 1.946 2.034 0.432 209SOL Ce3 1251 1.809 2.067 0.458 209SOL Ce4 1252 1.768 1.988 0.583 209SOL Oe5 1253 1.643 1.921 0.562 209SOL He6 1254 1.587 1.959 0.629 210SOL He1 1255 1.268 2.989 2.466 210SOL Oe2 1256 1.239 2.927 2.531 210SOL Ce3 1257 1.304 2.965 2.652 210SOL Ce4 1258 1.195 2.994 2.755 210SOL Oe5 1259 1.078 2.920 2.719 210SOL He6 1260 1.051 2.874 2.797 211SOL He1 1261 1.526 1.898 1.712 211SOL Oe2 1262 1.485 1.901 1.797 211SOL Ce3 1263 1.530 2.021 1.861 211SOL Ce4 1264 1.407 2.107 1.891 211SOL Oe5 1265 1.303 2.067 1.801 211SOL He6 1266 1.270 2.147 1.763 212SOL He1 1267 3.253 3.111 1.250 212SOL Oe2 1268 3.191 3.094 1.319 212SOL Ce3 1269 3.261 3.043 1.433 212SOL Ce4 1270 3.227 3.136 1.549 212SOL Oe5 1271 3.146 3.243 1.500 212SOL He6 1272 3.062 3.228 1.542 213SOL He1 1273 1.444 2.347 1.287 213SOL Oe2 1274 1.402 2.431 1.294 213SOL Ce3 1275 1.506 2.527 1.266 213SOL Ce4 1276 1.522 2.624 1.383 213SOL Oe5 1277 1.409 2.609 1.470 213SOL He6 1278 1.367 2.693 1.474 214SOL He1 1279 1.802 0.653 1.800 214SOL Oe2 1280 1.824 0.581 1.857 214SOL Ce3 1281 1.700 0.511 1.874 214SOL Ce4 1282 1.663 0.516 2.022 214SOL Oe5 1283 1.773 0.571 2.095 214SOL He6 1284 1.796 0.509 2.161 215SOL He1 1285 2.109 0.502 2.781 215SOL Oe2 1286 2.054 0.578 2.793 215SOL Ce3 1287 2.134 0.694 2.769 215SOL Ce4 1288 2.131 0.775 2.899 215SOL Oe5 1289 2.040 0.711 2.988 215SOL He6 1290 1.977 0.780 3.009 216SOL He1 1291 2.954 2.988 0.179 216SOL Oe2 1292 2.883 2.978 0.241 216SOL Ce3 1293 2.942 3.010 0.367 216SOL Ce4 1294 2.858 3.120 0.433 216SOL Oe5 1295 2.726 3.110 0.379 216SOL He6 1296 2.670 3.095 0.454 217SOL He1 1297 2.587 1.389 2.180 217SOL Oe2 1298 2.517 1.331 2.155 217SOL Ce3 1299 2.400 1.404 2.195 217SOL Ce4 1300 2.359 1.333 2.325 217SOL Oe5 1301 2.466 1.241 2.346 217SOL He6 1302 2.516 1.286 2.411 218SOL He1 1303 0.102 0.157 2.826 218SOL Oe2 1304 0.021 0.194 2.859 218SOL Ce3 1305 -0.081 0.119 2.794 218SOL Ce4 1306 -0.170 0.062 2.905 218SOL Oe5 1307 -0.142 0.137 3.023 218SOL He6 1308 -0.226 0.173 3.048 219SOL He1 1309 1.550 2.640 2.269 219SOL Oe2 1310 1.580 2.718 2.314 219SOL Ce3 1311 1.642 2.670 2.434 219SOL Ce4 1312 1.565 2.726 2.555 219SOL Oe5 1313 1.649 2.821 2.622 219SOL He6 1314 1.660 2.780 2.706 220SOL He1 1315 0.308 0.129 0.462 220SOL Oe2 1316 0.330 0.165 0.547 220SOL Ce3 1317 0.224 0.254 0.582 220SOL Ce4 1318 0.161 0.204 0.713 220SOL Oe5 1319 0.242 0.252 0.820 220SOL He6 1320 0.279 0.174 0.858 221SOL He1 1321 0.188 1.133 0.874 221SOL Oe2 1322 0.185 1.189 0.950 221SOL Ce3 1323 0.122 1.311 0.910 221SOL Ce4 1324 0.004 1.340 1.003 221SOL Oe5 1325 0.022 1.269 1.126 221SOL He6 1326 0.021 1.337 1.193 222SOL He1 1327 2.661 2.778 0.214 222SOL Oe2 1328 2.604 2.722 0.265 222SOL Ce3 1329 2.576 2.798 0.382 222SOL Ce4 1330 2.424 2.820 0.390 222SOL Oe5 1331 2.399 2.940 0.463 222SOL He6 1332 2.354 2.998 0.404 223SOL He1 1333 2.587 2.508 0.543 223SOL Oe2 1334 2.627 2.539 0.622 223SOL Ce3 1335 2.527 2.537 0.726 223SOL Ce4 1336 2.387 2.540 0.666 223SOL Oe5 1337 2.310 2.640 0.733 223SOL He6 1338 2.364 2.675 0.802 224SOL He1 1339 2.600 0.297 0.294 224SOL Oe2 1340 2.684 0.271 0.326 224SOL Ce3 1341 2.690 0.129 0.306 224SOL Ce4 1342 2.719 0.059 0.439 224SOL Oe5 1343 2.761 0.155 0.536 224SOL He6 1344 2.706 0.148 0.613 225SOL He1 1345 2.465 3.444 2.730 225SOL Oe2 1346 2.506 3.386 2.794 225SOL Ce3 1347 2.405 3.302 2.849 225SOL Ce4 1348 2.399 3.317 3.002 225SOL Oe5 1349 2.512 3.390 3.051 225SOL He6 1350 2.554 3.332 3.113 226SOL He1 1351 1.820 1.024 2.903 226SOL Oe2 1352 1.811 0.984 2.988 226SOL Ce3 1353 1.680 1.026 3.025 226SOL Ce4 1354 1.690 1.128 3.139 226SOL Oe5 1355 1.826 1.169 3.154 226SOL He6 1356 1.826 1.262 3.137 227SOL He1 1357 0.521 2.321 0.212 227SOL Oe2 1358 0.573 2.325 0.291 227SOL Ce3 1359 0.514 2.423 0.377 227SOL Ce4 1360 0.619 2.530 0.409 227SOL Oe5 1361 0.555 2.658 0.416 227SOL He6 1362 0.574 2.690 0.503 228SOL He1 1363 0.891 2.866 -0.021 228SOL Oe2 1364 0.866 2.837 0.066 228SOL Ce3 1365 0.808 2.948 0.134 228SOL Ce4 1366 0.664 2.913 0.172 228SOL Oe5 1367 0.658 2.889 0.313 228SOL He6 1368 0.624 2.802 0.324 229SOL He1 1369 2.817 1.928 0.961 229SOL Oe2 1370 2.805 1.980 0.884 229SOL Ce3 1371 2.737 2.101 0.917 229SOL Ce4 1372 2.745 2.123 1.069 229SOL Oe5 1373 2.862 2.054 1.115 229SOL He6 1374 2.829 1.984 1.168 230SOL He1 1375 0.526 3.284 1.199 230SOL Oe2 1376 0.468 3.307 1.270 230SOL Ce3 1377 0.344 3.345 1.210 230SOL Ce4 1378 0.310 3.486 1.259 230SOL Oe5 1379 0.400 3.520 1.365 230SOL He6 1380 0.345 3.539 1.439 231SOL He1 1381 0.317 2.232 2.098 231SOL Oe2 1382 0.389 2.194 2.050 231SOL Ce3 1383 0.470 2.128 2.149 231SOL Ce4 1384 0.479 1.981 2.110 231SOL Oe5 1385 0.615 1.948 2.082 231SOL He6 1386 0.638 1.879 2.142 232SOL He1 1387 1.258 1.696 2.977 232SOL Oe2 1388 1.335 1.674 3.026 232SOL Ce3 1389 1.330 1.758 3.142 232SOL Ce4 1390 1.337 1.666 3.264 232SOL Oe5 1391 1.372 1.536 3.217 232SOL He6 1392 1.453 1.514 3.262 233SOL He1 1393 3.117 1.970 2.615 233SOL Oe2 1394 3.200 1.965 2.661 233SOL Ce3 1395 3.204 1.828 2.701 233SOL Ce4 1396 3.209 1.820 2.854 233SOL Oe5 1397 3.197 1.953 2.907 233SOL He6 1398 3.116 1.950 2.955 234SOL He1 1399 1.173 2.915 1.767 234SOL Oe2 1400 1.177 2.849 1.833 234SOL Ce3 1401 1.223 2.917 1.950 234SOL Ce4 1402 1.118 2.907 2.060 234SOL Oe5 1403 1.010 2.825 2.014 234SOL He6 1404 0.932 2.880 2.018 235SOL He1 1405 2.096 0.533 3.017 235SOL Oe2 1406 2.118 0.443 3.038 235SOL Ce3 1407 2.122 0.436 3.181 235SOL Ce4 1408 2.256 0.376 3.223 235SOL Oe5 1409 2.228 0.250 3.283 235SOL He6 1410 2.269 0.250 3.368 236SOL He1 1411 1.621 1.997 3.385 236SOL Oe2 1412 1.533 1.990 3.420 236SOL Ce3 1413 1.487 2.125 3.437 236SOL Ce4 1414 1.454 2.145 3.585 236SOL Oe5 1415 1.311 2.151 3.600 236SOL He6 1416 1.295 2.233 3.644 237SOL He1 1417 1.022 0.676 0.055 237SOL Oe2 1418 1.037 0.715 0.140 237SOL Ce3 1419 1.131 0.819 0.110 237SOL Ce4 1420 1.068 0.951 0.154 237SOL Oe5 1421 0.966 0.921 0.249 237SOL He6 1422 0.990 0.971 0.326 238SOL He1 1423 2.511 2.669 2.359 238SOL Oe2 1424 2.516 2.634 2.446 238SOL Ce3 1425 2.447 2.735 2.520 238SOL Ce4 1426 2.320 2.675 2.580 238SOL Oe5 1427 2.303 2.716 2.716 238SOL He6 1428 2.223 2.765 2.711 239SOL He1 1429 2.606 1.369 2.863 239SOL Oe2 1430 2.567 1.429 2.801 239SOL Ce3 1431 2.483 1.518 2.875 239SOL Ce4 1432 2.538 1.659 2.852 239SOL Oe5 1433 2.457 1.729 2.757 239SOL He6 1434 2.434 1.811 2.798 240SOL He1 1435 0.352 2.858 2.957 240SOL Oe2 1436 0.374 2.779 2.911 240SOL Ce3 1437 0.370 2.680 3.014 240SOL Ce4 1438 0.268 2.570 2.979 240SOL Oe5 1439 0.344 2.451 2.961 240SOL He6 1440 0.323 2.395 3.035 241SOL He1 1441 0.814 0.857 0.906 241SOL Oe2 1442 0.768 0.918 0.962 241SOL Ce3 1443 0.817 0.882 1.091 241SOL Ce4 1444 0.699 0.864 1.188 241SOL Oe5 1445 0.623 0.985 1.183 241SOL He6 1446 0.636 1.024 1.268 242SOL He1 1447 1.988 0.195 3.376 242SOL Oe2 1448 1.938 0.184 3.456 242SOL Ce3 1449 1.843 0.291 3.458 242SOL Ce4 1450 1.867 0.366 3.589 242SOL Oe5 1451 1.940 0.278 3.675 242SOL He6 1452 1.892 0.274 3.756 243SOL He1 1453 2.796 0.555 2.198 243SOL Oe2 1454 2.783 0.469 2.236 243SOL Ce3 1455 2.711 0.498 2.356 243SOL Ce4 1456 2.776 0.421 2.471 243SOL Oe5 1457 2.845 0.311 2.411 243SOL He6 1458 2.795 0.237 2.440 244SOL He1 1459 1.856 2.288 1.947 244SOL Oe2 1460 1.875 2.287 2.039 244SOL Ce3 1461 1.981 2.192 2.058 244SOL Ce4 1462 1.935 2.090 2.163 244SOL Oe5 1463 1.840 2.153 2.248 244SOL He6 1464 1.876 2.143 2.335 245SOL He1 1465 3.227 0.749 1.280 245SOL Oe2 1466 3.177 0.798 1.216 245SOL Ce3 1467 3.271 0.884 1.150 245SOL Ce4 1468 3.222 1.027 1.170 245SOL Oe5 1469 3.081 1.019 1.191 245SOL He6 1470 3.042 1.080 1.131 246SOL He1 1471 2.411 0.969 0.854 246SOL Oe2 1472 2.383 1.025 0.925 246SOL Ce3 1473 2.419 0.955 1.045 246SOL Ce4 1474 2.295 0.938 1.133 246SOL Oe5 1475 2.321 1.008 1.255 246SOL He6 1476 2.317 0.941 1.322 247SOL He1 1477 0.071 0.099 3.043 247SOL Oe2 1478 0.143 0.079 3.100 247SOL Ce3 1479 0.150 0.198 3.179 247SOL Ce4 1480 0.127 0.162 3.326 247SOL Oe5 1481 0.187 0.036 3.355 247SOL He6 1482 0.115 -0.021 3.378 248SOL He1 1483 1.246 -0.009 1.381 248SOL Oe2 1484 1.211 0.061 1.434 248SOL Ce3 1485 1.094 0.099 1.361 248SOL Ce4 1486 0.970 0.082 1.449 248SOL Oe5 1487 1.007 0.104 1.586 248SOL He6 1488 0.946 0.171 1.615 249SOL He1 1489 0.147 0.129 2.519 249SOL Oe2 1490 0.196 0.070 2.574 249SOL Ce3 1491 0.330 0.118 2.578 249SOL Ce4 1492 0.365 0.143 2.725 249SOL Oe5 1493 0.260 0.085 2.803 249SOL He6 1494 0.298 0.026 2.866 250SOL He1 1495 0.520 3.035 1.896 250SOL Oe2 1496 0.547 3.039 1.986 250SOL Ce3 1497 0.616 3.164 1.998 250SOL Ce4 1498 0.551 3.250 2.106 250SOL Oe5 1499 0.633 3.364 2.133 250SOL He6 1500 0.662 3.354 2.222 251SOL He1 1501 1.909 2.586 3.048 251SOL Oe2 1502 1.882 2.656 3.105 251SOL Ce3 1503 1.973 2.641 3.214 251SOL Ce4 1504 1.888 2.616 3.339 251SOL Oe5 1505 1.763 2.683 3.321 251SOL He6 1506 1.751 2.736 3.399 252SOL He1 1507 2.437 2.228 0.526 252SOL Oe2 1508 2.392 2.219 0.609 252SOL Ce3 1509 2.447 2.100 0.664 252SOL Ce4 1510 2.334 1.997 0.668 252SOL Oe5 1511 2.213 2.067 0.699 252SOL He6 1512 2.173 2.018 0.769 253SOL He1 1513 2.489 2.298 2.906 253SOL Oe2 1514 2.463 2.260 2.989 253SOL Ce3 1515 2.514 2.350 3.088 253SOL Ce4 1516 2.394 2.415 3.158 253SOL Oe5 1517 2.276 2.357 3.102 253SOL He6 1518 2.238 2.425 3.049 254SOL He1 1519 0.613 1.395 0.261 254SOL Oe2 1520 0.546 1.337 0.229 254SOL Ce3 1521 0.438 1.422 0.189 254SOL Ce4 1522 0.313 1.381 0.267 254SOL Oe5 1523 0.337 1.254 0.329 254SOL He6 1524 0.269 1.196 0.299 255SOL He1 1525 2.279 3.121 0.198 255SOL Oe2 1526 2.283 3.116 0.293 255SOL Ce3 1527 2.210 3.231 0.337 255SOL Ce4 1528 2.088 3.186 0.418 255SOL Oe5 1529 2.103 3.234 0.552 255SOL He6 1530 2.108 3.156 0.606 256SOL He1 1531 2.051 0.121 0.160 256SOL Oe2 1532 2.113 0.056 0.188 256SOL Ce3 1533 2.204 0.041 0.079 256SOL Ce4 1534 2.345 0.082 0.121 256SOL Oe5 1535 2.385 0.196 0.044 256SOL He6 1536 2.456 0.167 -0.011 257SOL He1 1537 0.100 2.182 3.429 257SOL Oe2 1538 0.183 2.176 3.384 257SOL Ce3 1539 0.204 2.036 3.362 257SOL Ce4 1540 0.324 1.999 3.450 257SOL Oe5 1541 0.350 2.112 3.532 257SOL He6 1542 0.334 2.081 3.620 3.46721 3.46721 3.46721 regressiontests-2026.2/complex/ethyleenglycol/eg.itp000066400000000000000000000023621510733302300226570ustar00rootroot00000000000000[ defaults ] ;nonbond-type combinationrule 1 1 [ atomtypes ] ;type mass charge c6 c12 HEG 1.0079 0.435 A 28.8666e-9 136.1488e-15 OEG 15.9994 -0.7 A 2.3819e-3 1.9942e-6 CEG 14.0268 0.265 A 7.0026e-3 24.8305e-6 [ bondtypes ] ;typei typej funct b0 cb CEG CEG 1 0.1530 100416 CEG OEG 1 0.1430 142256 OEG HEG 1 0.0945 219660 [ angletypes ] ;typei typej typek funct th0 cth CEG OEG HEG 1 108.5 205.016 CEG CEG OEG 1 108 334.72 [ dihedraltypes ] ;typei typek funct OEG CEG 3 9.6232 -23.012 -12.552 26.7776 21.7568 4.6024 CEG CEG 3 4.3848 -7.6316 0.4853 12.5018 0.000 0.000 [ moleculetype ] ; name nrexcl EG 5 [ atoms ] ;nr type resnr residu atom cgnr charge 1 HEG 1 SOL He1 1 0.435 2 OEG 1 SOL Oe2 1 -0.7 3 CEG 1 SOL Ce3 1 0.265 4 CEG 1 SOL Ce4 2 0.265 5 OEG 1 SOL Oe5 2 -0.7 6 HEG 1 SOL He6 2 0.435 [ bonds ] ;ai aj 1 2 2 3 3 4 4 5 5 6 [ angles ] ;ai aj ak 1 2 3 2 3 4 3 4 5 4 5 6 [ dihedrals ] ; N.b, Params from DEG OPLS-AA Hoffman et al., J. Phys. Chem. B, 2023, 127, 1178-1196. ; Do not use for production simulations. ;ai aj ak al funct 1 2 3 4 3 0.979 2.937 0.000 -3.916 0.000 0.000 0 0 0 0 0 0 2 3 4 5 3 9.035 -9.035 0.000 0.000 0.000 0.000 0 0 0 0 0 0 3 4 5 6 3 0.979 2.937 0.000 -3.916 0.000 0.000 0 0 0 0 0 0 regressiontests-2026.2/complex/ethyleenglycol/grompp.mdp000066400000000000000000000247571510733302300235700ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: mark (1302) ; On host: amd2 ; At date: Wed Dec 19 13:43:18 2012 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0.0 dt = 0.001 nsteps = 20 ; For exact run continuation or redoing part of a run init_step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 1 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld-seed = 1993 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 0.000100 emstep = 0.010000 ; Max number of iterations in relax-shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 1000 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 20 nstvout = 20 nstfout = 20 ; Output frequency for energies to log file and energy file nstlog = 0 nstcalcenergy = 1 nstenergy = 1 ; Output frequency and precision for .xtc file nstxtcout = 0 xtc-precision = 1000 ; This selects the subset of atoms for the .xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; Selection of energy groups energygrps = System ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) cutoff-scheme = Verlet ; nblist update frequency nstlist = 5 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-drift = 0.005 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 1 ; long-range cut-off for switched potentials rlistlong = -1 nstcalclr = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = Cut-off coulomb-modifier = Potential-shift-Verlet rcoulomb-switch = 0 rcoulomb = 1 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon_rf = 1 ; Method for doing Van der Waals vdw-type = Cut-off vdw-modifier = Potential-shift-Verlet ; cut-off lengths rvdw-switch = 0 rvdw = 1 ; Apply long range dispersion corrections for Energy and Pressure DispCorr = No ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Seperate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 0 fourier_ny = 0 fourier_nz = 0 ; EWALD/PME/PPPM parameters pme_order = 4 ewald_rtol = 1e-05 ewald_geometry = 3d epsilon_surface = 0 optimize_fft = no ; IMPLICIT SOLVENT ALGORITHM implicit_solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb_algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 1 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 2 ; Dielectric coefficient of the implicit solvent gb-epsilon-solvent = 80 ; Salt concentration in M for Generalized Born models gb_saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa-surface-tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling Tcoupl = yes nsttcouple = 5 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc-grps = System ; Time constant (ps) and reference temperature (K) tau_t = 1.000000e-01 ref_t = 2.980000e+02 ; pressure coupling Pcoupl = No Pcoupltype = Isotropic nstpcouple = 5 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 1.000000 compressibility = ref_p = 1.000000e+00 1.000000e+00 1.000000e+00 ; Scaling of reference coordinates, No, All or COM refcoord-scaling = No ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = no ; Number of time points to use for specifying annealing in each group annealing-npoints = ; List of times at the annealing points for each group annealing-time = ; Temp. at each annealing point, for each group. annealing-temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen_vel = no gen_temp = 300.000000 gen_seed = 173529 ; OPTIONS FOR BONDS constraints = all-bonds ; Type of constraint algorithm constraint-algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = no ; Relative tolerance of shake shake-tol = 1e-04 ; Highest order in the expansion of the constraint coupling matrix lincs-order = 4 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 1 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp-excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype = wall-density = wall-ewald-zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant-force pull = no ; ENFORCED ROTATION ; Enforced rotation: No or Yes rotation = no ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Equal ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre-fc = 1000 disre-tau = 0 ; Output frequency for pair distances to energy file nstdisreout = 100 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 100 ; Free energy variables free-energy = no couple-moltype = couple-lambda0 = vdw-q couple-lambda1 = vdw-q couple-intramol = no init-lambda = 0 init-lambda-state = 0 delta-lambda = 0 nstdhdl = 100 fep-lambdas = mass-lambdas = coul-lambdas = vdw-lambdas = bonded-lambdas = restraint-lambdas = temperature-lambdas = calc-lambda-neighbors = 0 init-lambda-weights = dhdl-print-energy = no sc-alpha = 0 sc-power = 0 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; simulated tempering variables simulated-tempering = no simulated-tempering-scaling = geometric sim-temp-low = 300 sim-temp-high = 300 ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = E-xt = E-y = E-yt = E-z = E-zt = ; 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LJ (SR) Coulomb (SR) Potential 3.97077e+02 4.05578e+03 -1.76660e+03 -1.38807e+04 -1.11944e+04 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86687e+02 -1.06077e+04 -1.08096e+04 4.22781e+01 -3.26380e+03 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) 4.32070e+03 -9.08842e+02 -1.58049e+01 -9.08842e+02 3.99943e+03 1.63747e+02 -1.58049e+01 1.63747e+02 4.55524e+03 Pressure (bar) -3.29493e+03 7.27523e+02 5.02524e+00 7.27523e+02 -3.03970e+03 -1.25395e+02 5.02524e+00 -1.25395e+02 -3.45676e+03 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.244512 2.201 0.6 NxN RF Elec. + LJ [V&F] 6.741840 364.059 94.5 NxN RF Electrostatics [V&F] 0.152544 5.492 1.4 Shift-X 0.001542 0.009 0.0 Angles 0.021588 3.627 0.9 RB-Dihedrals 0.016191 3.999 1.0 Virial 0.033327 0.600 0.2 Stop-CM 0.033924 0.339 0.1 Calc-Ekin 0.033924 0.916 0.2 Lincs 0.029555 1.773 0.5 Lincs-Mat 0.283728 1.135 0.3 Constraint-V 0.056540 0.509 0.1 Constraint-Vir 0.026985 0.648 0.2 ----------------------------------------------------------------------------- Total 385.307 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Activity: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % -------------------------------------------------------------------------------- Neighbor search 1 1 1 0.014 0.050 2.7 Force 1 1 21 0.418 1.461 79.8 NB X/F buffer ops. 1 1 41 0.001 0.004 0.2 Write traj. 1 1 2 0.016 0.056 3.1 Update 1 1 21 0.003 0.011 0.6 Constraints 1 1 23 0.067 0.233 12.8 Rest 0.005 0.016 0.9 -------------------------------------------------------------------------------- Total 0.523 1.830 100.0 -------------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.523 0.523 99.9 (ns/day) (hour/ns) Performance: 3.467 6.922 Finished mdrun on rank 0 Fri Mar 1 09:09:47 2024 regressiontests-2026.2/complex/ethyleenglycol/reference_d.tpr000066400000000000000000002314141510733302300245400ustar00rootroot00000000000000%$VERSION 2025-dev-20240403-ce08ee95e7release2@ ؘ@ ؘ@ ؘEGSOLHe1HEGOe2OEGCe3CEGCe4Oe5He6ethylene glycolSystemWaterrest %%%%%%%%% >>>@(?>^d:=C)G,>crU>TX> e? >zE>crU>TX?c4Fc> G7?pp ͏>݃;X> e? >zE?pp ͏>݃;X?|ʠ> blP@[ @in@[ @in@[@tQ@[@tQ?S@~"S@"R"R?1&x?1&x?M?M?Õ$/?Õ$/? 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F% ^F&@$+@ACR^W@TdEc^nq`@o {<΂{>@vp6R?vA6(+@wt8}?r!@<@m@b$KǛ=$Q@ZE@>xˆGMG_r}@\2}w@: 9q ĸ@TCN|@Y@Ifl@t7G@m2GW<&8,@*69\`F:;E!`D@^P(b@_KD`@5sUKlkM=>,@18wplA@gZN ۻ]@I E@og`@{8@sg0cgt\40g@MQ@o.h @q23jiDkG@{6vl|k>Η/iC@k2Љ.<2E]ڳ@|,@V>DPT@ya)h@ ~lA@;@>C~Q"[$@w Um~e+_z7@Jθ@RP.p,@UHVD,@A @ Q oef`Md5]@t @zWW\gld@ɉ@u96@jc?Y4N_X]1e>aDO)հ@ _2g(@^{oTl }]&7cuA=@{)L-?t\v}x j@(9@~P9:H:em B@@x b W@xPw[;QP怎?a}bH@dObF@Uzf^(la(ԂP_a,14pǕ,ht'bhp9@i'@wi@:Ī@k|*@W|-0t U &@X8R@s=;Q@ZYl$@1[+'$@Tʿ0x[N|g@CFx[VT@sD%ipga~$ t#vg@MM3@wz׽@A62=/@BэFuOoL@d};9H@{J@$]B/xbw: E@edٍ@P44p@\)t:N@R@qs@sFpQp:v .jV}}u)@"y@Cl2M`19T(<@HoY 37O:MHW!7@A[&35@Rq% %nx qXS=.gtx5@Yo/W٘ЫM>@qs&۰VeB{f,@i@[Ų@1 qy@bԦDzkUC UaD-G@aFK;@beZF> Sf@S8Keb.r@W?@x9_:8@muN`yku@ס F~>iu@tI wzl @{V_#@F`b ަ@@nM+Ԝ/ެXR0@ S[`[A|@ k@@Nރ" w7z,@ƢA7؅@cWgM|ѵL@H\bGPB@v/h@\sKGT@|6Py ع8,Hu@V8*`@MQp@T+r @ez?qV!lGlfx ZW'sgo@eT}_r_kj0f d@e< x@i쎼\-|@e@2MYPP)hV/ IK@~j1eÖ^zҟ?r\@}7ε@b+*Xإ@`=@5wvlWLƠf@~ |@pL@phn@B31rg `(` @]IUjrǠ2$@^i|@iDW@i#?^\z@u_Z@u qzkկeyTP{k}W@,~dZf@]lpqdv@.av@UJ<^P=I9@T=4bo 4@[''u@AW @RDmw@jDB!"zŒD# @KrUZb@&;և@aY8&@Dش}@UzA2o@#vO @hm_@`4khaE]7cHbx@N~~+H'p<:^@cQ@]S{\ISGz^j,M:SS Q$NVwVLeSA@[zj1Qregressiontests-2026.2/complex/ethyleenglycol/reference_d.warn000066400000000000000000000003551510733302300247000ustar00rootroot00000000000000WARNING 1 [file grompp.mdp]: The Berendsen thermostat does not generate the correct kinetic energy distribution, and should not be used for new production simulations (in our opinion). We would recommend the V-rescale thermostat. regressiontests-2026.2/complex/ethyleenglycol/reference_s.edr000066400000000000000000000115501510733302300245210ustar00rootroot00000000000000& AnglekJ/molRyckaert-Bell.kJ/molLJ (SR)kJ/mol Coulomb (SR)kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-SystemЕR?PbM C-EXS (@3(ԃ(ԃ>O}VHu05!E} UCC4UEe\CV CCO}V?ЕR?PbM?PbM CERS ) nAa((Ռ?Fd5#|E{V,C+:V,EaQCq C+:#Cq EH4D*]D*3D??Vĭ=}??ЕR?`bM?PbM C`EEh HT; )nB+I(7(@E~G@52E~iONC&NEe*CC&QCE"JD$ˆHD$˜63b{GIb̘Vě@E~?ЕR?htj~?PbM CE1lTw)Bԇ((@6IM52EuMC,XMEilC"C,W&CEc,MD# sD#8oZ qZWđ @6?ЕR?pbM?PbM CsE{%cUE*_B%((ѻAI58rEySC;S+EjBCC;C2ENʙD)hBD)h8QYCQZ)UwnbA?ЕR?tzG{?PbM CiE-8U|+XC$ls(i(A=L]5<E]:CO]:EoԟC[CNCEARoD0hnD0sBb |>tEsjC BBb C El J*DY\D: ̬bY]̫XĕwB)C?ЕR?zG{ ?PbM C E'__Yl/wD D'/((B ]N5PIE@JBJHE{2C xBC ǾE]=ĖoB ]?ЕR?+ I ?PbM CyE~YSZ0lD-?%*BGOv5Z,EUAm8UEsqB%AvhB&\EYRD+ D+AE 7EYY- BG?HЕR?tj~ ?PbM C"E}Y@ [$1 DN$5(Bm0O'5XjEp}] p~jEA0^ ApEJKNXrDAN}ZDAD0n`}?nYcՄBm/?ЕR?vȴ: ?PbM CЬdE|Ej. [1DV<$4H(/BwAN5X?7Efªpf|EBsªBsHERR[D:BSoD:A BSaXPC0KBwA?ЕR?1&y?PbM CդE{ M[2rD]$3t([BYO45R\ E isZ`i0EB9ZB:DEY=;ẂC>WtĀ9BHY?ЕR?bM?PbM CܔEx݄&\2oD} ")BL5Z ~E@ĊÑ®Ċ$E-B<Ñ <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 21 frames Energies (kJ/mol) Angle Ryckaert-Bell. LJ (SR) Coulomb (SR) Potential 3.97080e+02 4.05578e+03 -1.76660e+03 -1.38807e+04 -1.11944e+04 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86699e+02 -1.06077e+04 -1.08096e+04 4.22790e+01 -3.26343e+03 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) 4.32049e+03 -9.08299e+02 -1.53516e+01 -9.08300e+02 3.99892e+03 1.63511e+02 -1.53525e+01 1.63511e+02 4.55462e+03 Pressure (bar) -3.29475e+03 7.27094e+02 4.65896e+00 7.27094e+02 -3.03929e+03 -1.25208e+02 4.65968e+00 -1.25208e+02 -3.45626e+03 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.244512 2.201 0.6 NxN RF Elec. + LJ [V&F] 6.741840 364.059 94.5 NxN RF Electrostatics [V&F] 0.152544 5.492 1.4 Shift-X 0.001542 0.009 0.0 Angles 0.021588 3.627 0.9 RB-Dihedrals 0.016191 3.999 1.0 Virial 0.033327 0.600 0.2 Stop-CM 0.033924 0.339 0.1 Calc-Ekin 0.033924 0.916 0.2 Lincs 0.029555 1.773 0.5 Lincs-Mat 0.283728 1.135 0.3 Constraint-V 0.056540 0.509 0.1 Constraint-Vir 0.026985 0.648 0.2 ----------------------------------------------------------------------------- Total 385.307 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Activity: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % -------------------------------------------------------------------------------- Neighbor search 1 1 1 0.014 0.048 2.8 Force 1 1 21 0.385 1.348 78.8 NB X/F buffer ops. 1 1 41 0.001 0.003 0.2 Write traj. 1 1 2 0.016 0.055 3.2 Update 1 1 21 0.003 0.010 0.6 Constraints 1 1 23 0.066 0.232 13.5 Rest 0.004 0.015 0.9 -------------------------------------------------------------------------------- Total 0.489 1.711 100.0 -------------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.489 0.489 99.9 (ns/day) (hour/ns) Performance: 3.710 6.470 Finished mdrun on rank 0 Fri Mar 1 09:06:01 2024 regressiontests-2026.2/complex/ethyleenglycol/reference_s.tpr000066400000000000000000001174641510733302300245670ustar00rootroot00000000000000%$VERSION 2025-dev-20240403-ce08ee95e7release@]@]@]EGSOLHe1HEGOe2OEGCe3CEGCe4Oe5He6ethylene glycolSystemWaterrest %%%%%%%%% >>>@(?2S*J87 0:7nK07 0:;6;ӆ67nK0;ӆ6;v7KBCMBCMBC\)BC\)?z@;zA\\=7=7>n>n>>?>޸R?>޸RA333A333A`m>A`m>A`m>A`m>A333A333?>޸R?>޸R           $ $ ?bN@???Z@@?m?@G??ff@F{?Z?@=h?Õ?@>{?@G?Ƨ@E@Fv?ɺ^@@L?bN@ @H?T@'@J?h@/@Mp?`B@3C?\)?׍P?m?`B?1'??dZ?"??ƨ? ?T?? ??t??I???p??1?49X?9X?o?8??Ƈ+?>v?ٙ??a7?ܬ??nV?9@O@u?:^5@ X@?^5?@ \@?d@@( ?C @ X@,j?G@ h@0?!@@(u?bN?H@(Ĝ>T@7L@$/>{@hs@+F>?/@*M>-V?~@)&?Fy?^?"?6+?|?z?F??G?1??dZ???z? ??;?(?r@$j?G?V@#?+?X@*!?$?A@'w?b?o;@??Y@!&??\>?C?b>$?\)?G>??YX>^5?`?y#>ٙ??tz>j@)7@7L>@,/?Q>V@3o?X? 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C!jlœ~2VƒB)iCVâU"CnC~D4ê: "t*BbLDǟD.8A^0zB=Fœ;‰9dH#CCX4ł*$Bϙregressiontests-2026.2/complex/ethyleenglycol/reference_s.warn000066400000000000000000000003551510733302300247170ustar00rootroot00000000000000WARNING 1 [file grompp.mdp]: The Berendsen thermostat does not generate the correct kinetic energy distribution, and should not be used for new production simulations (in our opinion). We would recommend the V-rescale thermostat. regressiontests-2026.2/complex/ethyleenglycol/topol.top000066400000000000000000000001051510733302300234200ustar00rootroot00000000000000#include "eg.itp" [ system ] ethylene glycol [ molecules ] EG 257 regressiontests-2026.2/complex/field/000077500000000000000000000000001510733302300175775ustar00rootroot00000000000000regressiontests-2026.2/complex/field/conf.gro000066400000000000000000001273231510733302300212450ustar00rootroot00000000000000Water 648 1SOL OW 1 0.223 0.682 0.222 0.1335 -0.0314 0.4438 1SOL HW1 2 0.175 0.687 0.309 -0.7539 0.6382 -0.0731 1SOL HW2 3 0.158 0.661 0.149 0.8482 -0.4678 -0.0693 2SOL OW 4 0.189 0.312 0.968 -0.2463 -0.0701 0.4842 2SOL HW1 5 0.244 0.250 1.024 -0.6020 0.2073 1.1381 2SOL HW2 6 0.095 0.278 0.961 -0.3366 0.1770 0.4921 3SOL OW 7 1.858 0.436 0.564 -0.2306 0.0161 -0.0812 3SOL HW1 8 1.782 0.452 0.627 -0.0357 -1.0107 0.4107 3SOL HW2 9 1.833 0.365 0.498 0.2018 -0.1242 -0.0939 4SOL OW 10 0.540 1.358 1.261 0.7010 0.0622 -0.1364 4SOL HW1 11 0.444 1.351 1.289 0.3053 -0.4347 -1.5733 4SOL HW2 12 0.564 1.455 1.249 0.4697 0.2019 0.5075 5SOL OW 13 1.617 1.427 0.637 0.0694 -0.0667 -0.0542 5SOL HW1 14 1.599 1.435 0.735 0.4433 -1.3225 0.1338 5SOL HW2 15 1.543 1.469 0.585 0.5452 1.8537 0.7701 6SOL OW 16 1.718 0.731 0.844 0.0939 0.2575 -0.2078 6SOL HW1 17 1.734 0.808 0.783 -1.1002 -0.2028 -1.1118 6SOL HW2 18 1.802 0.711 0.895 0.6502 1.6143 -0.5688 7SOL OW 19 1.095 0.671 0.762 0.9564 0.3443 0.5100 7SOL HW1 20 1.180 0.718 0.785 -0.6638 3.3082 0.6329 7SOL HW2 21 1.037 0.665 0.844 -0.8767 2.5512 -0.5672 8SOL OW 22 1.659 0.695 0.171 -0.0858 0.0965 0.4963 8SOL HW1 23 1.632 0.680 0.076 1.6465 -1.0037 0.1413 8SOL HW2 24 1.627 0.618 0.227 2.7776 -1.5651 -0.0510 9SOL OW 25 0.692 1.230 1.085 -0.0357 0.2409 0.0912 9SOL HW1 26 0.628 1.261 1.155 0.7204 0.2824 0.7742 9SOL HW2 27 0.703 1.302 1.016 -1.2298 -0.0277 -0.3933 10SOL OW 28 0.896 0.671 1.861 -0.6666 -0.0333 -0.5163 10SOL HW1 29 0.844 0.731 1.923 0.8674 0.7979 -0.0040 10SOL HW2 30 0.929 0.724 1.783 0.3293 -0.2869 -0.2806 11SOL OW 31 0.737 0.987 0.736 -0.9003 0.0164 -0.1693 11SOL HW1 32 0.797 1.013 0.812 -1.1313 -0.0065 0.0221 11SOL HW2 33 0.650 1.034 0.746 -0.2582 1.5213 -1.4710 12SOL OW 34 0.710 1.212 1.724 -0.1804 0.4069 0.6154 12SOL HW1 35 0.769 1.283 1.763 1.1373 1.3361 -2.9099 12SOL HW2 36 0.630 1.255 1.681 0.5724 -0.1987 -1.4516 13SOL OW 37 0.313 1.384 1.016 0.1568 -0.3924 0.0681 13SOL HW1 38 0.345 1.291 1.000 -0.3888 -0.6665 0.5626 13SOL HW2 39 0.378 1.449 0.976 0.8918 -0.9598 0.3257 14SOL OW 40 1.423 1.578 1.373 0.0035 -0.2605 0.1721 14SOL HW1 41 1.508 1.620 1.406 0.1137 -0.8921 0.6943 14SOL HW2 42 1.345 1.634 1.402 0.1332 -0.5469 1.0793 15SOL OW 43 0.441 0.396 1.446 -0.1251 -0.9693 0.5253 15SOL HW1 44 0.439 0.385 1.546 -1.3902 0.3010 0.6487 15SOL HW2 45 0.374 0.335 1.405 0.7722 -1.8877 0.3963 16SOL OW 46 1.638 0.481 0.746 0.2497 0.0193 0.0340 16SOL HW1 47 1.585 0.508 0.665 1.3779 0.2892 -0.6301 16SOL HW2 48 1.663 0.563 0.798 -0.2342 -0.1319 0.5054 17SOL OW 49 0.225 1.829 0.393 -0.0523 -0.7171 0.3459 17SOL HW1 50 0.208 1.884 0.475 0.7760 -1.4810 1.0442 17SOL HW2 51 0.319 1.844 0.362 -0.7831 0.6511 -1.3170 18SOL OW 52 1.096 1.179 1.745 -0.5426 0.0684 0.4650 18SOL HW1 53 1.110 1.190 1.647 -0.4663 1.1496 0.5854 18SOL HW2 54 1.111 1.084 1.771 0.7307 0.0320 -0.3616 19SOL OW 55 0.224 1.591 0.559 0.2741 -0.0566 0.2407 19SOL HW1 56 0.217 1.669 0.497 0.8632 0.7154 1.1278 19SOL HW2 57 0.148 1.593 0.624 -1.1763 -1.6846 -1.3462 20SOL OW 58 0.328 1.107 0.943 0.5342 0.3382 -0.0195 20SOL HW1 59 0.403 1.060 0.990 -0.0088 0.7229 1.2395 20SOL HW2 60 0.250 1.117 1.005 -0.6774 -0.3211 -1.4140 21SOL OW 61 0.652 0.000 1.357 0.0598 -0.0037 -0.2653 21SOL HW1 62 0.587 -0.012 1.431 -0.2896 -0.6655 -0.6812 21SOL HW2 63 0.723 0.065 1.385 -0.8289 0.7958 0.1462 22SOL OW 64 0.632 1.188 0.305 0.1792 -0.0988 0.4775 22SOL HW1 65 0.651 1.099 0.345 0.0410 -0.7965 -0.9636 22SOL HW2 66 0.717 1.241 0.298 0.3590 -0.3473 0.7939 23SOL OW 67 1.651 0.146 1.509 0.4426 -0.3183 -0.0279 23SOL HW1 68 1.733 0.199 1.489 0.2844 -0.0605 0.0031 23SOL HW2 69 1.610 0.178 1.595 0.1863 -0.2963 -0.1579 24SOL OW 70 0.120 0.652 0.475 0.2017 -0.1673 -0.4128 24SOL HW1 71 0.083 0.563 0.502 0.6339 -0.1046 0.4325 24SOL HW2 72 0.173 0.689 0.552 0.0671 0.7879 -0.7870 25SOL OW 73 0.011 1.760 0.225 0.2409 -0.0290 0.2116 25SOL HW1 74 0.089 1.776 0.285 0.6612 0.1949 -0.3866 25SOL HW2 75 -0.015 1.847 0.182 -1.4770 0.2652 1.7709 26SOL OW 76 0.022 1.551 0.073 0.2845 0.2105 -0.1116 26SOL HW1 77 0.060 1.469 0.115 -2.6068 -0.9922 0.3235 26SOL HW2 78 0.014 1.624 0.141 0.6908 0.0851 0.0715 27SOL OW 79 1.548 0.862 0.574 0.3456 0.3542 -0.7110 27SOL HW1 80 1.608 0.860 0.495 0.4164 0.3803 -0.6578 27SOL HW2 81 1.596 0.900 0.653 0.3239 0.1889 -0.6158 28SOL OW 82 1.666 1.173 0.491 0.0998 0.6428 -0.6803 28SOL HW1 83 1.677 1.255 0.548 0.9892 -0.2507 0.4732 28SOL HW2 84 1.680 1.197 0.395 1.9792 1.5593 -0.2066 29SOL OW 85 0.045 0.807 1.611 0.3461 -0.0937 -0.1610 29SOL HW1 86 0.030 0.840 1.704 -0.1751 -0.3989 -0.1341 29SOL HW2 87 -0.007 0.863 1.547 0.9205 0.2879 -0.2975 30SOL OW 88 0.585 1.379 0.675 -0.1985 -0.0563 -0.1775 30SOL HW1 89 0.546 1.287 0.680 -0.7097 0.1741 0.1924 30SOL HW2 90 0.587 1.409 0.580 -0.1662 -0.3959 -0.2844 31SOL OW 91 1.179 1.250 1.500 0.5663 0.1689 0.1332 31SOL HW1 92 1.165 1.249 1.401 0.1855 1.0463 0.1677 31SOL HW2 93 1.276 1.235 1.520 0.7381 0.5304 -0.3963 32SOL OW 94 0.882 0.084 0.686 -0.0752 -0.6095 0.3949 32SOL HW1 95 0.937 0.106 0.606 0.0514 -1.6376 0.1862 32SOL HW2 96 0.790 0.123 0.677 0.6896 1.3643 0.8736 33SOL OW 97 0.198 1.091 1.351 -0.2425 0.5535 0.0644 33SOL HW1 98 0.249 1.006 1.363 -0.7503 0.1018 -0.9073 33SOL HW2 99 0.178 1.104 1.254 -0.8355 1.3874 0.2955 34SOL OW 100 1.505 0.924 0.222 0.6171 0.4747 0.2035 34SOL HW1 101 1.556 0.840 0.202 -0.3980 0.1190 -0.9610 34SOL HW2 102 1.418 0.900 0.265 0.0029 0.8609 -0.7904 35SOL OW 103 1.313 0.030 1.659 0.0748 0.2893 -0.0324 35SOL HW1 104 1.300 0.129 1.647 3.2547 0.6381 -1.1373 35SOL HW2 105 1.277 -0.018 1.579 1.1132 0.8103 -0.8312 36SOL OW 106 0.415 0.363 1.718 -0.2601 -0.1285 -0.4339 36SOL HW1 107 0.471 0.440 1.747 -0.8161 -0.0040 0.3249 36SOL HW2 108 0.318 0.386 1.730 -0.3834 -1.6945 1.7435 37SOL OW 109 1.556 1.447 0.895 -0.5985 0.2211 0.0441 37SOL HW1 110 1.509 1.469 0.981 -1.3325 -1.5345 0.1167 37SOL HW2 111 1.543 1.350 0.874 1.9031 -0.0140 -0.6142 38SOL OW 112 1.672 1.873 0.515 -0.5145 -0.4017 -0.0582 38SOL HW1 113 1.670 1.777 0.490 0.0388 -0.5926 0.6097 38SOL HW2 114 1.714 1.883 0.605 -1.2619 0.3866 0.2175 39SOL OW 115 0.651 0.738 0.379 -0.2780 0.1056 -0.0799 39SOL HW1 116 0.713 0.815 0.400 -0.5636 0.3156 -0.0054 39SOL HW2 117 0.587 0.726 0.454 -1.5724 1.1175 -1.0128 40SOL OW 118 1.273 0.366 0.955 0.4172 -0.0106 -0.0482 40SOL HW1 119 1.243 0.273 0.934 -0.0344 0.0556 0.3016 40SOL HW2 120 1.229 0.397 1.039 0.5239 0.5433 -0.1965 41SOL OW 121 1.646 1.620 0.314 -0.3567 -0.2092 -0.2648 41SOL HW1 122 1.723 1.671 0.277 0.3044 -0.0937 1.2172 41SOL HW2 123 1.597 1.574 0.240 0.0907 1.1341 -1.4140 42SOL OW 124 0.667 0.570 1.511 0.4073 -0.0850 -0.1691 42SOL HW1 125 0.729 0.523 1.573 0.7041 -0.3129 -0.6406 42SOL HW2 126 0.594 0.508 1.483 -1.1836 0.7560 1.9595 43SOL OW 127 1.217 0.680 1.600 -0.1467 0.1120 0.0000 43SOL HW1 128 1.267 0.604 1.643 -0.5415 0.2213 0.6537 43SOL HW2 129 1.271 0.764 1.609 -0.0522 0.0581 -0.0599 44SOL OW 130 0.959 0.811 1.627 -0.2852 0.0072 0.2288 44SOL HW1 131 1.056 0.789 1.619 -0.4353 -0.1757 -1.3252 44SOL HW2 132 0.930 0.863 1.547 -0.9731 2.0105 1.7449 45SOL OW 133 1.014 0.228 1.208 0.0528 0.2358 -0.0610 45SOL HW1 134 0.940 0.288 1.237 1.2935 1.1856 1.2480 45SOL HW2 135 0.986 0.175 1.128 -1.7355 1.1576 -0.0531 46SOL OW 136 1.095 0.644 0.472 0.2478 0.1952 0.6542 46SOL HW1 137 1.083 0.672 0.568 -0.6707 1.8863 0.0654 46SOL HW2 138 1.006 0.620 0.433 0.3755 1.2336 -0.2852 47SOL OW 139 0.224 0.769 0.686 -0.0033 0.3176 0.0928 47SOL HW1 140 0.275 0.767 0.772 0.7576 2.0332 -0.2901 47SOL HW2 141 0.158 0.844 0.688 -0.1906 0.1806 -0.6993 48SOL OW 142 0.196 1.827 1.517 0.0157 -0.3581 0.0641 48SOL HW1 143 0.172 1.792 1.608 -1.5068 1.5486 0.4198 48SOL HW2 144 0.131 1.791 1.450 0.3991 -0.7717 -0.0907 49SOL OW 145 0.881 0.301 0.255 -0.2816 0.5014 -0.5101 49SOL HW1 146 0.948 0.337 0.190 0.2454 -0.1271 -0.3148 49SOL HW2 147 0.812 0.248 0.206 -0.9445 1.5787 -0.7759 50SOL OW 148 1.591 0.617 1.759 0.3047 0.2395 0.2979 50SOL HW1 149 1.608 0.705 1.715 -0.8311 0.3677 0.1140 50SOL HW2 150 1.670 0.556 1.742 0.5413 0.7874 -0.6416 51SOL OW 151 1.384 1.148 0.547 0.4710 0.7715 -0.0215 51SOL HW1 152 1.480 1.141 0.522 1.0125 1.5097 1.7736 51SOL HW2 153 1.340 1.218 0.491 1.1979 1.0705 -0.2242 52SOL OW 154 0.588 0.091 0.910 -0.1600 0.0687 0.2174 52SOL HW1 155 0.602 0.121 1.005 -1.2497 2.2933 -0.2894 52SOL HW2 156 0.600 0.168 0.849 0.6654 -1.3896 -1.5124 53SOL OW 157 0.928 1.470 0.493 -0.0289 0.1182 0.0609 53SOL HW1 158 0.851 1.534 0.502 -0.0169 0.5229 -2.2580 53SOL HW2 159 0.944 1.424 0.580 -2.2047 0.8207 0.8640 54SOL OW 160 0.345 1.785 0.847 0.3631 -0.1164 0.5472 54SOL HW1 161 0.385 1.694 0.849 -0.1452 -0.4061 -1.6935 54SOL HW2 162 0.416 1.853 0.871 1.4289 -0.8695 -0.4308 55SOL OW 163 1.717 0.996 1.052 0.4505 0.3746 0.3508 55SOL HW1 164 1.683 0.957 0.966 1.7765 -0.6673 0.2923 55SOL HW2 165 1.640 1.035 1.103 -0.5507 -0.2192 -0.6741 56SOL OW 166 1.192 1.698 1.485 -0.0657 -0.4221 -0.4145 56SOL HW1 167 1.160 1.617 1.533 -0.5606 1.1665 1.9845 56SOL HW2 168 1.119 1.734 1.427 -0.7472 -0.1444 0.6050 57SOL OW 169 0.330 0.941 0.272 -0.0580 -0.8633 -0.2863 57SOL HW1 170 0.399 0.964 0.203 0.4983 -1.9442 -0.0959 57SOL HW2 171 0.306 0.844 0.264 -0.4553 -0.8438 0.6267 58SOL OW 172 1.333 0.772 0.788 -0.3569 -0.0373 -0.0663 58SOL HW1 173 1.372 0.748 0.877 0.1121 0.1143 -0.2254 58SOL HW2 174 1.407 0.788 0.723 -0.6826 0.6756 -0.2661 59SOL OW 175 0.500 1.340 1.614 -0.5522 0.3315 -0.0376 59SOL HW1 176 0.449 1.339 1.528 -0.2496 -1.0990 -0.2144 59SOL HW2 177 0.440 1.316 1.689 -0.7981 1.5055 0.1555 60SOL OW 178 1.202 1.678 0.201 0.2748 0.5587 -0.2369 60SOL HW1 179 1.126 1.668 0.265 1.1293 0.0833 0.7251 60SOL HW2 180 1.197 1.606 0.132 1.1893 -0.9427 1.2365 61SOL OW 181 0.224 0.205 1.378 0.1662 -0.5534 -0.2497 61SOL HW1 182 0.140 0.255 1.398 1.2184 0.9221 0.5698 61SOL HW2 183 0.236 0.132 1.446 -0.6875 -1.0753 -0.6533 62SOL OW 184 1.628 1.260 0.219 -0.5086 0.2148 0.4214 62SOL HW1 185 1.564 1.330 0.188 -0.4396 1.0085 1.9669 62SOL HW2 186 1.583 1.171 0.219 -0.5572 0.2207 -1.6990 63SOL OW 187 0.472 1.819 0.280 -0.0160 -0.1545 0.0811 63SOL HW1 188 0.542 1.837 0.350 0.1403 1.3896 -0.4577 63SOL HW2 189 0.500 1.741 0.225 0.5213 -0.5360 0.8864 64SOL OW 190 1.446 0.111 0.453 0.2337 0.1632 0.4707 64SOL HW1 191 1.427 0.089 0.358 0.2596 -0.2156 0.5533 64SOL HW2 192 1.538 0.081 0.478 -0.0187 -0.3530 0.8017 65SOL OW 193 0.170 1.792 1.054 0.1309 0.1365 0.0798 65SOL HW1 194 0.224 1.716 1.091 0.8791 1.0852 0.9882 65SOL HW2 195 0.188 1.802 0.956 1.4702 0.3087 0.3294 66SOL OW 196 0.936 1.711 0.811 -0.5871 -0.2479 -0.0534 66SOL HW1 197 1.016 1.651 0.804 -0.7888 -0.3271 -2.0194 66SOL HW2 198 0.946 1.787 0.746 -1.5310 0.4264 0.5799 67SOL OW 199 0.455 0.671 0.571 -0.1324 -0.3369 -0.3164 67SOL HW1 200 0.447 0.572 0.562 2.1625 -0.5006 -0.8514 67SOL HW2 201 0.369 0.708 0.608 -1.1041 -2.4683 -0.3513 68SOL OW 202 1.567 0.209 1.765 0.0603 0.8768 0.2596 68SOL HW1 203 1.509 0.257 1.831 0.7512 0.7946 0.9284 68SOL HW2 204 1.576 0.113 1.791 0.3737 0.8530 0.0668 69SOL OW 205 0.693 0.144 0.107 -0.0849 -0.0347 0.0912 69SOL HW1 206 0.756 0.066 0.110 0.1484 0.0303 -2.1057 69SOL HW2 207 0.636 0.138 0.024 0.3841 2.4741 -0.4608 70SOL OW 208 1.000 0.190 1.694 0.5682 0.5859 0.0079 70SOL HW1 209 1.081 0.244 1.672 1.2213 -0.2821 0.2684 70SOL HW2 210 1.019 0.132 1.772 -0.6670 1.1770 0.7632 71SOL OW 211 0.940 1.531 1.069 -0.2974 0.2565 -0.0359 71SOL HW1 212 0.873 1.492 1.007 0.0370 0.2863 -0.4243 71SOL HW2 213 0.955 1.470 1.147 0.0993 -0.3065 -0.5530 72SOL OW 214 1.077 0.645 1.375 -0.2696 0.2175 -0.1742 72SOL HW1 215 1.115 0.664 1.466 -1.2631 -1.4161 0.6081 72SOL HW2 216 1.129 0.695 1.306 0.9333 0.9437 1.2255 73SOL OW 217 0.783 1.406 0.869 -0.4229 0.6137 -0.3361 73SOL HW1 218 0.875 1.411 0.830 -0.1448 1.6555 0.4326 73SOL HW2 219 0.717 1.384 0.796 0.0459 2.8224 -1.4662 74SOL OW 220 0.879 0.395 0.941 -0.7686 -0.6169 0.0149 74SOL HW1 221 0.871 0.393 0.841 -0.4225 -0.8132 -0.0126 74SOL HW2 222 0.906 0.304 0.973 1.6884 0.0960 0.0575 75SOL OW 223 0.658 0.088 0.459 -0.1151 -0.7966 0.0706 75SOL HW1 224 0.643 0.131 0.548 -0.8174 1.0264 -0.8992 75SOL HW2 225 0.664 0.159 0.388 1.5640 -2.1445 -1.1836 76SOL OW 226 1.419 1.070 0.004 -0.1061 0.2381 -0.0130 76SOL HW1 227 1.462 1.017 0.077 0.0631 0.5986 0.1527 76SOL HW2 228 1.348 1.129 0.043 1.3562 1.9286 0.1659 77SOL OW 229 0.313 0.017 0.056 -0.3631 0.0070 -0.4128 77SOL HW1 230 0.389 0.050 0.000 0.8390 1.3679 1.9819 77SOL HW2 231 0.343 0.002 0.150 -2.9232 0.0774 0.4765 78SOL OW 232 1.013 0.163 0.467 -0.3981 0.5436 0.3150 78SOL HW1 233 0.945 0.204 0.405 -0.4592 1.4866 0.9944 78SOL HW2 234 1.099 0.212 0.459 0.5255 -1.2944 -1.2897 79SOL OW 235 0.812 0.645 1.291 0.0105 0.1299 -0.1894 79SOL HW1 236 0.751 0.637 1.370 -0.4833 0.5381 -0.5287 79SOL HW2 237 0.907 0.642 1.323 -0.1833 -0.9958 0.2808 80SOL OW 238 1.184 1.613 0.754 -0.0912 -0.1114 0.2747 80SOL HW1 239 1.211 1.656 0.668 -0.6487 1.3466 0.8169 80SOL HW2 240 1.250 1.635 0.825 -1.1247 1.0139 0.8919 81SOL OW 241 0.504 1.128 0.720 0.2242 -0.1930 0.4195 81SOL HW1 242 0.452 1.098 0.800 -0.4330 0.0902 0.1063 81SOL HW2 243 0.449 1.114 0.637 -0.0363 1.6790 0.2500 82SOL OW 244 1.240 1.754 0.505 0.1609 0.1388 -0.0598 82SOL HW1 245 1.299 1.834 0.499 -0.5654 0.6948 0.1305 82SOL HW2 246 1.156 1.770 0.453 -1.1291 0.5341 2.0597 83SOL OW 247 1.047 0.438 0.083 -0.1939 0.2248 0.0699 83SOL HW1 248 1.008 0.525 0.054 -0.3029 0.2392 0.2570 83SOL HW2 249 1.124 0.455 0.145 -1.1659 0.1720 1.3132 84SOL OW 250 0.064 0.596 1.422 -0.1420 -0.3408 0.1492 84SOL HW1 251 0.156 0.590 1.382 -0.7933 0.7666 -1.5482 84SOL HW2 252 0.054 0.684 1.468 -0.9180 0.2787 -1.1661 85SOL OW 253 0.593 0.194 1.157 -0.0650 0.5717 -0.1049 85SOL HW1 254 0.614 0.120 1.220 0.6340 0.0124 -0.9871 85SOL HW2 255 0.495 0.213 1.160 -0.3928 -0.9880 -0.5371 86SOL OW 256 0.812 0.470 0.672 0.0809 -0.1044 -0.3413 86SOL HW1 257 0.785 0.556 0.715 2.4614 0.6185 -0.2479 86SOL HW2 258 0.848 0.489 0.581 -0.2393 -1.1160 -0.6819 87SOL OW 259 0.911 0.105 0.969 -0.2641 -0.1904 -0.3649 87SOL HW1 260 0.872 0.113 0.877 -3.1364 -1.6335 0.6528 87SOL HW2 261 0.936 0.009 0.985 -1.5657 -0.3234 0.9956 88SOL OW 262 1.506 1.188 0.862 -0.2461 0.1197 -0.4713 88SOL HW1 263 1.417 1.168 0.821 0.0643 -0.1878 -1.0121 88SOL HW2 264 1.577 1.136 0.814 0.1159 -0.3321 0.5369 89SOL OW 265 1.404 0.672 1.033 -0.1160 -0.5846 -0.2216 89SOL HW1 266 1.358 0.589 1.063 0.8993 -0.7252 1.0014 89SOL HW2 267 1.496 0.675 1.073 -0.2518 1.2656 -0.0139 90SOL OW 268 1.752 0.807 0.394 0.0182 0.2240 0.2223 90SOL HW1 269 1.821 0.749 0.437 -0.2122 0.0731 0.3992 90SOL HW2 270 1.742 0.782 0.298 -1.3476 -1.2755 0.7200 91SOL OW 271 0.408 1.305 0.220 0.4247 0.3047 -0.2699 91SOL HW1 272 0.356 1.324 0.303 -0.4672 -0.5383 -0.6232 91SOL HW2 273 0.495 1.262 0.244 0.6977 1.1664 0.2905 92SOL OW 274 1.712 1.026 0.737 -0.0317 -0.7586 -0.1061 92SOL HW1 275 1.805 1.042 0.769 -0.6739 0.0436 1.4174 92SOL HW2 276 1.701 1.065 0.646 0.4822 1.1924 0.6473 93SOL OW 277 1.354 0.489 1.766 0.3488 0.0417 0.0631 93SOL HW1 278 1.352 0.431 1.848 1.0103 -1.3592 -0.9045 93SOL HW2 279 1.439 0.541 1.765 -0.1448 0.8847 0.8162 94SOL OW 280 0.562 0.318 0.280 0.0731 0.1051 0.1747 94SOL HW1 281 0.599 0.250 0.217 0.1154 -0.2041 0.5371 94SOL HW2 282 0.546 0.404 0.230 0.0551 -0.1560 -0.2676 95SOL OW 283 1.744 1.238 1.535 -0.2432 -0.0352 -0.2087 95SOL HW1 284 1.826 1.213 1.585 -0.4753 -0.3649 0.0108 95SOL HW2 285 1.752 1.331 1.501 0.5194 -0.3228 -0.8130 96SOL OW 286 0.968 1.379 1.296 0.5321 -0.4027 -0.2347 96SOL HW1 287 0.890 1.316 1.301 0.9958 -1.0390 -0.8458 96SOL HW2 288 0.950 1.459 1.353 -0.0738 -1.0812 0.5362 97SOL OW 289 1.663 1.575 1.770 0.6516 0.2613 0.3528 97SOL HW1 290 1.685 1.524 1.687 -0.6290 -0.9509 0.7412 97SOL HW2 291 1.748 1.595 1.820 1.1594 -2.0073 0.4793 98SOL OW 292 1.183 1.277 1.171 -0.3612 -0.0349 0.3886 98SOL HW1 293 1.104 1.332 1.199 -1.2115 -0.5855 -0.8782 98SOL HW2 294 1.169 1.243 1.078 1.0444 -0.7578 0.4223 99SOL OW 295 1.483 1.139 1.141 0.0094 -0.0758 -0.2285 99SOL HW1 296 1.492 1.227 1.187 -1.3155 -0.7929 1.4247 99SOL HW2 297 1.474 1.154 1.042 -2.0325 1.7382 0.2111 100SOL OW 298 0.961 1.755 1.352 0.3262 0.1364 0.1960 100SOL HW1 299 0.981 1.760 1.254 -2.4512 -1.7670 -0.5554 100SOL HW2 300 0.932 1.845 1.385 0.3067 0.5721 -0.9832 101SOL OW 301 0.826 0.974 1.811 0.1675 -0.1456 -0.1174 101SOL HW1 302 0.784 1.057 1.773 -0.2160 -0.6066 -0.7174 101SOL HW2 303 0.867 0.921 1.737 2.2311 0.5256 0.5262 102SOL OW 304 0.752 0.985 0.475 -0.0379 -0.0671 0.4188 102SOL HW1 305 0.741 0.975 0.574 -0.7444 2.2150 0.5967 102SOL HW2 306 0.839 1.030 0.456 1.1859 -2.5684 -0.1535 103SOL OW 307 0.406 0.873 1.344 0.4319 -0.3184 0.2508 103SOL HW1 308 0.482 0.875 1.409 -0.4180 -0.5420 1.2651 103SOL HW2 309 0.373 0.779 1.335 0.2099 -0.2056 -0.1234 104SOL OW 310 1.171 0.453 1.188 -0.2980 0.0846 0.4884 104SOL HW1 311 1.145 0.513 1.264 0.9146 1.2635 -0.0199 104SOL HW2 312 1.117 0.369 1.193 -1.4595 0.8727 1.6629 105SOL OW 313 0.074 1.619 1.303 -0.0077 -0.4181 0.2129 105SOL HW1 314 0.005 1.664 1.246 0.5923 -0.1888 -0.3459 105SOL HW2 315 0.160 1.610 1.251 0.1069 -1.5411 0.5685 106SOL OW 316 0.311 1.092 0.537 -0.3638 0.3654 0.0070 106SOL HW1 317 0.293 1.188 0.514 1.1297 0.4130 -1.0611 106SOL HW2 318 0.324 1.039 0.453 2.8423 0.0710 0.5968 107SOL OW 319 0.639 0.253 0.686 0.6764 -0.0229 0.0753 107SOL HW1 320 0.559 0.290 0.640 0.7495 0.2890 0.1967 107SOL HW2 321 0.711 0.322 0.689 0.2372 0.3986 1.7507 108SOL OW 322 1.252 1.356 0.422 -0.6106 0.1033 -0.3861 108SOL HW1 323 1.329 1.420 0.432 0.7412 -1.8354 2.1422 108SOL HW2 324 1.167 1.402 0.445 0.2903 1.1598 0.9355 109SOL OW 325 1.382 1.500 1.103 -0.1401 0.0835 0.2460 109SOL HW1 326 1.411 1.522 1.196 1.0402 0.6580 -0.2503 109SOL HW2 327 1.315 1.426 1.105 -0.5213 0.4643 1.5916 110SOL OW 328 1.468 0.547 0.533 -0.1822 -0.1727 -0.0293 110SOL HW1 329 1.388 0.520 0.585 -0.4734 -0.5301 -0.6527 110SOL HW2 330 1.465 0.646 0.515 0.4014 0.1238 1.4303 111SOL OW 331 0.346 1.619 1.169 0.8443 -0.1115 -0.1313 111SOL HW1 332 0.326 1.534 1.120 0.3189 0.3541 -0.7260 111SOL HW2 333 0.443 1.620 1.194 0.7136 -1.1920 0.4831 112SOL OW 334 0.472 0.780 1.749 -0.1302 0.0830 -0.2379 112SOL HW1 335 0.508 0.839 1.677 -2.3110 -0.8318 -2.1644 112SOL HW2 336 0.521 0.693 1.747 1.1011 0.7398 0.6693 113SOL OW 337 1.602 0.892 1.726 -0.2470 -0.0958 -0.2043 113SOL HW1 338 1.543 0.964 1.761 0.2571 -0.3037 1.0893 113SOL HW2 339 1.647 0.924 1.642 -1.8167 0.2305 -0.9426 114SOL OW 340 1.128 1.851 1.861 0.1299 -0.1295 -0.0508 114SOL HW1 341 1.173 1.816 1.943 0.3771 -1.8585 -0.9014 114SOL HW2 342 1.182 1.827 1.780 -1.4190 -0.7360 -0.9357 115SOL OW 343 0.516 0.123 1.756 -0.2728 -0.2081 0.0841 115SOL HW1 344 0.493 0.073 1.672 1.0925 0.2185 -0.5511 115SOL HW2 345 0.487 0.218 1.747 -0.5065 -0.2600 0.2719 116SOL OW 346 0.492 0.966 1.100 0.0062 -0.0745 -0.2674 116SOL HW1 347 0.580 0.921 1.084 -0.4334 -0.6425 -1.0853 116SOL HW2 348 0.458 0.941 1.190 0.9883 0.6611 0.3224 117SOL OW 349 1.188 0.782 1.162 0.4981 -0.4048 -0.6080 117SOL HW1 350 1.121 0.741 1.100 -0.7981 -0.8272 1.0530 117SOL HW2 351 1.280 0.756 1.133 -0.0107 0.1955 -2.9273 118SOL OW 352 1.212 0.508 0.281 0.1175 0.3459 -0.2572 118SOL HW1 353 1.246 0.432 0.336 -0.1723 0.2633 -0.1947 118SOL HW2 354 1.183 0.583 0.341 -0.0798 0.3047 -0.3000 119SOL OW 355 0.327 0.151 1.132 -0.1706 0.6766 0.1539 119SOL HW1 356 0.304 0.154 1.229 1.8127 -0.2968 0.6942 119SOL HW2 357 0.300 0.062 1.095 -1.5641 1.3102 -0.3654 120SOL OW 358 1.810 1.379 1.200 0.0717 0.4342 0.4915 120SOL HW1 359 1.729 1.375 1.259 -0.0530 0.0901 0.2910 120SOL HW2 360 1.888 1.409 1.255 0.1689 -0.8440 1.0585 121SOL OW 361 0.634 0.526 0.976 0.2518 -0.1061 -0.2447 121SOL HW1 362 0.718 0.471 0.980 1.2445 1.4451 0.7198 121SOL HW2 363 0.645 0.599 0.909 -0.9766 -0.9208 -1.3498 122SOL OW 364 1.830 0.895 0.027 -0.2688 0.4418 0.2428 122SOL HW1 365 1.740 0.891 -0.017 0.3521 0.3174 -1.0433 122SOL HW2 366 1.822 0.945 0.114 -1.4185 1.1415 -0.2475 123SOL OW 367 0.220 0.057 0.646 -0.1067 0.0868 0.5728 123SOL HW1 368 0.224 0.156 0.658 -1.8290 0.1637 0.7336 123SOL HW2 369 0.256 0.012 0.727 0.3102 0.5854 0.6668 124SOL OW 370 1.593 0.436 0.334 0.0171 -0.3178 0.0154 124SOL HW1 371 1.669 0.378 0.364 -1.4166 -2.2473 0.0868 124SOL HW2 372 1.535 0.458 0.413 -0.2125 0.0300 -0.2512 125SOL OW 373 0.984 0.669 1.020 0.1300 -0.3098 -0.3732 125SOL HW1 374 0.923 0.732 1.068 1.1195 0.3284 0.0798 125SOL HW2 375 0.950 0.576 1.030 -0.4521 -0.0294 0.3711 126SOL OW 376 1.103 1.489 1.639 -0.0946 -0.0118 0.1542 126SOL HW1 377 1.005 1.499 1.621 -0.1239 0.2250 0.4343 126SOL HW2 378 1.136 1.403 1.600 -0.2855 0.1964 -0.4707 127SOL OW 379 1.755 1.516 1.522 -0.6646 0.0710 0.0710 127SOL HW1 380 1.730 1.588 1.457 -1.0230 -0.6625 -0.6137 127SOL HW2 381 1.854 1.502 1.520 -0.6587 0.1573 -0.2088 128SOL OW 382 0.496 0.973 0.058 -0.0517 0.4503 -0.2005 128SOL HW1 383 0.589 1.008 0.076 -0.1089 -0.1144 1.2742 128SOL HW2 384 0.502 0.882 0.017 0.0496 -0.1329 1.0788 129SOL OW 385 1.434 0.326 0.120 0.1085 -0.4448 0.0234 129SOL HW1 386 1.393 0.245 0.161 1.0625 -1.1389 -0.3572 129SOL HW2 387 1.493 0.372 0.186 0.3284 -0.6170 -0.0507 130SOL OW 388 1.219 0.764 0.063 -0.0659 -0.1103 -0.2511 130SOL HW1 389 1.235 0.666 0.065 -0.6631 -0.2058 0.1787 130SOL HW2 390 1.235 0.799 -0.029 0.7789 -0.5009 -0.2511 131SOL OW 391 1.026 1.371 0.747 -0.3202 0.1293 -0.0149 131SOL HW1 392 1.046 1.299 0.813 1.4244 -0.5232 -1.2279 131SOL HW2 393 1.097 1.442 0.751 -1.7495 1.5451 0.8147 132SOL OW 394 0.357 0.787 0.930 0.5110 -0.0147 -0.2111 132SOL HW1 395 0.406 0.856 0.983 2.4620 -1.2343 -0.3589 132SOL HW2 396 0.373 0.697 0.970 -1.2988 -0.4888 -0.5209 133SOL OW 397 0.378 0.532 1.069 0.0143 -0.1060 -0.0268 133SOL HW1 398 0.332 0.447 1.042 0.7902 -0.7307 0.5685 133SOL HW2 399 0.476 0.524 1.051 0.2664 0.1974 1.1420 134SOL OW 400 0.589 0.545 1.799 -0.2432 -0.0785 0.4861 134SOL HW1 401 0.585 0.553 1.899 -0.8193 -1.5688 0.6052 134SOL HW2 402 0.671 0.494 1.773 0.3907 1.1080 0.1330 135SOL OW 403 1.180 0.365 1.603 0.1569 0.0378 -0.6332 135SOL HW1 404 1.248 0.395 1.670 -0.6026 -0.8574 0.5602 135SOL HW2 405 1.109 0.435 1.595 -0.6589 -0.5892 0.8066 136SOL OW 406 1.221 0.181 1.378 0.4457 0.4268 0.2127 136SOL HW1 407 1.205 0.245 1.453 0.7050 -0.2862 0.8861 136SOL HW2 408 1.142 0.180 1.317 -0.6446 -0.4824 1.5939 137SOL OW 409 0.044 1.286 0.227 0.6822 -0.0741 0.5370 137SOL HW1 410 -0.054 1.305 0.213 0.5291 -1.4673 -0.3496 137SOL HW2 411 0.057 1.189 0.242 1.8600 0.2295 1.4890 138SOL OW 412 -0.020 1.844 0.728 -0.5402 -0.0029 0.0080 138SOL HW1 413 -0.015 1.745 0.741 -0.0416 0.1676 1.1983 138SOL HW2 414 0.062 1.875 0.680 -0.6373 -0.1410 -0.2513 139SOL OW 415 0.480 1.531 0.882 0.1007 -0.0695 -0.1074 139SOL HW1 416 0.563 1.587 0.882 0.0583 -0.0061 -0.9445 139SOL HW2 417 0.491 1.456 0.817 0.0862 -0.9358 0.8780 140SOL OW 418 0.714 0.801 1.102 0.1409 -0.0602 -0.2863 140SOL HW1 419 0.751 0.750 1.179 -0.1132 0.9024 0.4744 140SOL HW2 420 0.680 0.737 1.033 -0.6643 -0.9063 0.8879 141SOL OW 421 0.086 0.686 1.016 0.5565 -0.4178 0.1912 141SOL HW1 422 0.168 0.733 0.983 0.9443 -1.6386 -0.6101 141SOL HW2 423 0.107 0.590 1.034 -0.7458 -0.7795 -0.1743 142SOL OW 424 0.220 0.639 1.732 -0.2131 -0.1574 0.5308 142SOL HW1 425 0.284 0.700 1.778 0.2970 -1.1736 1.1759 142SOL HW2 426 0.163 0.693 1.669 2.0779 0.6055 -0.9812 143SOL OW 427 1.225 0.924 1.716 -0.5337 -0.5384 0.1871 143SOL HW1 428 1.298 0.964 1.771 -0.3452 0.4284 -0.7312 143SOL HW2 429 1.237 0.951 1.620 -0.1182 -3.2407 -0.5556 144SOL OW 430 0.854 0.542 0.395 -0.0552 0.0863 -0.0097 144SOL HW1 431 0.866 0.458 0.343 0.1043 -0.2522 0.5782 144SOL HW2 432 0.770 0.588 0.364 -0.6087 -0.7270 0.2669 145SOL OW 433 1.677 0.765 1.172 -0.2531 0.6148 0.2088 145SOL HW1 434 1.750 0.697 1.176 -2.5162 -2.0460 -1.8803 145SOL HW2 435 1.709 0.846 1.122 1.1108 -0.7190 -1.1156 146SOL OW 436 0.172 1.470 1.593 -0.2044 -0.0015 0.0898 146SOL HW1 437 0.197 1.546 1.653 -0.8321 0.2972 -0.0219 146SOL HW2 438 0.186 1.384 1.641 2.8033 0.0550 -0.5968 147SOL OW 439 0.781 0.370 1.277 0.1137 0.0287 0.1758 147SOL HW1 440 0.699 0.326 1.241 0.1392 -0.4291 0.6725 147SOL HW2 441 0.765 0.469 1.285 -0.0230 0.0869 -0.7137 148SOL OW 442 0.855 1.546 1.500 0.2817 -0.1317 -0.2625 148SOL HW1 443 0.758 1.553 1.525 -0.0920 -1.9783 -1.1275 148SOL HW2 444 0.881 1.627 1.448 -0.7856 0.4186 0.0337 149SOL OW 445 0.517 0.582 0.194 -0.0380 0.1827 -0.4561 149SOL HW1 446 0.548 0.657 0.252 -0.7786 -1.0337 1.5869 149SOL HW2 447 0.419 0.591 0.176 0.2340 0.6753 -1.7160 150SOL OW 448 0.129 1.162 1.595 -0.0368 0.1392 -0.3051 150SOL HW1 449 0.150 1.093 1.665 -1.0964 -1.0455 -1.1368 150SOL HW2 450 0.157 1.128 1.505 0.6171 1.3448 -0.5718 151SOL OW 451 1.111 1.022 1.258 -0.4768 0.1330 0.0524 151SOL HW1 452 1.112 0.943 1.196 -1.2504 -0.1980 0.4603 151SOL HW2 453 1.163 1.097 1.217 -2.1824 0.4133 -1.6833 152SOL OW 454 1.275 0.837 0.328 -0.1094 -0.3481 -0.0957 152SOL HW1 455 1.217 0.804 0.403 -0.3694 1.1818 0.3807 152SOL HW2 456 1.250 0.790 0.244 -1.0849 -0.7229 0.3959 153SOL OW 457 1.745 1.777 1.145 -0.3732 -0.2341 0.1992 153SOL HW1 458 1.826 1.814 1.099 -0.1399 -0.3314 0.5300 153SOL HW2 459 1.663 1.804 1.095 0.0256 -2.5699 -1.7975 154SOL OW 460 1.353 1.717 0.952 -0.1497 -0.2621 0.2285 154SOL HW1 461 1.424 1.781 0.981 -0.8380 0.1997 0.9069 154SOL HW2 462 1.360 1.633 1.006 -0.4704 0.0013 0.6794 155SOL OW 463 0.101 1.140 1.103 0.2863 0.5570 0.0242 155SOL HW1 464 0.083 1.237 1.114 -0.2873 0.5997 -1.2514 155SOL HW2 465 0.014 1.090 1.100 0.5136 0.2320 -1.3234 156SOL OW 466 0.748 1.561 0.017 0.4123 0.0792 -1.1073 156SOL HW1 467 0.803 1.642 0.037 1.6644 -1.0254 0.0497 156SOL HW2 468 0.808 1.482 0.006 -0.9811 -1.3691 1.3111 157SOL OW 469 0.887 1.809 0.110 0.2608 0.0091 -0.0517 157SOL HW1 470 0.963 1.811 0.045 0.5380 -1.0683 0.2218 157SOL HW2 471 0.921 1.784 0.201 -0.4137 -0.4695 0.0758 158SOL OW 472 1.767 0.246 0.387 0.1963 0.0675 -0.0202 158SOL HW1 473 1.820 0.224 0.305 0.0667 -0.1527 -0.0439 158SOL HW2 474 1.735 0.162 0.430 0.2555 0.1839 0.2524 159SOL OW 475 1.435 1.553 0.481 0.3208 -0.6329 -0.0410 159SOL HW1 476 1.511 1.584 0.424 -0.2186 -0.8243 -0.8590 159SOL HW2 477 1.373 1.629 0.500 0.4152 -0.6059 0.1635 160SOL OW 478 0.172 1.693 1.770 -0.3096 0.1076 0.6144 160SOL HW1 479 0.106 1.633 1.815 -1.3176 0.5599 -0.2488 160SOL HW2 480 0.212 1.754 1.838 -1.0041 0.0429 1.0900 161SOL OW 481 1.251 1.044 0.746 -0.0000 -0.3496 0.2197 161SOL HW1 482 1.239 0.945 0.740 -1.0851 -0.1827 -0.5853 161SOL HW2 483 1.298 1.076 0.664 0.7168 -0.2527 0.6716 162SOL OW 484 0.743 1.205 1.427 0.4707 -0.4978 0.2624 162SOL HW1 485 0.723 1.251 1.514 1.6106 2.3775 -0.9381 162SOL HW2 486 0.671 1.226 1.361 1.5946 0.6154 -0.6464 163SOL OW 487 0.531 1.565 0.187 -0.3069 0.1915 -0.4053 163SOL HW1 488 0.617 1.553 0.138 -0.4625 0.1278 -0.6665 163SOL HW2 489 0.477 1.481 0.180 0.4527 -0.4853 1.4398 164SOL OW 490 1.640 1.750 1.419 0.1398 -0.2143 -0.2186 164SOL HW1 491 1.658 1.772 1.323 1.5164 0.4222 0.1738 164SOL HW2 492 1.633 1.834 1.472 -0.7237 -0.5623 0.2264 165SOL OW 493 1.812 0.214 0.912 -0.1066 0.2955 -0.0235 165SOL HW1 494 1.832 0.131 0.860 0.0069 -1.4016 2.6266 165SOL HW2 495 1.720 0.246 0.889 -0.5543 -1.1541 -0.3286 166SOL OW 496 0.215 0.319 0.692 0.0137 0.2421 -0.0294 166SOL HW1 497 0.142 0.371 0.649 0.7969 1.5394 0.1778 166SOL HW2 498 0.210 0.331 0.791 1.0302 1.0401 -0.0708 167SOL OW 499 1.226 1.457 0.033 -0.1656 -0.1740 -0.1611 167SOL HW1 500 1.219 1.365 0.070 -1.2112 -0.4943 -1.1292 167SOL HW2 501 1.195 1.458 -0.062 -0.9212 1.3271 0.0783 168SOL OW 502 0.878 0.969 1.413 0.1291 -0.3113 -0.0225 168SOL HW1 503 0.963 0.987 1.362 0.9602 -3.0358 0.3035 168SOL HW2 504 0.820 1.050 1.410 1.2101 0.4378 -3.2529 169SOL OW 505 1.020 1.086 0.400 -0.4305 -0.1394 0.0926 169SOL HW1 506 1.034 1.014 0.331 -0.1260 0.1875 -0.1858 169SOL HW2 507 1.096 1.085 0.465 -0.3628 0.0222 0.0133 170SOL OW 508 1.504 1.486 0.118 -0.4255 0.3664 -0.0110 170SOL HW1 509 1.406 1.474 0.103 -0.2804 0.5885 -1.1799 170SOL HW2 510 1.545 1.532 0.039 0.5224 0.7912 0.7168 171SOL OW 511 0.301 1.348 1.378 0.1079 -0.1533 -0.4688 171SOL HW1 512 0.239 1.397 1.439 0.4927 -2.0335 1.5114 171SOL HW2 513 0.270 1.253 1.368 1.5431 -0.5830 -1.0173 172SOL OW 514 1.551 1.344 1.325 0.3317 -0.2746 0.2631 172SOL HW1 515 1.555 1.274 1.396 -0.5720 -0.3831 0.2172 172SOL HW2 516 1.491 1.419 1.354 -0.8683 -0.7990 -0.7840 173SOL OW 517 1.090 1.185 0.926 0.0157 0.4369 -0.6239 173SOL HW1 518 1.024 1.115 0.953 1.2443 -0.7451 -0.5707 173SOL HW2 519 1.161 1.143 0.870 1.1952 1.4765 0.0613 174SOL OW 520 1.215 0.105 0.922 -0.2424 0.0639 0.5037 174SOL HW1 521 1.119 0.086 0.939 -0.3493 1.2731 1.3575 174SOL HW2 522 1.264 0.020 0.905 -1.3347 -0.6178 0.7277 175SOL OW 523 0.511 1.549 0.456 -0.3307 0.4837 0.1783 175SOL HW1 524 0.502 1.565 0.358 -0.4381 -1.1222 -0.0919 175SOL HW2 525 0.423 1.566 0.500 -0.9807 -1.2218 -0.3908 176SOL OW 526 1.815 0.344 1.424 -0.3565 0.4425 0.0707 176SOL HW1 527 1.850 0.438 1.430 -0.4612 0.4224 1.1926 176SOL HW2 528 1.782 0.326 1.331 -0.0172 1.4007 -0.2407 177SOL OW 529 0.255 1.329 0.432 0.0325 0.0379 -0.0318 177SOL HW1 530 0.192 1.336 0.355 0.6385 -0.2022 -0.5543 177SOL HW2 531 0.239 1.405 0.496 -0.0846 0.5601 -0.6807 178SOL OW 532 0.215 1.010 1.819 -0.0436 0.2959 -0.3209 178SOL HW1 533 0.139 0.972 1.872 -0.1764 1.3533 0.2685 178SOL HW2 534 0.300 0.997 1.869 0.1992 -1.0436 -1.0612 179SOL OW 535 0.848 0.149 1.446 -0.3865 -0.0063 -0.2310 179SOL HW1 536 0.843 0.246 1.420 0.8283 0.2034 0.2729 179SOL HW2 537 0.876 0.143 1.542 -2.9110 -0.8089 0.5003 180SOL OW 538 0.160 0.404 1.801 -0.2152 -0.0201 -0.7583 180SOL HW1 539 0.065 0.396 1.771 -0.3633 0.3869 -0.4176 180SOL HW2 540 0.192 0.498 1.786 -1.1341 0.9210 2.7144 181SOL OW 541 1.280 0.956 1.453 -0.2658 -0.1568 0.1513 181SOL HW1 542 1.212 0.977 1.383 -0.6659 -0.6235 0.3906 181SOL HW2 543 1.369 0.940 1.410 -0.3291 0.3639 -0.1717 182SOL OW 544 0.067 0.163 0.119 0.4413 0.0324 0.1377 182SOL HW1 545 0.083 0.251 0.076 -1.0594 -0.1167 -0.7563 182SOL HW2 546 0.149 0.105 0.110 1.1779 1.0667 0.1300 183SOL OW 547 1.228 1.209 0.153 -0.0054 0.4342 -0.1072 183SOL HW1 548 1.150 1.147 0.161 -0.2731 0.9061 0.9454 183SOL HW2 549 1.251 1.246 0.243 2.9586 -1.5391 0.0099 184SOL OW 550 0.624 0.836 1.509 0.2746 -0.3558 -0.2193 184SOL HW1 551 0.715 0.875 1.496 -0.2200 1.0212 0.3758 184SOL HW2 552 0.629 0.736 1.500 1.3272 -0.0866 -3.0044 185SOL OW 553 1.535 0.044 1.031 -0.0725 0.1388 -0.0384 185SOL HW1 554 1.536 0.117 0.963 0.5289 -1.3813 -1.6985 185SOL HW2 555 1.506 0.081 1.119 -1.0109 2.1151 -1.1388 186SOL OW 556 0.831 0.442 1.714 -0.3671 -0.7050 0.5736 186SOL HW1 557 0.859 0.517 1.774 -1.0794 1.0497 -1.2270 186SOL HW2 558 0.890 0.363 1.729 -0.4611 -0.2795 3.4761 187SOL OW 559 1.455 1.195 1.605 0.9379 0.2815 -0.0618 187SOL HW1 560 1.426 1.178 1.699 1.8764 -0.4486 0.1012 187SOL HW2 561 1.546 1.237 1.604 1.3240 -0.5490 -0.6557 188SOL OW 562 0.467 1.795 1.547 -0.2590 -0.1856 -0.3767 188SOL HW1 563 0.372 1.769 1.532 -0.0056 -1.5702 0.3561 188SOL HW2 564 0.514 1.723 1.598 1.4737 -0.0483 -1.7299 189SOL OW 565 1.503 0.924 1.303 0.3786 -0.1214 0.0514 189SOL HW1 566 1.560 0.858 1.254 -0.2831 -1.2457 0.7763 189SOL HW2 567 1.489 1.005 1.245 1.7062 -0.3382 -0.5958 190SOL OW 568 1.260 0.288 0.458 0.3585 -0.3535 0.4409 190SOL HW1 569 1.335 0.222 0.451 0.0919 -0.7739 1.4486 190SOL HW2 570 1.264 0.333 0.547 0.4356 0.8743 -0.1690 191SOL OW 571 0.678 0.716 0.791 -0.0474 0.0860 -0.2724 191SOL HW1 572 0.719 0.807 0.782 0.6094 -0.2380 -0.5787 191SOL HW2 573 0.610 0.703 0.719 0.3910 0.0513 -0.6804 192SOL OW 574 1.753 0.409 1.700 0.2263 -0.6693 -0.1591 192SOL HW1 575 1.785 0.377 1.610 0.5292 -1.0384 0.0783 192SOL HW2 576 1.691 0.342 1.739 -1.9994 0.6895 -1.2393 193SOL OW 577 1.725 0.963 1.486 0.2853 -0.1894 -0.0102 193SOL HW1 578 1.721 1.063 1.496 1.5391 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regressiontests-2026.2/complex/field/grompp.mdp000066400000000000000000000250241510733302300216100ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: rossen (1077) ; On host: tcbs21 ; At date: Sun Feb 23 08:49:14 2014 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0.0 dt = 0.001 nsteps = 10 ; For exact run continuation or redoing part of a run init_step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 1 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld-seed = 1993 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 0.001 emstep = 0.1 ; Max number of iterations in relax-shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 200 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 20 nstvout = 20 nstfout = 20 ; Output frequency for energies to log file and energy file nstlog = 0 nstcalcenergy = 1 nstenergy = 1 ; Output frequency and precision for .xtc file nstxout-compressed = 0 compressed-x-precision = 200 ; This selects the subset of atoms for the compressed ; trajectory file. You can select multiple groups. By ; default, all atoms will be written. compressed-x-grps = ; Selection of energy groups energygrps = ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups) cutoff-scheme = Verlet ; nblist update frequency nstlist = 5 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-tolerance = 0.005 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 0.9 ; long-range cut-off for switched potentials rlistlong = -1 nstcalclr = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = Cut-off coulomb-modifier = Potential-shift-Verlet rcoulomb-switch = 0 rcoulomb = 0.9 ; Relative dielectric constant for the medium and the reaction field epsilon_r = 1.0 epsilon_rf = 1 ; Method for doing Van der Waals vdw-type = Cut-off vdw-modifier = Potential-shift-Verlet ; cut-off lengths rvdw-switch = 0 rvdw = 0.9 ; Apply long range dispersion corrections for Energy and Pressure DispCorr = No ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Separate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 0 fourier_ny = 0 fourier_nz = 0 ; EWALD/PME/PPPM parameters pme_order = 4 ewald_rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald_geometry = 3d epsilon_surface = 0 optimize_fft = no ; IMPLICIT SOLVENT ALGORITHM implicit_solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb_algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 0 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 0 ; Dielectric coefficient of the implicit solvent gb-epsilon-solvent = 80 ; Salt concentration in M for Generalized Born models gb_saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa-surface-tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling tcoupl = no nsttcouple = -1 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc-grps = ; Time constant (ps) and reference temperature (K) tau-t = ref-t = ; pressure coupling Pcoupl = no Pcoupltype = Isotropic nstpcouple = -1 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 1.0 compressibility = ref_p = 1.0 1.0 1.0 ; Scaling of reference coordinates, No, All or COM refcoord-scaling = No ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = no ; Number of time points to use for specifying annealing in each group annealing-npoints = ; List of times at the annealing points for each group annealing-time = ; Temp. at each annealing point, for each group. annealing-temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen_vel = no gen_temp = 300 gen_seed = 173529 ; OPTIONS FOR BONDS constraints = none ; Type of constraint algorithm constraint-algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = yes ; Relative tolerance of shake shake-tol = 1e-04 ; Highest order in the expansion of the constraint coupling matrix lincs-order = 4 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 1 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp-excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype = wall-density = wall-ewald-zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant-force pull = no ; ENFORCED ROTATION ; Enforced rotation: No or Yes rotation = no ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Equal ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre_fc = 200 disre_tau = 1.25 ; Output frequency for pair distances to energy file nstdisreout = 20 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 0 ; Free energy variables free-energy = no couple-moltype = couple-lambda0 = vdw-q couple-lambda1 = vdw-q couple-intramol = no init-lambda = 0 init-lambda-state = 0 delta-lambda = 0 nstdhdl = 100 fep-lambdas = mass-lambdas = coul-lambdas = vdw-lambdas = bonded-lambdas = restraint-lambdas = temperature-lambdas = calc-lambda-neighbors = 1 init-lambda-weights = dhdl-print-energy = no sc-alpha = 0 sc-power = 0 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; simulated tempering variables simulated-tempering = no simulated-tempering-scaling = geometric sim-temp-low = 300 sim-temp-high = 300 ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) electric-field-x = 0.040 0 0 0 ; Ion/water position swapping for computational electrophysiology setups ; Swap positions along direction: no, X, Y, Z swapcoords = no ; AdResS parameters adress = no ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 regressiontests-2026.2/complex/field/reference_d.edr000066400000000000000000000074141510733302300225420ustar00rootroot00000000000000&LJ (SR)kJ/mol Coulomb (SR)kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol TemperatureKPressurebarVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-restK_ R?PbM`@<g>d"d@OM`Y:8UL@j)_vo 4@pp@>-\@Zo:@>-p0@ *YtwnV@Zo `tw]@\G@lna]6X$ʦ]6c*IU^@SL1$k@SL:894@j)_vo_ R?PbM?PbM`@ALNkֈv95 @Gu \ 2@j1CX$@s#u@=ďƖ@}'(@=ď@(z,Fc@}''\Fcy_@- 4@ErV\@.e@ ϊ?*@kLz_ R?htj~?PbM`@K_^\ߒ@:@ [:9>&@kۡ%:1@yAL)#b5.U<@}sqb5.;.@6|m'g@}s5m' @ui6dU^@88dwa35ŋ@88dUe@ßeM35Œ@ße7>-!c~L@kۡ%_ R?pbM?PbM`@Pi g @ܭ>;@lEX/R=1iT@8O(SԾv*U@vYJFSԾv)߹@ȧS pZ,@vYJEpZ,kr@J0*!I@zו/4㢯@z^̸,@:Q4㐜@:Q$QP]dܔp@lEX/R>_ R?tzG{?PbM`@TLfcwZ@`=-|j]@l lM~ /@)aJ1Qt@}Nj*k1QuH@ihnLnro̬@}Nj*וNnrom@~ "Yֻm}B@Z0B;3j@Z0BX"jd@?;3@nGi@l lM_ R?xtj~?PbM`@X3OA\qX@ŶLWbv@mmK--Kɧ@3$@!F@}O @!F |@];dBgDSAV@}Og gDSD@h.{TKOMJBL\8ŋ 2BL_(F}ch@N}%ŋ &@N| &͵@mmK--_ R?|1&y?PbM`@[u~3%/VA@)7\OJ@na6G٬@fQ`b'щb@{{A^9b'щ@~7m@{{Am7i@3!nAg@P:ʜ&a5*A@P:g8C@`Os6a5>@`O=d]@TNUI@na6G_ R?bM?PbM`@^b*JWJ[@|B >@nsX*,|@y |jČ)@qjČI@ZG[2@NہFb@~@NہF#@uB@]o>@Yމ[܃@ׂ}h Ur5?.aމ[r5?.#2e@xl @nsY_ R?nO< ?PbM`@a h6\Y{g?@y?-Sk܁@o 1* o7@ԌO^(@~P^'z@|EHeCQ#@~PeCQ$9@ 7"v@vLq(\E@vLt.l@jq(\@ku차a@^!}n@o 1* _ R?zG{ ?PbM`@b򍶴@H'}@'c_@o{"YňjJ@k7 S˵Nz@.S˵L.@HG e#@,ei@ 6@3o@yL(z@yJ^$|@Xd(z@XxH2' @z;(w]@o{"Yňregressiontests-2026.2/complex/field/reference_d.log000066400000000000000000000460171510733302300225530ustar00rootroot00000000000000Log file opened on Sun May 20 21:30:34 2018 Host: heat10.jf.intel.com pid: 106816 rank ID: 0 number of ranks: 1 :-) GROMACS - gmx mdrun, 2019-dev-20180518-7d5382b-local (double precision) (-: GROMACS is written by: Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Aldert van Buuren Rudi van Drunen Anton Feenstra Gerrit Groenhof Aleksei Iupinov Christoph Junghans Anca Hamuraru Vincent Hindriksen Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Pieter Meulenhoff Erik Marklund Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers Peter Tieleman Teemu Virolainen Christian Wennberg Maarten Wolf and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2017, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2019-dev-20180518-7d5382b-local (double precision) Executable: /home/schulzro/gromacs2/gcc48.ref.double/bin/gmx_d Data prefix: /home/schulzro/gromacs2 (source tree) Working dir: /home/schulzro/regressiontests/complex/field Command line: gmx_d mdrun -nb cpu -notunepme GROMACS version: 2019-dev-20180518-7d5382b-local GIT SHA1 hash: 7d5382b97d149caa408082e82f62b5918bba111a Branched from: unknown Precision: double Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE FFT library: fftpack (built-in) RDTSCP usage: disabled TNG support: enabled Hwloc support: hwloc-1.11.0 Tracing support: disabled Built on: 2018-05-21 04:29:15 Built by: schulzro@heat10.jf.intel.com [CMAKE] Build OS/arch: Linux 3.10.0-514.26.2.el7.x86_64 x86_64 Build CPU vendor: Intel Build CPU brand: Intel(R) Xeon(R) CPU E5-2699 v3 @ 2.30GHz Build CPU family: 6 Model: 63 Stepping: 2 Build CPU features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic C compiler: /usr/bin/cc GNU 4.8.5 C compiler flags: -Wundef -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wpointer-arith -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wno-unknown-pragmas -O0 -g C++ compiler: /usr/bin/c++ GNU 4.8.5 C++ compiler flags: -std=c++11 -Wundef -Wextra -Wno-missing-field-initializers -Wpointer-arith -Wmissing-declarations -Wall -Wno-unknown-pragmas -O0 -g Running on 1 node with total 36 cores, 72 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Xeon(R) CPU E5-2699 v3 @ 2.30GHz Family: 6 Model: 63 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Full, with devices Sockets, cores, and logical processors: Socket 0: [ 0 36] [ 1 37] [ 2 38] [ 3 39] [ 4 40] [ 5 41] [ 6 42] [ 7 43] [ 8 44] [ 9 45] [ 10 46] [ 11 47] [ 12 48] [ 13 49] [ 14 50] [ 15 51] [ 16 52] [ 17 53] Socket 1: [ 18 54] [ 19 55] [ 20 56] [ 21 57] [ 22 58] [ 23 59] [ 24 60] [ 25 61] [ 26 62] [ 27 63] [ 28 64] [ 29 65] [ 30 66] [ 31 67] [ 32 68] [ 33 69] [ 34 70] [ 35 71] Numa nodes: Node 0 (68618326016 bytes mem): 0 36 1 37 2 38 3 39 4 40 5 41 6 42 7 43 8 44 9 45 10 46 11 47 12 48 13 49 14 50 15 51 16 52 17 53 Node 1 (68719476736 bytes mem): 18 54 19 55 20 56 21 57 22 58 23 59 24 60 25 61 26 62 27 63 28 64 29 65 30 66 31 67 32 68 33 69 34 70 35 71 Latency: 0 1 0 1.00 2.10 1 2.10 1.00 Caches: L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L2: 262144 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L3: 47185920 bytes, linesize 64 bytes, assoc. 20, shared 36 ways PCI devices: 0000:01:00.0 Id: 8086:1521 Class: 0x0200 Numa: 0 0000:01:00.1 Id: 8086:1521 Class: 0x0200 Numa: 0 0000:00:11.4 Id: 8086:8d62 Class: 0x0106 Numa: 0 0000:06:00.0 Id: 102b:0522 Class: 0x0300 Numa: 0 0000:00:1f.2 Id: 8086:8d02 Class: 0x0106 Numa: 0 Highest SIMD level requested by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. The current CPU can measure timings more accurately than the code in gmx mdrun was configured to use. This might affect your simulation speed as accurate timings are needed for load-balancing. Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.001 nsteps = 10 init-step = 0 simulation-part = 1 comm-mode = Linear nstcomm = 1 bd-fric = 0 ld-seed = 1993 emtol = 0.001 emstep = 0.1 niter = 20 fcstep = 0 nstcgsteep = 200 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 0 nstcalcenergy = 1 nstenergy = 1 nstxout-compressed = 0 compressed-x-precision = 200 cutoff-scheme = Verlet nstlist = 5 ns-type = Grid pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.916 coulombtype = Cut-off coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.9 epsilon-r = 1 epsilon-rf = 1 vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 0.9 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 0 fourier-ny = 0 fourier-nz = 0 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 tcoupl = No nsttcouple = -1 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false QMconstraints = 0 QMMMscheme = 0 MMChargeScaleFactor = 1 qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = true shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Equal disre-mixed = false dr-fc = 200 dr-tau = 1.25 nstdisreout = 20 orire-fc = 0 orire-tau = 0 nstorireout = 0 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0.04 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 grpopts: nrdf: 1293 ref-t: 0 tau-t: 0 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Can not increase nstlist because an NVE ensemble is used NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Coulomb -1e+00 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a 4x4 pair-list setup: updated every 5 steps, buffer 0.016 nm, rlist 0.916 nm Using geometric Lennard-Jones combination rule Removing pbc first time ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Intra-simulation communication will occur every 1 steps. Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ C. Caleman and D. van der Spoel Picosecond Melting of Ice by an Infrared Laser Pulse: A Simulation Study Angew. Chem. Int. Ed 47 (2008) pp. 1417-1420 -------- -------- --- Thank You --- -------- -------- There are: 648 Atoms Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 212.775 K Started mdrun on rank 0 Sun May 20 21:30:34 2018 Step Time 0 0.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Potential Kinetic En. Total Energy 2.07804e+03 -1.21919e+04 -1.01138e+04 1.14715e+03 -8.96670e+03 Temperature Pressure (bar) 2.13411e+02 -5.38994e+03 Step Time 10 0.01000 Writing checkpoint, step 10 at Sun May 20 21:30:34 2018 Energies (kJ/mol) LJ (SR) Coulomb (SR) Potential Kinetic En. Total Energy 2.09747e+03 -1.24166e+04 -1.03191e+04 1.35376e+03 -8.96534e+03 Temperature Pressure (bar) 2.51848e+02 -4.29642e+03 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 11 steps using 11 frames Energies (kJ/mol) LJ (SR) Coulomb (SR) Potential Kinetic En. Total Energy 2.08918e+03 -1.22993e+04 -1.02102e+04 1.24413e+03 -8.96604e+03 Temperature Pressure (bar) 2.31452e+02 -4.61356e+03 Total Virial (kJ/mol) 8.68529e+02 -5.99682e+01 5.29479e+02 -5.99682e+01 1.54116e+03 -2.56958e+02 5.29479e+02 -2.56958e+02 1.52510e+03 Pressure (bar) -2.31808e+03 3.23737e+02 -2.78972e+03 3.23737e+02 -5.60855e+03 1.32929e+03 -2.78972e+03 1.32929e+03 -5.91406e+03 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.478396 4.306 3.9 NxN RF Elec. + LJ [V&F] 1.163376 62.822 56.8 NxN RF Electrostatics [V&F] 1.163376 41.882 37.9 Shift-X 0.001944 0.012 0.0 Virial 0.007623 0.137 0.1 Stop-CM 0.007776 0.078 0.1 Calc-Ekin 0.007776 0.210 0.2 Constraint-V 0.007776 0.062 0.1 Constraint-Vir 0.007128 0.171 0.2 Settle 0.002808 0.907 0.8 ----------------------------------------------------------------------------- Total 110.586 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 3 0.021 0.048 4.0 Force 1 1 11 0.273 0.627 51.7 NB X/F buffer ops. 1 1 19 0.000 0.000 0.0 Write traj. 1 1 2 0.228 0.523 43.2 Update 1 1 11 0.000 0.001 0.1 Constraints 1 1 11 0.003 0.006 0.5 Rest 0.002 0.006 0.5 ----------------------------------------------------------------------------- Total 0.528 1.211 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.528 0.528 100.0 (ns/day) (hour/ns) Performance: 1.801 13.325 Finished mdrun on rank 0 Sun May 20 21:30:34 2018 regressiontests-2026.2/complex/field/reference_d.tpr000066400000000000000000001363601510733302300226000ustar00rootroot00000000000000('VERSION 2019-dev-20180518-7d5382b-localqrelease?m3 B?m3 B?m3 BC opls_001O opls_002N opls_003H opls_004C2 opls_005CH opls_006C3 opls_007 opls_008 opls_009 opls_010CD opls_011 opls_012 opls_013 opls_014 opls_015 opls_016 opls_017O2 opls_018 opls_019N3 opls_020H3 opls_021 opls_022OH opls_023HO opls_024 opls_025 opls_026 opls_027 opls_028 opls_029 opls_030 opls_031SH opls_032HS opls_033 opls_034S opls_035 opls_036 opls_037 opls_038 opls_039NA opls_040 opls_041NB opls_042CP opls_043CF opls_044CC opls_045 opls_046 opls_047 opls_048CG opls_049CB opls_050N2 opls_051 opls_052CA opls_053 opls_054 opls_055 opls_056 opls_057 opls_058 opls_059 opls_060 opls_061OS opls_062 opls_063CT opls_064 opls_065C4 opls_066 opls_067 opls_068 opls_069 opls_070 opls_071C9 opls_072 opls_073C8 opls_074 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opls_184 opls_185 opls_186 opls_187 opls_188CO opls_189 opls_190 opls_191 opls_192 opls_193 opls_194 opls_195 opls_196 opls_197 opls_198 opls_199 opls_200 opls_201 opls_202 opls_203 opls_204 opls_205 opls_206 opls_207 opls_208 opls_209 opls_210 opls_211 opls_212 opls_213 opls_214 opls_215 opls_216 opls_217 opls_218 opls_219 opls_220 opls_221 opls_222 opls_223CT_2 opls_223B opls_224 opls_224B opls_225 opls_225B opls_226 opls_227 opls_228 opls_229 opls_230 opls_231C_2 opls_232 opls_233 opls_234 opls_235 opls_236 opls_237 opls_238 opls_239 opls_240 opls_241 opls_242 opls_243 opls_244CT_3 opls_245 opls_246 opls_247 opls_248 opls_249 opls_250 opls_251 opls_252 opls_253 opls_254 opls_255 opls_256 opls_257 opls_258 opls_259 opls_260CZ opls_261NZ opls_262 opls_263 opls_264 opls_265 opls_266 opls_267 opls_268O_3 opls_269 opls_270C_3 opls_271 opls_272 opls_273 opls_274 opls_275 opls_276 opls_277O_2 opls_278 opls_279 opls_280 opls_281 opls_282 opls_283 opls_284 opls_285 opls_286 opls_287 opls_288 opls_289 opls_290 opls_291 opls_292 opls_292B opls_293 opls_293B opls_294 opls_295 opls_296 opls_297 opls_298 opls_299 opls_300 opls_301 opls_302 opls_303 opls_304 opls_305 opls_306 opls_307 opls_308 opls_309 opls_310NC opls_311 opls_312 opls_313 opls_314 opls_315 opls_316 opls_317 opls_318 opls_319N* opls_319B opls_320 opls_321 opls_322 opls_323 opls_324 opls_325 opls_326 opls_327 opls_328 opls_329 opls_330 opls_331 opls_332 opls_333 opls_333B opls_334 opls_335 opls_336 opls_337 opls_338 opls_339 opls_340 opls_341 opls_342 opls_343 opls_344H4 opls_345 opls_346CQ opls_347 opls_348 opls_349 opls_350 opls_351 opls_352CK opls_353 opls_354 opls_354BH5 opls_355 opls_356 opls_357 opls_358 opls_359 opls_360 opls_361 opls_362 opls_363 opls_364 opls_365 opls_366 opls_367 opls_368 opls_369 opls_370 opls_371 opls_372 opls_373 opls_374 opls_375 opls_376 opls_377 opls_377B opls_378 opls_379 opls_380 opls_381 opls_382 opls_383 opls_384 opls_385 opls_386 opls_387 opls_388 opls_389 opls_390 opls_391 opls_392P opls_393 opls_394 opls_395 opls_396F- opls_400Cl- opls_401Br- opls_402I- opls_403Li+ opls_404Na+ opls_405 opls_406 opls_407K+ opls_408Rb+ opls_409Cs+ opls_410Mg2+ opls_411Ca2+ opls_412Sr2+ opls_413Ba2+ opls_414 opls_415 opls_416 opls_417 opls_418 opls_419 opls_420 opls_421 opls_422 opls_423 opls_424 opls_425 opls_426 opls_427 opls_428 opls_429 opls_430 opls_431 opls_432LP opls_433 opls_434 opls_435U opls_436OU opls_437 opls_440 opls_441 opls_442 opls_443 opls_444 opls_445 opls_446 opls_447 opls_448 opls_449 opls_450 opls_451 opls_452 opls_453 opls_454 opls_455 opls_456 opls_457 opls_458 opls_459 opls_460 opls_461 opls_462 opls_463 opls_465 opls_466 opls_467 opls_468 opls_469 opls_470 opls_471 opls_472 opls_473SY opls_474OY opls_475 opls_476 opls_477 opls_478 opls_479 opls_480 opls_481 opls_482 opls_483 opls_484 opls_485 opls_486 opls_487 opls_488 opls_490 opls_491 opls_492SY2 opls_493 opls_494SZ opls_496 opls_497 opls_498 opls_499C* opls_500 opls_501CN opls_502 opls_503 opls_504 opls_505CR opls_506CV opls_507CW opls_508 opls_509CX opls_510 opls_511 opls_512 opls_513 opls_514 opls_515 opls_516 opls_517 opls_518 opls_520 opls_521 opls_522 opls_523 opls_524 opls_525 opls_526 opls_527 opls_528 opls_529 opls_530 opls_531 opls_532 opls_533 opls_534 opls_535 opls_536 opls_537 opls_538 opls_539 opls_540 opls_541 opls_542 opls_543CS opls_544 opls_545 opls_546 opls_547 opls_548 opls_549CU opls_550 opls_551 opls_552 opls_553 opls_554 opls_555 opls_556 opls_557 opls_558 opls_559 opls_560 opls_561 opls_562 opls_563 opls_564 opls_565 opls_566 opls_567 opls_568 opls_569 opls_570 opls_571 opls_572 opls_573 opls_574 opls_575 opls_576 opls_577 opls_578 opls_579 opls_580 opls_581 opls_582 opls_583 opls_584 opls_585 opls_586 opls_587 opls_588 opls_589 opls_590 opls_591 opls_592 opls_593 opls_594 opls_595 opls_596 opls_597 opls_598 opls_599 opls_600 opls_601 opls_602 opls_603 opls_604 opls_605 opls_606 opls_607 opls_608 opls_609 opls_610 opls_611 opls_612 opls_613 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Berendsen Par Bjelkmar Aldert van Buuren Rudi van Drunen Anton Feenstra Gerrit Groenhof Aleksei Iupinov Christoph Junghans Anca Hamuraru Vincent Hindriksen Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Pieter Meulenhoff Erik Marklund Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers Peter Tieleman Teemu Virolainen Christian Wennberg Maarten Wolf and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2017, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2019-dev-20180518-7d5382b-local Executable: /home/schulzro/gromacs2/gcc48.ref/bin/gmx Data prefix: /home/schulzro/gromacs2 (source tree) Working dir: /home/schulzro/regressiontests/complex/field Command line: gmx mdrun -nb cpu -notunepme GROMACS version: 2019-dev-20180518-7d5382b-local GIT SHA1 hash: 7d5382b97d149caa408082e82f62b5918bba111a Branched from: unknown Precision: single Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE FFT library: fftpack (built-in) RDTSCP usage: disabled TNG support: enabled Hwloc support: hwloc-1.11.0 Tracing support: disabled Built on: 2018-05-21 03:05:40 Built by: schulzro@heat10.jf.intel.com [CMAKE] Build OS/arch: Linux 3.10.0-514.26.2.el7.x86_64 x86_64 Build CPU vendor: Intel Build CPU brand: Intel(R) Xeon(R) CPU E5-2699 v3 @ 2.30GHz Build CPU family: 6 Model: 63 Stepping: 2 Build CPU features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic C compiler: /usr/bin/cc GNU 4.8.5 C compiler flags: -Wundef -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wpointer-arith -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wno-unknown-pragmas -O0 -g C++ compiler: /usr/bin/c++ GNU 4.8.5 C++ compiler flags: -std=c++11 -Wundef -Wextra -Wno-missing-field-initializers -Wpointer-arith -Wmissing-declarations -Wall -Wno-unknown-pragmas -O0 -g Running on 1 node with total 36 cores, 72 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Xeon(R) CPU E5-2699 v3 @ 2.30GHz Family: 6 Model: 63 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Full, with devices Sockets, cores, and logical processors: Socket 0: [ 0 36] [ 1 37] [ 2 38] [ 3 39] [ 4 40] [ 5 41] [ 6 42] [ 7 43] [ 8 44] [ 9 45] [ 10 46] [ 11 47] [ 12 48] [ 13 49] [ 14 50] [ 15 51] [ 16 52] [ 17 53] Socket 1: [ 18 54] [ 19 55] [ 20 56] [ 21 57] [ 22 58] [ 23 59] [ 24 60] [ 25 61] [ 26 62] [ 27 63] [ 28 64] [ 29 65] [ 30 66] [ 31 67] [ 32 68] [ 33 69] [ 34 70] [ 35 71] Numa nodes: Node 0 (68618326016 bytes mem): 0 36 1 37 2 38 3 39 4 40 5 41 6 42 7 43 8 44 9 45 10 46 11 47 12 48 13 49 14 50 15 51 16 52 17 53 Node 1 (68719476736 bytes mem): 18 54 19 55 20 56 21 57 22 58 23 59 24 60 25 61 26 62 27 63 28 64 29 65 30 66 31 67 32 68 33 69 34 70 35 71 Latency: 0 1 0 1.00 2.10 1 2.10 1.00 Caches: L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L2: 262144 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L3: 47185920 bytes, linesize 64 bytes, assoc. 20, shared 36 ways PCI devices: 0000:01:00.0 Id: 8086:1521 Class: 0x0200 Numa: 0 0000:01:00.1 Id: 8086:1521 Class: 0x0200 Numa: 0 0000:00:11.4 Id: 8086:8d62 Class: 0x0106 Numa: 0 0000:06:00.0 Id: 102b:0522 Class: 0x0300 Numa: 0 0000:00:1f.2 Id: 8086:8d02 Class: 0x0106 Numa: 0 Highest SIMD level requested by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. The current CPU can measure timings more accurately than the code in gmx mdrun was configured to use. This might affect your simulation speed as accurate timings are needed for load-balancing. Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.001 nsteps = 10 init-step = 0 simulation-part = 1 comm-mode = Linear nstcomm = 1 bd-fric = 0 ld-seed = 1993 emtol = 0.001 emstep = 0.1 niter = 20 fcstep = 0 nstcgsteep = 200 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 0 nstcalcenergy = 1 nstenergy = 1 nstxout-compressed = 0 compressed-x-precision = 200 cutoff-scheme = Verlet nstlist = 5 ns-type = Grid pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.916 coulombtype = Cut-off coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.9 epsilon-r = 1 epsilon-rf = 1 vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 0.9 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 0 fourier-ny = 0 fourier-nz = 0 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 tcoupl = No nsttcouple = -1 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false QMconstraints = 0 QMMMscheme = 0 MMChargeScaleFactor = 1 qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = true shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Equal disre-mixed = false dr-fc = 200 dr-tau = 1.25 nstdisreout = 20 orire-fc = 0 orire-tau = 0 nstorireout = 0 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0.04 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 grpopts: nrdf: 1293 ref-t: 0 tau-t: 0 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Can not increase nstlist because an NVE ensemble is used NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Coulomb -1e+00 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a 4x4 pair-list setup: updated every 5 steps, buffer 0.016 nm, rlist 0.916 nm Using geometric Lennard-Jones combination rule Removing pbc first time ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Intra-simulation communication will occur every 1 steps. Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ C. Caleman and D. van der Spoel Picosecond Melting of Ice by an Infrared Laser Pulse: A Simulation Study Angew. Chem. Int. Ed 47 (2008) pp. 1417-1420 -------- -------- --- Thank You --- -------- -------- There are: 648 Atoms Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 212.775 K Started mdrun on rank 0 Sun May 20 21:18:58 2018 Step Time 0 0.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Potential Kinetic En. Total Energy 2.07803e+03 -1.21918e+04 -1.01138e+04 1.14715e+03 -8.96666e+03 Temperature Pressure (bar) 2.13411e+02 -5.39070e+03 Step Time 10 0.01000 Writing checkpoint, step 10 at Sun May 20 21:18:58 2018 Energies (kJ/mol) LJ (SR) Coulomb (SR) Potential Kinetic En. Total Energy 2.09747e+03 -1.24165e+04 -1.03191e+04 1.35375e+03 -8.96533e+03 Temperature Pressure (bar) 2.51847e+02 -4.29443e+03 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 11 steps using 11 frames Energies (kJ/mol) LJ (SR) Coulomb (SR) Potential Kinetic En. Total Energy 2.08918e+03 -1.22993e+04 -1.02101e+04 1.24412e+03 -8.96601e+03 Temperature Pressure (bar) 2.31452e+02 -4.61516e+03 Total Virial (kJ/mol) 8.68840e+02 -5.93643e+01 5.29697e+02 -5.97138e+01 1.54179e+03 -2.56867e+02 5.29537e+02 -2.56615e+02 1.52509e+03 Pressure (bar) -2.31966e+03 3.20665e+02 -2.79087e+03 3.22463e+02 -5.61179e+03 1.32881e+03 -2.79005e+03 1.32752e+03 -5.91404e+03 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.478396 4.306 3.9 NxN RF Elec. + LJ [V&F] 1.163376 62.822 56.8 NxN RF Electrostatics [V&F] 1.163376 41.882 37.9 Shift-X 0.001944 0.012 0.0 Virial 0.007623 0.137 0.1 Stop-CM 0.007776 0.078 0.1 Calc-Ekin 0.007776 0.210 0.2 Constraint-V 0.007776 0.062 0.1 Constraint-Vir 0.007128 0.171 0.2 Settle 0.002808 0.907 0.8 ----------------------------------------------------------------------------- Total 110.586 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 3 0.021 0.049 4.1 Force 1 1 11 0.279 0.640 53.6 NB X/F buffer ops. 1 1 19 0.000 0.000 0.0 Write traj. 1 1 2 0.214 0.492 41.2 Update 1 1 11 0.000 0.001 0.1 Constraints 1 1 11 0.003 0.006 0.5 Rest 0.002 0.006 0.5 ----------------------------------------------------------------------------- Total 0.520 1.194 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.520 0.520 100.0 (ns/day) (hour/ns) Performance: 1.827 13.135 Finished mdrun on rank 0 Sun May 20 21:18:58 2018 regressiontests-2026.2/complex/field/reference_s.tpr000066400000000000000000000767701510733302300226270ustar00rootroot00000000000000('VERSION 2019-dev-20180518-7d5382b-localqrelease?W?W?WC opls_001O opls_002N opls_003H opls_004C2 opls_005CH opls_006C3 opls_007 opls_008 opls_009 opls_010CD opls_011 opls_012 opls_013 opls_014 opls_015 opls_016 opls_017O2 opls_018 opls_019N3 opls_020H3 opls_021 opls_022OH opls_023HO opls_024 opls_025 opls_026 opls_027 opls_028 opls_029 opls_030 opls_031SH opls_032HS opls_033 opls_034S opls_035 opls_036 opls_037 opls_038 opls_039NA opls_040 opls_041NB opls_042CP opls_043CF opls_044CC opls_045 opls_046 opls_047 opls_048CG opls_049CB opls_050N2 opls_051 opls_052CA opls_053 opls_054 opls_055 opls_056 opls_057 opls_058 opls_059 opls_060 opls_061OS opls_062 opls_063CT opls_064 opls_065C4 opls_066 opls_067 opls_068 opls_069 opls_070 opls_071C9 opls_072 opls_073C8 opls_074 opls_075 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opls_393 opls_394 opls_395 opls_396F- opls_400Cl- opls_401Br- opls_402I- opls_403Li+ opls_404Na+ opls_405 opls_406 opls_407K+ opls_408Rb+ opls_409Cs+ opls_410Mg2+ opls_411Ca2+ opls_412Sr2+ opls_413Ba2+ opls_414 opls_415 opls_416 opls_417 opls_418 opls_419 opls_420 opls_421 opls_422 opls_423 opls_424 opls_425 opls_426 opls_427 opls_428 opls_429 opls_430 opls_431 opls_432LP opls_433 opls_434 opls_435U opls_436OU opls_437 opls_440 opls_441 opls_442 opls_443 opls_444 opls_445 opls_446 opls_447 opls_448 opls_449 opls_450 opls_451 opls_452 opls_453 opls_454 opls_455 opls_456 opls_457 opls_458 opls_459 opls_460 opls_461 opls_462 opls_463 opls_465 opls_466 opls_467 opls_468 opls_469 opls_470 opls_471 opls_472 opls_473SY opls_474OY opls_475 opls_476 opls_477 opls_478 opls_479 opls_480 opls_481 opls_482 opls_483 opls_484 opls_485 opls_486 opls_487 opls_488 opls_490 opls_491 opls_492SY2 opls_493 opls_494SZ opls_496 opls_497 opls_498 opls_499C* opls_500 opls_501CN opls_502 opls_503 opls_504 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Berendsen Par Bjelkmar Aldert van Buuren Rudi van Drunen Anton Feenstra Gerrit Groenhof Aleksei Iupinov Christoph Junghans Anca Hamuraru Vincent Hindriksen Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Pieter Meulenhoff Erik Marklund Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers Peter Tieleman Teemu Virolainen Christian Wennberg Maarten Wolf and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2017, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2019-dev-20180518-7d5382b-local (double precision) Executable: /home/schulzro/gromacs2/gcc48.ref.double/bin/gmx_d Data prefix: /home/schulzro/gromacs2 (source tree) Working dir: /home/schulzro/regressiontests/complex/nacl Command line: gmx_d mdrun -nb cpu -notunepme GROMACS version: 2019-dev-20180518-7d5382b-local GIT SHA1 hash: 7d5382b97d149caa408082e82f62b5918bba111a Branched from: unknown Precision: double Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE FFT library: fftpack (built-in) RDTSCP usage: disabled TNG support: enabled Hwloc support: hwloc-1.11.0 Tracing support: disabled Built on: 2018-05-21 04:29:15 Built by: schulzro@heat10.jf.intel.com [CMAKE] Build OS/arch: Linux 3.10.0-514.26.2.el7.x86_64 x86_64 Build CPU vendor: Intel Build CPU brand: Intel(R) Xeon(R) CPU E5-2699 v3 @ 2.30GHz Build CPU family: 6 Model: 63 Stepping: 2 Build CPU features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic C compiler: /usr/bin/cc GNU 4.8.5 C compiler flags: -Wundef -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wpointer-arith -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wno-unknown-pragmas -O0 -g C++ compiler: /usr/bin/c++ GNU 4.8.5 C++ compiler flags: -std=c++11 -Wundef -Wextra -Wno-missing-field-initializers -Wpointer-arith -Wmissing-declarations -Wall -Wno-unknown-pragmas -O0 -g Running on 1 node with total 36 cores, 72 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Xeon(R) CPU E5-2699 v3 @ 2.30GHz Family: 6 Model: 63 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Full, with devices Sockets, cores, and logical processors: Socket 0: [ 0 36] [ 1 37] [ 2 38] [ 3 39] [ 4 40] [ 5 41] [ 6 42] [ 7 43] [ 8 44] [ 9 45] [ 10 46] [ 11 47] [ 12 48] [ 13 49] [ 14 50] [ 15 51] [ 16 52] [ 17 53] Socket 1: [ 18 54] [ 19 55] [ 20 56] [ 21 57] [ 22 58] [ 23 59] [ 24 60] [ 25 61] [ 26 62] [ 27 63] [ 28 64] [ 29 65] [ 30 66] [ 31 67] [ 32 68] [ 33 69] [ 34 70] [ 35 71] Numa nodes: Node 0 (68618326016 bytes mem): 0 36 1 37 2 38 3 39 4 40 5 41 6 42 7 43 8 44 9 45 10 46 11 47 12 48 13 49 14 50 15 51 16 52 17 53 Node 1 (68719476736 bytes mem): 18 54 19 55 20 56 21 57 22 58 23 59 24 60 25 61 26 62 27 63 28 64 29 65 30 66 31 67 32 68 33 69 34 70 35 71 Latency: 0 1 0 1.00 2.10 1 2.10 1.00 Caches: L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L2: 262144 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L3: 47185920 bytes, linesize 64 bytes, assoc. 20, shared 36 ways PCI devices: 0000:01:00.0 Id: 8086:1521 Class: 0x0200 Numa: 0 0000:01:00.1 Id: 8086:1521 Class: 0x0200 Numa: 0 0000:00:11.4 Id: 8086:8d62 Class: 0x0106 Numa: 0 0000:06:00.0 Id: 102b:0522 Class: 0x0300 Numa: 0 0000:00:1f.2 Id: 8086:8d02 Class: 0x0106 Numa: 0 Highest SIMD level requested by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. The current CPU can measure timings more accurately than the code in gmx mdrun was configured to use. This might affect your simulation speed as accurate timings are needed for load-balancing. Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.005 nsteps = 20 init-step = 0 simulation-part = 1 comm-mode = Linear nstcomm = 1 bd-fric = 0 ld-seed = 1993 emtol = 0.001 emstep = 0.1 niter = 20 fcstep = 0 nstcgsteep = 200 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 0 nstcalcenergy = 1 nstenergy = 1 nstxout-compressed = 0 compressed-x-precision = 200 cutoff-scheme = Verlet nstlist = 5 ns-type = Grid pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1 epsilon-r = 1 epsilon-rf = 1 vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1 DispCorr = No table-extension = 1 fourierspacing = 0.2 fourier-nx = 24 fourier-ny = 24 fourier-nz = 24 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 tcoupl = Berendsen nsttcouple = 5 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = Berendsen pcoupltype = Isotropic nstpcouple = 5 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 1.00000e-04, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 1.00000e-04, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e-04} ref-p (3x3): ref-p[ 0]={ 2.00000e+02, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 2.00000e+02, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 2.00000e+02} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false QMconstraints = 0 QMMMscheme = 0 MMChargeScaleFactor = 1 qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Equal disre-mixed = false dr-fc = 200 dr-tau = 1.25 nstdisreout = 20 orire-fc = 0 orire-tau = 0 nstorireout = 20 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 grpopts: nrdf: 1725 ref-t: 1200 tau-t: 0.1 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 5 to 40, rlist from 1 to 1.139 NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.320163 nm for Ewald Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05 Initialized non-bonded Ewald correction tables, spacing: 9.33e-04 size: 1073 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 40 steps, buffer 0.139 nm, rlist 1.139 nm inner list: updated every 17 steps, buffer 0.002 nm, rlist 1.002 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 40 steps, buffer 0.285 nm, rlist 1.285 nm inner list: updated every 17 steps, buffer 0.069 nm, rlist 1.069 nm Using geometric Lennard-Jones combination rule Removing pbc first time Intra-simulation communication will occur every 1 steps. Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak Molecular dynamics with coupling to an external bath J. Chem. Phys. 81 (1984) pp. 3684-3690 -------- -------- --- Thank You --- -------- -------- There are: 576 Atoms Initial temperature: 1188.4 K Started mdrun on rank 0 Sun May 20 21:30:47 2018 Step Time 0 0.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.45124e+04 -2.19798e+05 2.16990e+03 -2.03116e+05 8.49713e+03 Total Energy Conserved En. Temperature Pressure (bar) -1.94619e+05 -1.94618e+05 1.18489e+03 1.61738e+02 Step Time 20 0.10000 Writing checkpoint, step 20 at Sun May 20 21:30:47 2018 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.48971e+04 -2.20267e+05 2.00111e+03 -2.03368e+05 8.86224e+03 Total Energy Conserved En. Temperature Pressure (bar) -1.94506e+05 -1.94630e+05 1.23581e+03 4.46143e+02 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 21 frames Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.45139e+04 -2.19818e+05 2.18402e+03 -2.03120e+05 8.53138e+03 Total Energy Conserved En. Temperature Pressure (bar) -1.94588e+05 -1.94635e+05 1.18967e+03 1.66555e+02 Box-X Box-Y Box-Z 4.50608e+00 4.50608e+00 4.50608e+00 Total Virial (kJ/mol) 1.38282e+03 4.05455e+02 -2.30449e+02 4.05455e+02 2.21481e+03 3.64223e+02 -2.30449e+02 3.64223e+02 3.55778e+03 Pressure (bar) 4.86371e+02 -1.17596e+02 3.48702e+01 -1.17596e+02 2.64982e+02 -1.34584e+02 3.48702e+01 -1.34584e+02 -2.51689e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.049252 0.443 0.3 NxN QSTab Elec. + LJ [V&F] 1.465296 86.452 53.4 NxN QSTab Elec. [V&F] 0.054768 2.245 1.4 Calc Weights 0.036288 1.306 0.8 Spread Q Bspline 0.774144 1.548 1.0 Gather F Bspline 0.774144 4.645 2.9 3D-FFT 7.986174 63.889 39.4 Solve PME 0.012096 0.774 0.5 Shift-X 0.000576 0.003 0.0 Virial 0.013041 0.235 0.1 Stop-CM 0.012672 0.127 0.1 P-Coupling 0.002880 0.017 0.0 Calc-Ekin 0.012672 0.342 0.2 ----------------------------------------------------------------------------- Total 162.029 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 1 0.004 0.009 0.7 Force 1 1 21 0.186 0.428 33.7 PME mesh 1 1 21 0.110 0.253 20.0 NB X/F buffer ops. 1 1 41 0.000 0.001 0.1 Write traj. 1 1 2 0.247 0.567 44.7 Update 1 1 21 0.001 0.002 0.1 Rest 0.004 0.009 0.7 ----------------------------------------------------------------------------- Total 0.553 1.269 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 21 0.013 0.030 2.3 PME gather 1 1 21 0.016 0.036 2.8 PME 3D-FFT 1 1 42 0.061 0.141 11.1 PME solve Elec 1 1 21 0.020 0.047 3.7 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.553 0.553 100.0 (ns/day) (hour/ns) Performance: 16.407 1.463 Finished mdrun on rank 0 Sun May 20 21:30:48 2018 regressiontests-2026.2/complex/nacl/reference_d.tpr000066400000000000000000001303041510733302300224220ustar00rootroot00000000000000('VERSION 2019-dev-20180518-7d5382b-localqrelease@@n@n@n??C opls_001O opls_002N opls_003H opls_004C2 opls_005CH opls_006C3 opls_007 opls_008 opls_009 opls_010CD opls_011 opls_012 opls_013 opls_014 opls_015 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We would recommend the V-rescale thermostat. WARNING 2 [file /Users/hess/regressiontests/complex/nacl/grompp.mdp]: The Berendsen barostat does not generate any strictly correct ensemble, and should not be used for new production simulations (in our opinion). We recommend using the C-rescale barostat instead. WARNING 3 [file /Users/hess/regressiontests/complex/nacl/grompp.mdp]: For proper integration of the Berendsen thermostat, tau-t (0.1) should be at least 5 times larger than nsttcouple*dt (0.025) regressiontests-2026.2/complex/nacl/reference_s.edr000066400000000000000000000125601510733302300224110ustar00rootroot00000000000000&%LJ (SR)kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPressurebarBox-XnmBox-YnmBox-ZnmVolumenm^3Densitykg/m^3pVkJ/molEnthalpykJ/molVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-SystemЕR?tzG{%PFbV;E(FZFā>_>BDC!@>@>@>B+C D >D C`@<@<@ >Dt:Aa@<@<@ >Ds@<@<@ >DxrJ@<@<@ W>ED'_Ò\@<@<@ӞLDc?EBC]U÷B÷æBæķD'_?ЕR?Q?tzG{%PFYVAEiFEF>}>Dw =@-@-@-BCD<E|XDtuËDtUEDyVË΄DysEiC6÷\B,1÷\pIÿB*PÿĿD?nЕR?Q?tzG{%PFY#V>[Dd@-@-@-BCD=E&Ds|Ds}gEmD (D E|B-ó8ApóÝD&At#\D?ЕR?zG{?tzG{%PFZbV?E Ff.Fp>>DV{2@-@-@-BCD=?E'Dw3BsDw3FEM7xDBsoDuE{Apnñ-ñ<[P/[.>_qDV{?ЕR? =p ?tzG{%PF\VLE FFOF>>TD$,Q@-@-@-BCD=E.lFDlKCbDlKE&D?CbD?En3äT}§ڮäTzBáɧ§ڞáɱõ,D$?ЕR? ?tzG{%PF_ tVcE F;_FT[>>DdD!w`@-@-@-BCD=E*dDLC3DLDE7SCC \CfE`9Ç !Ç-Cb/ #?/ÓtDdD?ЕR?(\) ?tzG{%PFb`VE7F*+F> >KDCM@'7@'7@'7BCzDU>DLC@'7@'7@'7BCzDU<@D$CӬCUPCӬ2DûV`CVqûUE:C:׼ ȯ׻D+Bȯ ɀBǍ» L#cDL?ЕR? =p ?tzG{%PFi~VE5F\F >>D*C;@'7@'7@'7BCzDU DD H^@'7@'7@'7BCzDU1BeL>.C{ /Be &E*cCD66BB„BBDmFC8„C80nkD?ЕR?333333?tzG{%PFlWJE FFf>>|D=D?F@'7@'7@'7BCzDU&DRD';@3-@3-@3-BCsDÚ<:C>H8õ8JDxܙõ9ܘEG/D`CقBlbCyDX;FC$BloC$ ^Ő3DR?yЕR?\(?tzG{%PFk&W!9EFX=FM=a>D9D7@3-@3-@3-BCsDÚD?D@3-@3-@3-BCsDÚ<ޮB4.).5D*T)TEU`,DpCllC6Cl|DP~A6'C6A62ŗD??ЕR?QR?tzG{%PFjW$2DSF}Fq=>DD@3-@3-@3-BCsDÚC%°C#XC%ID>ehC#WIh"UŐD?ЕR??tzG{%PFhwWLD#@FF x=.>DyC@3-@3-@3-BCsDÚ<ާC(Ǘ;zǢkDCn5Cn)E\ DbtBCBDGACA(nŁJDy?regressiontests-2026.2/complex/nacl/reference_s.log000066400000000000000000000505001510733302300224140ustar00rootroot00000000000000Log file opened on Sun May 20 20:12:34 2018 Host: heat10.jf.intel.com pid: 49184 rank ID: 0 number of ranks: 1 :-) GROMACS - gmx mdrun, 2019-dev-20180518-7d5382b-local (-: GROMACS is written by: Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Aldert van Buuren Rudi van Drunen Anton Feenstra Gerrit Groenhof Aleksei Iupinov Christoph Junghans Anca Hamuraru Vincent Hindriksen Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Pieter Meulenhoff Erik Marklund Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers Peter Tieleman Teemu Virolainen Christian Wennberg Maarten Wolf and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2017, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2019-dev-20180518-7d5382b-local Executable: /home/schulzro/gromacs2/gcc48.ref/bin/gmx Data prefix: /home/schulzro/gromacs2 (source tree) Working dir: /home/schulzro/regressiontests/complex/nacl Command line: gmx mdrun -nb cpu -notunepme GROMACS version: 2019-dev-20180518-7d5382b-local GIT SHA1 hash: 7d5382b97d149caa408082e82f62b5918bba111a Branched from: unknown Precision: single Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE FFT library: fftpack (built-in) RDTSCP usage: disabled TNG support: enabled Hwloc support: hwloc-1.11.0 Tracing support: disabled Built on: 2018-05-21 03:05:40 Built by: schulzro@heat10.jf.intel.com [CMAKE] Build OS/arch: Linux 3.10.0-514.26.2.el7.x86_64 x86_64 Build CPU vendor: Intel Build CPU brand: Intel(R) Xeon(R) CPU E5-2699 v3 @ 2.30GHz Build CPU family: 6 Model: 63 Stepping: 2 Build CPU features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic C compiler: /usr/bin/cc GNU 4.8.5 C compiler flags: -Wundef -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wpointer-arith -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wno-unknown-pragmas -O0 -g C++ compiler: /usr/bin/c++ GNU 4.8.5 C++ compiler flags: -std=c++11 -Wundef -Wextra -Wno-missing-field-initializers -Wpointer-arith -Wmissing-declarations -Wall -Wno-unknown-pragmas -O0 -g Running on 1 node with total 36 cores, 72 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Xeon(R) CPU E5-2699 v3 @ 2.30GHz Family: 6 Model: 63 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Full, with devices Sockets, cores, and logical processors: Socket 0: [ 0 36] [ 1 37] [ 2 38] [ 3 39] [ 4 40] [ 5 41] [ 6 42] [ 7 43] [ 8 44] [ 9 45] [ 10 46] [ 11 47] [ 12 48] [ 13 49] [ 14 50] [ 15 51] [ 16 52] [ 17 53] Socket 1: [ 18 54] [ 19 55] [ 20 56] [ 21 57] [ 22 58] [ 23 59] [ 24 60] [ 25 61] [ 26 62] [ 27 63] [ 28 64] [ 29 65] [ 30 66] [ 31 67] [ 32 68] [ 33 69] [ 34 70] [ 35 71] Numa nodes: Node 0 (68618326016 bytes mem): 0 36 1 37 2 38 3 39 4 40 5 41 6 42 7 43 8 44 9 45 10 46 11 47 12 48 13 49 14 50 15 51 16 52 17 53 Node 1 (68719476736 bytes mem): 18 54 19 55 20 56 21 57 22 58 23 59 24 60 25 61 26 62 27 63 28 64 29 65 30 66 31 67 32 68 33 69 34 70 35 71 Latency: 0 1 0 1.00 2.10 1 2.10 1.00 Caches: L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L2: 262144 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L3: 47185920 bytes, linesize 64 bytes, assoc. 20, shared 36 ways PCI devices: 0000:01:00.0 Id: 8086:1521 Class: 0x0200 Numa: 0 0000:01:00.1 Id: 8086:1521 Class: 0x0200 Numa: 0 0000:00:11.4 Id: 8086:8d62 Class: 0x0106 Numa: 0 0000:06:00.0 Id: 102b:0522 Class: 0x0300 Numa: 0 0000:00:1f.2 Id: 8086:8d02 Class: 0x0106 Numa: 0 Highest SIMD level requested by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. The current CPU can measure timings more accurately than the code in gmx mdrun was configured to use. This might affect your simulation speed as accurate timings are needed for load-balancing. Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.005 nsteps = 20 init-step = 0 simulation-part = 1 comm-mode = Linear nstcomm = 1 bd-fric = 0 ld-seed = 1993 emtol = 0.001 emstep = 0.1 niter = 20 fcstep = 0 nstcgsteep = 200 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 0 nstcalcenergy = 1 nstenergy = 1 nstxout-compressed = 0 compressed-x-precision = 200 cutoff-scheme = Verlet nstlist = 5 ns-type = Grid pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1 epsilon-r = 1 epsilon-rf = 1 vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1 DispCorr = No table-extension = 1 fourierspacing = 0.2 fourier-nx = 24 fourier-ny = 24 fourier-nz = 24 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 tcoupl = Berendsen nsttcouple = 5 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = Berendsen pcoupltype = Isotropic nstpcouple = 5 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 1.00000e-04, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 1.00000e-04, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e-04} ref-p (3x3): ref-p[ 0]={ 2.00000e+02, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 2.00000e+02, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 2.00000e+02} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false QMconstraints = 0 QMMMscheme = 0 MMChargeScaleFactor = 1 qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Equal disre-mixed = false dr-fc = 200 dr-tau = 1.25 nstdisreout = 20 orire-fc = 0 orire-tau = 0 nstorireout = 20 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 grpopts: nrdf: 1725 ref-t: 1200 tau-t: 0.1 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 5 to 40, rlist from 1 to 1.139 NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.320163 nm for Ewald Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05 Initialized non-bonded Ewald correction tables, spacing: 9.33e-04 size: 1073 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 40 steps, buffer 0.139 nm, rlist 1.139 nm inner list: updated every 17 steps, buffer 0.002 nm, rlist 1.002 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 40 steps, buffer 0.285 nm, rlist 1.285 nm inner list: updated every 17 steps, buffer 0.069 nm, rlist 1.069 nm Using geometric Lennard-Jones combination rule Removing pbc first time Intra-simulation communication will occur every 1 steps. Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak Molecular dynamics with coupling to an external bath J. Chem. Phys. 81 (1984) pp. 3684-3690 -------- -------- --- Thank You --- -------- -------- There are: 576 Atoms Initial temperature: 1188.4 K Started mdrun on rank 0 Sun May 20 20:12:34 2018 Step Time 0 0.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.45124e+04 -2.19797e+05 2.16988e+03 -2.03115e+05 8.49713e+03 Total Energy Conserved En. Temperature Pressure (bar) -1.94617e+05 -1.94617e+05 1.18489e+03 1.61749e+02 Step Time 20 0.10000 Writing checkpoint, step 20 at Sun May 20 20:12:34 2018 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.48971e+04 -2.20265e+05 2.00110e+03 -2.03367e+05 8.86225e+03 Total Energy Conserved En. Temperature Pressure (bar) -1.94505e+05 -1.94628e+05 1.23581e+03 4.46146e+02 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 21 frames Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.45139e+04 -2.19816e+05 2.18401e+03 -2.03118e+05 8.53138e+03 Total Energy Conserved En. Temperature Pressure (bar) -1.94587e+05 -1.94633e+05 1.18967e+03 1.66555e+02 Box-X Box-Y Box-Z 4.50608e+00 4.50608e+00 4.50608e+00 Total Virial (kJ/mol) 1.38282e+03 4.05455e+02 -2.30454e+02 4.05457e+02 2.21481e+03 3.64224e+02 -2.30453e+02 3.64225e+02 3.55778e+03 Pressure (bar) 4.86372e+02 -1.17596e+02 3.48722e+01 -1.17597e+02 2.64981e+02 -1.34585e+02 3.48719e+01 -1.34585e+02 -2.51687e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.049252 0.443 0.3 NxN QSTab Elec. + LJ [V&F] 1.465296 86.452 53.4 NxN QSTab Elec. [V&F] 0.054768 2.245 1.4 Calc Weights 0.036288 1.306 0.8 Spread Q Bspline 0.774144 1.548 1.0 Gather F Bspline 0.774144 4.645 2.9 3D-FFT 7.986174 63.889 39.4 Solve PME 0.012096 0.774 0.5 Shift-X 0.000576 0.003 0.0 Virial 0.013041 0.235 0.1 Stop-CM 0.012672 0.127 0.1 P-Coupling 0.002880 0.017 0.0 Calc-Ekin 0.012672 0.342 0.2 ----------------------------------------------------------------------------- Total 162.029 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 1 0.003 0.008 0.7 Force 1 1 21 0.179 0.410 37.3 PME mesh 1 1 21 0.106 0.243 22.2 NB X/F buffer ops. 1 1 41 0.000 0.001 0.1 Write traj. 1 1 2 0.186 0.426 38.8 Update 1 1 21 0.001 0.002 0.1 Rest 0.004 0.009 0.8 ----------------------------------------------------------------------------- Total 0.479 1.099 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 21 0.012 0.028 2.6 PME gather 1 1 21 0.015 0.035 3.2 PME 3D-FFT 1 1 42 0.059 0.135 12.3 PME solve Elec 1 1 21 0.019 0.045 4.1 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.479 0.479 100.0 (ns/day) (hour/ns) Performance: 18.956 1.266 Finished mdrun on rank 0 Sun May 20 20:12:34 2018 regressiontests-2026.2/complex/nacl/reference_s.tpr000066400000000000000000000742441510733302300224530ustar00rootroot00000000000000('VERSION 2019-dev-20180518-7d5382b-localqrelease@@>@>@>??C opls_001O opls_002N opls_003H opls_004C2 opls_005CH opls_006C3 opls_007 opls_008 opls_009 opls_010CD opls_011 opls_012 opls_013 opls_014 opls_015 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opls_120 opls_122Cl opls_123 opls_124 opls_125 opls_126NT opls_127 opls_128Ne opls_129He opls_130 opls_131 opls_132 opls_135 opls_136 opls_137 opls_138 opls_139HC opls_140CM opls_141 opls_142 opls_143 opls_144 opls_145C! opls_145BHA opls_146 opls_147 opls_148 opls_149C= opls_150 opls_151 opls_152 opls_153 opls_154 opls_155 opls_156 opls_157 opls_158 opls_159CT_4 opls_160 opls_161 opls_162 opls_163F opls_164 opls_165 opls_166 opls_167 opls_168 opls_169 opls_170 opls_171 opls_172 opls_173 opls_174 opls_175 opls_176 opls_178 opls_179 opls_180 opls_181 opls_182 opls_183 opls_184 opls_185 opls_186 opls_187 opls_188CO opls_189 opls_190 opls_191 opls_192 opls_193 opls_194 opls_195 opls_196 opls_197 opls_198 opls_199 opls_200 opls_201 opls_202 opls_203 opls_204 opls_205 opls_206 opls_207 opls_208 opls_209 opls_210 opls_211 opls_212 opls_213 opls_214 opls_215 opls_216 opls_217 opls_218 opls_219 opls_220 opls_221 opls_222 opls_223CT_2 opls_223B opls_224 opls_224B opls_225 opls_225B opls_226 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MCCCB_pC,AJC4Iy|CC5qCnCתxYuDPH CR-*ŽD0C|\Db;QA+jJ D9,jb8GD%ļ*DBsJ.[BBlD;C6AIpDDkKcCSxiOHB)B@pBx{ETDpxCҵBL߆Î^"2.ÆS]DlDxD gwÛ[rC>=[©H©:10xoCGCMWSGKÜmŌ^Ήl=hD9WBiXUBۜ"+dBO $C&,u×_CɀD?àCD"C~h4°KBuCߥ?>-J| he–b6BJ}p^„MBrkD 8< °j3;e@CFC$(h³H~B+Cf`D&{*C2.y̅&ùFRBD`MD Bkø\DXDŝ f5CKCTAH[@DD%á21&oTC8CkLO]Lk CĜDB>D"%wÝzC#=M7u;CNãC>[nCOTE]5s CCBuL LC5BB ÁČDCALXwq~CtSC1B$J'JC.@!bBgU*>gU*@rzݢ|oBX@6yyj#a_ڿ&^ yj#a]>@L(e-] &Ue-]@עw0?0@ntgi@CfF7@ntgfswy@Xs @CfFa@Xs@q@y畵TzA`w}˻Ap@rnBo4 @*8tin~$Zti@STˈ@{n~l@{@fGx @hޕ@eeج@h\@s @1{f&@eeاU{f(@1Р.@er߉{Tg%|xw^@evu>u@rnB?regressiontests-2026.2/complex/nbnxn-energy-groups/reference_d.log000066400000000000000000000635621510733302300254230ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2022-beta1-dev-20211123-c831d37c81 (double precision) (-: GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Oliver Fleetwood Gaurav Garg Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2022-beta1-dev-20211123-c831d37c81 (double precision) Executable: /home/mabraham/git/review/build-cmake-gcc-double-reference/install/bin/gmx_d Data prefix: /home/mabraham/git/review/build-cmake-gcc-double-reference/install Working dir: /home/mabraham/git/regressiontests/complex/nbnxn-energy-groups Process ID: 236998 Command line: gmx_d mdrun -nb cpu -notunepme GROMACS version: 2022-beta1-dev-20211123-c831d37c81 GIT SHA1 hash: c831d37c8148f0af60cbc03ed7e35b7f5a20a9ae Precision: double Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: hwloc-2.1.0 Tracing support: disabled C compiler: /usr/bin/gcc-7 GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/g++-7 GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-10750H CPU @ 2.60GHz Family: 6 Model: 165 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Full, with devices Sockets, cores, and logical processors: Socket 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] Numa nodes: Node 0 (16515796992 bytes mem): 0 6 1 7 2 8 3 9 4 10 5 11 Latency: 0 0 1.00 Caches: L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L2: 262144 bytes, linesize 64 bytes, assoc. 4, shared 2 ways L3: 12582912 bytes, linesize 64 bytes, assoc. 16, shared 12 ways PCI devices: 0000:01:00.0 Id: 10de:1f95 Class: 0x0302 Numa: 0 0000:00:02.0 Id: 8086:9bc4 Class: 0x0300 Numa: 0 0000:00:14.3 Id: 8086:06f0 Class: 0x0280 Numa: 0 0000:6d:00.0 Id: 1344:5405 Class: 0x0108 Numa: 0 Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Multiple energy groups is not implemented for GPUs, falling back to the CPU. For better performance, run on the GPU without energy groups and then do gmx mdrun -rerun option on the trajectory with an energy group .tpr file. Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 20 bd-fric = 0 ld-seed = 1993 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 20 nstcalcenergy = 20 nstenergy = 20 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.9 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.9 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 0.9 DispCorr = EnerPres table-extension = 1 fourierspacing = 0 fourier-nx = 56 fourier-ny = 28 fourier-nz = 28 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 2 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 4997 ref-t: 298 tau-t: 0.5 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 0 energygrp-flags[ 1]: 0 0 Changing nstlist from 10 to 100, rlist from 0.9 to 0.999 When checking whether update groups are usable: At least one moleculetype does not conform to the requirements for using update groups Initializing Domain Decomposition on 1 ranks Dynamic load balancing: auto Minimum cell size due to atom displacement: 0.657 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.406 nm, LJ-14, atoms 1382 1385 multi-body bonded interactions: 0.406 nm, Proper Dih., atoms 1382 1385 Minimum cell size due to bonded interactions: 0.447 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.765 nm Estimated maximum distance required for P-LINCS: 0.765 nm This distance will limit the DD cell size, you can override this with -rcon Using 0 separate PME ranks because: there are too few total ranks for efficient splitting Optimizing the DD grid for 1 cells with a minimum initial size of 0.765 nm The maximum allowed number of cells is: X 7 Y 3 Z 3 Domain decomposition grid 1 x 1 x 1, separate PME ranks 0 PME domain decomposition: 1 x 1 x 1 The initial number of communication pulses is: The initial domain decomposition cell size is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.999 nm two-body bonded interactions (-rdd) 0.999 nm multi-body bonded interactions (-rdd) 0.999 nm atoms separated by up to 5 constraints (-rcon) 3.015 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: The minimum size for domain decomposition cells is 0.999 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.999 nm two-body bonded interactions (-rdd) 0.999 nm multi-body bonded interactions (-rdd) 0.999 nm atoms separated by up to 5 constraints (-rcon) 0.999 nm NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.288146 nm for Ewald Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-05 Initialized non-bonded Ewald tables, spacing: 8.85e-04 size: 1018 Generated table with 3998 data points for 1-4 COUL. Tabscale = 2000 points/nm Generated table with 3998 data points for 1-4 LJ6. Tabscale = 2000 points/nm Generated table with 3998 data points for 1-4 LJ12. Tabscale = 2000 points/nm Long Range LJ corr.: 2.8773e-03 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.099 nm, rlist 0.999 nm inner list: updated every 22 steps, buffer 0.001 nm, rlist 0.901 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.219 nm, rlist 1.119 nm inner list: updated every 22 steps, buffer 0.048 nm, rlist 0.948 nm Using Geometric Lennard-Jones combination rule Removing pbc first time Linking all bonded interactions to atoms Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 1000 There are constraints between atoms in different decomposition domains, will communicate selected coordinates each lincs iteration ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 2400 Atoms Atom distribution over 1 domains: av 2400 stddev 0 min 2400 max 2400 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 296.115 K Started mdrun on rank 0 Tue Nov 23 15:06:28 2021 Step Time 0 0.00000 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.04220e+03 9.36795e+02 -4.20086e+02 0.00000e+00 -1.35148e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.15153e+04 2.62088e+02 -2.27760e+04 6.14234e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66336e+04 -1.66336e+04 2.95679e+02 -5.25950e+02 -3.60064e+01 Constr. rmsd 0.00000e+00 Step Time 20 0.04000 Writing checkpoint, step 20 at Tue Nov 23 15:06:29 2021 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03168e+03 9.27642e+02 -4.33333e+02 0.00000e+00 -1.37673e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.14346e+04 2.29086e+02 -2.27865e+04 6.17991e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66066e+04 -1.66321e+04 2.97487e+02 -5.25950e+02 -2.06255e+01 Constr. rmsd 0.00000e+00 Energy conservation over simulation part #1 of length 0.04 ns, time 0 to 0.04 ns Conserved energy drift: 1.62e-02 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03694e+03 9.32219e+02 -4.26710e+02 0.00000e+00 -1.36411e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.14749e+04 2.45587e+02 -2.27812e+04 6.16113e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66201e+04 -1.66328e+04 2.96583e+02 -5.25950e+02 -2.83160e+01 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) 2.42593e+03 -3.67937e+02 -1.22233e+02 -3.67937e+02 2.09426e+03 2.89477e+02 -1.22233e+02 2.89477e+02 1.78119e+03 Pressure (bar) -2.01026e+02 2.18806e+02 1.05182e+02 2.18806e+02 -3.47769e+01 -1.73899e+02 1.05182e+02 -1.73899e+02 1.50855e+02 Epot (kJ/mol) Coul-SR LJ-SR Coul-14 LJ-14 HEX-HEX 0.00000e+00 -4.56575e+03 0.00000e+00 -4.26710e+02 HEX-rest 0.00000e+00 -4.65750e+02 0.00000e+00 0.00000e+00 rest-rest -2.14749e+04 3.66739e+03 0.00000e+00 0.00000e+00 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.414912 3.734 0.5 NxN QSTab Elec. + LJ [F] 3.915520 160.536 21.8 NxN QSTab Elec. + LJ [V&F] 0.412160 24.317 3.3 NxN LJ [F] 3.786320 124.949 17.0 NxN LJ [V&F] 0.398560 17.138 2.3 NxN QSTab Elec. [F] 3.429120 116.590 15.8 NxN QSTab Elec. [V&F] 0.360960 14.799 2.0 1,4 nonbonded interactions 0.012600 1.134 0.2 Calc Weights 0.151200 5.443 0.7 Spread Q Bspline 3.225600 6.451 0.9 Gather F Bspline 3.225600 19.354 2.6 3D-FFT 28.437780 227.502 30.9 Solve PME 0.032928 2.107 0.3 Reset In Box 0.002400 0.007 0.0 CG-CoM 0.004800 0.014 0.0 Angles 0.016800 2.822 0.4 Propers 0.012600 2.885 0.4 Virial 0.004890 0.088 0.0 Stop-CM 0.007200 0.072 0.0 Calc-Ekin 0.014400 0.389 0.1 Lincs 0.023000 1.380 0.2 Lincs-Mat 0.220800 0.883 0.1 Constraint-V 0.070400 0.634 0.1 Constraint-Vir 0.004400 0.106 0.0 Settle 0.009200 3.404 0.5 ----------------------------------------------------------------------------- Total 736.740 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for LINCS: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.007 0.019 0.8 Neighbor search 1 1 1 0.021 0.054 2.2 Force 1 1 21 0.584 1.513 62.4 PME mesh 1 1 21 0.239 0.618 25.5 NB X/F buffer ops. 1 1 41 0.001 0.004 0.2 Write traj. 1 1 2 0.023 0.061 2.5 Update 1 1 21 0.004 0.011 0.5 Constraints 1 1 23 0.054 0.141 5.8 Rest 0.001 0.003 0.1 ----------------------------------------------------------------------------- Total 0.935 2.423 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 21 0.019 0.049 2.0 PME gather 1 1 21 0.019 0.049 2.0 PME 3D-FFT 1 1 42 0.147 0.380 15.7 PME solve Elec 1 1 21 0.054 0.141 5.8 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.934 0.935 99.9 (ns/day) (hour/ns) Performance: 3.882 6.182 Finished mdrun on rank 0 Tue Nov 23 15:06:29 2021 regressiontests-2026.2/complex/nbnxn-energy-groups/reference_d.tpr000066400000000000000000003612501510733302300254420ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release `#@eU.s@eU.s@eU.sIOOMOAOEOWNNTNLNRNZNECCH0CH1CH2CH3CH4CH2rCR1HCHDUMSCU1+CU2+FEZN2+MG2+CA2+PARFCLBRCMetOMetNA+CL-CChlCLChlHChlSDmsoCDmsoODmsoCCl4CLCl4FTFECTFECHTFEOTFECUreaOUreaNUreaSIMNH3MWSOLHW1HW2HexaneHEXC1C2C3C4C5C6 water+hexaneSystemWater non-WaterOtherrestC%%%%%%%%%%%%%%%%@ !!>@(??ep#w>v<?t">ay?r>-ӂ?t">ay?f">9+?Z^9}>]?r>-ӂ?Z^9}>]?~3 ?Ȕj ??<@<@@zG@zG?wMP>n !.?wMP>n !.?sYFޯ>㚸?sYFޯ>㚸?Õ$/?Õ$/8@/[W> @/[W> ? ěT? ? ěT? ? ěT? ? ěT? 9:8   ;@.R@.R@, @, @, @, @, @, @, @, @.R@.R=>?@AB<    `DE8FG<H `?lC?9XbM?bM?XbM?o?O;dZ?tj? 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v @x6@tZljQd+)s:@b`3x@JJ(c=@6> % Z.z]R@a9ra@V9U /ԑ>@bGsP@J]H)|@H?Up!@FpcaAJ@rkEij3 @cnƜ@2%Y\.2&woRn!:@K=9@c .@d*m@Zr;li@`ª@@Xtfz]|asp@v9[ga0^G+vl@kBbwXi@jȻ_g1ٻdFd8^Dqk@j|~A@ẹ;@Tܐe'`mmFcAN&@Wp@``U@Jb)LtG+@vPi@rW,@͹KKX4h'fq~-¹d^wSJ~hdmW?@\l2q@ALd@UÂ|:qǻC3-[@m~gF@\ߜvABD[z!J tǼ+@G1l.@~{r[@`"`@p)C3pD@ob8@݌*F,Ed;@Hn$+0^:<.VFA96LHLU@!I0ki@Vr K@P|@AaS@byhɑRieeiX@Y@u'% 9m/F>l六@n")9ت@OZl?|L|@fRsx,M @jIN/o@U]`Z^@yC!6;1N@XPC\@K\״m%C~qvJE@aWDD@0 *Z@j)$@B>ft<<"G}{`[.pmc$@}gʯ@f LosQfT@NlRY8P0փ ;e(d4@JFh/@Id, @k@MEXw@Xea!a*vW:@RM@`Sx=@Z KUpĩ[M.G @p @W]AMc*PXw!լ@fA@HF,-߾Ru=z{g)J":3@HD] coô@`ŭU@p`2] .J^CN7%@@:_OuL@*:`@Gi{9 @Qa5^@_K {߾@@mޔoJD`#Ƅ@^o0@b6Y@kȰg?<& ?i@@B3Bq4Cx$et6ܥ @sT@&<[m>X;e;)mk0pe@h>*:Fq5o@<@WUݔSheXCTR@_v5bDs.@h#SyL֔d:B*n.OAF;@*@byW8&4 #@q0_@v?)iN@Gc`qMr<regressiontests-2026.2/complex/nbnxn-energy-groups/reference_d.warn000066400000000000000000000015201510733302300255730ustar00rootroot00000000000000WARNING 1 [file topol.top, line 51]: The GROMOS force fields have been parametrized with a physically incorrect multiple-time-stepping scheme for a twin-range cut-off. When used with a single-range cut-off (or a correct Trotter multiple-time-stepping scheme), physical properties, such as the density, might differ from the intended values. Since there are researchers actively working on validating GROMOS with modern integrators we have not yet removed the GROMOS force fields, but you should be aware of these issues and check if molecules in your system are affected before proceeding. Further information is available at https://gitlab.com/gromacs/gromacs/-/issues/2884, and a longer explanation of our decision to remove physically incorrect algorithms can be found at https://doi.org/10.26434/chemrxiv.11474583.v1 . regressiontests-2026.2/complex/nbnxn-energy-groups/reference_s.edr000066400000000000000000000034401510733302300254200ustar00rootroot00000000000000&1G96AnglekJ/mol Proper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPres. DCbarPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmCoul-SR:HEX-HEXkJ/mol LJ-SR:HEX-HEXkJ/molCoul-14:HEX-HEXkJ/mol LJ-14:HEX-HEXkJ/molCoul-SR:HEX-restkJ/molLJ-SR:HEX-restkJ/molCoul-14:HEX-restkJ/molLJ-14:HEX-restkJ/molCoul-SR:rest-restkJ/molLJ-SR:rest-restkJ/molCoul-14:rest-restkJ/molLJ-14:rest-restkJ/molT-SystemK Lamb-SystemЕR?`bM1DFRDj2 Ĩ G(ƨC ƱqEƁƁC|F+E(r8q}{E$~,~,D}`CuBDCuûXBǵdBBǯCD ŏ< GƨEg> C?ЕR?zG{?`bM1D'DgQتĬG(ƧuCeƲE6ƁƁCV|nE(äqs}pär"D8D; sD;dD=C@C*wC@CHC*JAzC/]ŎLتۼƧuEc.CCV?regressiontests-2026.2/complex/nbnxn-energy-groups/reference_s.log000066400000000000000000000623011510733302300254300ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2022-beta1-dev-20211123-c831d37c81 (-: GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Oliver Fleetwood Gaurav Garg Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2022-beta1-dev-20211123-c831d37c81 Executable: /home/mabraham/git/review/build-cmake-gcc-reference/install/bin/gmx Data prefix: /home/mabraham/git/review/build-cmake-gcc-reference/install Working dir: /home/mabraham/git/regressiontests/complex/nbnxn-energy-groups Process ID: 249072 Command line: gmx mdrun -nb cpu -notunepme GROMACS version: 2022-beta1-dev-20211123-c831d37c81 GIT SHA1 hash: c831d37c8148f0af60cbc03ed7e35b7f5a20a9ae Precision: mixed Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/gcc-7 GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/g++-7 GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-10750H CPU @ 2.60GHz Family: 6 Model: 165 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Sockets, cores, and logical processors: Socket 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Multiple energy groups is not implemented for GPUs, falling back to the CPU. For better performance, run on the GPU without energy groups and then do gmx mdrun -rerun option on the trajectory with an energy group .tpr file. Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 20 bd-fric = 0 ld-seed = 1993 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 20 nstcalcenergy = 20 nstenergy = 20 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.9 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.9 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 0.9 DispCorr = EnerPres table-extension = 1 fourierspacing = 0 fourier-nx = 56 fourier-ny = 28 fourier-nz = 28 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 2 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 4997 ref-t: 298 tau-t: 0.5 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 0 energygrp-flags[ 1]: 0 0 Changing nstlist from 10 to 100, rlist from 0.9 to 0.999 When checking whether update groups are usable: At least one moleculetype does not conform to the requirements for using update groups Initializing Domain Decomposition on 1 ranks Dynamic load balancing: auto Minimum cell size due to atom displacement: 0.657 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.406 nm, LJ-14, atoms 1382 1385 multi-body bonded interactions: 0.406 nm, Proper Dih., atoms 1382 1385 Minimum cell size due to bonded interactions: 0.447 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.765 nm Estimated maximum distance required for P-LINCS: 0.765 nm This distance will limit the DD cell size, you can override this with -rcon Using 0 separate PME ranks because: there are too few total ranks for efficient splitting Optimizing the DD grid for 1 cells with a minimum initial size of 0.765 nm The maximum allowed number of cells is: X 7 Y 3 Z 3 Domain decomposition grid 1 x 1 x 1, separate PME ranks 0 PME domain decomposition: 1 x 1 x 1 The initial number of communication pulses is: The initial domain decomposition cell size is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.999 nm two-body bonded interactions (-rdd) 0.999 nm multi-body bonded interactions (-rdd) 0.999 nm atoms separated by up to 5 constraints (-rcon) 3.015 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: The minimum size for domain decomposition cells is 0.999 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.999 nm two-body bonded interactions (-rdd) 0.999 nm multi-body bonded interactions (-rdd) 0.999 nm atoms separated by up to 5 constraints (-rcon) 0.999 nm NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.288146 nm for Ewald Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-05 Initialized non-bonded Ewald tables, spacing: 8.85e-04 size: 1018 Generated table with 999 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 999 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 999 data points for 1-4 LJ12. Tabscale = 500 points/nm Long Range LJ corr.: 2.8773e-03 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.099 nm, rlist 0.999 nm inner list: updated every 22 steps, buffer 0.001 nm, rlist 0.901 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.219 nm, rlist 1.119 nm inner list: updated every 22 steps, buffer 0.048 nm, rlist 0.948 nm Using Geometric Lennard-Jones combination rule Removing pbc first time Linking all bonded interactions to atoms Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 1000 There are constraints between atoms in different decomposition domains, will communicate selected coordinates each lincs iteration ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 2400 Atoms Atom distribution over 1 domains: av 2400 stddev 0 min 2400 max 2400 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 296.116 K Started mdrun on rank 0 Tue Nov 23 15:49:46 2021 Step Time 0 0.00000 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.04220e+03 9.36795e+02 -4.20086e+02 0.00000e+00 -1.35147e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.15155e+04 2.62083e+02 -2.27762e+04 6.14235e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66339e+04 -1.66339e+04 2.95679e+02 -5.25950e+02 -3.60685e+01 Constr. rmsd 0.00000e+00 Step Time 20 0.04000 Writing checkpoint, step 20 at Tue Nov 23 15:49:47 2021 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03169e+03 9.27646e+02 -4.33333e+02 0.00000e+00 -1.37674e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.14350e+04 2.29081e+02 -2.27868e+04 6.17990e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66069e+04 -1.66324e+04 2.97487e+02 -5.25950e+02 -2.12121e+01 Constr. rmsd 0.00000e+00 Energy conservation over simulation part #1 of length 0.04 ns, time 0 to 0.04 ns Conserved energy drift: 1.54e-02 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03694e+03 9.32220e+02 -4.26710e+02 0.00000e+00 -1.36410e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.14752e+04 2.45582e+02 -2.27815e+04 6.16112e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66204e+04 -1.66331e+04 2.96583e+02 -5.25950e+02 -2.86403e+01 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) 2.42678e+03 -3.67891e+02 -1.22217e+02 -3.67936e+02 2.09502e+03 2.89380e+02 -1.22252e+02 2.89377e+02 1.78118e+03 Pressure (bar) -2.01544e+02 2.18777e+02 1.05170e+02 2.18804e+02 -3.52415e+01 -1.73840e+02 1.05192e+02 -1.73838e+02 1.50865e+02 Epot (kJ/mol) Coul-SR LJ-SR Coul-14 LJ-14 HEX-HEX 0.00000e+00 -4.56574e+03 0.00000e+00 -4.26710e+02 HEX-rest 0.00000e+00 -4.65750e+02 0.00000e+00 0.00000e+00 rest-rest -2.14752e+04 3.66739e+03 0.00000e+00 0.00000e+00 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.414912 3.734 0.5 NxN QSTab Elec. + LJ [F] 3.915520 160.536 21.8 NxN QSTab Elec. + LJ [V&F] 0.412160 24.317 3.3 NxN LJ [F] 3.786320 124.949 17.0 NxN LJ [V&F] 0.398560 17.138 2.3 NxN QSTab Elec. [F] 3.429120 116.590 15.8 NxN QSTab Elec. [V&F] 0.360960 14.799 2.0 1,4 nonbonded interactions 0.012600 1.134 0.2 Calc Weights 0.151200 5.443 0.7 Spread Q Bspline 3.225600 6.451 0.9 Gather F Bspline 3.225600 19.354 2.6 3D-FFT 28.437780 227.502 30.9 Solve PME 0.032928 2.107 0.3 Reset In Box 0.002400 0.007 0.0 CG-CoM 0.004800 0.014 0.0 Angles 0.016800 2.822 0.4 Propers 0.012600 2.885 0.4 Virial 0.004890 0.088 0.0 Stop-CM 0.007200 0.072 0.0 Calc-Ekin 0.014400 0.389 0.1 Lincs 0.023000 1.380 0.2 Lincs-Mat 0.220800 0.883 0.1 Constraint-V 0.070400 0.634 0.1 Constraint-Vir 0.004400 0.106 0.0 Settle 0.009200 3.404 0.5 ----------------------------------------------------------------------------- Total 736.740 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for LINCS: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.008 0.022 0.9 Neighbor search 1 1 1 0.024 0.062 2.5 Force 1 1 21 0.597 1.546 62.7 PME mesh 1 1 21 0.246 0.638 25.8 NB X/F buffer ops. 1 1 41 0.002 0.004 0.2 Write traj. 1 1 2 0.016 0.042 1.7 Update 1 1 21 0.004 0.012 0.5 Constraints 1 1 23 0.054 0.139 5.7 Rest 0.001 0.004 0.1 ----------------------------------------------------------------------------- Total 0.952 2.468 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 21 0.019 0.049 2.0 PME gather 1 1 21 0.019 0.049 2.0 PME 3D-FFT 1 1 42 0.151 0.392 15.9 PME solve Elec 1 1 21 0.057 0.147 6.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.951 0.952 99.9 (ns/day) (hour/ns) Performance: 3.812 6.296 Finished mdrun on rank 0 Tue Nov 23 15:49:47 2021 regressiontests-2026.2/complex/nbnxn-energy-groups/reference_s.tpr000066400000000000000000001771141510733302300254650ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release `@+@@+@@+IOOMOAOEOWNNTNLNRNZNECCH0CH1CH2CH3CH4CH2rCR1HCHDUMSCU1+CU2+FEZN2+MG2+CA2+PARFCLBRCMetOMetNA+CL-CChlCLChlHChlSDmsoCDmsoODmsoCCl4CLCl4FTFECTFECHTFEOTFECUreaOUreaNUreaSIMNH3MWSOLHW1HW2HexaneHEXC1C2C3C4C5C6 water+hexaneSystemWater non-WaterOtherrestC%%%%%%%%%%%%%%%%@ !!>@(?;+60;_A7 ;7m;_A7 <67߆`< [7]1;7m< [7]1;8vE=>'8|D|D@p@p;n6pi;n6pi;76;76>>8AXPAXP?%>P?%>P?%>P?%>P9:8   ;Ap\Ap\A`nA`nA`nA`nA`nA`nA`nA`nAp\Ap\=>?@AB<    `DE8FG<H `?;??@??V?J~? ?bN?'+@"?/?`A@!??NV@$z?#?U?}@ G?r=mh@l?I=}@?|=F@\?$?h9@;?V?c@?V?y#@.{?>`@( ?&>I@2=q?>Ǯ@?@?H?@;@#?Ǯ@ȴ?(?+@7\)??l@;??"@6@@x?@@E?~@$@?t?u?pbN@-?䛦?lD@'w??}?\j@1hs?ȓu>J@-/?E>@'?Z> Ĝ@,@?\)@'K@ƨ?(@%@-?1@"\@ x?ȴ@4I@ j?A@8@dZ?@5T?ff?̬??dZ?`??ƨ??P???P`?ա??L??{dZ?A%?F?-?=q? =? ?ۥ?K?R?V?h>tj?Ƈ+?>{m?|?O>?/@+S>@^@,?7@j@,>Q@%?K@49X??@:~??7@1#?@^>X@@r?@G@ b>K@@ p>?{@1'>9?\@;>ix?V???-?n? =??S?\?@{?C>@?l> @1?P>5??@)??=q@-?`?@,?w@ ??@#?M?|@$9X??~@>?@%>?o@Q>;??@-O?5??@+ ?y?I@3S?ƨ?@)>?%@$D>?x@,I>ؓu@&?;m@r@hs?>v@ J@?Rn@o?ff?*=q@`??"@?S?/@@j@'w@@X@(b@t@  @'\)@l?`B@m@1X?@I@7+?H@+@.{@o??K@?\?NV@Z?n?7P?˅?o>m?°!?>%??5?>ff@$@-?j@$I@.?+@n@2-??V?@C??"@X?#?%@l@ /?bN@D@ G?x@=q@33?!@!?Ĝ@ G@^?@ ?}@hs?/@C@%?r?!? ????\)??b@ƨ?V? ?p??S@M?`???~v?`?1'?n{?#S?~?tj?@-p??ԛ@0Ĝ?b?ʟ@0>H?@ ??}?R@D?\?O@ ?=q? ?D@<(@? =@>E@ j?V@5@1'@V@M?@{@p?%@ x@?p?x@^5?33?z@ b?E?@?+@@@"@@@ @ @^@"-@ ? ?V@?9X?ٙ@j? ^?ff?%?E@?У?/@O??F@@ %?S?X@+?X?R@ z?dZ??j@t>7?t@->? =@y>j@ @/?|@P@\)?&@;d@?ɺ^?z@9>&y?9X@: J=%?S@3F>F@?? 7L@bN?(>|@?n??v?<(??x?Rn?$?=q?)7L?°!@ @j?ix@!@?yX@@?w =@hs="@#"@=+@!7@n>Kƨ@%?@+@A?@#@9X?@#@/@?o?B\?V?cS?W?Q?kƨ?0 @?333=m@^5?D=D@l?2>2-? =Ƨ?M?I> I?C?> J?mO??;">?p?;m? h?\)?#o>ؓu?^5??I?bN?1'? ?1'??y?@>5?@!?9@:M@ @^5@>@?^5@"n?;?@?陚?n@???1@y??ȓu@??@"?5??`B>b?j?>F?š?ա>cS@ @;?@@@A?33@n@>?(?^?-@??-V@?;d?D@?m>ƨ@?j>P`@?ǍP>ƨ@`?$@)@:?(@%-@:H?V@' =@5T@(@97@&ff@@3F@#ƨ@+@=@" J? ?䛦???x?܋D?7L?K?#?=? 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D,YBO`ěÊ]CGDnw8CBOײB tš@rF2'H5BLMABx5]>C4C C+ϪB_"^BJ)<%6AJL`BBƮA9F)$—Â01\&CH:@C9‰$CBrAehBP[ÌZLn\*C[BKCHAACi.OCB8JPTkCUDC#qY¶Aq>±VvBPvVղCBaSCE>—g;ïyE'B%}CBWB5%…&BjC t-Ë–K¤lBX1CʳF@h%C5CS}҉xCB#CZYlp oB*đ>/C͑IC&>[ì=UCp&'{"CnYDC0ÀޝLC t+)?wÏ-Ê<+CzC=&B\BC CSkUnT:Bt yC3!nBA3Ce+[†CA´C-1NÝOsCBD~ûmCiBVDM|>A# Bx@!2†`dl®/OCӂz0C`©%D/!Í¥rÅls,fxª4B *öřC.غCD(R^V¨7=(RB;CœLC9{þ&B&4#}SpA)C~\B|Cb DjWXç8BAwG.eFBG½vBRBÎXΝ~FBɡBsC[bq {KA‰!B9dBB[?CDICtaF×_^ϼC4,zrCDBL ¬ä>ASvÀCߵB!Cϰ BgBb#C/Aðj -Ƨ]C4&FCPUA:Ê BG{fJ6 dAsB_‘C[CSB" 8CGaA6@BofB)7B{B{CC)âQOzCC'!\qÙC#BRPA(rKCAB5~FC{:BRBAÇB3~JCYOh1C+?Ab:|q%tB_iCC ZBәCrBI ( C=PC]ZüxCU8H\ a <5CSC.Bo( eBCBSä:CCDm'E5jTýDMC#5B B B ")Ck8BHwò] t"B9CDCH)uDA♔C~0B1f(LBMBbmh,,utB;wLCE[>B8zӽCC^SCaʥAiZYBE):^w b?A `h.ВBB B  `<@=dHB͈C?8Ԥ0dCp B|j{pC2/CRMB݂Cs#RTXDJ$ xBBZi,;P&C AkCWLB,栦 $ƺC>D/ÚBwh^2/pBR/BO?CXEBou*ɗB.W2Bj,B980ćÜjFDYB><*Bk_BVWB}BCC\t?Bq:CSD%i (ɾY|CA:ÈA>B"*FBYCA"f%wWfxAWCz¹C5CB8ÌEÐ regressiontests-2026.2/complex/nbnxn-energy-groups/reference_s.warn000066400000000000000000000015201510733302300256120ustar00rootroot00000000000000WARNING 1 [file topol.top, line 51]: The GROMOS force fields have been parametrized with a physically incorrect multiple-time-stepping scheme for a twin-range cut-off. When used with a single-range cut-off (or a correct Trotter multiple-time-stepping scheme), physical properties, such as the density, might differ from the intended values. Since there are researchers actively working on validating GROMOS with modern integrators we have not yet removed the GROMOS force fields, but you should be aware of these issues and check if molecules in your system are affected before proceeding. Further information is available at https://gitlab.com/gromacs/gromacs/-/issues/2884, and a longer explanation of our decision to remove physically incorrect algorithms can be found at https://doi.org/10.26434/chemrxiv.11474583.v1 . regressiontests-2026.2/complex/nbnxn-energy-groups/topol.top000066400000000000000000000030211510733302300243200ustar00rootroot00000000000000#include "gromos53a6.ff/forcefield.itp" #include "gromos53a6.ff/spce.itp" [ moleculetype ] ; Name nrexcl Hexane 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 CH3 1 HEX C1 1 0 15.035 2 CH2 1 HEX C2 2 0 14.027 3 CH2 1 HEX C3 3 0 14.027 4 CH2 1 HEX C4 4 0 14.027 5 CH2 1 HEX C5 5 0 14.027 6 CH3 1 HEX C6 6 0 15.035 [ bonds ] ; ai aj funct c0 c1 c2 c3 1 2 2 gb_27 2 3 2 gb_27 3 4 2 gb_27 4 5 2 gb_27 5 6 2 gb_27 [ pairs ] ; ai aj funct c0 c1 c2 c3 1 4 1 2 5 1 3 6 1 [ angles ] ; ai aj ak funct c0 c1 c2 c3 1 2 3 2 ga_15 2 3 4 2 ga_15 3 4 5 2 ga_15 4 5 6 2 ga_15 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 1 2 3 4 1 gd_34 gd_34 2 3 4 5 1 gd_34 gd_34 3 4 5 6 1 gd_34 gd_34 [ system ] water+hexane [ molecules ] SOL 400 Hexane 200 regressiontests-2026.2/complex/nbnxn-free-energy-vv/000077500000000000000000000000001510733302300224765ustar00rootroot00000000000000regressiontests-2026.2/complex/nbnxn-free-energy-vv/README000066400000000000000000000006321510733302300233570ustar00rootroot00000000000000This is a copy of complex/fe_test, changing * from group to Verlet cut-off scheme, * from leapfrog to vv * rvdw from 1.2 to 0.9 to match rcoulomb * nstlist increased from 5 to 10, and * t-coupling from Berendsen to v-rescale. It should be an effective test of FEP list build, exclusion of FE pairs from the normal lists, and the PME grid correction. It differs from nbnxn-free-energy only in the integrator. regressiontests-2026.2/complex/nbnxn-free-energy-vv/conf.gro000066400000000000000000003143261510733302300241450ustar00rootroot00000000000000tryptophane in water 1516 1TRP CB 1 1.392 1.368 1.221 0.0718 0.1385 -0.4537 1TRP CG 2 1.424 1.224 1.260 -0.3865 -0.1867 0.1240 1TRP CD1 3 1.365 1.142 1.347 -1.0180 0.1531 0.2727 1TRP HD1 4 1.309 1.177 1.433 -1.5144 1.5383 -0.0649 1TRP CD2 5 1.495 1.138 1.176 -0.1130 -0.0205 0.0658 1TRP NE1 6 1.391 1.018 1.322 0.5846 -0.7925 0.7415 1TRP HE1 7 1.354 0.940 1.375 -2.9571 -0.5204 0.6068 1TRP CE2 8 1.472 1.005 1.216 -0.2019 -0.0563 0.2170 1TRP CE3 9 1.571 1.165 1.066 0.3788 0.0107 -0.4516 1TRP HE3 10 1.575 1.268 1.025 2.1114 -2.5439 1.1020 1TRP CZ2 11 1.527 0.896 1.152 -0.2999 0.6139 -0.0091 1TRP HZ2 12 1.517 0.796 1.194 -0.5772 1.4629 -1.2374 1TRP CZ3 13 1.626 1.056 0.993 0.8304 1.1663 0.0961 1TRP HZ3 14 1.694 1.070 0.906 1.5681 2.0013 -0.0360 1TRP CH2 15 1.603 0.923 1.036 -0.1225 0.2123 -0.1288 1TRP HH2 16 1.635 0.848 0.968 -1.1065 -1.4310 2.9827 2SOL OW 17 2.360 0.246 1.334 0.1760 -0.4673 -0.2847 2SOL HW1 18 2.302 0.319 1.369 0.7238 0.0506 -0.4475 2SOL HW2 19 2.426 0.219 1.404 0.3614 -0.3992 -0.4318 3SOL OW 20 0.011 0.139 0.802 -0.7348 0.0374 -0.1380 3SOL HW1 21 -0.044 0.211 0.760 0.0564 0.3632 -0.6405 3SOL HW2 22 0.107 0.149 0.772 -0.7440 -1.6176 -0.7591 4SOL OW 23 0.641 1.126 1.394 0.1190 0.2110 0.4110 4SOL HW1 24 0.679 1.180 1.469 -0.6315 -1.3125 1.9307 4SOL HW2 25 0.626 1.032 1.426 1.1735 -0.8318 -2.0971 5SOL OW 26 1.718 1.413 0.518 0.1001 0.3467 -0.0644 5SOL HW1 27 1.635 1.458 0.485 -1.5123 -1.8065 0.9482 5SOL HW2 28 1.779 1.393 0.441 -0.9775 0.6227 -0.9895 6SOL OW 29 1.392 0.677 0.092 -0.0627 -0.5111 -0.0837 6SOL HW1 30 1.443 0.714 0.014 1.9677 0.4742 1.7045 6SOL HW2 31 1.443 0.602 0.133 -1.0450 -0.9068 0.4313 7SOL OW 32 0.830 0.941 0.686 1.0792 0.3393 -0.1010 7SOL HW1 33 0.731 0.958 0.684 1.3456 2.0293 0.5825 7SOL HW2 34 0.856 0.889 0.605 -0.8148 -2.6363 1.1476 8SOL OW 35 1.442 0.369 2.428 -0.0932 0.8591 -0.0072 8SOL HW1 36 1.350 0.409 2.434 -0.4234 0.3129 -1.5168 8SOL HW2 37 1.481 0.388 2.338 0.9484 0.3576 0.3357 9SOL OW 38 0.762 1.042 1.148 0.6011 -0.3629 0.6368 9SOL HW1 39 0.755 1.101 1.228 0.2007 -0.0351 0.3645 9SOL HW2 40 0.784 1.098 1.068 0.4406 -0.6096 0.4187 10SOL OW 41 0.874 1.050 1.695 -0.6880 0.3850 -0.4833 10SOL HW1 42 0.838 1.134 1.653 -2.0294 0.7987 1.4656 10SOL HW2 43 0.820 1.027 1.776 0.1478 -1.9622 -0.5753 11SOL OW 44 0.823 0.770 0.925 0.1818 0.0082 0.1075 11SOL HW1 45 0.728 0.742 0.920 -0.5411 2.2292 1.2861 11SOL HW2 46 0.844 0.829 0.847 -0.2569 2.0678 1.5445 12SOL OW 47 0.915 0.802 1.597 0.1100 -1.1201 0.0081 12SOL HW1 48 0.920 0.891 1.644 1.9370 -1.3936 0.3486 12SOL HW2 49 0.958 0.810 1.507 -1.6475 -1.1070 -0.8378 13SOL OW 50 0.611 1.677 1.224 -0.7195 -0.2584 -0.0651 13SOL HW1 51 0.637 1.667 1.321 2.0988 -0.3812 -0.8113 13SOL HW2 52 0.543 1.607 1.201 0.8993 -2.2292 1.0416 14SOL OW 53 1.625 1.604 1.456 -0.4365 0.1738 -0.4623 14SOL HW1 54 1.533 1.581 1.487 -0.3335 1.0796 0.4950 14SOL HW2 55 1.690 1.536 1.492 -0.5875 0.1030 -0.3212 15SOL OW 56 0.768 0.570 1.672 -0.1321 -0.7793 0.1512 15SOL HW1 57 0.810 0.651 1.633 -0.6032 -0.7623 -0.3233 15SOL HW2 58 0.690 0.597 1.728 -0.6042 -0.9453 -0.4270 16SOL OW 59 1.982 -0.002 0.515 -0.7916 0.0787 0.0101 16SOL HW1 60 1.884 -0.014 0.499 -1.0905 0.5594 1.3767 16SOL HW2 61 1.995 0.070 0.584 0.5753 1.0565 -1.2454 17SOL OW 62 1.582 1.828 1.305 -0.3142 0.6831 -0.1462 17SOL HW1 63 1.495 1.862 1.340 -1.5423 -1.1325 -1.4145 17SOL HW2 64 1.609 1.747 1.357 -0.1791 0.3118 -0.7923 18SOL OW 65 0.987 1.418 1.446 -0.6634 -0.2716 0.0343 18SOL HW1 66 0.987 1.490 1.377 0.1367 -0.1812 0.1261 18SOL HW2 67 0.968 1.330 1.402 0.2881 -0.2790 -0.3617 19SOL OW 68 0.180 1.548 1.589 -0.3322 0.1237 0.1686 19SOL HW1 69 0.274 1.562 1.559 -0.2321 -1.0710 -0.0851 19SOL HW2 70 0.129 1.498 1.518 -0.3350 -1.9109 1.5812 20SOL OW 71 0.158 1.029 0.203 -0.1031 0.3762 0.6458 20SOL HW1 72 0.239 1.007 0.258 0.9014 -0.2987 -1.0887 20SOL HW2 73 0.154 1.128 0.188 -0.1494 0.5207 1.5648 21SOL OW 74 1.248 1.030 0.377 0.2551 0.0131 0.1402 21SOL HW1 75 1.173 0.973 0.345 0.4003 0.8080 -1.6717 21SOL HW2 76 1.212 1.116 0.413 0.3779 1.0226 -2.1115 22SOL OW 77 0.412 0.769 0.345 0.3937 0.3666 -0.1001 22SOL HW1 78 0.495 0.739 0.392 0.5504 1.0523 0.0617 22SOL HW2 79 0.413 0.734 0.251 0.3793 -0.4779 0.2078 23SOL OW 80 1.922 1.296 0.376 0.2089 0.4022 -0.0276 23SOL HW1 81 1.919 1.199 0.351 1.0617 0.3598 0.0350 23SOL HW2 82 1.979 1.308 0.457 0.2785 0.9832 -0.1620 24SOL OW 83 2.183 1.469 0.344 0.1974 -0.0756 0.3075 24SOL HW1 84 2.098 1.459 0.395 -1.0166 -1.2867 -1.9371 24SOL HW2 85 2.219 1.378 0.321 0.8221 0.4621 -0.8460 25SOL OW 86 0.521 1.364 1.027 -0.1251 0.0098 -0.1926 25SOL HW1 87 0.580 1.406 0.958 0.0294 1.6539 0.9116 25SOL HW2 88 0.449 1.429 1.053 -0.0708 -0.5271 1.3125 26SOL OW 89 0.781 0.427 0.443 -0.3227 -0.2450 -0.3777 26SOL HW1 90 0.879 0.441 0.428 0.0092 -0.3276 1.7222 26SOL HW2 91 0.765 0.393 0.535 -2.4592 0.9744 -0.2685 27SOL OW 92 2.166 0.906 0.395 0.0200 -0.0237 -0.0820 27SOL HW1 93 2.074 0.888 0.360 -0.1073 -1.1857 0.8475 27SOL HW2 94 2.231 0.907 0.319 -0.4625 -1.1351 -0.5107 28SOL OW 95 1.501 2.181 1.207 -0.1609 0.3614 0.1743 28SOL HW1 96 1.420 2.127 1.227 0.3157 -0.8674 -1.1194 28SOL HW2 97 1.508 2.195 1.108 0.8812 0.9479 0.3288 29SOL OW 98 1.161 1.544 0.169 0.2456 -0.2356 -0.4000 29SOL HW1 99 1.255 1.513 0.175 1.1792 2.7204 0.6172 29SOL HW2 100 1.135 1.592 0.253 -1.7025 0.2305 -1.2378 30SOL OW 101 1.041 1.183 0.204 -0.3200 -0.7620 0.1291 30SOL HW1 102 1.018 1.251 0.134 -0.5822 -2.8000 -1.7752 30SOL HW2 103 1.066 1.230 0.288 -0.6275 1.7092 -1.1298 31SOL OW 104 1.007 0.922 0.304 -0.2038 -0.5209 0.2708 31SOL HW1 105 0.970 1.010 0.275 -0.7468 -0.4268 1.2548 31SOL HW2 106 1.037 0.871 0.223 1.6243 1.2343 -0.1689 32SOL OW 107 2.171 1.397 2.477 -0.8750 0.2422 -0.3710 32SOL HW1 108 2.075 1.408 2.504 -1.2603 -0.8361 -1.2727 32SOL HW2 109 2.176 1.340 2.395 0.5546 0.1104 -0.1984 33SOL OW 110 1.057 0.067 1.457 -0.0796 0.1202 -0.5109 33SOL HW1 111 1.069 0.166 1.468 -1.1945 0.2963 -0.8671 33SOL HW2 112 1.144 0.026 1.431 0.3755 1.0250 -0.4234 34SOL OW 113 1.745 0.589 1.100 -0.3738 0.3346 -0.0880 34SOL HW1 114 1.770 0.551 1.189 -0.7925 0.1347 -0.0517 34SOL HW2 115 1.786 0.679 1.089 -1.0712 0.7560 0.6928 35SOL OW 116 1.350 0.890 1.627 0.1922 -0.1832 -0.2325 35SOL HW1 117 1.279 0.916 1.692 -0.4427 0.2147 -1.0715 35SOL HW2 118 1.425 0.957 1.630 0.2985 -0.3262 0.2947 36SOL OW 119 1.086 0.350 1.494 -0.2427 0.2785 -0.9162 36SOL HW1 120 1.181 0.377 1.511 -0.6518 2.4208 -1.9028 36SOL HW2 121 1.030 0.375 1.573 0.3448 -2.8825 0.5541 37SOL OW 122 0.340 0.880 0.630 -0.2510 -0.3337 -0.1946 37SOL HW1 123 0.333 0.876 0.530 -0.5279 2.0615 -0.2866 37SOL HW2 124 0.249 0.872 0.670 -0.1941 -0.7585 -0.1441 38SOL OW 125 0.429 2.228 2.052 0.1652 -0.5245 -0.3638 38SOL HW1 126 0.419 2.232 2.151 -3.4042 0.1717 -0.7205 38SOL HW2 127 0.436 2.133 2.023 -1.3919 -0.8702 0.3519 39SOL OW 128 0.093 0.554 0.691 -0.3935 -0.5686 0.4621 39SOL HW1 129 0.001 0.593 0.698 -0.2041 -0.0141 -0.0875 39SOL HW2 130 0.127 0.567 0.598 0.3422 -0.5568 0.7341 40SOL OW 131 2.276 0.467 1.459 0.2613 0.1541 -0.2575 40SOL HW1 132 2.203 0.511 1.510 1.2946 1.4971 0.0532 40SOL HW2 133 2.361 0.519 1.468 1.4753 -1.8153 0.0279 41SOL OW 134 1.083 1.423 0.975 -0.4029 -0.5441 0.1147 41SOL HW1 135 1.022 1.455 0.903 -0.7517 -1.4920 -0.0100 41SOL HW2 136 1.178 1.442 0.949 -0.5994 0.2925 -0.0060 42SOL OW 137 0.357 0.550 0.919 -0.0872 -0.1090 -0.3012 42SOL HW1 138 0.418 0.506 0.984 -0.3334 0.3687 0.2552 42SOL HW2 139 0.267 0.563 0.961 -0.2763 0.1118 -0.7687 43SOL OW 140 0.880 1.348 0.623 -0.7932 0.5319 0.1671 43SOL HW1 141 0.807 1.395 0.673 -0.8839 -0.3195 0.8401 43SOL HW2 142 0.922 1.279 0.682 1.5309 2.0175 0.2739 44SOL OW 143 0.321 2.053 1.218 -0.2710 0.0010 0.0176 44SOL HW1 144 0.258 2.130 1.224 1.3854 1.3127 1.0183 44SOL HW2 145 0.317 1.999 1.302 1.2998 1.1959 0.8891 45SOL OW 146 1.772 1.144 1.354 0.2215 0.2832 -0.4849 45SOL HW1 147 1.782 1.067 1.417 -3.3498 2.2132 2.5163 45SOL HW2 148 1.693 1.128 1.295 0.3202 1.0076 -0.8121 46SOL OW 149 1.340 1.935 1.364 -0.3941 -0.4628 -0.2782 46SOL HW1 150 1.272 1.878 1.318 0.1948 -0.7923 -0.7455 46SOL HW2 151 1.296 1.990 1.435 -0.9284 -1.6453 0.3033 47SOL OW 152 1.319 0.628 0.415 0.5960 0.0881 -0.2459 47SOL HW1 153 1.334 0.619 0.317 0.1490 -0.3791 -0.2751 47SOL HW2 154 1.407 0.631 0.463 0.7799 -3.1236 -0.3576 48SOL OW 155 2.074 1.104 1.692 0.1135 -0.4213 0.1471 48SOL HW1 156 2.128 1.053 1.759 0.8626 2.1322 1.5228 48SOL HW2 157 2.135 1.150 1.627 -0.4253 1.2302 0.7832 49SOL OW 158 1.393 1.417 0.191 0.1299 0.3729 0.0745 49SOL HW1 159 1.423 1.416 0.096 2.4238 0.2360 0.7901 49SOL HW2 160 1.401 1.325 0.229 0.3481 0.6692 0.7488 50SOL OW 161 0.690 0.472 2.117 -0.0228 0.2283 0.2103 50SOL HW1 162 0.593 0.475 2.137 0.1985 -0.4768 1.4033 50SOL HW2 163 0.706 0.415 2.036 -0.5974 0.3493 0.0138 51SOL OW 164 1.982 1.650 0.485 -0.3095 -0.2737 0.0378 51SOL HW1 165 2.070 1.672 0.527 0.1826 -0.0608 -1.1088 51SOL HW2 166 1.921 1.729 0.492 -0.4687 -0.4714 0.9655 52SOL OW 167 2.112 1.685 0.152 0.1345 0.4830 0.1342 52SOL HW1 168 2.174 1.721 0.082 0.4010 1.7776 1.0373 52SOL HW2 169 2.165 1.634 0.220 0.4768 3.1347 1.9136 53SOL OW 170 1.127 2.397 0.177 -0.2205 -0.2565 0.3652 53SOL HW1 171 1.150 2.488 0.212 -0.6742 -1.0180 2.7352 53SOL HW2 172 1.209 2.340 0.176 0.0033 0.0815 -0.8282 54SOL OW 173 2.459 1.913 0.564 -0.3214 -0.3531 -0.2662 54SOL HW1 174 2.392 1.845 0.534 -0.5770 0.2093 -0.9911 54SOL HW2 175 2.429 2.004 0.536 0.8850 -0.1230 -0.8500 55SOL OW 176 0.962 1.185 1.026 -0.1328 -0.2854 0.2794 55SOL HW1 177 0.962 1.136 0.939 0.9431 0.7153 -0.2859 55SOL HW2 178 1.008 1.273 1.015 -0.6194 0.1512 1.6878 56SOL OW 179 0.021 0.293 2.259 0.9589 -0.0770 -0.0634 56SOL HW1 180 0.063 0.307 2.349 -0.0031 0.0966 0.3624 56SOL HW2 181 0.038 0.199 2.229 1.6416 -0.0132 0.1068 57SOL OW 182 1.279 0.125 1.633 -0.1163 1.0487 0.1302 57SOL HW1 183 1.342 0.136 1.710 -0.0148 2.5276 -0.1569 57SOL HW2 184 1.186 0.144 1.663 -0.4418 -1.1999 0.5701 58SOL OW 185 0.238 2.433 0.222 0.7792 0.5317 0.2142 58SOL HW1 186 0.294 2.360 0.182 0.8128 0.5584 0.2109 58SOL HW2 187 0.143 2.403 0.226 1.1269 -0.3285 2.1499 59SOL OW 188 0.566 0.652 2.397 0.3303 -0.1282 -0.4506 59SOL HW1 189 0.641 0.586 2.408 0.6264 0.3369 0.3796 59SOL HW2 190 0.496 0.634 2.466 -0.2822 -0.5052 -1.1725 60SOL OW 191 0.434 1.624 1.510 0.2208 0.1781 0.0243 60SOL HW1 192 0.438 1.708 1.564 -0.7405 0.3109 -0.1149 60SOL HW2 193 0.517 1.570 1.527 1.0195 1.3254 -0.1779 61SOL OW 194 1.151 0.474 1.081 -0.4778 0.2118 0.1562 61SOL HW1 195 1.211 0.546 1.115 -0.0479 -0.0584 -0.0260 61SOL HW2 196 1.086 0.513 1.015 -0.6971 0.5597 0.5798 62SOL OW 197 0.673 1.688 0.947 0.3619 -0.2551 0.6478 62SOL HW1 198 0.640 1.694 1.041 -0.1323 -0.8738 0.5143 62SOL HW2 199 0.766 1.725 0.942 1.0023 -1.7200 1.6944 63SOL OW 200 1.329 0.763 0.817 -0.0322 0.7360 0.1879 63SOL HW1 201 1.408 0.709 0.846 -0.1581 1.1841 1.3727 63SOL HW2 202 1.294 0.814 0.895 -1.7474 0.2158 -0.2385 64SOL OW 203 0.576 1.678 0.539 -0.0811 0.3772 -0.6932 64SOL HW1 204 0.512 1.726 0.599 1.0982 1.0390 0.0571 64SOL HW2 205 0.559 1.579 0.544 -0.0378 0.4382 0.6591 65SOL OW 206 2.159 0.436 0.417 -0.4339 -0.1243 0.5133 65SOL HW1 207 2.181 0.461 0.322 -1.9593 -0.1958 0.1326 65SOL HW2 208 2.196 0.345 0.436 -0.5479 -0.3219 -0.1813 66SOL OW 209 0.621 0.069 2.472 0.2213 0.1032 -0.2942 66SOL HW1 210 0.597 0.135 2.400 -2.0721 -0.0169 0.3438 66SOL HW2 211 0.667 -0.010 2.431 -1.8671 -0.3735 -1.7581 67SOL OW 212 1.481 0.317 0.601 -0.8295 0.1414 0.1919 67SOL HW1 213 1.522 0.407 0.612 -1.1177 0.2444 0.4312 67SOL HW2 214 1.436 0.312 0.512 -0.8109 0.2311 0.1764 68SOL OW 215 1.079 0.811 1.375 0.5500 0.6833 0.4713 68SOL HW1 216 1.023 0.774 1.301 -1.3163 0.7269 1.8344 68SOL HW2 217 1.162 0.757 1.385 -0.8893 -1.5068 0.6857 69SOL OW 218 1.312 1.507 0.832 0.2024 -0.9992 -0.1456 69SOL HW1 219 1.365 1.427 0.804 -0.1352 -0.9079 -1.0667 69SOL HW2 220 1.372 1.573 0.876 0.6177 -1.4548 -0.0281 70SOL OW 221 0.042 0.774 1.126 0.0751 -0.3159 -0.2389 70SOL HW1 222 0.069 0.685 1.090 0.8154 -0.4424 0.6211 70SOL HW2 223 -0.042 0.804 1.080 -1.7002 -2.6896 1.3568 71SOL OW 224 0.997 0.103 0.930 -0.0793 0.1054 -0.0327 71SOL HW1 225 0.904 0.079 0.902 -0.5311 2.0000 -0.1825 71SOL HW2 226 1.010 0.077 1.025 -0.5798 -0.6618 -0.1657 72SOL OW 227 0.999 0.757 2.330 -0.1795 0.0253 -0.3142 72SOL HW1 228 0.921 0.797 2.378 0.9577 1.2865 0.5465 72SOL HW2 229 1.069 0.828 2.318 1.7090 -1.6102 0.8450 73SOL OW 230 0.705 0.082 1.939 0.2490 0.1931 -0.6764 73SOL HW1 231 0.649 0.101 2.019 1.3405 -1.0506 0.4134 73SOL HW2 232 0.671 0.000 1.893 0.3817 0.1718 -0.7398 74SOL OW 233 0.629 0.264 0.943 -0.0272 -0.1527 -0.2706 74SOL HW1 234 0.672 0.187 0.897 0.0975 -1.2672 1.7154 74SOL HW2 235 0.532 0.246 0.955 -0.1551 0.3487 -0.5397 75SOL OW 236 1.454 0.232 1.029 0.2639 0.0304 0.0877 75SOL HW1 237 1.387 0.202 1.097 -0.2263 1.4363 0.2446 75SOL HW2 238 1.408 0.260 0.945 0.4258 3.1662 0.9868 76SOL OW 239 1.771 1.598 0.727 0.0262 0.2100 0.8280 76SOL HW1 240 1.755 1.516 0.672 -0.6831 -0.1495 1.5426 76SOL HW2 241 1.869 1.615 0.735 0.0856 1.3792 -2.1362 77SOL OW 242 1.562 0.518 0.903 -0.1876 -0.1974 -0.0641 77SOL HW1 243 1.606 0.537 0.991 -0.4680 -1.1269 0.2807 77SOL HW2 244 1.558 0.420 0.889 -1.3196 -0.0931 -0.5218 78SOL OW 245 1.942 1.118 0.805 -0.2975 0.2403 -0.4125 78SOL HW1 246 2.024 1.071 0.773 -1.1058 0.2413 -2.5816 78SOL HW2 247 1.891 1.058 0.867 1.1966 0.1490 0.7298 79SOL OW 248 2.422 1.522 2.400 -0.4659 -0.2100 0.4678 79SOL HW1 249 2.344 1.477 2.443 -0.5612 -0.7277 -0.2408 79SOL HW2 250 2.445 1.475 2.314 0.3428 0.2065 0.4501 80SOL OW 251 1.739 1.295 0.763 0.0956 0.5584 -0.6809 80SOL HW1 252 1.804 1.219 0.761 -0.3703 0.1993 -2.1973 80SOL HW2 253 1.747 1.348 0.679 -1.2100 0.8221 -0.6393 81SOL OW 254 1.560 0.509 0.226 -0.1097 -0.0435 0.0662 81SOL HW1 255 1.596 0.531 0.135 -1.0712 -0.2499 -0.3594 81SOL HW2 256 1.626 0.538 0.295 -0.4165 2.2697 -0.5901 82SOL OW 257 0.655 1.786 0.304 0.0405 0.3061 -0.2510 82SOL HW1 258 0.602 1.749 0.381 -0.4600 1.9441 0.1991 82SOL HW2 259 0.719 1.716 0.271 -1.7966 -1.4086 -0.2495 83SOL OW 260 1.374 1.202 1.798 0.0398 0.2394 -0.5627 83SOL HW1 261 1.277 1.180 1.793 -0.8094 3.5195 0.6130 83SOL HW2 262 1.404 1.243 1.712 -0.1841 1.3130 -0.1392 84SOL OW 263 1.494 1.826 1.039 -0.5054 -0.8988 0.0334 84SOL HW1 264 1.530 1.827 1.132 -1.5540 -0.4394 0.4456 84SOL HW2 265 1.515 1.739 0.995 0.2682 -0.9887 0.5914 85SOL OW 266 1.717 1.017 0.203 -0.0353 0.4988 0.2485 85SOL HW1 267 1.786 1.084 0.174 -1.1461 1.5748 0.0971 85SOL HW2 268 1.763 0.933 0.234 1.2624 0.1875 -2.4211 86SOL OW 269 1.328 0.248 0.795 0.6318 -0.3285 0.2272 86SOL HW1 270 1.396 0.269 0.725 1.6477 0.0116 1.3200 86SOL HW2 271 1.237 0.273 0.762 0.9396 -1.5618 -1.5628 87SOL OW 272 1.416 1.248 2.272 -0.4077 -0.0713 -0.0582 87SOL HW1 273 1.480 1.308 2.321 -0.3233 0.1206 -0.3982 87SOL HW2 274 1.389 1.172 2.331 -1.0121 0.6525 0.5975 88SOL OW 275 0.575 0.698 0.848 0.1827 -0.2067 -0.8371 88SOL HW1 276 0.635 0.618 0.849 0.0074 -0.3788 -2.4768 88SOL HW2 277 0.480 0.668 0.840 -0.0334 0.0960 0.6572 89SOL OW 278 0.625 0.672 1.177 -0.0473 0.2009 0.6196 89SOL HW1 279 0.590 0.658 1.270 -0.5605 1.7819 0.6599 89SOL HW2 280 0.701 0.737 1.180 0.3043 -0.1830 0.0060 90SOL OW 281 1.356 0.731 1.416 0.4373 0.1556 -0.0250 90SOL HW1 282 1.428 0.662 1.421 0.4802 0.1757 -0.3088 90SOL HW2 283 1.351 0.781 1.502 -1.3433 -1.9482 1.1415 91SOL OW 284 0.182 0.601 0.427 0.3428 0.3462 0.4429 91SOL HW1 285 0.115 0.625 0.357 0.3777 -0.2110 0.2167 91SOL HW2 286 0.270 0.643 0.405 0.2581 0.4790 0.3540 92SOL OW 287 0.501 0.434 1.132 0.1680 0.2379 0.4833 92SOL HW1 288 0.554 0.516 1.152 1.5539 -0.4970 -0.1478 92SOL HW2 289 0.563 0.360 1.104 -1.0949 -0.9181 0.7195 93SOL OW 290 1.457 1.292 0.745 -0.4129 -0.6087 0.2060 93SOL HW1 291 1.556 1.286 0.756 -0.2394 0.4292 -0.7356 93SOL HW2 292 1.428 1.230 0.671 -0.3510 -0.2601 -0.1146 94SOL OW 293 1.021 0.498 0.189 0.3648 -0.2764 -0.8509 94SOL HW1 294 1.041 0.476 0.284 1.7478 -1.8595 -1.4859 94SOL HW2 295 1.058 0.588 0.167 0.3281 -0.0513 0.0239 95SOL OW 296 0.001 1.732 1.643 -0.2292 -0.0849 -0.0536 95SOL HW1 297 -0.021 1.784 1.561 0.0813 0.0145 -0.0753 95SOL HW2 298 0.065 1.658 1.620 0.6426 0.5650 0.2780 96SOL OW 299 0.530 0.432 1.869 0.0480 0.2842 0.2022 96SOL HW1 300 0.477 0.397 1.791 -1.7006 1.3781 0.8733 96SOL HW2 301 0.493 0.395 1.954 0.1302 1.3382 0.7031 97SOL OW 302 1.790 1.396 1.538 -0.3421 0.0427 0.1855 97SOL HW1 303 1.809 1.327 1.468 0.1993 -0.3514 0.7241 97SOL HW2 304 1.875 1.421 1.584 -0.5760 0.8898 0.1619 98SOL OW 305 1.060 2.492 1.186 0.5431 0.2651 -0.0484 98SOL HW1 306 1.035 2.401 1.153 -1.6065 1.1334 -0.8574 98SOL HW2 307 1.044 2.496 1.285 1.2698 -0.4268 0.1061 99SOL OW 308 0.098 0.795 2.229 0.2588 0.5046 0.1378 99SOL HW1 309 0.197 0.801 2.219 0.3378 -0.7426 0.1645 99SOL HW2 310 0.068 0.701 2.211 -1.0713 1.1989 -1.3289 100SOL OW 311 0.924 0.779 1.169 -0.6791 -0.0244 -0.3474 100SOL HW1 312 0.921 0.871 1.208 2.0095 0.2658 -0.7653 100SOL HW2 313 0.883 0.779 1.078 -0.6006 0.7728 -0.3829 101SOL OW 314 1.256 0.944 0.995 0.8969 -0.0750 -0.7516 101SOL HW1 315 1.334 0.991 1.036 1.0190 -1.3347 0.4690 101SOL HW2 316 1.182 1.009 0.980 2.1093 1.0910 -1.7406 102SOL OW 317 0.658 0.662 0.423 0.3208 -0.4090 -0.6247 102SOL HW1 318 0.661 0.562 0.425 -0.4960 -0.4184 1.1858 102SOL HW2 319 0.750 0.698 0.433 0.4865 -0.9755 -0.0595 103SOL OW 320 0.423 0.341 1.654 0.0113 -0.2157 0.7827 103SOL HW1 321 0.467 0.320 1.567 -0.7339 1.9768 -0.1335 103SOL HW2 322 0.339 0.393 1.638 -0.1676 0.1403 2.7895 104SOL OW 323 2.270 1.461 0.691 0.3304 0.8278 -0.7309 104SOL HW1 324 2.285 1.372 0.734 -0.6356 0.4520 -1.1534 104SOL HW2 325 2.348 1.484 0.632 -0.0925 -0.4354 -1.8026 105SOL OW 326 0.287 0.168 1.280 0.2050 0.0290 -0.0689 105SOL HW1 327 0.212 0.182 1.345 0.1817 -0.3129 -0.0241 105SOL HW2 328 0.373 0.200 1.320 0.0903 0.3809 -0.1023 106SOL OW 329 1.387 1.389 2.027 0.5529 -0.0894 0.3643 106SOL HW1 330 1.379 1.349 2.119 0.2234 -1.7276 -0.3638 106SOL HW2 331 1.375 1.317 1.959 2.4183 0.8333 -0.9458 107SOL OW 332 0.003 0.435 1.872 0.6663 0.6534 -0.6037 107SOL HW1 333 -0.070 0.380 1.831 0.8298 0.1670 -0.2484 107SOL HW2 334 0.087 0.423 1.819 0.2513 1.9442 -1.5624 108SOL OW 335 1.566 0.612 0.546 0.1185 -0.2530 -0.1415 108SOL HW1 336 1.645 0.598 0.487 -0.0854 -1.5218 -0.1192 108SOL HW2 337 1.591 0.670 0.624 1.2550 -1.4223 0.3605 109SOL OW 338 0.999 0.564 0.860 -0.2140 0.3971 0.1870 109SOL HW1 339 1.058 0.614 0.797 0.3877 -0.0103 0.4265 109SOL HW2 340 0.925 0.624 0.891 -0.9244 0.3817 -1.4670 110SOL OW 341 1.043 1.429 1.707 -0.8235 0.8380 0.7768 110SOL HW1 342 1.031 1.434 1.608 1.6627 -1.3285 0.3402 110SOL HW2 343 1.096 1.507 1.738 0.7689 0.0648 0.0141 111SOL OW 344 1.494 1.552 1.840 -0.2759 -0.2046 -0.0439 111SOL HW1 345 1.440 1.488 1.896 -0.1891 -1.6565 -1.5979 111SOL HW2 346 1.591 1.526 1.844 -0.1581 0.2117 -0.1700 112SOL OW 347 0.419 1.221 1.276 -0.5049 0.4418 -0.7289 112SOL HW1 348 0.442 1.272 1.193 -0.7767 1.7590 0.0040 112SOL HW2 349 0.499 1.214 1.334 -1.1849 2.5091 0.4828 113SOL OW 350 0.327 0.645 0.119 0.0308 -0.2844 0.8829 113SOL HW1 351 0.309 0.547 0.123 -0.9409 -0.0858 1.7731 113SOL HW2 352 0.245 0.693 0.086 0.7525 0.1494 -0.2664 114SOL OW 353 1.997 0.597 0.196 -0.4463 -0.3016 -0.2505 114SOL HW1 354 1.942 0.548 0.263 -0.9811 1.4087 0.5649 114SOL HW2 355 1.986 0.553 0.106 -1.0066 -1.6055 0.4479 115SOL OW 356 1.124 1.243 0.471 -0.2480 0.0484 -0.6536 115SOL HW1 357 1.152 1.331 0.511 -0.2906 0.8407 -2.3499 115SOL HW2 358 1.042 1.210 0.518 -0.2911 0.9673 -0.0719 116SOL OW 359 0.289 0.483 1.284 0.2198 -0.1694 -0.1886 116SOL HW1 360 0.374 0.465 1.235 1.3879 0.4736 1.5964 116SOL HW2 361 0.212 0.444 1.232 1.4587 0.2188 -2.3520 117SOL OW 362 0.766 1.162 2.173 -0.5572 -0.9441 0.1712 117SOL HW1 363 0.814 1.079 2.149 -0.7445 -0.5448 -1.5969 117SOL HW2 364 0.807 1.240 2.125 -2.5884 -0.5212 -0.9065 118SOL OW 365 1.785 0.200 0.918 -0.5519 0.6786 -0.2046 118SOL HW1 366 1.879 0.232 0.907 -0.0541 0.1164 2.1964 118SOL HW2 367 1.735 0.263 0.978 -1.5357 0.6536 -0.9900 119SOL OW 368 1.795 0.518 0.403 -0.1299 0.1886 0.0183 119SOL HW1 369 1.856 0.547 0.477 -0.0429 0.9400 -0.3465 119SOL HW2 370 1.797 0.418 0.396 -1.3525 0.0088 2.0560 120SOL OW 371 0.528 0.955 1.027 0.1488 -0.0669 0.0291 120SOL HW1 372 0.535 0.858 1.004 1.4838 0.3546 -1.3547 120SOL HW2 373 0.610 0.983 1.077 1.4729 1.2128 -2.8079 121SOL OW 374 0.958 0.401 1.260 0.5075 -0.9822 -0.4172 121SOL HW1 375 1.025 0.373 1.329 1.1101 0.7375 -0.2849 121SOL HW2 376 1.006 0.429 1.177 0.1311 2.7187 0.5588 122SOL OW 377 1.504 0.603 1.643 0.4315 0.4851 0.0236 122SOL HW1 378 1.415 0.564 1.669 -0.4337 2.7679 0.5512 122SOL HW2 379 1.537 0.557 1.561 -1.4746 -0.0802 -0.4561 123SOL OW 380 0.750 0.214 1.238 -0.4016 -0.0270 -0.2146 123SOL HW1 381 0.842 0.252 1.237 -0.0072 -0.9474 0.5209 123SOL HW2 382 0.709 0.222 1.147 0.3316 0.5473 -0.4945 124SOL OW 383 1.915 0.583 0.658 -0.0107 -0.0343 0.4439 124SOL HW1 384 1.855 0.600 0.736 -0.3257 1.2577 -0.0755 124SOL HW2 385 1.991 0.649 0.660 0.3099 -0.3942 0.0019 125SOL OW 386 0.519 0.243 1.420 -0.8950 0.0645 -0.4387 125SOL HW1 387 0.568 0.157 1.434 -0.5435 0.6080 1.6959 125SOL HW2 388 0.580 0.310 1.379 -1.1446 -0.6752 -2.0330 126SOL OW 389 1.085 1.794 1.326 0.1781 -0.3831 -0.1724 126SOL HW1 390 1.051 1.704 1.296 -1.4048 0.2897 -0.4208 126SOL HW2 391 1.046 1.865 1.267 1.3881 0.4778 0.0625 127SOL OW 392 0.764 0.156 0.544 -0.2774 -0.2687 -0.5790 127SOL HW1 393 0.859 0.133 0.522 -0.4206 0.1193 -1.6222 127SOL HW2 394 0.704 0.083 0.510 -0.3291 -0.6494 0.3271 128SOL OW 395 1.676 0.944 2.387 0.3393 -0.5354 0.6218 128SOL HW1 396 1.692 0.978 2.480 2.3828 0.5047 -0.0777 128SOL HW2 397 1.691 0.845 2.384 1.2274 -0.4264 1.2145 129SOL OW 398 2.114 1.682 0.762 -0.7029 0.0069 -0.3752 129SOL HW1 399 2.133 1.779 0.744 -0.5670 0.2983 1.3057 129SOL HW2 400 2.185 1.626 0.720 0.2427 0.7441 0.2165 130SOL OW 401 1.210 1.857 1.037 0.3164 -0.0296 -0.3607 130SOL HW1 402 1.230 1.925 0.967 -0.5088 -0.2978 -0.8551 130SOL HW2 403 1.295 1.811 1.064 0.5252 -0.4530 -1.7128 131SOL OW 404 0.150 1.327 1.186 -0.0149 0.4284 0.2708 131SOL HW1 405 0.105 1.377 1.260 -0.9015 0.5918 -0.3779 131SOL HW2 406 0.179 1.237 1.220 -2.1049 -0.2456 0.3066 132SOL OW 407 0.886 2.052 1.457 -0.5540 0.5674 0.1130 132SOL HW1 408 0.921 1.980 1.397 0.2797 1.3535 -0.3614 132SOL HW2 409 0.925 2.140 1.429 -0.3057 0.9699 1.6861 133SOL OW 410 0.362 0.373 0.158 -0.5031 0.2155 0.2946 133SOL HW1 411 0.290 0.335 0.215 -0.3477 1.2950 1.2188 133SOL HW2 412 0.451 0.352 0.198 -0.4024 1.2073 0.6054 134SOL OW 413 1.638 0.134 0.231 0.1533 -0.1578 0.6407 134SOL HW1 414 1.549 0.175 0.251 0.8998 1.0606 1.5241 134SOL HW2 415 1.651 0.130 0.132 -0.9358 -0.4683 0.4983 135SOL OW 416 0.843 1.640 0.517 0.3591 -0.1256 -0.0948 135SOL HW1 417 0.853 1.542 0.504 -0.2429 -0.4377 1.6720 135SOL HW2 418 0.746 1.664 0.521 0.5004 0.5679 -0.7501 136SOL OW 419 2.310 2.149 2.103 0.2213 -0.2480 0.3395 136SOL HW1 420 2.286 2.052 2.108 0.2027 -0.2375 0.4644 136SOL HW2 421 2.366 2.174 2.182 1.5306 -0.5283 -0.4783 137SOL OW 422 1.265 0.994 0.647 0.2484 -0.0449 0.1932 137SOL HW1 423 1.270 0.970 0.550 -3.4733 0.7808 -0.2198 137SOL HW2 424 1.298 0.917 0.702 -0.3991 -1.6197 -1.5929 138SOL OW 425 0.856 1.639 1.721 -0.3620 -0.1786 -0.1657 138SOL HW1 426 0.899 1.558 1.760 -1.4566 -0.8619 -0.3791 138SOL HW2 427 0.897 1.721 1.761 0.4176 -0.8357 0.3910 139SOL OW 428 0.844 1.663 2.378 -0.2090 0.0331 -0.3772 139SOL HW1 429 0.813 1.752 2.412 -1.5661 -0.5722 -0.0148 139SOL HW2 430 0.941 1.669 2.354 -0.2427 1.5593 -0.1826 140SOL OW 431 1.328 2.042 0.860 0.1798 0.4306 0.1303 140SOL HW1 432 1.282 2.127 0.835 -1.5454 -0.3886 0.4704 140SOL HW2 433 1.414 2.063 0.906 0.7076 1.9665 -1.5340 141SOL OW 434 0.386 0.132 1.009 -0.4643 0.0061 -0.3018 141SOL HW1 435 0.417 0.037 1.018 -0.8002 -0.0638 0.1035 141SOL HW2 436 0.351 0.164 1.097 -0.6059 0.4165 -0.5095 142SOL OW 437 1.257 1.646 2.020 -0.0315 -0.4900 -0.0091 142SOL HW1 438 1.286 1.556 2.054 -1.0192 -0.0920 1.9278 142SOL HW2 439 1.314 1.717 2.062 -0.4823 -0.0746 -0.0916 143SOL OW 440 0.971 1.179 1.310 0.2193 0.0443 -0.7095 143SOL HW1 441 0.990 1.089 1.349 -3.5542 -1.3473 -2.0032 143SOL HW2 442 0.985 1.176 1.211 -1.3794 0.5085 -0.9482 144SOL OW 443 1.059 0.319 0.792 -0.4904 0.1629 0.0551 144SOL HW1 444 1.032 0.239 0.845 -2.5597 0.5444 -0.4007 144SOL HW2 445 1.007 0.399 0.823 -0.2682 0.8020 -1.1962 145SOL OW 446 1.480 1.158 0.248 -0.1388 0.3862 -0.4782 145SOL HW1 447 1.405 1.096 0.270 -0.2203 1.2422 1.7222 145SOL HW2 448 1.564 1.105 0.234 -0.1917 -0.2015 1.4460 146SOL OW 449 0.339 0.965 1.291 0.3548 0.0143 0.4303 146SOL HW1 450 0.373 1.058 1.295 0.7364 -0.1302 0.5434 146SOL HW2 451 0.298 0.948 1.201 1.1408 -0.0135 0.0775 147SOL OW 452 1.022 1.119 0.710 0.0162 -0.3855 0.2595 147SOL HW1 453 0.958 1.043 0.700 0.0511 -0.2303 -1.1380 147SOL HW2 454 1.114 1.089 0.685 0.4694 -0.5448 2.0431 148SOL OW 455 1.235 0.210 1.188 0.5670 0.4968 0.0639 148SOL HW1 456 1.205 0.287 1.131 0.4277 0.7408 0.4601 148SOL HW2 457 1.164 0.140 1.188 0.3700 0.6954 0.3056 149SOL OW 458 2.367 0.921 0.219 -0.3991 0.4078 0.3079 149SOL HW1 459 2.365 0.821 0.223 -1.3323 0.3756 -0.8199 149SOL HW2 460 2.462 0.952 0.226 0.1178 -0.6552 -1.7349 150SOL OW 461 2.309 1.238 0.807 0.3633 -0.1352 -0.5443 150SOL HW1 462 2.281 1.163 0.748 0.1516 0.5226 -1.2872 150SOL HW2 463 2.406 1.227 0.831 0.4082 -0.4859 -0.8800 151SOL OW 464 0.303 1.056 1.972 -0.4978 -0.3867 0.1681 151SOL HW1 465 0.348 0.984 1.920 0.2491 -0.2288 0.5960 151SOL HW2 466 0.315 1.143 1.925 -0.3083 -0.3366 0.3059 152SOL OW 467 0.915 0.237 2.039 0.6464 -0.7383 0.4663 152SOL HW1 468 0.862 0.163 1.997 -0.5062 1.0987 -1.3681 152SOL HW2 469 1.010 0.230 2.010 0.0849 -0.1669 -1.6031 153SOL OW 470 1.877 0.836 0.953 -0.3648 0.2996 -0.0567 153SOL HW1 471 1.913 0.876 1.038 -1.7476 1.0945 0.1557 153SOL HW2 472 1.938 0.763 0.923 0.1688 0.0564 1.5812 154SOL OW 473 0.577 2.392 0.448 0.0333 0.5903 -0.4231 154SOL HW1 474 0.597 2.295 0.438 0.4580 0.6752 -0.4016 154SOL HW2 475 0.547 2.429 0.360 0.1730 0.5102 -0.5049 155SOL OW 476 1.115 0.754 0.104 0.3998 0.2990 0.2153 155SOL HW1 477 1.214 0.744 0.116 0.5372 -0.9381 -1.8078 155SOL HW2 478 1.092 0.738 0.008 -1.6105 1.8871 0.4331 156SOL OW 479 0.139 1.030 1.107 0.0912 -0.1068 -0.6397 156SOL HW1 480 0.091 0.944 1.090 2.0103 -1.1448 -0.8574 156SOL HW2 481 0.129 1.090 1.028 1.2318 -1.2827 -1.6799 157SOL OW 482 1.244 1.898 0.633 0.6919 -0.0393 -0.4288 157SOL HW1 483 1.287 1.961 0.696 0.1731 0.7508 -0.8616 157SOL HW2 484 1.314 1.846 0.584 1.1079 0.0286 0.0914 158SOL OW 485 0.691 0.493 1.405 -0.0300 0.3157 -0.2995 158SOL HW1 486 0.769 0.466 1.350 -0.8208 -1.3638 -0.5937 158SOL HW2 487 0.715 0.489 1.502 0.3027 0.0241 -0.3970 159SOL OW 488 1.389 1.536 1.546 0.1245 0.1471 -0.2921 159SOL HW1 489 1.384 1.563 1.642 0.7443 -0.0122 -0.2122 159SOL HW2 490 1.302 1.555 1.501 -0.4873 -0.6807 0.5350 160SOL OW 491 0.081 1.882 2.099 -0.0990 0.1099 0.0868 160SOL HW1 492 0.057 1.896 2.003 0.6242 0.8616 0.0114 160SOL HW2 493 0.003 1.844 2.148 -0.4193 -0.4277 -0.8354 161SOL OW 494 1.739 0.859 0.511 -0.4873 0.1146 0.0398 161SOL HW1 495 1.705 0.952 0.502 -0.9253 -0.1591 -1.1442 161SOL HW2 496 1.758 0.840 0.608 1.1554 1.9668 0.1011 162SOL OW 497 1.038 0.176 0.525 -0.3252 0.4549 0.5344 162SOL HW1 498 1.065 0.080 0.532 1.8387 1.1257 1.2699 162SOL HW2 499 1.019 0.213 0.616 -1.6971 0.5925 0.2112 163SOL OW 500 0.922 0.768 0.509 -0.1739 -0.2958 -0.8053 163SOL HW1 501 0.995 0.737 0.570 0.8669 1.8855 -0.9191 163SOL HW2 502 0.960 0.831 0.441 -2.4031 1.9166 -0.0143 164SOL OW 503 2.079 0.740 1.294 0.3419 -0.6340 0.0231 164SOL HW1 504 2.065 0.750 1.392 2.5239 0.3638 0.2365 164SOL HW2 505 2.126 0.654 1.275 1.7915 0.1562 0.0226 165SOL OW 506 1.712 1.557 1.142 -0.4048 0.6597 0.3824 165SOL HW1 507 1.710 1.530 1.238 -0.6301 1.8868 0.7195 165SOL HW2 508 1.745 1.651 1.134 -1.4493 0.9394 -0.6616 166SOL OW 509 0.985 1.385 0.027 -0.1720 0.2887 0.1363 166SOL HW1 510 0.988 1.396 -0.072 -0.8812 -0.2944 0.0447 166SOL HW2 511 1.051 1.447 0.070 -1.7486 2.4490 -0.5242 167SOL OW 512 0.535 1.930 1.110 0.4485 0.3660 0.6893 167SOL HW1 513 0.525 1.838 1.148 -0.5434 -0.1378 -0.7784 167SOL HW2 514 0.456 1.986 1.137 0.3523 0.3700 0.4027 168SOL OW 515 1.205 2.188 1.499 0.4008 -0.1326 -0.1717 168SOL HW1 516 1.177 2.189 1.595 -1.7145 1.8887 -0.7858 168SOL HW2 517 1.237 2.279 1.473 1.8690 -0.9184 -1.1394 169SOL OW 518 1.290 0.690 1.157 0.3798 -0.8891 0.1483 169SOL HW1 519 1.309 0.685 1.255 2.1701 -1.2878 -0.2093 169SOL HW2 520 1.277 0.785 1.130 1.6506 -0.6241 0.4516 170SOL OW 521 1.056 1.401 2.213 -0.2449 0.1771 0.0362 170SOL HW1 522 1.104 1.482 2.245 0.4601 -0.6549 1.0862 170SOL HW2 523 1.118 1.346 2.156 -1.0905 0.9923 -1.6937 171SOL OW 524 2.288 1.694 0.442 -0.1411 -0.3250 0.7225 171SOL HW1 525 2.243 1.610 0.413 1.1191 -1.0612 0.8938 171SOL HW2 526 2.369 1.709 0.385 0.3114 0.1426 1.4942 172SOL OW 527 0.172 1.092 0.535 0.2165 -0.7474 -0.1103 172SOL HW1 528 0.264 1.093 0.575 0.7406 -2.6920 -1.2580 172SOL HW2 529 0.164 1.165 0.468 0.2466 0.7470 1.4876 173SOL OW 530 0.320 1.221 1.561 0.2204 0.7453 0.0870 173SOL HW1 531 0.318 1.211 1.461 -1.1116 0.0927 0.1650 173SOL HW2 532 0.328 1.317 1.584 1.0723 0.8559 -0.6614 174SOL OW 533 1.760 2.427 0.803 -0.3505 0.3514 -0.2346 174SOL HW1 534 1.838 2.368 0.824 0.3545 1.1430 -0.5781 174SOL HW2 535 1.745 2.491 0.879 0.3393 1.2479 -0.8359 175SOL OW 536 0.690 2.265 2.457 0.0610 0.1025 -0.3972 175SOL HW1 537 0.702 2.224 2.547 1.1058 1.9503 0.3333 175SOL HW2 538 0.755 2.224 2.393 0.9562 0.4611 0.2723 176SOL OW 539 1.978 1.217 1.168 0.0348 -0.7739 -0.0889 176SOL HW1 540 1.936 1.278 1.102 -1.3804 0.2391 1.7385 176SOL HW2 541 1.914 1.198 1.242 1.6720 -1.7481 1.1058 177SOL OW 542 0.196 0.454 1.557 -0.4956 0.0367 -0.3223 177SOL HW1 543 0.214 0.450 1.459 0.0350 1.1605 -0.2723 177SOL HW2 544 0.123 0.520 1.575 -1.9617 -1.6009 -0.1400 178SOL OW 545 0.675 1.435 0.795 0.0229 -0.3526 0.3395 178SOL HW1 546 0.670 1.522 0.844 0.7913 0.6576 -1.3325 178SOL HW2 547 0.589 1.419 0.747 0.6306 0.5217 -1.0575 179SOL OW 548 1.688 0.729 0.781 0.1452 -0.9173 -0.0231 179SOL HW1 549 1.747 0.783 0.841 -0.4911 -0.8887 0.5749 179SOL HW2 550 1.636 0.663 0.836 0.3774 -1.6466 -0.6604 180SOL OW 551 1.601 0.014 1.101 -0.2713 -0.2653 -0.5539 180SOL HW1 552 1.560 0.099 1.069 0.3717 -0.3890 -1.7326 180SOL HW2 553 1.561 -0.063 1.051 0.4001 -0.5083 -0.7186 181SOL OW 554 0.476 1.153 0.547 0.4303 -0.0370 0.1370 181SOL HW1 555 0.492 1.119 0.455 0.6983 0.5133 -0.0224 181SOL HW2 556 0.514 1.089 0.614 -0.6859 -0.9434 -0.1030 182SOL OW 557 0.769 1.283 1.579 -0.0229 -0.0911 -0.7579 182SOL HW1 558 0.699 1.339 1.624 2.3597 1.9724 0.4675 182SOL HW2 559 0.843 1.342 1.546 2.2782 -2.4605 0.0701 183SOL OW 560 1.082 0.193 2.283 -0.5634 -0.3601 0.4334 183SOL HW1 561 0.985 0.208 2.298 -0.2822 0.2924 1.6904 183SOL HW2 562 1.096 0.131 2.206 -1.9951 -1.3879 1.0028 184SOL OW 563 1.674 1.142 0.499 0.3152 0.1643 -0.2389 184SOL HW1 564 1.692 1.239 0.516 0.9873 0.4289 -2.3640 184SOL HW2 565 1.613 1.132 0.420 3.2616 -1.2541 -2.3895 185SOL OW 566 1.729 0.194 0.621 0.1259 0.5546 -0.2340 185SOL HW1 567 1.641 0.229 0.587 -0.1609 -0.2053 -0.2974 185SOL HW2 568 1.727 0.189 0.720 -0.8631 -1.9347 -0.3710 186SOL OW 569 0.580 1.544 2.453 -0.2456 -0.4473 -0.1946 186SOL HW1 570 0.626 1.456 2.438 -1.6853 -1.1501 -0.6633 186SOL HW2 571 0.647 1.616 2.466 0.9580 -1.6918 0.5383 187SOL OW 572 0.497 1.065 1.706 -0.1006 -0.6666 -0.0510 187SOL HW1 573 0.546 1.009 1.639 -1.0822 -1.1864 -0.3340 187SOL HW2 574 0.438 1.131 1.659 0.4329 0.0603 0.2871 188SOL OW 575 1.807 0.163 1.931 -0.2267 -0.0716 0.4132 188SOL HW1 576 1.757 0.193 1.849 -2.1474 -0.1191 1.5695 188SOL HW2 577 1.889 0.220 1.942 0.3028 -0.3729 -1.8070 189SOL OW 578 0.437 1.195 2.413 -0.5948 0.4542 -0.1326 189SOL HW1 579 0.449 1.167 2.318 2.3114 0.0794 0.3352 189SOL HW2 580 0.510 1.258 2.439 -0.1838 -1.0610 2.4772 190SOL OW 581 0.833 1.385 2.037 0.5743 0.2878 0.4187 190SOL HW1 582 0.923 1.377 2.079 1.5086 2.6646 -1.0667 190SOL HW2 583 0.804 1.481 2.037 -1.6603 -0.3710 0.2885 191SOL OW 584 1.869 2.151 1.883 0.0017 0.0625 0.0944 191SOL HW1 585 1.861 2.090 1.805 0.6354 -1.8716 1.5185 191SOL HW2 586 1.899 2.242 1.852 -0.8755 -0.3576 -2.0101 192SOL OW 587 1.643 0.333 2.203 0.0041 0.7470 0.2980 192SOL HW1 588 1.693 0.356 2.120 -0.6924 0.5130 -0.1903 192SOL HW2 589 1.560 0.283 2.179 1.3373 -2.0103 1.3189 193SOL OW 590 2.013 1.373 2.000 0.1311 0.0119 -0.2282 193SOL HW1 591 1.951 1.304 1.960 0.9658 -1.1899 0.5391 193SOL HW2 592 2.072 1.329 2.067 0.8187 1.4574 0.1101 194SOL OW 593 0.414 0.471 2.143 0.4506 -0.2093 0.0911 194SOL HW1 594 0.356 0.549 2.168 0.8973 0.0199 0.4325 194SOL HW2 595 0.414 0.404 2.217 0.0398 -0.5488 -0.2170 195SOL OW 596 1.885 1.190 1.878 -0.2632 0.0801 0.3309 195SOL HW1 597 1.942 1.146 1.809 0.5174 0.0784 0.9634 195SOL HW2 598 1.812 1.128 1.905 -0.9413 0.3233 -0.9456 196SOL OW 599 1.126 1.669 2.346 0.1385 0.4547 0.0176 196SOL HW1 600 1.157 1.633 2.434 -0.2687 2.3656 0.9518 196SOL HW2 601 1.177 1.752 2.323 0.4449 -0.1884 -1.6928 197SOL OW 602 1.105 1.182 1.784 0.5167 0.2282 -0.1619 197SOL HW1 603 1.073 1.273 1.756 2.4226 0.6866 -0.8566 197SOL HW2 604 1.040 1.113 1.751 0.4253 1.1208 -1.9004 198SOL OW 605 1.214 1.627 1.755 -0.3865 0.2496 -0.6456 198SOL HW1 606 1.246 1.632 1.849 -0.9606 -0.2427 -0.4201 198SOL HW2 607 1.187 1.718 1.724 -1.0438 0.2658 -0.0296 199SOL OW 608 1.674 0.594 2.472 0.1209 -0.4487 -0.1907 199SOL HW1 609 1.756 0.543 2.442 -0.2875 -1.6426 0.6895 199SOL HW2 610 1.603 0.587 2.401 -0.4821 -2.4123 0.5937 200SOL OW 611 0.574 0.709 1.906 -0.4367 -0.0794 -0.3436 200SOL HW1 612 0.558 0.612 1.888 -0.5238 -0.2201 0.4535 200SOL HW2 613 0.578 0.724 2.005 -2.8151 1.1222 -0.4129 201SOL OW 614 0.977 1.730 1.946 -0.1719 0.0889 -0.1011 201SOL HW1 615 1.069 1.699 1.970 0.5262 1.0114 -1.5690 201SOL HW2 616 0.969 1.828 1.965 -0.5553 0.2034 -0.8302 202SOL OW 617 0.793 0.804 0.045 -0.1060 0.2897 0.5350 202SOL HW1 618 0.790 0.739 0.121 -1.7769 -0.3608 -0.0687 202SOL HW2 619 0.721 0.782 -0.020 2.1363 0.0386 -1.9059 203SOL OW 620 0.724 1.647 2.060 0.2066 0.1638 0.3347 203SOL HW1 621 0.817 1.674 2.037 0.4234 -0.6897 0.1841 203SOL HW2 622 0.717 1.633 2.159 0.3233 -0.0896 0.3085 204SOL OW 623 1.592 1.048 1.630 0.4685 -0.0067 -0.0954 204SOL HW1 624 1.685 1.015 1.616 0.4742 0.3164 -0.8583 204SOL HW2 625 1.592 1.148 1.632 0.1159 -0.0021 -0.2551 205SOL OW 626 0.721 1.955 2.380 0.0100 -0.7455 -0.0048 205SOL HW1 627 0.815 1.990 2.372 0.0225 -0.7870 -0.0415 205SOL HW2 628 0.677 1.959 2.291 -1.0690 2.2898 0.6189 206SOL OW 629 1.424 2.429 1.910 0.1383 0.1349 -0.0451 206SOL HW1 630 1.446 2.369 1.833 -1.5512 -1.9836 1.1055 206SOL HW2 631 1.503 2.436 1.971 0.7997 0.1912 -0.9115 207SOL OW 632 0.504 1.059 2.184 0.2180 0.1757 0.1616 207SOL HW1 633 0.602 1.077 2.185 0.6185 -1.7157 -1.3914 207SOL HW2 634 0.464 1.093 2.098 0.0209 -1.4124 -0.3948 208SOL OW 635 0.748 0.459 0.038 -0.1475 0.1272 0.5125 208SOL HW1 636 0.843 0.462 0.069 -0.2021 -0.0479 0.7034 208SOL HW2 637 0.697 0.392 0.093 -0.1588 -0.4437 -0.1880 209SOL OW 638 0.385 0.797 2.182 0.1646 0.1060 0.1421 209SOL HW1 639 0.401 0.895 2.169 1.1281 -0.1019 -0.2346 209SOL HW2 640 0.461 0.758 2.234 0.3746 -0.6826 -0.7639 210SOL OW 641 1.546 1.311 1.604 0.4725 -0.5736 -0.4556 210SOL HW1 642 1.480 1.365 1.552 0.1278 -0.2568 0.3092 210SOL HW2 643 1.639 1.344 1.584 0.2141 0.8094 0.5960 211SOL OW 644 0.519 0.164 2.115 0.2093 -0.2288 -0.4792 211SOL HW1 645 0.519 0.258 2.149 0.9944 -0.2273 -0.4773 211SOL HW2 646 0.449 0.111 2.163 -1.1432 0.6965 -1.4286 212SOL OW 647 1.066 0.436 0.441 -0.1235 -0.2671 0.0311 212SOL HW1 648 1.102 0.347 0.468 -1.4505 -0.1394 2.3107 212SOL HW2 649 1.132 0.507 0.463 0.0427 -0.4778 0.2167 213SOL OW 650 0.185 1.663 2.401 -0.1651 -0.1414 -0.5493 213SOL HW1 651 0.112 1.595 2.412 0.1385 -0.2596 0.7381 213SOL HW2 652 0.265 1.620 2.358 -0.2977 -0.3738 -0.5665 214SOL OW 653 1.256 1.930 2.296 0.0424 0.3591 0.3204 214SOL HW1 654 1.326 1.927 2.225 -0.9696 1.3628 -0.7396 214SOL HW2 655 1.295 1.966 2.381 0.9172 0.4632 -0.1302 215SOL OW 656 1.538 0.494 1.390 0.2351 -0.0628 -0.4404 215SOL HW1 657 1.630 0.477 1.352 -1.2422 -0.3843 -4.0181 215SOL HW2 658 1.473 0.431 1.347 -1.8528 0.9519 1.2293 216SOL OW 659 1.615 0.816 2.049 0.3955 0.1560 0.5655 216SOL HW1 660 1.590 0.803 1.953 -1.2186 -0.5670 1.0750 216SOL HW2 661 1.714 0.825 2.057 0.4747 0.9859 -1.2593 217SOL OW 662 0.663 0.964 1.869 0.5258 0.4876 -0.0579 217SOL HW1 663 0.605 1.017 1.807 -0.0922 0.1273 0.2108 217SOL HW2 664 0.630 0.870 1.875 1.2251 0.2365 -0.0122 218SOL OW 665 1.391 0.303 1.820 -0.0150 -0.8881 -0.0310 218SOL HW1 666 1.345 0.378 1.773 1.3974 0.1789 0.2561 218SOL HW2 667 1.355 0.295 1.913 0.4666 0.0456 0.2477 219SOL OW 668 0.604 0.318 0.228 0.0561 0.4804 0.0733 219SOL HW1 669 0.688 0.350 0.272 0.0191 1.7513 -0.7746 219SOL HW2 670 0.598 0.219 0.238 0.3234 0.6770 2.4579 220SOL OW 671 0.723 1.311 2.406 0.2732 -0.0541 -0.1402 220SOL HW1 672 0.802 1.313 2.467 0.5695 -0.2177 -0.5169 220SOL HW2 673 0.739 1.244 2.333 -0.8590 -1.1978 0.6609 221SOL OW 674 0.340 1.302 1.883 -0.1934 0.1097 -0.5651 221SOL HW1 675 0.411 1.341 1.942 -1.2015 0.7966 0.1893 221SOL HW2 676 0.268 1.369 1.867 -1.0010 -0.8037 -0.8030 222SOL OW 677 1.221 0.901 2.255 -0.2742 -0.1177 -0.0534 222SOL HW1 678 1.292 0.930 2.318 -1.2825 1.3363 0.4406 222SOL HW2 679 1.197 0.977 2.194 0.1988 -1.2912 -1.7314 223SOL OW 680 1.627 0.265 1.704 0.3555 0.1591 0.0734 223SOL HW1 681 1.551 0.288 1.764 -0.5882 -1.1368 -0.6225 223SOL HW2 682 1.595 0.208 1.628 1.4968 2.0169 -1.8401 224SOL OW 683 1.506 0.658 2.266 -0.1781 -0.1798 -0.1750 224SOL HW1 684 1.417 0.622 2.239 -0.5984 0.3182 0.5460 224SOL HW2 685 1.547 0.706 2.188 -0.9339 0.3581 -0.2451 225SOL OW 686 1.145 0.174 0.285 0.6154 0.2228 0.3696 225SOL HW1 687 1.107 0.174 0.378 0.3767 1.5188 0.2782 225SOL HW2 688 1.070 0.169 0.219 0.6676 1.5359 0.2090 226SOL OW 689 1.376 0.246 2.138 0.3071 0.1338 -0.5827 226SOL HW1 690 1.380 0.151 2.167 0.1585 0.4368 0.4287 226SOL HW2 691 1.305 0.294 2.189 1.0898 1.0458 -0.3457 227SOL OW 692 1.246 0.520 1.710 0.0439 0.0383 -0.2158 227SOL HW1 693 1.221 0.581 1.634 2.8620 0.3626 -0.8915 227SOL HW2 694 1.183 0.536 1.787 -1.4267 1.2915 -1.6508 228SOL OW 695 1.736 1.938 0.298 -0.4404 -0.7782 0.0473 228SOL HW1 696 1.809 1.914 0.234 0.4823 1.7586 0.0892 228SOL HW2 697 1.777 1.970 0.384 -1.5800 1.3280 -0.1847 229SOL OW 698 0.870 0.943 2.026 0.1184 -0.2152 -0.4010 229SOL HW1 699 0.895 0.848 2.040 1.1300 -0.0916 -1.3351 229SOL HW2 700 0.780 0.948 1.983 -1.3223 -0.6722 2.4838 230SOL OW 701 1.123 0.824 1.764 0.6168 -0.1915 0.8576 230SOL HW1 702 1.076 0.801 1.849 -0.8233 1.9113 0.6616 230SOL HW2 703 1.062 0.805 1.687 1.0810 0.0099 0.4413 231SOL OW 704 1.400 0.970 2.432 -0.6087 0.0510 -0.1493 231SOL HW1 705 1.390 0.954 2.530 -0.0343 1.6236 0.1745 231SOL HW2 706 1.493 0.947 2.404 -0.4575 0.6157 -0.1183 232SOL OW 707 1.180 0.408 2.415 -0.1073 -0.2158 -0.3743 232SOL HW1 708 1.116 0.452 2.478 1.3802 2.3292 -0.5798 232SOL HW2 709 1.140 0.324 2.379 -2.0592 -0.2599 1.8649 233SOL OW 710 1.989 0.380 1.968 0.2730 -0.7478 0.4966 233SOL HW1 711 1.990 0.413 1.874 0.6258 -1.4588 0.2518 233SOL HW2 712 2.076 0.402 2.012 0.1340 -0.4748 0.6409 234SOL OW 713 1.882 1.088 2.197 0.2499 0.5941 0.3896 234SOL HW1 714 1.837 1.055 2.279 -0.5705 -0.2980 -0.4191 234SOL HW2 715 1.831 1.167 2.160 0.0806 0.4010 0.2069 235SOL OW 716 0.001 1.937 1.806 0.4859 -0.1335 0.6111 235SOL HW1 717 0.077 2.001 1.812 1.6327 -1.3585 -0.7813 235SOL HW2 718 0.023 1.863 1.742 -3.3281 1.4636 -2.6846 236SOL OW 719 2.034 0.060 0.067 -0.1102 0.7633 0.1632 236SOL HW1 720 2.022 -0.033 0.031 0.6318 1.1361 -1.0257 236SOL HW2 721 1.946 0.108 0.064 0.0083 0.8901 -1.4015 237SOL OW 722 1.124 1.839 1.594 -0.4215 0.5460 0.0184 237SOL HW1 723 1.040 1.890 1.612 -0.1907 1.1208 -0.5219 237SOL HW2 724 1.126 1.811 1.498 -0.1116 0.3183 0.0901 238SOL OW 725 1.286 0.714 2.069 -0.6044 -0.2005 0.3028 238SOL HW1 726 1.376 0.757 2.063 -0.2558 -0.8221 1.0347 238SOL HW2 727 1.222 0.777 2.113 -0.2704 -0.1460 0.7162 239SOL OW 728 1.940 1.629 1.964 -0.0021 -0.0224 0.0586 239SOL HW1 729 1.911 1.671 2.050 -1.1473 -1.0097 0.1683 239SOL HW2 730 1.984 1.541 1.984 -0.4823 -0.3607 -0.3820 240SOL OW 731 0.557 1.380 2.013 -0.2081 0.2029 -0.4125 240SOL HW1 732 0.646 1.346 2.043 -0.7305 -0.7899 0.0515 240SOL HW2 733 0.566 1.474 1.979 0.8714 0.3767 0.3469 241SOL OW 734 0.044 2.502 2.188 -0.4031 -0.3061 -0.0520 241SOL HW1 735 0.106 2.458 2.123 -1.6444 -0.8230 -0.9179 241SOL HW2 736 -0.004 2.431 2.240 0.5545 0.1106 1.3809 242SOL OW 737 0.131 0.200 0.304 -0.1638 0.1205 -0.1423 242SOL HW1 738 0.155 0.104 0.295 -1.0720 -0.0680 -0.5006 242SOL HW2 739 0.185 0.241 0.378 0.9363 -0.4208 -0.6427 243SOL OW 740 1.099 1.080 2.050 0.8621 -0.0675 -0.3977 243SOL HW1 741 1.106 1.106 1.953 1.4384 -1.1847 -0.6616 243SOL HW2 742 1.022 1.018 2.062 0.8306 0.0203 -0.1459 244SOL OW 743 0.903 0.644 2.097 -0.2587 -0.2387 -0.2971 244SOL HW1 744 0.821 0.592 2.120 -0.5369 -0.0366 -0.8245 244SOL HW2 745 0.955 0.663 2.180 -1.3030 0.5691 0.1831 245SOL OW 746 0.773 1.043 0.222 -0.1739 -0.1500 1.1038 245SOL HW1 747 0.828 1.116 0.179 0.8355 -0.7408 1.3786 245SOL HW2 748 0.783 0.959 0.170 2.5330 -1.3688 3.4896 246SOL OW 749 0.411 1.838 1.684 -0.4560 0.4008 0.5412 246SOL HW1 750 0.491 1.892 1.656 0.2413 -0.3469 1.0898 246SOL HW2 751 0.336 1.900 1.707 -0.3491 1.0843 -0.9038 247SOL OW 752 1.093 0.548 1.940 -0.3383 0.6599 0.0949 247SOL HW1 753 1.008 0.572 1.987 0.8938 1.0536 2.1541 247SOL HW2 754 1.168 0.605 1.976 1.5442 -2.4122 1.0948 248SOL OW 755 0.369 1.578 0.156 -0.0853 0.0939 -0.1407 248SOL HW1 756 0.324 1.655 0.112 -1.7156 1.6751 4.0771 248SOL HW2 757 0.455 1.558 0.110 -0.6138 3.1164 -2.5151 249SOL OW 758 1.911 2.093 2.392 0.6025 -0.4802 0.3858 249SOL HW1 759 1.851 2.171 2.412 1.3406 -0.2522 1.6909 249SOL HW2 760 1.913 2.078 2.293 0.2377 0.9871 0.1459 250SOL OW 761 0.522 1.041 0.315 -0.2238 0.3636 0.1764 250SOL HW1 762 0.491 0.946 0.313 -0.8589 0.5964 -1.8339 250SOL HW2 763 0.614 1.047 0.276 0.0416 0.4911 0.8207 251SOL OW 764 0.775 1.614 1.462 -0.0392 0.0064 0.7384 251SOL HW1 765 0.821 1.531 1.432 -0.4058 0.1202 -0.1290 251SOL HW2 766 0.807 1.638 1.554 0.2497 -0.9491 0.8869 252SOL OW 767 1.557 2.145 2.205 0.1626 -0.2456 0.1674 252SOL HW1 768 1.563 2.121 2.108 -0.7105 1.2374 -0.2585 252SOL HW2 769 1.466 2.181 2.225 0.5536 0.0811 1.3871 253SOL OW 770 0.053 1.237 1.614 -0.4904 -0.0842 0.2871 253SOL HW1 771 0.010 1.189 1.691 -1.3551 0.8576 0.4125 253SOL HW2 772 0.148 1.209 1.605 -1.1699 -2.3060 -0.0613 254SOL OW 773 0.800 2.004 2.065 -0.1133 0.0548 0.1006 254SOL HW1 774 0.900 1.995 2.062 -0.1340 -0.4790 0.8335 254SOL HW2 775 0.776 2.100 2.076 0.2627 0.4253 -2.2249 255SOL OW 776 0.320 1.531 1.116 0.6210 -0.4518 0.2193 255SOL HW1 777 0.268 1.613 1.091 0.4003 -0.2446 1.3432 255SOL HW2 778 0.256 1.457 1.140 0.8306 0.1292 2.6669 256SOL OW 779 0.432 2.350 1.308 0.4949 -1.1435 -0.3061 256SOL HW1 780 0.450 2.310 1.219 4.1743 0.0348 -0.1519 256SOL HW2 781 0.394 2.442 1.296 -0.1876 -1.4596 -0.6251 257SOL OW 782 1.569 2.130 0.205 -0.1767 -0.3009 0.3704 257SOL HW1 783 1.626 2.147 0.125 -0.3154 -0.1802 0.2956 257SOL HW2 784 1.608 2.055 0.258 -0.2437 -0.5798 0.0308 258SOL OW 785 1.284 2.119 0.414 -0.1206 -0.4621 0.0119 258SOL HW1 786 1.370 2.162 0.385 -1.0214 0.3395 -1.5490 258SOL HW2 787 1.282 2.111 0.513 1.2994 0.5221 0.1272 259SOL OW 788 0.860 2.374 1.705 0.1549 -0.3514 0.1793 259SOL HW1 789 0.857 2.369 1.805 0.3787 -0.4950 0.1786 259SOL HW2 790 0.945 2.333 1.672 0.5255 0.5693 -0.0086 260SOL OW 791 1.117 1.641 0.412 -0.2434 -0.5319 -0.2168 260SOL HW1 792 1.033 1.669 0.458 -0.7765 -2.2297 -0.1253 260SOL HW2 793 1.172 1.586 0.474 1.2369 1.0955 -0.0743 261SOL OW 794 1.456 2.253 1.707 0.5612 -0.1888 0.2258 261SOL HW1 795 1.416 2.162 1.706 -0.2954 0.1821 0.7491 261SOL HW2 796 1.513 2.265 1.625 -1.5082 -0.2317 -1.2243 262SOL OW 797 0.763 1.363 0.373 -0.2582 -0.0720 0.0983 262SOL HW1 798 0.833 1.330 0.436 0.4282 -0.2809 -0.7547 262SOL HW2 799 0.672 1.349 0.412 0.0679 -2.1663 0.1293 263SOL OW 800 0.222 2.383 1.999 -0.3363 -0.5116 0.0827 263SOL HW1 801 0.266 2.461 1.954 -1.3594 2.2178 3.7053 263SOL HW2 802 0.291 2.314 2.020 0.9139 0.3209 -1.2069 264SOL OW 803 1.156 0.693 0.628 -0.0935 -0.1220 0.0505 264SOL HW1 804 1.227 0.687 0.698 0.8225 -1.1045 -0.9604 264SOL HW2 805 1.197 0.685 0.538 -1.7343 -2.9957 -0.4798 265SOL OW 806 1.672 1.913 2.291 -0.4082 -0.4768 -0.6471 265SOL HW1 807 1.645 1.863 2.373 1.0269 -1.4932 -0.7763 265SOL HW2 808 1.644 2.009 2.299 0.0024 -0.5035 1.1377 266SOL OW 809 0.969 0.404 1.747 0.0392 0.4591 0.1643 266SOL HW1 810 1.010 0.438 1.832 -0.4346 0.6695 0.3085 266SOL HW2 811 0.888 0.458 1.725 -0.0453 0.1731 -0.2317 267SOL OW 812 0.914 2.071 0.693 0.3930 0.3743 0.1199 267SOL HW1 813 0.931 2.107 0.602 3.2380 -0.0467 0.4643 267SOL HW2 814 0.923 1.971 0.692 1.6650 0.4687 1.1040 268SOL OW 815 0.379 0.099 1.794 -0.0950 0.2946 -0.0010 268SOL HW1 816 0.460 0.072 1.846 -0.9120 0.9789 1.6766 268SOL HW2 817 0.400 0.180 1.739 0.0066 1.2608 1.4427 269SOL OW 818 1.511 1.786 0.029 0.1843 -0.2625 0.1466 269SOL HW1 819 1.541 1.738 0.112 -0.7854 1.0910 1.2956 269SOL HW2 820 1.454 1.864 0.055 2.3055 1.9407 -1.6245 270SOL OW 821 1.636 0.104 1.490 -0.5641 -0.2349 0.5679 270SOL HW1 822 1.555 0.133 1.439 0.1888 0.4839 -0.2253 270SOL HW2 823 1.650 0.006 1.478 0.0517 0.0682 -1.2522 271SOL OW 824 0.044 1.744 0.291 -0.0457 0.2260 -0.7158 271SOL HW1 825 0.109 1.687 0.340 0.4996 0.5293 -1.0856 271SOL HW2 826 0.093 1.812 0.236 -0.6822 0.8702 -0.4962 272SOL OW 827 1.124 2.389 0.607 0.2673 0.6223 0.2229 272SOL HW1 828 1.130 2.342 0.694 -0.2310 1.2202 0.5884 272SOL HW2 829 1.215 2.398 0.566 0.0994 -2.5616 -0.8787 273SOL OW 830 1.249 1.500 0.579 0.0715 0.3014 0.0328 273SOL HW1 831 1.253 1.514 0.678 1.4584 3.4764 -0.4371 273SOL HW2 832 1.342 1.497 0.542 -0.4928 3.1667 -1.6872 274SOL OW 833 1.028 0.132 1.749 0.5677 -0.1366 0.1025 274SOL HW1 834 0.996 0.225 1.735 -0.1725 -0.4097 -0.0396 274SOL HW2 835 0.951 0.069 1.742 0.9584 -0.7034 0.8051 275SOL OW 836 0.530 1.952 0.113 0.3625 0.6108 -0.1039 275SOL HW1 837 0.604 1.951 0.046 -0.0831 -1.3983 -0.5727 275SOL HW2 838 0.556 1.897 0.193 -0.9229 -0.7191 -0.5982 276SOL OW 839 0.782 0.007 1.407 -0.4321 -0.0377 0.3114 276SOL HW1 840 0.856 0.033 1.470 0.4430 0.5774 -0.9680 276SOL HW2 841 0.776 0.073 1.333 -1.7686 -0.5184 -0.0260 277SOL OW 842 1.992 2.083 1.450 0.4656 0.1726 0.4294 277SOL HW1 843 1.949 2.051 1.534 -0.0658 -1.6890 -0.5086 277SOL HW2 844 1.940 2.048 1.371 0.7873 2.1124 -0.6576 278SOL OW 845 0.765 0.047 0.811 -0.5302 -0.3928 0.8231 278SOL HW1 846 0.768 -0.052 0.800 -1.4340 -0.3378 0.0621 278SOL HW2 847 0.745 0.090 0.723 -3.5957 0.2993 1.8341 279SOL OW 848 0.108 2.030 0.954 -0.4477 -0.0052 0.7472 279SOL HW1 849 0.171 2.085 0.899 -1.8635 1.2979 0.4021 279SOL HW2 850 0.086 2.079 1.038 -1.7472 -0.0200 0.4263 280SOL OW 851 2.299 1.046 2.216 0.4435 0.1481 -0.3424 280SOL HW1 852 2.378 1.016 2.162 -0.9098 -3.0513 -0.6576 280SOL HW2 853 2.256 0.966 2.258 -0.8516 2.1974 2.2902 281SOL OW 854 0.278 1.647 0.410 -0.1462 0.6723 -0.8004 281SOL HW1 855 0.299 1.625 0.315 -0.0884 0.3121 -0.7043 281SOL HW2 856 0.348 1.606 0.470 0.5360 1.9677 -0.6950 282SOL OW 857 0.815 0.271 2.328 -0.1812 -0.0018 0.2274 282SOL HW1 858 0.794 0.338 2.399 -1.3511 -1.3679 1.2035 282SOL HW2 859 0.803 0.312 2.238 -0.5795 1.1743 0.8130 283SOL OW 860 0.246 1.583 0.715 0.0600 -0.2348 -0.1960 283SOL HW1 861 0.325 1.643 0.725 -0.6109 1.2033 -3.1852 283SOL HW2 862 0.180 1.603 0.788 -0.1345 2.6658 -1.1163 284SOL OW 863 0.985 1.992 1.153 -0.0937 0.4184 -0.4602 284SOL HW1 864 0.897 1.997 1.106 -1.6700 -2.1849 2.1660 284SOL HW2 865 1.052 1.945 1.094 -1.6162 -1.3907 -0.7718 285SOL OW 866 1.182 1.895 0.265 -0.3846 0.1857 -0.6051 285SOL HW1 867 1.159 1.828 0.335 -1.7636 1.4508 0.1739 285SOL HW2 868 1.224 1.975 0.307 0.8407 -0.0012 -1.4759 286SOL OW 869 0.371 2.193 0.128 -0.1114 -0.0424 -0.3687 286SOL HW1 870 0.360 2.164 0.223 -0.6487 0.8798 -0.1415 286SOL HW2 871 0.439 2.135 0.083 1.3133 0.5317 1.0191 287SOL OW 872 0.757 2.031 0.982 0.0817 -0.0100 0.6859 287SOL HW1 873 0.726 2.097 0.913 -0.1925 -0.4811 0.3552 287SOL HW2 874 0.684 1.966 1.000 0.0678 0.2570 1.6035 288SOL OW 875 1.091 2.250 0.832 0.2542 0.7582 0.0923 288SOL HW1 876 1.031 2.175 0.802 2.0556 -0.3328 -0.7944 288SOL HW2 877 1.060 2.283 0.921 -0.6764 -0.9022 0.4009 289SOL OW 878 0.328 2.430 0.577 -0.3200 -0.2694 0.0198 289SOL HW1 879 0.353 2.507 0.636 -1.9798 0.0949 0.2480 289SOL HW2 880 0.409 2.401 0.525 0.5944 0.8826 0.7765 290SOL OW 881 0.973 2.256 1.077 -0.1714 0.0772 -0.5441 290SOL HW1 882 0.875 2.274 1.091 -0.9520 -2.3208 -2.6860 290SOL HW2 883 0.997 2.168 1.118 0.3610 -0.8273 -2.7394 291SOL OW 884 0.522 1.623 1.862 0.0701 -0.3316 0.5934 291SOL HW1 885 0.480 1.708 1.830 -0.4709 -0.5355 0.7539 291SOL HW2 886 0.597 1.644 1.924 0.8569 0.0596 -0.4792 292SOL OW 887 1.471 1.781 0.478 -0.2913 0.0474 0.2775 292SOL HW1 888 1.488 1.838 0.397 -0.7505 -0.7463 -0.3897 292SOL HW2 889 1.532 1.809 0.552 0.5913 0.3648 -0.5535 293SOL OW 890 0.612 2.311 1.556 -0.3912 -0.2627 0.3548 293SOL HW1 891 0.603 2.345 1.462 -3.1507 -0.8402 0.3841 293SOL HW2 892 0.702 2.336 1.592 0.0982 1.3208 -1.8992 294SOL OW 893 0.716 2.243 0.809 -0.0832 0.8621 -0.1804 294SOL HW1 894 0.781 2.189 0.755 -0.2651 -2.1563 2.5366 294SOL HW2 895 0.623 2.225 0.777 -0.1514 -0.5369 0.7760 295SOL OW 896 0.288 1.306 0.136 0.4372 -0.0930 0.8802 295SOL HW1 897 0.349 1.252 0.079 -0.2425 0.0811 -0.0218 295SOL HW2 898 0.322 1.400 0.143 0.2549 0.0164 0.3386 296SOL OW 899 1.461 1.549 2.360 0.0644 -0.3958 0.4802 296SOL HW1 900 1.548 1.540 2.312 0.7877 0.4847 1.6150 296SOL HW2 901 1.458 1.636 2.410 -2.6195 0.8810 -1.8387 297SOL OW 902 1.939 1.892 0.129 -0.5708 -0.1936 -0.0441 297SOL HW1 903 1.931 1.939 0.041 -2.0077 1.2834 0.8532 297SOL HW2 904 2.007 1.819 0.122 2.1415 2.3870 -1.3026 298SOL OW 905 0.338 0.166 0.741 0.6833 -0.5701 0.5040 298SOL HW1 906 0.386 0.252 0.725 -0.3200 -0.2356 -0.6415 298SOL HW2 907 0.324 0.154 0.840 -1.2357 1.6732 0.5194 299SOL OW 908 0.317 2.266 2.321 0.2874 -0.3877 -0.2432 299SOL HW1 909 0.242 2.204 2.301 1.7722 -1.6489 -1.9503 299SOL HW2 910 0.358 2.242 2.409 0.2271 -1.1969 -0.4363 300SOL OW 911 1.325 2.410 1.442 -0.5746 -1.0643 -0.0467 300SOL HW1 912 1.315 2.472 1.519 -2.0978 2.3274 -2.9149 300SOL HW2 913 1.418 2.375 1.439 0.7169 2.2554 0.7119 301SOL OW 914 1.269 -0.006 0.869 0.2706 -0.1113 -0.2080 301SOL HW1 915 1.170 0.008 0.866 0.2677 -0.0921 -0.0540 301SOL HW2 916 1.315 0.083 0.866 0.3486 -0.2114 -2.6810 302SOL OW 917 1.653 1.687 0.238 0.1416 -0.1512 0.2297 302SOL HW1 918 1.714 1.609 0.225 0.8395 0.3800 0.3216 302SOL HW2 919 1.706 1.767 0.265 -0.3543 0.8709 -1.8148 303SOL OW 920 0.246 1.911 0.468 0.1234 0.4015 0.1569 303SOL HW1 921 0.155 1.921 0.508 0.9677 0.6437 2.0194 303SOL HW2 922 0.266 1.814 0.454 -0.5130 0.3569 -0.4985 304SOL OW 923 0.312 0.075 2.313 -0.1597 0.1709 -0.1440 304SOL HW1 924 0.213 0.073 2.303 -0.1462 0.6812 -0.3657 304SOL HW2 925 0.345 -0.018 2.330 -0.4252 -0.3738 -2.4843 305SOL OW 926 1.021 2.322 2.377 0.6664 -0.4911 -0.5536 305SOL HW1 927 0.997 2.236 2.421 1.9370 0.1984 1.5378 305SOL HW2 928 1.025 2.395 2.446 0.7982 0.9880 -2.1086 306SOL OW 929 1.606 1.802 0.695 0.6883 -0.1769 -0.0602 306SOL HW1 930 1.664 1.721 0.685 -0.6914 -1.1864 0.1111 306SOL HW2 931 1.565 1.803 0.786 1.5306 1.2677 0.3098 307SOL OW 932 1.876 1.515 0.224 -0.0639 -0.0260 -0.1396 307SOL HW1 933 1.896 1.425 0.262 1.3232 1.2600 2.2227 307SOL HW2 934 1.956 1.574 0.234 -0.4616 1.0626 -2.9855 308SOL OW 935 0.380 2.311 1.008 -0.2530 -0.9174 -0.2914 308SOL HW1 936 0.351 2.285 0.916 1.5177 -0.9179 -0.8531 308SOL HW2 937 0.348 2.242 1.073 -0.2201 -1.7080 -1.0939 309SOL OW 938 0.451 1.774 0.808 0.8110 -0.6452 -0.2272 309SOL HW1 939 0.396 1.756 0.890 0.2180 -1.6921 -0.8487 309SOL HW2 940 0.548 1.766 0.830 0.6580 -0.7029 0.4237 310SOL OW 941 1.530 1.798 1.731 -0.6852 0.1125 0.1833 310SOL HW1 942 1.523 1.712 1.781 -0.6456 0.2661 0.4530 310SOL HW2 943 1.570 1.781 1.640 -0.1576 -0.0696 0.4504 311SOL OW 944 0.965 2.322 1.964 -0.5007 -0.0901 0.1106 311SOL HW1 945 0.902 2.304 2.039 0.6801 -1.9317 0.6933 311SOL HW2 946 1.032 2.391 1.992 -1.4546 0.9031 -0.0539 312SOL OW 947 1.734 2.398 0.360 -0.1595 0.2103 0.5712 312SOL HW1 948 1.682 2.470 0.314 -1.0097 -1.2026 -0.7038 312SOL HW2 949 1.799 2.358 0.296 1.8218 1.2822 1.8763 313SOL OW 950 0.807 2.445 2.241 -0.1564 0.3099 0.1841 313SOL HW1 951 0.812 2.544 2.251 0.4414 0.2179 0.8550 313SOL HW2 952 0.884 2.403 2.288 0.7216 -0.3715 -1.8339 314SOL OW 953 0.955 1.715 0.955 -0.2927 -0.0203 -0.0649 314SOL HW1 954 0.957 1.752 0.862 -1.1705 -1.9667 -0.8514 314SOL HW2 955 1.028 1.758 1.008 0.2198 1.1058 -1.6372 315SOL OW 956 2.026 1.708 1.434 0.0110 -0.9267 0.4122 315SOL HW1 957 2.048 1.611 1.445 -0.5636 -0.8800 2.0435 315SOL HW2 958 1.991 1.744 1.521 -0.9475 0.4294 -0.5326 316SOL OW 959 2.198 2.211 1.781 0.1392 0.3014 0.1965 316SOL HW1 960 2.115 2.267 1.783 0.7186 1.1377 0.5217 316SOL HW2 961 2.273 2.260 1.824 1.0438 -0.0925 -0.9234 317SOL OW 962 2.457 2.064 0.045 -0.0935 0.6309 -0.2460 317SOL HW1 963 2.513 1.992 0.085 0.1001 1.0514 0.2498 317SOL HW2 964 2.365 2.059 0.082 0.1731 1.2326 0.5319 318SOL OW 965 0.718 2.323 1.079 0.5459 0.7062 0.6161 318SOL HW1 966 0.699 2.274 0.995 1.7574 0.4382 0.4917 318SOL HW2 967 0.635 2.370 1.111 -0.7720 -1.9507 1.1015 319SOL OW 968 1.357 -0.010 0.460 -0.1390 -0.1579 0.1144 319SOL HW1 969 1.383 -0.040 0.368 -1.5538 0.9287 -0.6492 319SOL HW2 970 1.401 0.077 0.480 -0.9873 0.3209 -0.1023 320SOL OW 971 0.951 1.588 1.220 0.0746 0.0908 -0.2747 320SOL HW1 972 0.991 1.548 1.137 -1.6563 1.0183 -1.5738 320SOL HW2 973 0.860 1.625 1.199 -0.9384 -0.8395 2.3389 321SOL OW 974 0.947 1.796 0.130 -0.2413 -0.3910 -0.1195 321SOL HW1 975 1.026 1.833 0.179 -1.9753 2.1133 0.8196 321SOL HW2 976 0.919 1.711 0.174 2.2366 -1.6084 -0.7969 322SOL OW 977 0.989 2.198 0.476 0.3455 0.3619 -0.2714 322SOL HW1 978 1.066 2.147 0.435 0.0448 -0.5317 0.2697 322SOL HW2 979 1.021 2.287 0.506 1.1253 0.0811 -0.2515 323SOL OW 980 0.984 1.811 0.694 0.6747 -0.3345 -0.2012 323SOL HW1 981 1.075 1.832 0.658 -0.9887 1.4355 -3.5228 323SOL HW2 982 0.939 1.745 0.634 -0.3517 -0.9766 1.2734 324SOL OW 983 1.978 2.403 1.816 -0.5410 0.2022 0.0377 324SOL HW1 984 1.934 2.459 1.746 0.0272 0.4625 -0.1073 324SOL HW2 985 2.022 2.462 1.884 0.9990 -0.0858 -0.7064 325SOL OW 986 0.212 1.875 0.093 0.3420 -0.4671 0.4626 325SOL HW1 987 0.212 1.810 0.017 0.9895 1.6842 -1.4125 325SOL HW2 988 0.301 1.919 0.099 -0.1625 0.4246 1.5632 326SOL OW 989 1.158 0.059 1.980 0.1156 0.3596 -0.3185 326SOL HW1 990 1.250 0.023 1.962 -0.4420 -0.7773 -0.9728 326SOL HW2 991 1.116 0.084 1.893 -0.4241 0.2923 -0.0751 327SOL OW 992 1.345 1.990 1.706 0.4566 0.8013 -0.6847 327SOL HW1 993 1.267 1.971 1.646 0.6149 -1.5907 -0.1516 327SOL HW2 994 1.402 1.909 1.713 1.7736 1.8442 0.7496 328SOL OW 995 0.873 1.964 1.760 0.0832 0.3037 0.1805 328SOL HW1 996 0.803 1.970 1.831 -0.1580 -1.2846 0.0975 328SOL HW2 997 0.835 1.995 1.673 -0.0693 0.8464 0.4377 329SOL OW 998 2.377 2.190 0.526 -0.2885 -0.1793 -0.0533 329SOL HW1 999 2.439 2.265 0.551 -0.0005 0.2174 -1.9169 329SOL HW2 1000 2.287 2.207 0.565 -0.5202 1.7018 -1.3523 330SOL OW 1001 0.551 1.410 1.688 0.0868 -0.2899 0.2656 330SOL HW1 1002 0.597 1.489 1.728 1.3397 -0.6456 -0.4768 330SOL HW2 1003 0.482 1.376 1.753 1.0687 0.0560 1.5089 331SOL OW 1004 0.988 2.037 2.414 0.5021 0.1383 -0.1807 331SOL HW1 1005 1.044 1.991 2.345 -1.7283 2.4264 -3.5963 331SOL HW2 1006 0.945 1.969 2.473 -0.0073 -2.0020 -2.9745 332SOL OW 1007 0.724 2.262 2.071 0.5959 0.0691 -0.2408 332SOL HW1 1008 0.640 2.275 2.018 1.1690 -0.0176 -1.1735 332SOL HW2 1009 0.734 2.338 2.135 -0.5492 -0.2718 0.3686 333SOL OW 1010 1.439 2.455 2.244 0.1628 -0.3982 0.1016 333SOL HW1 1011 1.372 2.381 2.236 -0.2618 -0.0339 0.2971 333SOL HW2 1012 1.511 2.441 2.176 -0.2906 -0.5989 -0.3433 334SOL OW 1013 1.415 2.351 0.219 -0.0722 0.1073 0.2292 334SOL HW1 1014 1.451 2.414 0.150 -1.6632 -0.5379 -1.2182 334SOL HW2 1015 1.469 2.267 0.218 0.0424 0.1817 -0.0879 335SOL OW 1016 1.294 2.104 1.952 0.2186 0.2298 -0.2964 335SOL HW1 1017 1.318 2.079 1.858 -0.2432 -1.8830 0.1237 335SOL HW2 1018 1.357 2.058 2.016 -0.0076 0.9656 0.4630 336SOL OW 1019 0.429 0.321 2.357 -0.0322 0.0866 -0.6709 336SOL HW1 1020 0.379 0.235 2.358 0.6369 -0.2954 1.2712 336SOL HW2 1021 0.421 0.365 2.447 -1.0642 2.4432 -1.9102 337SOL OW 1022 0.610 2.014 1.537 -0.1384 -0.7920 0.1955 337SOL HW1 1023 0.604 2.114 1.536 -0.7479 -0.8397 -1.4093 337SOL HW2 1024 0.700 1.986 1.504 -0.2060 -0.7987 0.0179 338SOL OW 1025 2.325 1.792 2.224 0.0882 0.6964 0.1254 338SOL HW1 1026 2.325 1.797 2.324 -0.3500 1.9083 0.0730 338SOL HW2 1027 2.288 1.704 2.195 -0.1745 0.5066 1.0266 339SOL OW 1028 0.876 0.110 0.171 0.2288 0.3332 0.4763 339SOL HW1 1029 0.849 0.017 0.196 -0.3968 0.6126 0.8464 339SOL HW2 1030 0.811 0.147 0.104 0.7110 0.3574 0.0118 340SOL OW 1031 2.333 2.344 2.368 0.1712 0.2136 -0.2041 340SOL HW1 1032 2.343 2.255 2.411 0.8521 -0.2747 -1.3804 340SOL HW2 1033 2.341 2.416 2.438 -0.0968 -0.6232 0.6890 341SOL OW 1034 2.471 0.208 0.068 -0.4668 0.1485 -0.6598 341SOL HW1 1035 2.530 0.200 0.148 -0.4968 0.6613 -0.5882 341SOL HW2 1036 2.403 0.134 0.070 -0.6955 0.3746 -0.0269 342SOL OW 1037 1.073 1.982 2.066 0.3169 -0.0715 0.5393 342SOL HW1 1038 1.122 1.939 2.142 2.3184 1.6563 0.2685 342SOL HW2 1039 1.138 2.032 2.008 -1.3819 -0.1535 -1.4920 343SOL OW 1040 0.871 2.291 0.226 -0.2222 -0.7186 0.4463 343SOL HW1 1041 0.960 2.329 0.202 0.2006 -0.0210 2.9895 343SOL HW2 1042 0.885 2.211 0.285 -1.2690 -0.6433 0.7925 344SOL OW 1043 1.071 2.162 1.751 -0.3130 0.2174 0.6990 344SOL HW1 1044 1.033 2.070 1.758 -1.2176 0.6194 1.1175 344SOL HW2 1045 1.049 2.214 1.834 1.1172 0.4702 0.9310 345SOL OW 1046 1.295 2.241 2.207 -0.2921 0.3886 0.3238 345SOL HW1 1047 1.226 2.211 2.273 0.0975 -1.7257 -0.2189 345SOL HW2 1048 1.252 2.258 2.118 -0.2966 0.1631 0.2823 346SOL OW 1049 1.814 0.189 2.384 0.6127 -0.4643 -0.1154 346SOL HW1 1050 1.873 0.269 2.396 2.7764 -1.6449 -2.5363 346SOL HW2 1051 1.745 0.208 2.314 0.4926 -0.3632 0.0300 347SOL OW 1052 1.901 0.006 1.181 -0.0377 0.1990 0.3416 347SOL HW1 1053 1.941 -0.014 1.091 -1.5917 -3.7864 0.4456 347SOL HW2 1054 1.805 0.030 1.169 0.2642 1.6007 0.7665 348SOL OW 1055 1.838 0.264 0.370 -0.0546 0.4702 -0.2398 348SOL HW1 1056 1.780 0.230 0.296 1.4985 -0.9724 -0.8288 348SOL HW2 1057 1.819 0.213 0.454 0.9143 -0.5669 -0.6374 349SOL OW 1058 0.558 0.988 0.737 -0.5022 -0.4767 0.7609 349SOL HW1 1059 0.552 0.984 0.837 -0.2241 -0.6086 0.7713 349SOL HW2 1060 0.474 0.952 0.698 -1.5838 1.7256 0.9882 350SOL OW 1061 0.022 1.484 0.546 -0.4916 0.5221 -0.5678 350SOL HW1 1062 0.110 1.501 0.591 -0.7025 -0.1147 0.1038 350SOL HW2 1063 0.036 1.427 0.466 -0.2353 0.8125 -0.7319 351SOL OW 1064 2.277 0.272 1.787 0.5312 -0.4627 0.1404 351SOL HW1 1065 2.274 0.196 1.852 -1.3914 0.1490 0.7687 351SOL HW2 1066 2.184 0.294 1.757 0.9065 2.6823 1.1928 352SOL OW 1067 1.355 1.991 0.074 0.5398 0.2248 0.3621 352SOL HW1 1068 1.422 2.044 0.125 0.9043 -0.3834 0.5159 352SOL HW2 1069 1.284 1.957 0.136 0.8502 -0.3111 0.4243 353SOL OW 1070 2.121 1.261 2.222 -0.1745 -0.4149 0.8054 353SOL HW1 1071 2.042 1.204 2.246 0.2475 -1.2004 0.3610 353SOL HW2 1072 2.199 1.202 2.203 -0.1764 0.2482 -1.3137 354SOL OW 1073 2.325 1.288 0.220 -0.0277 0.1941 0.6147 354SOL HW1 1074 2.289 1.326 0.134 1.0424 -0.5002 -0.1428 354SOL HW2 1075 2.311 1.189 0.221 0.6795 0.0956 0.8857 355SOL OW 1076 2.150 0.048 0.299 0.3228 -0.1232 0.5087 355SOL HW1 1077 2.110 0.067 0.210 1.2603 -0.9646 -0.0970 355SOL HW2 1078 2.077 0.038 0.367 -0.3119 2.7458 0.2929 356SOL OW 1079 1.604 0.807 1.769 -0.0644 0.0131 0.3030 356SOL HW1 1080 1.549 0.742 1.716 1.3328 -1.6933 0.9129 356SOL HW2 1081 1.587 0.900 1.737 -1.9565 -0.6720 -0.7041 357SOL OW 1082 2.158 0.773 1.564 0.2704 0.1498 -0.1483 357SOL HW1 1083 2.243 0.825 1.560 -0.2146 0.8596 -1.3518 357SOL HW2 1084 2.153 0.725 1.651 1.5631 0.6869 0.2336 358SOL OW 1085 1.401 0.253 1.428 -0.2580 -0.1313 -0.4160 358SOL HW1 1086 1.359 0.232 1.516 0.8454 0.9738 0.3877 358SOL HW2 1087 1.361 0.195 1.356 0.8538 -3.1180 1.3025 359SOL OW 1088 1.928 0.824 0.317 0.1731 0.2995 -0.1788 359SOL HW1 1089 1.956 0.736 0.280 -1.0142 0.0839 -0.5650 359SOL HW2 1090 1.855 0.810 0.384 0.2449 0.9569 0.0357 360SOL OW 1091 2.295 1.634 1.333 0.4287 0.3839 0.1485 360SOL HW1 1092 2.296 1.600 1.239 2.0094 -0.4518 0.4578 360SOL HW2 1093 2.214 1.600 1.381 -0.2522 0.6213 -0.8318 361SOL OW 1094 0.501 0.050 0.230 -0.3607 0.0898 -0.1581 361SOL HW1 1095 0.402 0.047 0.212 -0.5503 -1.4030 1.1302 361SOL HW2 1096 0.551 0.047 0.144 -1.4688 2.1237 -0.8841 362SOL OW 1097 2.101 1.950 0.745 -0.4182 -0.2914 0.3314 362SOL HW1 1098 2.194 1.976 0.771 -0.2337 -0.6590 0.0426 362SOL HW2 1099 2.036 2.015 0.784 -0.2284 -1.3804 2.5545 363SOL OW 1100 2.319 0.221 0.404 -0.1903 0.1861 -0.5579 363SOL HW1 1101 2.257 0.153 0.365 -0.4478 -0.1633 0.4508 363SOL HW2 1102 2.407 0.218 0.356 -0.6552 0.0782 -1.4101 364SOL OW 1103 2.130 1.464 1.444 0.0324 -0.3390 -0.1721 364SOL HW1 1104 2.137 1.368 1.417 -0.9432 -0.3395 -0.4430 364SOL HW2 1105 2.170 1.476 1.535 0.3037 -0.9735 -0.2039 365SOL OW 1106 2.168 0.508 1.199 0.2727 -0.2004 0.3924 365SOL HW1 1107 2.097 0.438 1.207 0.6328 -0.4959 1.0710 365SOL HW2 1108 2.250 0.478 1.248 0.0777 1.1308 1.5769 366SOL OW 1109 2.090 1.564 1.013 0.4177 -0.7587 0.0360 366SOL HW1 1110 2.100 1.600 0.920 -0.9913 -1.3189 -0.3353 366SOL HW2 1111 2.008 1.507 1.018 0.9770 -1.4589 1.3978 367SOL OW 1112 1.965 1.742 1.173 -0.4132 -0.1686 0.3674 367SOL HW1 1113 2.049 1.729 1.120 -0.2799 1.5311 0.1597 367SOL HW2 1114 1.984 1.726 1.270 0.3345 1.0331 0.4208 368SOL OW 1115 2.177 0.684 0.560 0.4315 -0.1155 0.4039 368SOL HW1 1116 2.171 0.596 0.514 -1.4253 0.0917 0.2260 368SOL HW2 1117 2.183 0.757 0.492 0.3228 0.0095 0.5275 369SOL OW 1118 2.186 2.136 0.010 0.0267 0.1960 -0.6067 369SOL HW1 1119 2.157 2.170 0.099 -0.0286 -2.8100 0.5651 369SOL HW2 1120 2.106 2.110 -0.044 0.1130 0.8454 -1.0482 370SOL OW 1121 0.113 2.236 1.185 -0.2936 0.5212 0.6852 370SOL HW1 1122 0.033 2.229 1.244 -2.0671 1.4138 -1.5416 370SOL HW2 1123 0.099 2.311 1.119 1.9201 0.0162 -0.3939 371SOL OW 1124 1.865 2.420 2.263 -0.2074 0.2007 -0.2933 371SOL HW1 1125 1.953 2.384 2.232 0.7422 -0.2356 2.7442 371SOL HW2 1126 1.877 2.515 2.294 -1.1449 0.6614 -1.3094 372SOL OW 1127 0.350 1.172 0.901 0.0625 0.9708 0.2582 372SOL HW1 1128 0.401 1.087 0.916 -0.6965 0.4244 -0.2791 372SOL HW2 1129 0.403 1.249 0.937 1.4427 0.4449 -0.6393 373SOL OW 1130 1.800 0.481 1.666 0.4179 -0.3942 0.3633 373SOL HW1 1131 1.765 0.566 1.706 0.4246 -0.0206 -0.4342 373SOL HW2 1132 1.731 0.410 1.673 0.7744 -0.6009 1.9472 374SOL OW 1133 2.071 0.637 0.930 0.1221 0.1866 -0.0653 374SOL HW1 1134 2.119 0.630 1.017 -1.8120 -0.4993 0.9623 374SOL HW2 1135 2.100 0.563 0.869 -0.2522 -0.7336 0.8689 375SOL OW 1136 2.249 1.583 2.090 -0.5083 0.3338 0.1416 375SOL HW1 1137 2.324 1.524 2.060 -0.6318 0.6809 -0.8636 375SOL HW2 1138 2.166 1.528 2.103 0.1221 -0.1860 2.0556 376SOL OW 1139 2.027 1.430 1.731 0.3200 -0.0384 -0.2472 376SOL HW1 1140 2.114 1.469 1.702 0.6490 -0.2389 0.4814 376SOL HW2 1141 2.021 1.431 1.830 -0.2012 -0.7002 -0.2680 377SOL OW 1142 0.290 0.355 0.471 0.6168 -0.5266 0.0097 377SOL HW1 1143 0.361 0.360 0.543 -0.4466 -0.8743 1.0877 377SOL HW2 1144 0.245 0.444 0.464 1.6018 -0.1166 -1.1274 378SOL OW 1145 2.115 0.416 0.746 -0.5798 -0.4277 -0.0387 378SOL HW1 1146 2.036 0.449 0.693 -2.1410 0.3338 2.6835 378SOL HW2 1147 2.194 0.406 0.686 -2.4624 -0.1200 -2.6069 379SOL OW 1148 0.088 1.220 0.915 0.3364 0.2799 0.1203 379SOL HW1 1149 0.179 1.217 0.873 1.3407 0.3226 2.2403 379SOL HW2 1150 0.096 1.255 1.009 -2.0788 1.8527 -0.2267 380SOL OW 1151 2.225 0.529 2.080 0.0577 -0.6475 -0.3409 380SOL HW1 1152 2.237 0.454 2.144 -0.3891 -1.3213 -1.0486 380SOL HW2 1153 2.308 0.586 2.080 -0.7401 0.5434 2.3484 381SOL OW 1154 2.293 0.033 1.647 -0.2322 0.5817 0.1066 381SOL HW1 1155 2.291 0.127 1.682 1.8630 0.9447 -0.6931 381SOL HW2 1156 2.381 -0.009 1.670 -1.6212 -1.5965 1.4970 382SOL OW 1157 2.465 0.613 1.612 0.4063 -0.1556 -0.6664 382SOL HW1 1158 2.459 0.591 1.710 -1.6980 1.9814 -0.2854 382SOL HW2 1159 2.455 0.712 1.600 -1.5121 -0.6357 -3.2013 383SOL OW 1160 2.321 1.044 1.257 0.3448 0.0973 0.2842 383SOL HW1 1161 2.416 1.018 1.236 -0.0825 0.0749 -1.6615 383SOL HW2 1162 2.292 1.115 1.194 -0.9866 0.0365 0.8249 384SOL OW 1163 1.572 1.606 0.923 0.1738 0.0875 -0.1555 384SOL HW1 1164 1.620 1.570 1.003 -1.5535 -0.8624 0.4761 384SOL HW2 1165 1.626 1.588 0.841 1.7080 0.5882 0.7356 385SOL OW 1166 1.666 2.246 2.445 -0.2904 0.1483 0.6452 385SOL HW1 1167 1.707 2.334 2.470 -0.9775 0.6151 0.1292 385SOL HW2 1168 1.609 2.257 2.364 -0.6049 -0.7153 0.7429 386SOL OW 1169 2.187 0.985 1.930 -0.2399 -0.5212 -0.0923 386SOL HW1 1170 2.199 1.021 2.023 -1.7452 -0.4518 0.0873 386SOL HW2 1171 2.165 0.888 1.935 2.0289 -1.0560 -0.4919 387SOL OW 1172 2.360 0.327 0.643 0.2375 0.2173 0.1785 387SOL HW1 1173 2.344 0.297 0.549 0.5341 -0.3513 0.3123 387SOL HW2 1174 2.442 0.384 0.646 0.8769 -0.7080 0.2904 388SOL OW 1175 2.225 1.220 1.076 0.5035 0.1209 0.2341 388SOL HW1 1176 2.128 1.214 1.101 0.8960 0.4363 1.8561 388SOL HW2 1177 2.234 1.211 0.977 -1.2693 0.9990 -0.0212 389SOL OW 1178 0.010 0.643 0.236 0.1243 -0.0100 0.1228 389SOL HW1 1179 0.036 0.719 0.176 -2.1087 0.2304 -0.5700 389SOL HW2 1180 -0.027 0.568 0.182 1.2262 -1.1363 0.9159 390SOL OW 1181 1.476 1.507 0.439 0.2506 -0.0608 -0.5035 390SOL HW1 1182 1.486 1.607 0.443 0.6189 -0.1369 0.8162 390SOL HW2 1183 1.430 1.481 0.355 0.4787 1.2076 -1.0244 391SOL OW 1184 1.831 1.990 1.252 0.5891 0.3729 -0.0417 391SOL HW1 1185 1.867 1.902 1.221 0.3481 0.1223 0.3726 391SOL HW2 1186 1.735 1.979 1.279 0.5810 0.7451 0.0884 392SOL OW 1187 2.468 1.587 0.898 0.2165 0.1495 0.0057 392SOL HW1 1188 2.422 1.545 0.976 0.1302 1.3673 0.6251 392SOL HW2 1189 2.417 1.568 0.815 -1.4110 1.4315 0.6781 393SOL OW 1190 1.867 1.380 0.999 -0.2806 0.5326 -0.2080 393SOL HW1 1191 1.814 1.440 1.059 -1.3320 0.9570 -1.5349 393SOL HW2 1192 1.809 1.351 0.923 1.1418 0.2863 -1.1994 394SOL OW 1193 2.018 0.299 1.687 -0.0601 -0.6307 0.1869 394SOL HW1 1194 1.998 0.203 1.667 -0.0384 -0.6609 0.3068 394SOL HW2 1195 1.936 0.354 1.669 -0.1988 -0.7286 0.5104 395SOL OW 1196 2.490 2.420 1.000 0.3180 0.7825 0.1612 395SOL HW1 1197 2.481 2.502 0.944 -0.0768 0.4320 -0.2985 395SOL HW2 1198 2.408 2.364 0.989 -0.2027 1.2016 1.8856 396SOL OW 1199 2.311 1.505 1.655 0.1798 -0.2062 -0.0887 396SOL HW1 1200 2.341 1.600 1.648 1.0004 -0.4976 -0.5832 396SOL HW2 1201 2.359 1.460 1.731 1.8744 -0.9987 -1.6170 397SOL OW 1202 0.064 0.331 1.168 0.1921 0.3437 -0.0246 397SOL HW1 1203 -0.020 0.300 1.213 0.3197 0.2665 0.1614 397SOL HW2 1204 0.119 0.251 1.141 0.8740 0.4211 1.1182 398SOL OW 1205 0.730 0.488 0.801 0.0792 0.3684 0.4724 398SOL HW1 1206 0.719 0.397 0.839 -0.0458 0.2822 0.2289 398SOL HW2 1207 0.823 0.499 0.766 0.2588 0.5191 0.9950 399SOL OW 1208 1.600 1.097 1.938 -0.1800 -0.3264 0.3774 399SOL HW1 1209 1.595 1.009 1.986 -1.9529 -0.3932 0.0923 399SOL HW2 1210 1.508 1.129 1.918 0.4690 1.3771 0.0510 400SOL OW 1211 2.334 1.492 1.113 -0.2012 -0.0510 -0.0053 400SOL HW1 1212 2.244 1.510 1.072 0.4859 -0.5906 -1.7865 400SOL HW2 1213 2.348 1.393 1.118 0.1469 0.0277 0.6351 401SOL OW 1214 1.747 1.467 1.860 -0.1564 -0.2856 -0.3440 401SOL HW1 1215 1.828 1.520 1.886 -0.3231 -0.6118 0.8726 401SOL HW2 1216 1.775 1.387 1.808 0.1986 0.3340 -1.1079 402SOL OW 1217 1.994 1.982 0.490 -0.0565 0.6986 -0.4478 402SOL HW1 1218 2.018 1.953 0.583 -0.7119 -0.9055 -0.7727 402SOL HW2 1219 1.909 2.035 0.492 -0.4258 0.0963 -0.2229 403SOL OW 1220 2.337 0.732 0.765 -0.1254 0.1577 -0.4268 403SOL HW1 1221 2.299 0.791 0.836 0.2923 -0.1522 0.0606 403SOL HW2 1222 2.270 0.722 0.691 -0.3815 0.8489 -0.2922 404SOL OW 1223 0.429 0.726 1.387 0.2268 -0.3812 0.1271 404SOL HW1 1224 0.375 0.646 1.363 0.4212 -0.4393 -0.1144 404SOL HW2 1225 0.382 0.809 1.357 -0.2530 -0.3705 0.8898 405SOL OW 1226 2.275 1.202 1.512 0.2336 -0.2289 -0.1414 405SOL HW1 1227 2.283 1.126 1.447 -1.8768 -1.0352 0.5045 405SOL HW2 1228 2.366 1.225 1.548 1.2999 -0.3469 -2.7034 406SOL OW 1229 2.000 1.335 0.637 -0.2842 -0.5205 0.0343 406SOL HW1 1230 1.984 1.272 0.713 -3.2520 1.4322 1.0889 406SOL HW2 1231 2.086 1.384 0.652 -0.1431 -1.1725 1.4132 407SOL OW 1232 1.905 1.166 0.089 0.3238 -0.2062 -0.7300 407SOL HW1 1233 2.003 1.144 0.090 0.7253 1.4982 -1.9089 407SOL HW2 1234 1.892 1.258 0.053 -1.7037 -0.3054 -0.2657 408SOL OW 1235 1.895 0.573 2.206 -0.5817 -0.3840 -0.1698 408SOL HW1 1236 1.900 0.530 2.116 1.9410 -0.0187 -0.2065 408SOL HW2 1237 1.881 0.672 2.195 -1.5547 -0.5155 -0.1402 409SOL OW 1238 1.436 0.106 2.503 0.2217 -0.1654 -0.2871 409SOL HW1 1239 1.435 0.051 2.419 0.1957 -2.2581 1.0619 409SOL HW2 1240 1.428 0.203 2.479 0.8445 -0.6935 -2.7347 410SOL OW 1241 2.420 0.900 1.609 0.1149 0.2779 -0.0215 410SOL HW1 1242 2.482 0.897 1.531 -0.3338 -0.6076 -0.3562 410SOL HW2 1243 2.444 0.976 1.669 -0.3581 1.7844 -1.7130 411SOL OW 1244 0.073 0.538 2.109 -0.0021 0.0808 -0.1278 411SOL HW1 1245 0.068 0.459 2.172 1.0686 -0.6840 -0.9990 411SOL HW2 1246 0.077 0.505 2.015 -1.2263 1.2298 -0.5951 412SOL OW 1247 0.096 2.298 1.526 -0.0657 -0.1225 0.3674 412SOL HW1 1248 0.178 2.242 1.514 -0.2350 -0.1359 -0.7527 412SOL HW2 1249 0.058 2.321 1.436 -1.2064 -0.0005 0.8745 413SOL OW 1250 0.096 0.546 1.004 -0.1729 -0.1494 0.1824 413SOL HW1 1251 0.065 0.466 1.056 0.7590 -0.6514 -0.0176 413SOL HW2 1252 0.085 0.528 0.906 1.4254 -0.6207 0.0834 414SOL OW 1253 0.165 1.521 1.867 0.4404 -0.8085 -0.2275 414SOL HW1 1254 0.154 1.537 1.769 0.7202 1.4634 0.0849 414SOL HW2 1255 0.217 1.597 1.907 -0.9448 -0.9761 1.9405 415SOL OW 1256 2.007 0.289 1.247 0.1841 0.4967 -0.0188 415SOL HW1 1257 1.974 0.236 1.169 -2.2662 0.5544 0.9651 415SOL HW2 1258 2.036 0.226 1.320 0.1311 0.4859 -0.0067 416SOL OW 1259 1.967 0.462 2.429 0.0699 0.4770 0.0343 416SOL HW1 1260 2.039 0.393 2.421 1.4796 1.6898 2.1391 416SOL HW2 1261 1.962 0.514 2.344 1.9793 0.6533 0.0124 417SOL OW 1262 2.167 1.012 0.672 -0.3014 0.2770 -0.1788 417SOL HW1 1263 2.261 0.999 0.703 -0.8235 -1.5031 0.6629 417SOL HW2 1264 2.156 0.972 0.581 -0.7610 -1.2786 0.5581 418SOL OW 1265 2.502 1.454 1.381 0.0329 0.7889 -0.1512 418SOL HW1 1266 2.427 1.513 1.353 1.6756 3.2849 0.6390 418SOL HW2 1267 2.472 1.395 1.456 -0.9232 2.2697 0.6370 419SOL OW 1268 2.047 0.214 0.941 0.5312 -0.8322 0.8547 419SOL HW1 1269 2.080 0.274 0.869 -0.0949 -0.9795 0.4457 419SOL HW2 1270 2.102 0.130 0.941 1.0877 -0.4720 1.1115 420SOL OW 1271 0.103 0.863 1.384 -0.0659 0.3396 -0.5100 420SOL HW1 1272 0.113 0.799 1.308 1.1685 0.1931 -0.2339 420SOL HW2 1273 0.187 0.918 1.392 0.2500 -0.4318 1.4615 421SOL OW 1274 0.089 1.300 0.359 0.0560 -0.5627 -0.0184 421SOL HW1 1275 -0.002 1.301 0.316 0.0880 2.2912 -0.1052 421SOL HW2 1276 0.159 1.312 0.289 0.2293 1.6878 0.4948 422SOL OW 1277 2.431 0.988 0.696 0.5741 -0.2010 -0.3269 422SOL HW1 1278 2.500 1.010 0.627 -0.2499 -1.3280 -1.5142 422SOL HW2 1279 2.469 0.923 0.762 0.5302 -1.0631 -1.1582 423SOL OW 1280 2.088 1.857 2.091 0.0091 -0.3557 -0.3943 423SOL HW1 1281 2.096 1.867 1.992 -0.8955 -1.4358 -0.5784 423SOL HW2 1282 2.173 1.819 2.128 -0.1507 -1.2467 -0.9332 424SOL OW 1283 2.265 0.845 1.026 0.6981 -0.1314 -0.4218 424SOL HW1 1284 2.227 0.814 1.113 0.2246 0.0859 -0.5474 424SOL HW2 1285 2.229 0.936 1.004 1.7648 0.3273 -0.2537 425SOL OW 1286 2.428 1.397 2.006 0.1907 0.2966 0.3319 425SOL HW1 1287 2.451 1.355 2.094 -0.0720 -0.1240 0.2036 425SOL HW2 1288 2.511 1.433 1.964 0.8249 -2.2483 -0.6778 426SOL OW 1289 2.131 0.872 2.316 -0.1969 -0.0615 -0.7262 426SOL HW1 1290 2.061 0.825 2.261 1.1210 -1.5672 -1.1249 426SOL HW2 1291 2.169 0.808 2.383 -1.2712 1.5666 1.4634 427SOL OW 1292 0.132 0.824 0.059 -0.1479 -0.8070 0.2626 427SOL HW1 1293 0.136 0.841 -0.039 1.0117 -2.1086 0.0647 427SOL HW2 1294 0.148 0.910 0.109 3.1598 -0.8068 -0.6980 428SOL OW 1295 2.199 1.935 1.826 -0.1941 -0.2706 0.5941 428SOL HW1 1296 2.298 1.941 1.834 -0.4225 -1.2112 4.4270 428SOL HW2 1297 2.160 2.027 1.831 0.3915 0.0243 -0.0699 429SOL OW 1298 1.693 1.315 2.117 -0.5679 0.0768 0.3366 429SOL HW1 1299 1.600 1.276 2.120 -0.0005 -1.3945 -0.8893 429SOL HW2 1300 1.714 1.342 2.023 1.0822 -1.6408 0.2022 430SOL OW 1301 2.118 2.354 2.169 -0.0153 -0.2914 0.6566 430SOL HW1 1302 2.103 2.266 2.124 0.0195 0.1092 -0.1569 430SOL HW2 1303 2.190 2.345 2.238 1.2031 -0.5055 -0.6323 431SOL OW 1304 0.088 2.126 2.275 -0.5856 0.2642 0.0815 431SOL HW1 1305 0.082 2.042 2.221 -0.3472 -0.0715 0.5660 431SOL HW2 1306 0.030 2.118 2.356 -1.0114 0.7987 -0.1726 432SOL OW 1307 2.144 0.732 1.916 0.2694 -0.2776 -0.0174 432SOL HW1 1308 2.160 0.660 1.983 1.2975 0.9608 1.1029 432SOL HW2 1309 2.057 0.716 1.869 0.0601 -1.7434 0.8619 433SOL OW 1310 0.270 2.177 0.786 -0.1130 -0.0014 -0.1345 433SOL HW1 1311 0.228 2.250 0.731 -0.5829 -0.5751 -0.5379 433SOL HW2 1312 0.349 2.140 0.737 0.4553 0.6137 0.3176 434SOL OW 1313 0.620 0.875 1.539 0.8572 -0.5462 -0.2585 434SOL HW1 1314 0.699 0.817 1.559 0.1466 -2.1708 -2.0196 434SOL HW2 1315 0.550 0.820 1.493 -1.8582 0.5599 2.5055 435SOL OW 1316 2.195 0.697 0.023 -0.5784 -0.2445 0.3740 435SOL HW1 1317 2.128 0.673 0.093 -0.4783 -2.0083 -0.1020 435SOL HW2 1318 2.273 0.635 0.029 -0.8121 -0.7643 -1.6255 436SOL OW 1319 2.169 2.219 0.270 -0.3676 0.3552 0.0468 436SOL HW1 1320 2.189 2.132 0.315 -2.0695 -0.4787 -0.7848 436SOL HW2 1321 2.185 2.294 0.334 1.5864 -0.5269 0.6131 437SOL OW 1322 2.144 2.271 0.641 -0.0486 -0.4048 -0.2326 437SOL HW1 1323 2.093 2.328 0.577 -0.3028 0.3462 0.6279 437SOL HW2 1324 2.084 2.242 0.715 0.4630 -0.5412 0.1324 438SOL OW 1325 0.123 0.020 1.706 0.1107 0.2737 -0.0079 438SOL HW1 1326 0.119 -0.053 1.638 0.0629 -0.6334 0.9534 438SOL HW2 1327 0.218 0.035 1.733 -0.2076 -2.1718 2.6793 439SOL OW 1328 1.937 2.104 2.123 -0.1326 0.2322 -0.1292 439SOL HW1 1329 1.915 2.143 2.034 -1.3180 -0.1483 -0.0157 439SOL HW2 1330 1.985 2.017 2.111 2.1439 1.5001 -0.3843 440SOL OW 1331 0.114 0.196 1.479 -0.3507 0.4331 -0.6294 440SOL HW1 1332 0.128 0.282 1.527 2.1590 0.9013 -2.1241 440SOL HW2 1333 0.114 0.120 1.544 -3.3393 1.6197 0.7727 441SOL OW 1334 0.053 1.295 2.236 -0.1082 -0.5348 0.0424 441SOL HW1 1335 0.044 1.204 2.194 -1.2677 -0.8595 1.0066 441SOL HW2 1336 0.132 1.295 2.298 2.1784 0.2093 -2.8091 442SOL OW 1337 2.162 1.073 0.031 -0.4067 0.5364 -0.4887 442SOL HW1 1338 2.226 1.034 0.098 -1.0486 -0.2840 -0.3461 442SOL HW2 1339 2.133 1.002 -0.033 -0.1531 1.2166 -1.3681 443SOL OW 1340 2.416 1.103 1.810 0.4325 0.2871 0.1521 443SOL HW1 1341 2.485 1.064 1.871 1.2617 1.4646 -0.0176 443SOL HW2 1342 2.327 1.102 1.854 0.9065 0.5004 1.1163 444SOL OW 1343 1.698 1.537 2.256 0.3235 -0.7436 0.0901 444SOL HW1 1344 1.716 1.468 2.185 1.9147 0.2418 -0.4950 444SOL HW2 1345 1.756 1.617 2.239 -3.1381 1.6756 -0.5322 445SOL OW 1346 1.759 2.097 0.562 0.1030 -0.1721 0.0720 445SOL HW1 1347 1.705 2.057 0.637 0.8340 -2.0618 -0.4032 445SOL HW2 1348 1.719 2.184 0.535 -1.8733 -0.8745 0.7032 446SOL OW 1349 1.886 0.826 2.115 0.3977 -0.1907 -0.0720 446SOL HW1 1350 1.881 0.919 2.151 -4.5331 0.4683 -2.1076 446SOL HW2 1351 1.927 0.828 2.023 1.0118 -0.1273 0.2036 447SOL OW 1352 2.224 0.258 2.171 -0.1555 -0.4693 -0.8040 447SOL HW1 1353 2.189 0.195 2.101 -0.5908 -0.6931 -0.3824 447SOL HW2 1354 2.323 0.244 2.181 0.1116 0.3406 -2.1710 448SOL OW 1355 1.894 0.779 1.823 -0.7720 0.4001 0.6652 448SOL HW1 1356 1.795 0.781 1.835 -0.8888 0.1948 -0.2196 448SOL HW2 1357 1.919 0.835 1.744 -0.2468 -0.1315 0.4516 449SOL OW 1358 0.031 2.242 0.259 -0.1660 0.5484 -0.1767 449SOL HW1 1359 0.021 2.166 0.196 0.4118 -1.0786 1.6515 449SOL HW2 1360 -0.012 2.219 0.346 1.7351 1.4977 1.0483 450SOL OW 1361 1.456 1.858 2.095 -0.2303 0.4725 0.6161 450SOL HW1 1362 1.473 1.883 1.999 -1.9057 -1.5581 -0.2294 450SOL HW2 1363 1.539 1.819 2.135 -0.5007 -1.7910 -1.0119 451SOL OW 1364 1.836 0.487 1.348 0.0434 -0.2300 -0.2792 451SOL HW1 1365 1.912 0.425 1.328 0.4821 -0.0145 0.6752 451SOL HW2 1366 1.840 0.514 1.444 -1.8811 -1.0836 0.0536 452SOL OW 1367 2.218 0.036 1.961 0.2723 -0.0478 -0.0255 452SOL HW1 1368 2.169 -0.012 2.034 0.6709 -0.5865 -0.1135 452SOL HW2 1369 2.302 -0.014 1.939 2.0046 2.0707 1.6887 453SOL OW 1370 2.333 0.432 0.085 -0.2089 -0.0669 0.5374 453SOL HW1 1371 2.386 0.349 0.100 0.0539 -0.0320 -0.1462 453SOL HW2 1372 2.243 0.409 0.049 0.0944 -0.0297 -0.2586 454SOL OW 1373 1.900 0.926 1.565 -0.6943 -0.2451 0.4122 454SOL HW1 1374 1.963 0.991 1.607 -0.7608 0.0199 0.0966 454SOL HW2 1375 1.951 0.848 1.529 -0.5903 -0.2418 0.5522 455SOL OW 1376 0.148 0.822 0.827 -0.1340 0.3622 0.3718 455SOL HW1 1377 0.229 0.835 0.884 0.0757 1.8342 -0.2564 455SOL HW2 1378 0.112 0.730 0.842 0.8894 0.1481 1.6265 456SOL OW 1379 0.079 1.039 2.108 -0.2956 0.2773 -0.3305 456SOL HW1 1380 0.081 0.961 2.170 -0.0646 -0.3845 -1.1711 456SOL HW2 1381 0.165 1.043 2.057 -0.3036 1.0867 -0.2861 457SOL OW 1382 2.161 0.276 2.434 0.9041 0.1557 0.1216 457SOL HW1 1383 2.190 0.263 2.339 2.2078 -0.7725 0.6471 457SOL HW2 1384 2.129 0.190 2.472 -0.0291 0.6199 0.3862 458SOL OW 1385 0.365 1.822 2.134 -0.2750 0.7429 -0.2475 458SOL HW1 1386 0.391 1.765 2.212 -0.0754 0.2751 -0.6490 458SOL HW2 1387 0.266 1.837 2.135 -0.6677 -1.6646 -1.5087 459SOL OW 1388 1.977 0.948 1.159 0.4203 -0.9365 1.0126 459SOL HW1 1389 2.016 0.869 1.208 0.0644 -0.5187 1.9627 459SOL HW2 1390 2.000 1.032 1.207 0.0653 -0.5209 0.4616 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0.9152 489SOL HW2 1480 2.412 2.351 0.184 -2.0814 -0.2732 -0.7389 490SOL OW 1481 1.854 2.307 1.406 -0.4866 -0.1044 -0.1018 490SOL HW1 1482 1.880 2.354 1.321 -1.0483 -1.2603 -0.9289 490SOL HW2 1483 1.924 2.238 1.428 -0.6406 -0.2093 0.0579 491SOL OW 1484 0.557 2.328 1.829 -0.2933 -0.1969 -0.1137 491SOL HW1 1485 0.488 2.270 1.873 -0.9463 -1.1368 -2.3413 491SOL HW2 1486 0.550 2.318 1.730 2.8241 -0.0143 -0.3490 492SOL OW 1487 0.053 2.386 0.610 -0.7958 -0.2809 0.5076 492SOL HW1 1488 0.027 2.425 0.698 -1.3996 -1.0347 0.6636 492SOL HW2 1489 0.144 2.419 0.585 -0.5801 -0.1454 1.4616 493SOL OW 1490 1.771 2.200 1.073 0.3400 -0.1111 0.0901 493SOL HW1 1491 1.719 2.280 1.103 0.4926 0.3090 -0.7570 493SOL HW2 1492 1.784 2.138 1.151 1.2903 1.2617 1.0426 494SOL OW 1493 1.658 2.452 2.051 -0.0026 0.5941 0.1879 494SOL HW1 1494 1.718 2.377 2.079 -0.1698 0.3886 0.0033 494SOL HW2 1495 1.712 2.523 2.005 0.0932 0.3853 -0.0248 495SOL OW 1496 1.867 1.749 2.191 -0.2906 -0.8671 0.2651 495SOL HW1 1497 1.962 1.778 2.181 -0.9890 1.5960 0.6452 495SOL HW2 1498 1.810 1.829 2.208 -2.3124 -2.4474 0.9136 496SOL OW 1499 0.515 1.974 1.948 0.2443 0.1771 -0.0584 496SOL HW1 1500 0.450 1.914 1.996 -0.4166 1.8475 1.1573 496SOL HW2 1501 0.607 1.935 1.954 -0.5244 -1.8754 -1.2224 497SOL OW 1502 1.887 1.420 2.452 -0.2713 -0.3493 0.0434 497SOL HW1 1503 1.878 1.465 2.541 0.5269 0.6359 -0.3667 497SOL HW2 1504 1.816 1.455 2.389 0.0796 0.0222 -0.1473 498SOL OW 1505 2.367 1.997 0.804 0.3099 -0.0684 -0.4102 498SOL HW1 1506 2.443 1.989 0.869 0.3357 -0.6781 -0.5177 498SOL HW2 1507 2.396 1.966 0.714 -0.0696 -0.3104 -0.4498 499SOL OW 1508 1.817 1.991 1.653 0.3519 -0.3283 -0.9418 499SOL HW1 1509 1.722 1.965 1.634 0.4823 -0.0322 -2.0247 499SOL HW2 1510 1.864 1.915 1.697 -0.8245 0.0839 1.0774 500SOL OW 1511 2.103 2.383 1.030 1.0390 0.0925 0.2549 500SOL HW1 1512 2.114 2.421 1.122 -2.1572 -0.0181 0.7007 500SOL HW2 1513 2.190 2.345 0.999 2.5301 1.5297 2.5979 501SOL OW 1514 0.246 2.042 1.744 0.4353 -0.0005 -0.1605 501SOL HW1 1515 0.319 2.089 1.793 0.4261 0.2928 -0.4246 501SOL HW2 1516 0.227 2.090 1.658 0.2538 -0.3424 -0.3142 2.46933 2.46933 2.46933 regressiontests-2026.2/complex/nbnxn-free-energy-vv/grompp.mdp000066400000000000000000000252651510733302300245160ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: mark (1302) ; On host: amd2 ; At date: Fri Feb 21 00:54:40 2014 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md-vv ; Start time and timestep in ps tinit = 0.0 dt = 0.0005 nsteps = 20 ; For exact run continuation or redoing part of a run init_step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 4 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld_seed = 975196 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 10 emstep = 0.01 ; Max number of iterations in relax-shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 200 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 20 nstvout = 20 nstfout = 20 ; Output frequency for energies to log file and energy file nstlog = 4 nstcalcenergy = 4 nstenergy = 4 ; Output frequency and precision for .xtc file nstxout-compressed = 0 compressed-x-precision = 200 ; This selects the subset of atoms for the compressed ; trajectory file. You can select multiple groups. By ; default, all atoms will be written. compressed-x-grps = ; Selection of energy groups energygrps = ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups) cutoff-scheme = Verlet ; nblist update frequency nstlist = 10 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-tolerance = 0.005 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 0.9 ; long-range cut-off for switched potentials rlistlong = -1 nstcalclr = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulomb_type = pme coulomb-modifier = Potential-shift-Verlet rcoulomb_switch = 0 rcoulomb = 0.9 ; Relative dielectric constant for the medium and the reaction field epsilon_r = 1.0 epsilon_rf = 1 ; Method for doing Van der Waals vdw_type = Cut-off vdw-modifier = Potential-shift-Verlet ; cut-off lengths rvdw_switch = 0 rvdw = 0.9 ; Apply long range dispersion corrections for Energy and Pressure dispcorr = enerpres ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Separate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 20 fourier_ny = 20 fourier_nz = 20 ; EWALD/PME/PPPM parameters pme_order = 4 ewald_rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald_geometry = 3d epsilon_surface = 0 optimize_fft = no ; IMPLICIT SOLVENT ALGORITHM implicit_solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb_algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 1 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 2 ; Dielectric coefficient of the implicit solvent gb-epsilon-solvent = 80 ; Salt concentration in M for Generalized Born models gb_saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa-surface-tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling tcoupl = v-rescale nsttcouple = 10 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc-grps = system ; Time constant (ps) and reference temperature (K) tau_t = 0.5 ref_t = 298 ; pressure coupling Pcoupl = Berendsen Pcoupltype = Isotropic nstpcouple = 10 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 1.0 compressibility = 4.6e-5 ref_p = 1 ; Scaling of reference coordinates, No, All or COM refcoord-scaling = No ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = ; Number of time points to use for specifying annealing in each group annealing-npoints = ; List of times at the annealing points for each group annealing-time = ; Temp. at each annealing point, for each group. annealing-temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen_vel = no gen_temp = 298 gen_seed = 171533 ; OPTIONS FOR BONDS constraints = none ; Type of constraint algorithm constraint-algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = no ; Relative tolerance of shake shake-tol = 1e-04 ; Highest order in the expansion of the constraint coupling matrix lincs-order = 4 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 1 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp-excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype = wall-density = wall-ewald-zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant-force pull = no ; ENFORCED ROTATION ; Enforced rotation: No or Yes rotation = no ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Conservative ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre-fc = 200 disre-tau = 0 ; Output frequency for pair distances to energy file nstdisreout = 20 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 20 ; Free energy variables free-energy = yes couple-moltype = couple-lambda0 = vdw-q couple-lambda1 = vdw-q couple-intramol = no init_lambda = 0 init-lambda-state = -1 delta-lambda = 0.05 nstdhdl = 100 fep-lambdas = mass-lambdas = coul-lambdas = vdw-lambdas = bonded-lambdas = restraint-lambdas = temperature-lambdas = calc-lambda-neighbors = 1 init-lambda-weights = dhdl-print-energy = no sc_alpha = 0.6 sc_power = 1 sc-r-power = 6 sc_sigma = 0.28 sc-coul = no separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; simulated tempering variables simulated-tempering = no simulated-tempering-scaling = geometric sim-temp-low = 300 sim-temp-high = 300 ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = E-xt = E-y = E-yt = E-z = E-zt = ; Ion/water position swapping for computational electrophysiology setups ; Swap positions along direction: no, X, Y, Z swapcoords = no ; AdResS parameters adress = no ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 regressiontests-2026.2/complex/nbnxn-free-energy-vv/reference_d.edr000066400000000000000000000067341510733302300254450ustar00rootroot00000000000000&+G96BondkJ/molG96AnglekJ/mol Improper Dih.kJ/molLJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPres. DCbarPressurebar dVremain/dlkJ/molBox-XnmBox-YnmBox-ZnmVolumenm^3Densitykg/m^3pVkJ/molEnthalpykJ/molVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-System_ R?@bM+`@*r5d@+ =?@]) |@&pJ ڥ70t@eS-ês&)5W@ڷ=."=."@r<4OKqqo"XIl@0H@@0H@@0H@@.*Ru@~+k?<&|Z@w*V@VoVzb}:@VBK@B{s8J4zb}Ks8J3@R]&-TZt*Y@)!Zt*^@,SNT+ @K@)9@K]@{YJQ@ǫo@r<4OK?_ R?`bM?@bM+`@(ь`@!}\o@y]@p&81fT@fb?Ȑ1>@+|3@jf@x<@r YTBqׇuM~@P|IT@L:@o@L:@o@L:@o@.=6k,@z:?Y\@0^@9@J> Zpt@Jޫ@wU hoE6k Z?#oE6 X@hDT+R @P:l01@h&jl00_`@{,@h&js@{,@sx'CS@J# @r YTB?_ R?pbM?@bM+`@)I¡?@"&@O`ɭ@zp>+u@g^WʎT>(@eI;W{7.%R@qQ$qZf7\x`y䚋@`5qHF@L:@o@L:@o@L:@o@.=6k,@z:?Y\;t|ѣ@㗐@L֌p~G?@L֌4@S8j)?~GJ8jW@iwUUQnI&E@DvnI|g漣s@v^$g@D|@v^$@qQpF1@M%u3>@qQ$?_ R?xtj~ ?@bM+`@4g@*P @Fe@0>o& ) i5@g9`B־<%@#tq90C)~m8Y3@J`m8Ypk@uTkK@JA@uTkd.@gE5@h^>@qcǩn?_ R?bM?@bM+`@;y1@0)csi@׺rD@аd3%osмW+#^$@h\ZoָÊD@Bd P0w !+/&Ar{@q}uYq_Tڌ[Ei@i8}G@y@y@y@.Sۧ@ET}?^0=T'~@`N@URxDj\@UO@Q6eݰmf%jxDkJmf}@y븱Ncs~:`b@nMs~8n'@|{Zd@n}@|{[U@7ۺ!@G @q}uY?_ R?zG{?@bM+`@50=@0`@*j@$Bwo+{t.8ę @hbEu"ֺ dc@gx%cJ2T@rX,q7:E)ݗ[m@l{֪g@y@y@y@.Sۧ@ET}?^%_@ 2.9770e-04 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.058 nm, rlist 0.958 nm inner list: updated every 37 steps, buffer 0.001 nm, rlist 0.901 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.142 nm, rlist 1.042 nm inner list: updated every 37 steps, buffer 0.038 nm, rlist 0.938 nm Using full Lennard-Jones parameter combination matrix There are 16 atoms and 13 charges for free energy perturbation Removing pbc first time Linking all bonded interactions to atoms ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Using the modular simulator. Initial vector of lambda components:[ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ] There are: 1516 Atoms Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest Started mdrun on rank 0 Tue Nov 23 15:06:33 2021 Atom distribution over 1 domains: av 1516 stddev 0 min 1516 max 1516 Constraining the starting coordinates (step 0) RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 291.763 K Step Time 0 0.00000 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 1.34228e+01 1.35643e+01 5.09137e+00 4.52798e+03 -2.60670e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78688e+04 1.75573e+02 -2.33938e+04 3.69336e+03 -1.97004e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.97004e+04 2.91763e+02 -2.87945e+02 -2.78977e+02 -9.92076e+01 Step Time 4 0.00200 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 1.24219e+01 8.76915e+00 4.48981e+00 4.52910e+03 -2.58413e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78456e+04 1.81481e+02 -2.33677e+04 3.65408e+03 -1.97137e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.96996e+04 2.88660e+02 -2.85471e+02 -3.48581e+02 6.73201e+01 Step Time 8 0.00400 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 1.26441e+01 9.43975e+00 4.71026e+00 4.53681e+03 -2.56140e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78227e+04 1.86957e+02 -2.33283e+04 3.63490e+03 -1.96934e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.96793e+04 2.87145e+02 -2.82960e+02 -3.90030e+02 1.29670e+02 Step Time 12 0.00600 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 2.06077e+01 1.34023e+01 5.20535e+00 4.55019e+03 -2.53892e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78160e+04 1.91503e+02 -2.32889e+04 3.60173e+03 -1.96872e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.96491e+04 2.84524e+02 -2.80504e+02 -4.87419e+02 1.70303e+02 Step Time 16 0.00800 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 2.76503e+01 1.61617e+01 5.71067e+00 4.56069e+03 -2.51619e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78206e+04 1.94904e+02 -2.32671e+04 3.61720e+03 -1.96499e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.96117e+04 2.85746e+02 -2.77992e+02 -5.74096e+02 2.01765e+02 Writing checkpoint, step 20 at Tue Nov 23 15:06:34 2021 Step Time 20 0.01000 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 2.15743e+01 1.66280e+01 6.16602e+00 4.57078e+03 -2.49346e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78352e+04 1.97231e+02 -2.32722e+04 3.66520e+03 -1.96070e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.95688e+04 2.89539e+02 -2.75481e+02 -5.39699e+02 2.27864e+02 Energy conservation over simulation part #1 of length 0.01 ns, time 0 to 0.01 ns Conserved energy drift: 8.68e+00 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 6 frames Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 1.80535e+01 1.29942e+01 5.22891e+00 4.54593e+03 -2.55013e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78348e+04 1.87941e+02 -2.33197e+04 3.64441e+03 -1.96753e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.96515e+04 2.87896e+02 -2.81725e+02 -4.36467e+02 1.16286e+02 Box-X Box-Y Box-Z 2.46925e+00 2.46925e+00 2.46925e+00 Total Virial (kJ/mol) 1.59464e+03 6.59345e+01 -4.35946e+02 6.59345e+01 1.52910e+03 -2.45028e+02 -4.35946e+02 -2.45028e+02 1.11425e+03 Pressure (bar) -8.87258e+02 -2.61826e+02 9.80976e+02 -2.61826e+02 -6.01094e+02 4.45381e+02 9.80976e+02 4.45381e+02 1.78951e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- NB Free energy kernel 35.616672 35.617 5.7 Pair Search distance check 0.387218 3.485 0.6 NxN QSTab Elec. + LJ [F] 4.088640 167.634 26.9 NxN QSTab Elec. + LJ [V&F] 1.635456 96.492 15.5 NxN QSTab Elec. [F] 4.007280 136.248 21.9 NxN QSTab Elec. [V&F] 1.602912 65.719 10.6 Calc Weights 0.095508 3.438 0.6 Spread Q Bspline 4.075008 8.150 1.3 Gather F Bspline 4.075008 24.450 3.9 3D-FFT 8.712984 69.704 11.2 Solve PME 0.016800 1.075 0.2 Reset In Box 0.001516 0.005 0.0 CG-CoM 0.003032 0.009 0.0 Bonds 0.000357 0.021 0.0 Angles 0.000567 0.095 0.0 Impropers 0.000420 0.087 0.0 Virial 0.014049 0.253 0.0 Stop-CM 0.010612 0.106 0.0 P-Coupling 0.004548 0.027 0.0 Calc-Ekin 0.031836 0.860 0.1 Constraint-V 0.031500 0.283 0.0 Constraint-Vir 0.013500 0.324 0.1 Settle 0.022000 8.140 1.3 ----------------------------------------------------------------------------- Total 622.223 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.005 0.012 0.5 Neighbor search 1 1 1 0.028 0.072 2.9 Force 1 1 21 0.718 1.861 75.6 PME mesh 1 1 21 0.118 0.305 12.4 NB X/F buffer ops. 1 1 41 0.001 0.003 0.1 Write traj. 1 1 3 0.005 0.014 0.6 Update 1 1 42 0.002 0.004 0.2 Constraints 1 1 44 0.011 0.029 1.2 Rest 0.062 0.162 6.6 ----------------------------------------------------------------------------- Total 0.950 2.462 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 42 0.025 0.065 2.7 PME gather 1 1 42 0.040 0.103 4.2 PME 3D-FFT 1 1 84 0.030 0.077 3.1 PME solve Elec 1 1 42 0.023 0.059 2.4 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.949 0.950 99.9 (ns/day) (hour/ns) Performance: 0.955 25.127 Finished mdrun on rank 0 Tue Nov 23 15:06:34 2021 regressiontests-2026.2/complex/nbnxn-free-energy-vv/reference_d.tpr000066400000000000000000002402741510733302300254770ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release@5@0H@@0H@@0H@??aOOMOAOEOWNNTNLNRNZNECCH0CH1CH2CH3CH4CH2rCR1HCHDUMSCU1+CU2+FEZN2+MG2+CA2+PARFCLBRCMetOMetNA+CL-CChlCLChlHChlSDmsoCDmsoODmsoCCl4CLCl4FTFECTFECHTFEOTFECUreaOUreaNUreaSIMNH3MWProteinTRPCBCGCD1HD1CD2NE1HE1CE2CE3HE3CZ2HZ2CZ3HZ3HH2SOLHW1HW2CU1CUZNMGCANAtryptophane in waterSystem Protein-HC-alphaBackbone MainChain MainChain+Cb MainChain+H SideChain SideChain-H Prot-Masses non-ProteinWater non-WaterrestR?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% @@(??f">9+?snDKD> 8?MyΣ>M @9?s>|d-?t">ay?snDKD> 8?c,(̕>Ե^J}??=+xz>W\ ?c~>cOĨx?dF\x>@{E?MyΣ>M @9?=+xz>W\ ?0 (>P> ɷ?=¼0P>$OL?~?>ؐ[>3A?s>|d-?c~>cOĨx?=¼0P>$OL?~?cq3>nlE;1?dYʍ> +;?t">ay?dF\x>@{E?>ؐ[>3A?dYʍ> +;?ep#w>v?@ABCDEFGH      9 31234233523 4 3 4 3 4 3 4l66787879:8787: 9 ; : ;  ; : ; ; : ; :  ; ; d<======== = == = =  = = =  =  =  =  &5AIXemz              I@/[W> @/[W> ? ěT? ? ěT? ? ěT? ? ěT? 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DJ,B*x\s5@G<-^2@tep` ES^ u~7,@ϱ;p(TLH{L˲u@u#@HJ@d2~h26JvOՀh4Q@M@>!O=C&@tu5@r啅c'G@rj~47@n +z@Gh@ NXoin+,'`b@0qW$yyX=uDViMh@fyeM @v ԋ@_5Z@Y+Y7u† g388zߙ|p@2zbZQ@x8t;bB+`e\@6R@0F@yω5n; /7UHA@. uƫH@Q l{@7@oCN,&@sr@z@ì@r_a|@pPQ:OT/tmz@@*1C4@i=vӔaLFYa @BeQ0@{, G@O[OA @tE>y@uɼ*=@|a X@~js~3sv@uHmd}9?5@ejs{pB;=bo~"ozue^܅@yw|=@wj̔ @7Rx@罿>@b`{P&@k&@kSV@ܨ>{P()-vbvkVils[HX@=@>1R`zRy@wQf @w7ւKfZ@I t6+4s?O19+K} @S@c:4^MV-@yı)@]FGPb;h)D{gr@qAm<@facU?@ :SsLQ* m4`@ EH@|a0Bx@) a:@x$}@mKw(odzR%@df@ Ytij@`pHx3\@LT2l@ND) @sw vF}q@p#?((p@TXґGPT LP@x,OZq@{54v@!@bFvډj O4xB,KFkb@@IT,q@q)MJ@p}_8%$@y3@ dž8Ylregressiontests-2026.2/complex/nbnxn-free-energy-vv/reference_d.warn000066400000000000000000000032631510733302300256340ustar00rootroot00000000000000WARNING 1 [file /Users/hess/regressiontests/complex/nbnxn-free-energy-vv/grompp.mdp, line 327]: You are using soft-core interactions while the Van der Waals interactions are not decoupled (note that the sc-coul option is only active when using lambda states). Although this will not lead to errors, you will need much more sampling than without soft-core interactions. Consider using sc-alpha=0. WARNING 2 [file /Users/hess/regressiontests/complex/nbnxn-free-energy-vv/grompp.mdp]: The Berendsen barostat does not generate any strictly correct ensemble, and should not be used for new production simulations (in our opinion). We recommend using the C-rescale barostat instead. WARNING 3 [file topol.top, line 48]: Some parameters for bonded interaction involving perturbed atoms are specified explicitly in state A, but not B - copying A to B WARNING 4 [file topol.top, line 145]: The GROMOS force fields have been parametrized with a physically incorrect multiple-time-stepping scheme for a twin-range cut-off. When used with a single-range cut-off (or a correct Trotter multiple-time-stepping scheme), physical properties, such as the density, might differ from the intended values. Since there are researchers actively working on validating GROMOS with modern integrators we have not yet removed the GROMOS force fields, but you should be aware of these issues and check if molecules in your system are affected before proceeding. Further information is available at https://gitlab.com/gromacs/gromacs/-/issues/2884, and a longer explanation of our decision to remove physically incorrect algorithms can be found at https://doi.org/10.26434/chemrxiv.11474583.v1 . regressiontests-2026.2/complex/nbnxn-free-energy-vv/reference_s.edr000066400000000000000000000046741510733302300254650ustar00rootroot00000000000000&+G96BondkJ/molG96AnglekJ/mol Improper Dih.kJ/molLJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPres. DCbarPressurebar dVremain/dlkJ/molBox-XnmBox-YnmBox-ZnmVolumenm^3Densitykg/m^3pVkJ/molEnthalpykJ/molVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-SystemЕR?@bM+AV/AY%@tEÂUٺC/ƶ'EfվƙoƙoCÏÌj@ @ @ ApTD{?h ƙDݖ@=Ҽ@ӊDPÙØ2Dz0ġ׋|Dc˲ADDcDPNCGE&_C?ЕR?`bM?@bM+AFA O9@EÁ4ًC5{[ƶEdaPƚƙCTÎBîzBb@@@ApYD{?h ƚDPBS2BImHDh||DQ ĚteD)9_ECC?ЕR?bM?@bM+A1ALe@E{YCBƵƚEbƙ7ƙ7C}Ê pCIñ@N@N@NApED|4?h/ƙgDhBoBeDnznxD QÝ@DcÞēj 2.9770e-04 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.058 nm, rlist 0.958 nm inner list: updated every 37 steps, buffer 0.001 nm, rlist 0.901 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.142 nm, rlist 1.042 nm inner list: updated every 37 steps, buffer 0.038 nm, rlist 0.938 nm Using full Lennard-Jones parameter combination matrix There are 16 atoms and 13 charges for free energy perturbation Removing pbc first time Linking all bonded interactions to atoms ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Using the modular simulator. Initial vector of lambda components:[ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ] There are: 1516 Atoms Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest Started mdrun on rank 0 Tue Nov 23 15:49:49 2021 Atom distribution over 1 domains: av 1516 stddev 0 min 1516 max 1516 Constraining the starting coordinates (step 0) RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 291.763 K Step Time 0 0.00000 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 1.34229e+01 1.35642e+01 5.09136e+00 4.52798e+03 -2.60670e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78690e+04 1.75573e+02 -2.33941e+04 3.69336e+03 -1.97007e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.97007e+04 2.91763e+02 -2.87945e+02 -2.80122e+02 -9.92086e+01 Step Time 4 0.00200 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 1.24218e+01 8.76934e+00 4.48985e+00 4.52911e+03 -2.58413e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78459e+04 1.81482e+02 -2.33680e+04 3.65408e+03 -1.97139e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.96999e+04 2.88660e+02 -2.85471e+02 -3.48961e+02 6.73191e+01 Step Time 8 0.00400 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 1.26438e+01 9.43992e+00 4.71031e+00 4.53681e+03 -2.56140e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78229e+04 1.86957e+02 -2.33285e+04 3.63490e+03 -1.96936e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.96796e+04 2.87145e+02 -2.82960e+02 -3.88736e+02 1.29669e+02 Step Time 12 0.00600 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 2.06064e+01 1.34026e+01 5.20543e+00 4.55020e+03 -2.53892e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78162e+04 1.91502e+02 -2.32892e+04 3.60173e+03 -1.96875e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.96493e+04 2.84524e+02 -2.80504e+02 -4.87845e+02 1.70303e+02 Step Time 16 0.00800 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 2.76490e+01 1.61623e+01 5.71054e+00 4.56070e+03 -2.51619e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78208e+04 1.94902e+02 -2.32673e+04 3.61719e+03 -1.96501e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.96119e+04 2.85746e+02 -2.77992e+02 -5.74991e+02 2.01764e+02 Writing checkpoint, step 20 at Tue Nov 23 15:49:49 2021 Step Time 20 0.01000 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 2.15748e+01 1.66282e+01 6.16583e+00 4.57079e+03 -2.49346e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78354e+04 1.97229e+02 -2.32724e+04 3.66520e+03 -1.96072e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.95690e+04 2.89538e+02 -2.75481e+02 -5.41563e+02 2.27864e+02 Energy conservation over simulation part #1 of length 0.01 ns, time 0 to 0.01 ns Conserved energy drift: 8.69e+00 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 6 frames Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 1.80531e+01 1.29944e+01 5.22889e+00 4.54593e+03 -2.55013e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78351e+04 1.87941e+02 -2.33199e+04 3.64441e+03 -1.96755e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.96517e+04 2.87896e+02 -2.81725e+02 -4.37036e+02 1.16285e+02 Box-X Box-Y Box-Z 2.46925e+00 2.46925e+00 2.46925e+00 Total Virial (kJ/mol) 1.59412e+03 6.70303e+01 -4.35680e+02 6.48435e+01 1.53023e+03 -2.45116e+02 -4.35880e+02 -2.44085e+02 1.11441e+03 Pressure (bar) -8.86122e+02 -2.64244e+02 9.80392e+02 -2.59421e+02 -6.03573e+02 4.45575e+02 9.80834e+02 4.43300e+02 1.78586e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- NB Free energy kernel 35.616672 35.617 5.7 Pair Search distance check 0.387218 3.485 0.6 NxN QSTab Elec. + LJ [F] 4.088640 167.634 26.9 NxN QSTab Elec. + LJ [V&F] 1.635456 96.492 15.5 NxN QSTab Elec. [F] 4.007280 136.248 21.9 NxN QSTab Elec. [V&F] 1.602912 65.719 10.6 Calc Weights 0.095508 3.438 0.6 Spread Q Bspline 4.075008 8.150 1.3 Gather F Bspline 4.075008 24.450 3.9 3D-FFT 8.712984 69.704 11.2 Solve PME 0.016800 1.075 0.2 Reset In Box 0.001516 0.005 0.0 CG-CoM 0.003032 0.009 0.0 Bonds 0.000357 0.021 0.0 Angles 0.000567 0.095 0.0 Impropers 0.000420 0.087 0.0 Virial 0.014049 0.253 0.0 Stop-CM 0.010612 0.106 0.0 P-Coupling 0.004548 0.027 0.0 Calc-Ekin 0.031836 0.860 0.1 Constraint-V 0.031500 0.283 0.0 Constraint-Vir 0.013500 0.324 0.1 Settle 0.022000 8.140 1.3 ----------------------------------------------------------------------------- Total 622.223 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.004 0.011 0.5 Neighbor search 1 1 1 0.022 0.057 2.4 Force 1 1 21 0.683 1.771 75.6 PME mesh 1 1 21 0.115 0.299 12.8 NB X/F buffer ops. 1 1 41 0.001 0.003 0.1 Write traj. 1 1 3 0.004 0.011 0.5 Update 1 1 42 0.002 0.004 0.2 Constraints 1 1 44 0.011 0.028 1.2 Rest 0.061 0.159 6.8 ----------------------------------------------------------------------------- Total 0.904 2.343 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 42 0.025 0.064 2.7 PME gather 1 1 42 0.038 0.099 4.2 PME 3D-FFT 1 1 84 0.029 0.074 3.2 PME solve Elec 1 1 42 0.023 0.061 2.6 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.903 0.904 99.9 (ns/day) (hour/ns) Performance: 1.004 23.913 Finished mdrun on rank 0 Tue Nov 23 15:49:50 2021 regressiontests-2026.2/complex/nbnxn-free-energy-vv/reference_s.tpr000066400000000000000000001264201510733302300255120ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release@ @ @ ??aOOMOAOEOWNNTNLNRNZNECCH0CH1CH2CH3CH4CH2rCR1HCHDUMSCU1+CU2+FEZN2+MG2+CA2+PARFCLBRCMetOMetNA+CL-CChlCLChlHChlSDmsoCDmsoODmsoCCl4CLCl4FTFECTFECHTFEOTFECUreaOUreaNUreaSIMNH3MWProteinTRPCBCGCD1HD1CD2NE1HE1CE2CE3HE3CZ2HZ2CZ3HZ3HH2SOLHW1HW2CU1CUZNMGCANAtryptophane in waterSystem Protein-HC-alphaBackbone MainChain MainChain+Cb MainChain+H SideChain SideChain-H Prot-Masses non-ProteinWater non-WaterrestR?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% @@(?<67߆`;p7@o:lx95*o;7;_A7 ;p7@o;e)69[4;6c;"56r:lx95*o9[48294I$9ć4VY;7;6c94I$;,6csg;%~6Hx;_A7 ;"56r9ć4VY;%~6Hx;+60<;J3`<;J3`+L%D>D D CCC'lPC'lPC'lP=>'88Ap\Ap\A@-W =A@-A@-\)A@-?%>\)?%A@-A@-A`qA`q?%>R?%A@-A@-A@-\)A@-?%>\)?%A@-\)A@-?%>\)?%A@-\)A@-?%>\)?%A@-\)A@-?%>\)?%:;<=>?@ABCDEFGH      9 31234233523 4 3 4 3 4 3 4l66787879:8787: 9 ; : ;  ; : ; ; : ; :  ; ; d<======== = == = =  = = =  =  =  =  &5AIXemz              IAXPAXP?%>P?%>P?%>P?%>PJKI >  S8TUVWXYZ[\]^I_`?-??I?E??G?R?-?j?P??l?\)??+? 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ARÉNBRĻuD?sBv DEN/ CUDpÍ3Ѫ .DNC=~tB׍ˈQpeÔn;CD^D| 1%_yCHHYB;CCTLDrsC鐥e0DCCCӢA"0DĐ CÙ xD~uyDDBzTĞ֡CC(DP7ͰB$.D:gD?AJ^;DCɺ"D %rJQ B`+#IDLA¸J:1DD'Cf5ĔB *DSC$fռcö.DR0C]RVD1DD,Czñ!4˕čzmClĽDF 3CD5B*]Dgĝ2>ĢtBjC\CxBD$D$DFID?2DF}9C]ÝfC~DHNhB(u&C YeBb[B)DNJCF+ÍüôD ¼QD~WDB/8QmB'^BtCND(D8D, Ƣ_nzVNz,D/DD  `ZhD/1lCV`CɴzãF>"AD? Cku37C9Vn4P'DDC`ÖX[AᆐC+ 0À@Č^.CeCwC&=DQD+tEDn`lr cHt@NAl%2C3qCVoDjlBrî)y>A֒ÙwDYD}CoSqJ"ApD%BVID2Ģ=v DDol ADpßC`CDĥ CD;hxøq-mC'DPZV*ZÂ@8Br#C~[ZCďg&BǮrCbpCfDgDöyTt]LDNCLLCkO?nCX8D@]1regressiontests-2026.2/complex/nbnxn-free-energy-vv/reference_s.warn000066400000000000000000000032631510733302300256530ustar00rootroot00000000000000WARNING 1 [file /Users/hess/regressiontests/complex/nbnxn-free-energy-vv/grompp.mdp, line 327]: You are using soft-core interactions while the Van der Waals interactions are not decoupled (note that the sc-coul option is only active when using lambda states). Although this will not lead to errors, you will need much more sampling than without soft-core interactions. Consider using sc-alpha=0. WARNING 2 [file /Users/hess/regressiontests/complex/nbnxn-free-energy-vv/grompp.mdp]: The Berendsen barostat does not generate any strictly correct ensemble, and should not be used for new production simulations (in our opinion). We recommend using the C-rescale barostat instead. WARNING 3 [file topol.top, line 48]: Some parameters for bonded interaction involving perturbed atoms are specified explicitly in state A, but not B - copying A to B WARNING 4 [file topol.top, line 145]: The GROMOS force fields have been parametrized with a physically incorrect multiple-time-stepping scheme for a twin-range cut-off. When used with a single-range cut-off (or a correct Trotter multiple-time-stepping scheme), physical properties, such as the density, might differ from the intended values. Since there are researchers actively working on validating GROMOS with modern integrators we have not yet removed the GROMOS force fields, but you should be aware of these issues and check if molecules in your system are affected before proceeding. Further information is available at https://gitlab.com/gromacs/gromacs/-/issues/2884, and a longer explanation of our decision to remove physically incorrect algorithms can be found at https://doi.org/10.26434/chemrxiv.11474583.v1 . regressiontests-2026.2/complex/nbnxn-free-energy-vv/topol.top000066400000000000000000000124111510733302300243560ustar00rootroot00000000000000; ; File 'res.top' was generated ; By user: hessb (2102) ; On host: pckr59 ; At date: Wed Sep 14 17:33:28 2005 ; ; This is your topology file ; tryptophane in water ; ; Include forcefield parameters #include "gromos53a6.ff/forcefield.itp" [ bondtypes ] DUM DUM 2 0.0 0.0 [ dihedraltypes ] CH3 C 2 gi_1 DUM DUM 2 0.0 0.0 [ moleculetype ] ; Name nrexcl Protein 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB massB 1 CH3 1 TRP CB 1 0 15.035 DUM 0 15.035 2 C 1 TRP CG 2 -0.21 12.011 DUM 0 12.011 3 C 1 TRP CD1 2 -0.14 12.011 DUM 0 12.011 4 HC 1 TRP HD1 2 0.14 1.008 DUM 0 1.008 5 C 1 TRP CD2 2 0 12.011 DUM 0 12.011 6 NR 1 TRP NE1 2 -0.1 14.0067 DUM 0 14.0067 7 H 1 TRP HE1 2 0.31 1.008 DUM 0 1.008 8 C 1 TRP CE2 2 0 12.011 DUM 0 12.011 9 C 1 TRP CE3 3 -0.14 12.011 DUM 0 12.011 10 HC 1 TRP HE3 3 0.14 1.008 DUM 0 1.008 11 C 1 TRP CZ2 4 -0.14 12.011 DUM 0 12.011 12 HC 1 TRP HZ2 4 0.14 1.008 DUM 0 1.008 13 C 1 TRP CZ3 5 -0.14 12.011 DUM 0 12.011 14 HC 1 TRP HZ3 5 0.14 1.008 DUM 0 1.008 15 C 1 TRP CH2 6 -0.14 12.011 DUM 0 12.011 16 HC 1 TRP HH2 6 0.14 1.008 DUM 0 1.008 [ bonds ] ; ai aj funct c0 c1 c2 c3 #ifdef GENERATE_ERROR 1 2 2 ;gb_27 ;gb_27 #else 1 2 2 gb_27 ;gb_27 #endif 2 3 2 gb_10 ;gb_10 2 5 2 gb_16 gb_16 3 4 2 gb_3 gb_3 3 6 2 gb_10 gb_10 5 8 2 gb_16 gb_16 5 9 2 gb_16 gb_16 6 7 2 gb_2 gb_2 6 8 2 gb_10 gb_10 8 11 2 gb_16 gb_16 9 10 2 gb_3 gb_3 9 13 2 gb_16 gb_16 11 12 2 gb_3 gb_3 11 15 2 gb_16 gb_16 13 14 2 gb_3 gb_3 13 15 2 gb_16 gb_16 15 16 2 gb_3 gb_3 [ angles ] ; ai aj ak funct c0 c1 c2 c3 1 2 3 2 ga_37 ga_37 1 2 5 2 ga_37 ga_37 3 2 5 2 ga_7 ga_7 2 3 4 2 ga_36 ga_36 2 3 6 2 ga_7 ga_7 4 3 6 2 ga_36 ga_36 2 5 8 2 ga_7 ga_7 2 5 9 2 ga_39 ga_39 8 5 9 2 ga_27 ga_27 3 6 7 2 ga_36 ga_36 3 6 8 2 ga_7 ga_7 7 6 8 2 ga_36 ga_36 5 8 6 2 ga_7 ga_7 5 8 11 2 ga_27 ga_27 6 8 11 2 ga_39 ga_39 5 9 10 2 ga_25 ga_25 5 9 13 2 ga_27 ga_27 10 9 13 2 ga_25 ga_25 8 11 12 2 ga_25 ga_25 8 11 15 2 ga_27 ga_27 12 11 15 2 ga_25 ga_25 9 13 14 2 ga_25 ga_25 9 13 15 2 ga_27 ga_27 14 13 15 2 ga_25 ga_25 11 15 13 2 ga_27 ga_27 11 15 16 2 ga_25 ga_25 13 15 16 2 ga_25 ga_25 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 1 5 3 2 2 gi_1 0 0 2 9 8 5 2 gi_1 gi_1 2 5 8 6 2 gi_1 gi_1 2 3 6 8 2 gi_1 gi_1 3 2 6 4 2 gi_1 gi_1 3 6 8 5 2 gi_1 gi_1 3 2 5 8 2 gi_1 gi_1 5 2 3 6 2 gi_1 gi_1 5 8 11 15 2 gi_1 gi_1 5 9 13 15 2 gi_1 gi_1 6 3 8 7 2 gi_1 gi_1 6 11 5 8 2 gi_1 gi_1 8 5 9 13 2 gi_1 gi_1 8 11 15 13 2 gi_1 gi_1 9 5 13 10 2 gi_1 gi_1 9 5 8 11 2 gi_1 gi_1 9 13 15 11 2 gi_1 gi_1 11 8 15 12 2 gi_1 gi_1 13 9 15 14 2 gi_1 gi_1 15 11 13 16 2 gi_1 gi_1 ; Include Position restraint file #ifdef POSRES #include "posre.itp" #endif ; Include water topology #include "gromos53a6.ff/spce.itp" #ifdef POSRES_WATER ; Position restraint for each water oxygen [ position_restraints ] ; i funct fcx fcy fcz 1 1 1000 1000 1000 #endif ; Include generic topology for ions #include "gromos53a6.ff/ions.itp" [ system ] ; Name tryptophane in water [ molecules ] ; Compound #mols Protein 1 SOL 500 regressiontests-2026.2/complex/nbnxn-free-energy/000077500000000000000000000000001510733302300220455ustar00rootroot00000000000000regressiontests-2026.2/complex/nbnxn-free-energy/README000066400000000000000000000005111510733302300227220ustar00rootroot00000000000000This is a copy of complex/fe_test, changing * from group to Verlet cut-off scheme, * rvdw from 1.2 to 0.9 to match rcoulomb * nstlist increased from 5 to 10, and * t-coupling from Berendsen to v-rescale. It should be an effective test of FEP list build, exclusion of FE pairs from the normal lists, and the PME grid correction. regressiontests-2026.2/complex/nbnxn-free-energy/conf.gro000066400000000000000000003143261510733302300235140ustar00rootroot00000000000000tryptophane in water 1516 1TRP CB 1 1.392 1.368 1.221 0.0718 0.1385 -0.4537 1TRP CG 2 1.424 1.224 1.260 -0.3865 -0.1867 0.1240 1TRP CD1 3 1.365 1.142 1.347 -1.0180 0.1531 0.2727 1TRP HD1 4 1.309 1.177 1.433 -1.5144 1.5383 -0.0649 1TRP CD2 5 1.495 1.138 1.176 -0.1130 -0.0205 0.0658 1TRP NE1 6 1.391 1.018 1.322 0.5846 -0.7925 0.7415 1TRP HE1 7 1.354 0.940 1.375 -2.9571 -0.5204 0.6068 1TRP CE2 8 1.472 1.005 1.216 -0.2019 -0.0563 0.2170 1TRP CE3 9 1.571 1.165 1.066 0.3788 0.0107 -0.4516 1TRP HE3 10 1.575 1.268 1.025 2.1114 -2.5439 1.1020 1TRP CZ2 11 1.527 0.896 1.152 -0.2999 0.6139 -0.0091 1TRP HZ2 12 1.517 0.796 1.194 -0.5772 1.4629 -1.2374 1TRP CZ3 13 1.626 1.056 0.993 0.8304 1.1663 0.0961 1TRP HZ3 14 1.694 1.070 0.906 1.5681 2.0013 -0.0360 1TRP CH2 15 1.603 0.923 1.036 -0.1225 0.2123 -0.1288 1TRP HH2 16 1.635 0.848 0.968 -1.1065 -1.4310 2.9827 2SOL OW 17 2.360 0.246 1.334 0.1760 -0.4673 -0.2847 2SOL HW1 18 2.302 0.319 1.369 0.7238 0.0506 -0.4475 2SOL HW2 19 2.426 0.219 1.404 0.3614 -0.3992 -0.4318 3SOL OW 20 0.011 0.139 0.802 -0.7348 0.0374 -0.1380 3SOL HW1 21 -0.044 0.211 0.760 0.0564 0.3632 -0.6405 3SOL HW2 22 0.107 0.149 0.772 -0.7440 -1.6176 -0.7591 4SOL OW 23 0.641 1.126 1.394 0.1190 0.2110 0.4110 4SOL HW1 24 0.679 1.180 1.469 -0.6315 -1.3125 1.9307 4SOL HW2 25 0.626 1.032 1.426 1.1735 -0.8318 -2.0971 5SOL OW 26 1.718 1.413 0.518 0.1001 0.3467 -0.0644 5SOL HW1 27 1.635 1.458 0.485 -1.5123 -1.8065 0.9482 5SOL HW2 28 1.779 1.393 0.441 -0.9775 0.6227 -0.9895 6SOL OW 29 1.392 0.677 0.092 -0.0627 -0.5111 -0.0837 6SOL HW1 30 1.443 0.714 0.014 1.9677 0.4742 1.7045 6SOL HW2 31 1.443 0.602 0.133 -1.0450 -0.9068 0.4313 7SOL OW 32 0.830 0.941 0.686 1.0792 0.3393 -0.1010 7SOL HW1 33 0.731 0.958 0.684 1.3456 2.0293 0.5825 7SOL HW2 34 0.856 0.889 0.605 -0.8148 -2.6363 1.1476 8SOL OW 35 1.442 0.369 2.428 -0.0932 0.8591 -0.0072 8SOL HW1 36 1.350 0.409 2.434 -0.4234 0.3129 -1.5168 8SOL HW2 37 1.481 0.388 2.338 0.9484 0.3576 0.3357 9SOL OW 38 0.762 1.042 1.148 0.6011 -0.3629 0.6368 9SOL HW1 39 0.755 1.101 1.228 0.2007 -0.0351 0.3645 9SOL HW2 40 0.784 1.098 1.068 0.4406 -0.6096 0.4187 10SOL OW 41 0.874 1.050 1.695 -0.6880 0.3850 -0.4833 10SOL HW1 42 0.838 1.134 1.653 -2.0294 0.7987 1.4656 10SOL HW2 43 0.820 1.027 1.776 0.1478 -1.9622 -0.5753 11SOL OW 44 0.823 0.770 0.925 0.1818 0.0082 0.1075 11SOL HW1 45 0.728 0.742 0.920 -0.5411 2.2292 1.2861 11SOL HW2 46 0.844 0.829 0.847 -0.2569 2.0678 1.5445 12SOL OW 47 0.915 0.802 1.597 0.1100 -1.1201 0.0081 12SOL HW1 48 0.920 0.891 1.644 1.9370 -1.3936 0.3486 12SOL HW2 49 0.958 0.810 1.507 -1.6475 -1.1070 -0.8378 13SOL OW 50 0.611 1.677 1.224 -0.7195 -0.2584 -0.0651 13SOL HW1 51 0.637 1.667 1.321 2.0988 -0.3812 -0.8113 13SOL HW2 52 0.543 1.607 1.201 0.8993 -2.2292 1.0416 14SOL OW 53 1.625 1.604 1.456 -0.4365 0.1738 -0.4623 14SOL HW1 54 1.533 1.581 1.487 -0.3335 1.0796 0.4950 14SOL HW2 55 1.690 1.536 1.492 -0.5875 0.1030 -0.3212 15SOL OW 56 0.768 0.570 1.672 -0.1321 -0.7793 0.1512 15SOL HW1 57 0.810 0.651 1.633 -0.6032 -0.7623 -0.3233 15SOL HW2 58 0.690 0.597 1.728 -0.6042 -0.9453 -0.4270 16SOL OW 59 1.982 -0.002 0.515 -0.7916 0.0787 0.0101 16SOL HW1 60 1.884 -0.014 0.499 -1.0905 0.5594 1.3767 16SOL HW2 61 1.995 0.070 0.584 0.5753 1.0565 -1.2454 17SOL OW 62 1.582 1.828 1.305 -0.3142 0.6831 -0.1462 17SOL HW1 63 1.495 1.862 1.340 -1.5423 -1.1325 -1.4145 17SOL HW2 64 1.609 1.747 1.357 -0.1791 0.3118 -0.7923 18SOL OW 65 0.987 1.418 1.446 -0.6634 -0.2716 0.0343 18SOL HW1 66 0.987 1.490 1.377 0.1367 -0.1812 0.1261 18SOL HW2 67 0.968 1.330 1.402 0.2881 -0.2790 -0.3617 19SOL OW 68 0.180 1.548 1.589 -0.3322 0.1237 0.1686 19SOL HW1 69 0.274 1.562 1.559 -0.2321 -1.0710 -0.0851 19SOL HW2 70 0.129 1.498 1.518 -0.3350 -1.9109 1.5812 20SOL OW 71 0.158 1.029 0.203 -0.1031 0.3762 0.6458 20SOL HW1 72 0.239 1.007 0.258 0.9014 -0.2987 -1.0887 20SOL HW2 73 0.154 1.128 0.188 -0.1494 0.5207 1.5648 21SOL OW 74 1.248 1.030 0.377 0.2551 0.0131 0.1402 21SOL HW1 75 1.173 0.973 0.345 0.4003 0.8080 -1.6717 21SOL HW2 76 1.212 1.116 0.413 0.3779 1.0226 -2.1115 22SOL OW 77 0.412 0.769 0.345 0.3937 0.3666 -0.1001 22SOL HW1 78 0.495 0.739 0.392 0.5504 1.0523 0.0617 22SOL HW2 79 0.413 0.734 0.251 0.3793 -0.4779 0.2078 23SOL OW 80 1.922 1.296 0.376 0.2089 0.4022 -0.0276 23SOL HW1 81 1.919 1.199 0.351 1.0617 0.3598 0.0350 23SOL HW2 82 1.979 1.308 0.457 0.2785 0.9832 -0.1620 24SOL OW 83 2.183 1.469 0.344 0.1974 -0.0756 0.3075 24SOL HW1 84 2.098 1.459 0.395 -1.0166 -1.2867 -1.9371 24SOL HW2 85 2.219 1.378 0.321 0.8221 0.4621 -0.8460 25SOL OW 86 0.521 1.364 1.027 -0.1251 0.0098 -0.1926 25SOL HW1 87 0.580 1.406 0.958 0.0294 1.6539 0.9116 25SOL HW2 88 0.449 1.429 1.053 -0.0708 -0.5271 1.3125 26SOL OW 89 0.781 0.427 0.443 -0.3227 -0.2450 -0.3777 26SOL HW1 90 0.879 0.441 0.428 0.0092 -0.3276 1.7222 26SOL HW2 91 0.765 0.393 0.535 -2.4592 0.9744 -0.2685 27SOL OW 92 2.166 0.906 0.395 0.0200 -0.0237 -0.0820 27SOL HW1 93 2.074 0.888 0.360 -0.1073 -1.1857 0.8475 27SOL HW2 94 2.231 0.907 0.319 -0.4625 -1.1351 -0.5107 28SOL OW 95 1.501 2.181 1.207 -0.1609 0.3614 0.1743 28SOL HW1 96 1.420 2.127 1.227 0.3157 -0.8674 -1.1194 28SOL HW2 97 1.508 2.195 1.108 0.8812 0.9479 0.3288 29SOL OW 98 1.161 1.544 0.169 0.2456 -0.2356 -0.4000 29SOL HW1 99 1.255 1.513 0.175 1.1792 2.7204 0.6172 29SOL HW2 100 1.135 1.592 0.253 -1.7025 0.2305 -1.2378 30SOL OW 101 1.041 1.183 0.204 -0.3200 -0.7620 0.1291 30SOL HW1 102 1.018 1.251 0.134 -0.5822 -2.8000 -1.7752 30SOL HW2 103 1.066 1.230 0.288 -0.6275 1.7092 -1.1298 31SOL OW 104 1.007 0.922 0.304 -0.2038 -0.5209 0.2708 31SOL HW1 105 0.970 1.010 0.275 -0.7468 -0.4268 1.2548 31SOL HW2 106 1.037 0.871 0.223 1.6243 1.2343 -0.1689 32SOL OW 107 2.171 1.397 2.477 -0.8750 0.2422 -0.3710 32SOL HW1 108 2.075 1.408 2.504 -1.2603 -0.8361 -1.2727 32SOL HW2 109 2.176 1.340 2.395 0.5546 0.1104 -0.1984 33SOL OW 110 1.057 0.067 1.457 -0.0796 0.1202 -0.5109 33SOL HW1 111 1.069 0.166 1.468 -1.1945 0.2963 -0.8671 33SOL HW2 112 1.144 0.026 1.431 0.3755 1.0250 -0.4234 34SOL OW 113 1.745 0.589 1.100 -0.3738 0.3346 -0.0880 34SOL HW1 114 1.770 0.551 1.189 -0.7925 0.1347 -0.0517 34SOL HW2 115 1.786 0.679 1.089 -1.0712 0.7560 0.6928 35SOL OW 116 1.350 0.890 1.627 0.1922 -0.1832 -0.2325 35SOL HW1 117 1.279 0.916 1.692 -0.4427 0.2147 -1.0715 35SOL HW2 118 1.425 0.957 1.630 0.2985 -0.3262 0.2947 36SOL OW 119 1.086 0.350 1.494 -0.2427 0.2785 -0.9162 36SOL HW1 120 1.181 0.377 1.511 -0.6518 2.4208 -1.9028 36SOL HW2 121 1.030 0.375 1.573 0.3448 -2.8825 0.5541 37SOL OW 122 0.340 0.880 0.630 -0.2510 -0.3337 -0.1946 37SOL HW1 123 0.333 0.876 0.530 -0.5279 2.0615 -0.2866 37SOL HW2 124 0.249 0.872 0.670 -0.1941 -0.7585 -0.1441 38SOL OW 125 0.429 2.228 2.052 0.1652 -0.5245 -0.3638 38SOL HW1 126 0.419 2.232 2.151 -3.4042 0.1717 -0.7205 38SOL HW2 127 0.436 2.133 2.023 -1.3919 -0.8702 0.3519 39SOL OW 128 0.093 0.554 0.691 -0.3935 -0.5686 0.4621 39SOL HW1 129 0.001 0.593 0.698 -0.2041 -0.0141 -0.0875 39SOL HW2 130 0.127 0.567 0.598 0.3422 -0.5568 0.7341 40SOL OW 131 2.276 0.467 1.459 0.2613 0.1541 -0.2575 40SOL HW1 132 2.203 0.511 1.510 1.2946 1.4971 0.0532 40SOL HW2 133 2.361 0.519 1.468 1.4753 -1.8153 0.0279 41SOL OW 134 1.083 1.423 0.975 -0.4029 -0.5441 0.1147 41SOL HW1 135 1.022 1.455 0.903 -0.7517 -1.4920 -0.0100 41SOL HW2 136 1.178 1.442 0.949 -0.5994 0.2925 -0.0060 42SOL OW 137 0.357 0.550 0.919 -0.0872 -0.1090 -0.3012 42SOL HW1 138 0.418 0.506 0.984 -0.3334 0.3687 0.2552 42SOL HW2 139 0.267 0.563 0.961 -0.2763 0.1118 -0.7687 43SOL OW 140 0.880 1.348 0.623 -0.7932 0.5319 0.1671 43SOL HW1 141 0.807 1.395 0.673 -0.8839 -0.3195 0.8401 43SOL HW2 142 0.922 1.279 0.682 1.5309 2.0175 0.2739 44SOL OW 143 0.321 2.053 1.218 -0.2710 0.0010 0.0176 44SOL HW1 144 0.258 2.130 1.224 1.3854 1.3127 1.0183 44SOL HW2 145 0.317 1.999 1.302 1.2998 1.1959 0.8891 45SOL OW 146 1.772 1.144 1.354 0.2215 0.2832 -0.4849 45SOL HW1 147 1.782 1.067 1.417 -3.3498 2.2132 2.5163 45SOL HW2 148 1.693 1.128 1.295 0.3202 1.0076 -0.8121 46SOL OW 149 1.340 1.935 1.364 -0.3941 -0.4628 -0.2782 46SOL HW1 150 1.272 1.878 1.318 0.1948 -0.7923 -0.7455 46SOL HW2 151 1.296 1.990 1.435 -0.9284 -1.6453 0.3033 47SOL OW 152 1.319 0.628 0.415 0.5960 0.0881 -0.2459 47SOL HW1 153 1.334 0.619 0.317 0.1490 -0.3791 -0.2751 47SOL HW2 154 1.407 0.631 0.463 0.7799 -3.1236 -0.3576 48SOL OW 155 2.074 1.104 1.692 0.1135 -0.4213 0.1471 48SOL HW1 156 2.128 1.053 1.759 0.8626 2.1322 1.5228 48SOL HW2 157 2.135 1.150 1.627 -0.4253 1.2302 0.7832 49SOL OW 158 1.393 1.417 0.191 0.1299 0.3729 0.0745 49SOL HW1 159 1.423 1.416 0.096 2.4238 0.2360 0.7901 49SOL HW2 160 1.401 1.325 0.229 0.3481 0.6692 0.7488 50SOL OW 161 0.690 0.472 2.117 -0.0228 0.2283 0.2103 50SOL HW1 162 0.593 0.475 2.137 0.1985 -0.4768 1.4033 50SOL HW2 163 0.706 0.415 2.036 -0.5974 0.3493 0.0138 51SOL OW 164 1.982 1.650 0.485 -0.3095 -0.2737 0.0378 51SOL HW1 165 2.070 1.672 0.527 0.1826 -0.0608 -1.1088 51SOL HW2 166 1.921 1.729 0.492 -0.4687 -0.4714 0.9655 52SOL OW 167 2.112 1.685 0.152 0.1345 0.4830 0.1342 52SOL HW1 168 2.174 1.721 0.082 0.4010 1.7776 1.0373 52SOL HW2 169 2.165 1.634 0.220 0.4768 3.1347 1.9136 53SOL OW 170 1.127 2.397 0.177 -0.2205 -0.2565 0.3652 53SOL HW1 171 1.150 2.488 0.212 -0.6742 -1.0180 2.7352 53SOL HW2 172 1.209 2.340 0.176 0.0033 0.0815 -0.8282 54SOL OW 173 2.459 1.913 0.564 -0.3214 -0.3531 -0.2662 54SOL HW1 174 2.392 1.845 0.534 -0.5770 0.2093 -0.9911 54SOL HW2 175 2.429 2.004 0.536 0.8850 -0.1230 -0.8500 55SOL OW 176 0.962 1.185 1.026 -0.1328 -0.2854 0.2794 55SOL HW1 177 0.962 1.136 0.939 0.9431 0.7153 -0.2859 55SOL HW2 178 1.008 1.273 1.015 -0.6194 0.1512 1.6878 56SOL OW 179 0.021 0.293 2.259 0.9589 -0.0770 -0.0634 56SOL HW1 180 0.063 0.307 2.349 -0.0031 0.0966 0.3624 56SOL HW2 181 0.038 0.199 2.229 1.6416 -0.0132 0.1068 57SOL OW 182 1.279 0.125 1.633 -0.1163 1.0487 0.1302 57SOL HW1 183 1.342 0.136 1.710 -0.0148 2.5276 -0.1569 57SOL HW2 184 1.186 0.144 1.663 -0.4418 -1.1999 0.5701 58SOL OW 185 0.238 2.433 0.222 0.7792 0.5317 0.2142 58SOL HW1 186 0.294 2.360 0.182 0.8128 0.5584 0.2109 58SOL HW2 187 0.143 2.403 0.226 1.1269 -0.3285 2.1499 59SOL OW 188 0.566 0.652 2.397 0.3303 -0.1282 -0.4506 59SOL HW1 189 0.641 0.586 2.408 0.6264 0.3369 0.3796 59SOL HW2 190 0.496 0.634 2.466 -0.2822 -0.5052 -1.1725 60SOL OW 191 0.434 1.624 1.510 0.2208 0.1781 0.0243 60SOL HW1 192 0.438 1.708 1.564 -0.7405 0.3109 -0.1149 60SOL HW2 193 0.517 1.570 1.527 1.0195 1.3254 -0.1779 61SOL OW 194 1.151 0.474 1.081 -0.4778 0.2118 0.1562 61SOL HW1 195 1.211 0.546 1.115 -0.0479 -0.0584 -0.0260 61SOL HW2 196 1.086 0.513 1.015 -0.6971 0.5597 0.5798 62SOL OW 197 0.673 1.688 0.947 0.3619 -0.2551 0.6478 62SOL HW1 198 0.640 1.694 1.041 -0.1323 -0.8738 0.5143 62SOL HW2 199 0.766 1.725 0.942 1.0023 -1.7200 1.6944 63SOL OW 200 1.329 0.763 0.817 -0.0322 0.7360 0.1879 63SOL HW1 201 1.408 0.709 0.846 -0.1581 1.1841 1.3727 63SOL HW2 202 1.294 0.814 0.895 -1.7474 0.2158 -0.2385 64SOL OW 203 0.576 1.678 0.539 -0.0811 0.3772 -0.6932 64SOL HW1 204 0.512 1.726 0.599 1.0982 1.0390 0.0571 64SOL HW2 205 0.559 1.579 0.544 -0.0378 0.4382 0.6591 65SOL OW 206 2.159 0.436 0.417 -0.4339 -0.1243 0.5133 65SOL HW1 207 2.181 0.461 0.322 -1.9593 -0.1958 0.1326 65SOL HW2 208 2.196 0.345 0.436 -0.5479 -0.3219 -0.1813 66SOL OW 209 0.621 0.069 2.472 0.2213 0.1032 -0.2942 66SOL HW1 210 0.597 0.135 2.400 -2.0721 -0.0169 0.3438 66SOL HW2 211 0.667 -0.010 2.431 -1.8671 -0.3735 -1.7581 67SOL OW 212 1.481 0.317 0.601 -0.8295 0.1414 0.1919 67SOL HW1 213 1.522 0.407 0.612 -1.1177 0.2444 0.4312 67SOL HW2 214 1.436 0.312 0.512 -0.8109 0.2311 0.1764 68SOL OW 215 1.079 0.811 1.375 0.5500 0.6833 0.4713 68SOL HW1 216 1.023 0.774 1.301 -1.3163 0.7269 1.8344 68SOL HW2 217 1.162 0.757 1.385 -0.8893 -1.5068 0.6857 69SOL OW 218 1.312 1.507 0.832 0.2024 -0.9992 -0.1456 69SOL HW1 219 1.365 1.427 0.804 -0.1352 -0.9079 -1.0667 69SOL HW2 220 1.372 1.573 0.876 0.6177 -1.4548 -0.0281 70SOL OW 221 0.042 0.774 1.126 0.0751 -0.3159 -0.2389 70SOL HW1 222 0.069 0.685 1.090 0.8154 -0.4424 0.6211 70SOL HW2 223 -0.042 0.804 1.080 -1.7002 -2.6896 1.3568 71SOL OW 224 0.997 0.103 0.930 -0.0793 0.1054 -0.0327 71SOL HW1 225 0.904 0.079 0.902 -0.5311 2.0000 -0.1825 71SOL HW2 226 1.010 0.077 1.025 -0.5798 -0.6618 -0.1657 72SOL OW 227 0.999 0.757 2.330 -0.1795 0.0253 -0.3142 72SOL HW1 228 0.921 0.797 2.378 0.9577 1.2865 0.5465 72SOL HW2 229 1.069 0.828 2.318 1.7090 -1.6102 0.8450 73SOL OW 230 0.705 0.082 1.939 0.2490 0.1931 -0.6764 73SOL HW1 231 0.649 0.101 2.019 1.3405 -1.0506 0.4134 73SOL HW2 232 0.671 0.000 1.893 0.3817 0.1718 -0.7398 74SOL OW 233 0.629 0.264 0.943 -0.0272 -0.1527 -0.2706 74SOL HW1 234 0.672 0.187 0.897 0.0975 -1.2672 1.7154 74SOL HW2 235 0.532 0.246 0.955 -0.1551 0.3487 -0.5397 75SOL OW 236 1.454 0.232 1.029 0.2639 0.0304 0.0877 75SOL HW1 237 1.387 0.202 1.097 -0.2263 1.4363 0.2446 75SOL HW2 238 1.408 0.260 0.945 0.4258 3.1662 0.9868 76SOL OW 239 1.771 1.598 0.727 0.0262 0.2100 0.8280 76SOL HW1 240 1.755 1.516 0.672 -0.6831 -0.1495 1.5426 76SOL HW2 241 1.869 1.615 0.735 0.0856 1.3792 -2.1362 77SOL OW 242 1.562 0.518 0.903 -0.1876 -0.1974 -0.0641 77SOL HW1 243 1.606 0.537 0.991 -0.4680 -1.1269 0.2807 77SOL HW2 244 1.558 0.420 0.889 -1.3196 -0.0931 -0.5218 78SOL OW 245 1.942 1.118 0.805 -0.2975 0.2403 -0.4125 78SOL HW1 246 2.024 1.071 0.773 -1.1058 0.2413 -2.5816 78SOL HW2 247 1.891 1.058 0.867 1.1966 0.1490 0.7298 79SOL OW 248 2.422 1.522 2.400 -0.4659 -0.2100 0.4678 79SOL HW1 249 2.344 1.477 2.443 -0.5612 -0.7277 -0.2408 79SOL HW2 250 2.445 1.475 2.314 0.3428 0.2065 0.4501 80SOL OW 251 1.739 1.295 0.763 0.0956 0.5584 -0.6809 80SOL HW1 252 1.804 1.219 0.761 -0.3703 0.1993 -2.1973 80SOL HW2 253 1.747 1.348 0.679 -1.2100 0.8221 -0.6393 81SOL OW 254 1.560 0.509 0.226 -0.1097 -0.0435 0.0662 81SOL HW1 255 1.596 0.531 0.135 -1.0712 -0.2499 -0.3594 81SOL HW2 256 1.626 0.538 0.295 -0.4165 2.2697 -0.5901 82SOL OW 257 0.655 1.786 0.304 0.0405 0.3061 -0.2510 82SOL HW1 258 0.602 1.749 0.381 -0.4600 1.9441 0.1991 82SOL HW2 259 0.719 1.716 0.271 -1.7966 -1.4086 -0.2495 83SOL OW 260 1.374 1.202 1.798 0.0398 0.2394 -0.5627 83SOL HW1 261 1.277 1.180 1.793 -0.8094 3.5195 0.6130 83SOL HW2 262 1.404 1.243 1.712 -0.1841 1.3130 -0.1392 84SOL OW 263 1.494 1.826 1.039 -0.5054 -0.8988 0.0334 84SOL HW1 264 1.530 1.827 1.132 -1.5540 -0.4394 0.4456 84SOL HW2 265 1.515 1.739 0.995 0.2682 -0.9887 0.5914 85SOL OW 266 1.717 1.017 0.203 -0.0353 0.4988 0.2485 85SOL HW1 267 1.786 1.084 0.174 -1.1461 1.5748 0.0971 85SOL HW2 268 1.763 0.933 0.234 1.2624 0.1875 -2.4211 86SOL OW 269 1.328 0.248 0.795 0.6318 -0.3285 0.2272 86SOL HW1 270 1.396 0.269 0.725 1.6477 0.0116 1.3200 86SOL HW2 271 1.237 0.273 0.762 0.9396 -1.5618 -1.5628 87SOL OW 272 1.416 1.248 2.272 -0.4077 -0.0713 -0.0582 87SOL HW1 273 1.480 1.308 2.321 -0.3233 0.1206 -0.3982 87SOL HW2 274 1.389 1.172 2.331 -1.0121 0.6525 0.5975 88SOL OW 275 0.575 0.698 0.848 0.1827 -0.2067 -0.8371 88SOL HW1 276 0.635 0.618 0.849 0.0074 -0.3788 -2.4768 88SOL HW2 277 0.480 0.668 0.840 -0.0334 0.0960 0.6572 89SOL OW 278 0.625 0.672 1.177 -0.0473 0.2009 0.6196 89SOL HW1 279 0.590 0.658 1.270 -0.5605 1.7819 0.6599 89SOL HW2 280 0.701 0.737 1.180 0.3043 -0.1830 0.0060 90SOL OW 281 1.356 0.731 1.416 0.4373 0.1556 -0.0250 90SOL HW1 282 1.428 0.662 1.421 0.4802 0.1757 -0.3088 90SOL HW2 283 1.351 0.781 1.502 -1.3433 -1.9482 1.1415 91SOL OW 284 0.182 0.601 0.427 0.3428 0.3462 0.4429 91SOL HW1 285 0.115 0.625 0.357 0.3777 -0.2110 0.2167 91SOL HW2 286 0.270 0.643 0.405 0.2581 0.4790 0.3540 92SOL OW 287 0.501 0.434 1.132 0.1680 0.2379 0.4833 92SOL HW1 288 0.554 0.516 1.152 1.5539 -0.4970 -0.1478 92SOL HW2 289 0.563 0.360 1.104 -1.0949 -0.9181 0.7195 93SOL OW 290 1.457 1.292 0.745 -0.4129 -0.6087 0.2060 93SOL HW1 291 1.556 1.286 0.756 -0.2394 0.4292 -0.7356 93SOL HW2 292 1.428 1.230 0.671 -0.3510 -0.2601 -0.1146 94SOL OW 293 1.021 0.498 0.189 0.3648 -0.2764 -0.8509 94SOL HW1 294 1.041 0.476 0.284 1.7478 -1.8595 -1.4859 94SOL HW2 295 1.058 0.588 0.167 0.3281 -0.0513 0.0239 95SOL OW 296 0.001 1.732 1.643 -0.2292 -0.0849 -0.0536 95SOL HW1 297 -0.021 1.784 1.561 0.0813 0.0145 -0.0753 95SOL HW2 298 0.065 1.658 1.620 0.6426 0.5650 0.2780 96SOL OW 299 0.530 0.432 1.869 0.0480 0.2842 0.2022 96SOL HW1 300 0.477 0.397 1.791 -1.7006 1.3781 0.8733 96SOL HW2 301 0.493 0.395 1.954 0.1302 1.3382 0.7031 97SOL OW 302 1.790 1.396 1.538 -0.3421 0.0427 0.1855 97SOL HW1 303 1.809 1.327 1.468 0.1993 -0.3514 0.7241 97SOL HW2 304 1.875 1.421 1.584 -0.5760 0.8898 0.1619 98SOL OW 305 1.060 2.492 1.186 0.5431 0.2651 -0.0484 98SOL HW1 306 1.035 2.401 1.153 -1.6065 1.1334 -0.8574 98SOL HW2 307 1.044 2.496 1.285 1.2698 -0.4268 0.1061 99SOL OW 308 0.098 0.795 2.229 0.2588 0.5046 0.1378 99SOL HW1 309 0.197 0.801 2.219 0.3378 -0.7426 0.1645 99SOL HW2 310 0.068 0.701 2.211 -1.0713 1.1989 -1.3289 100SOL OW 311 0.924 0.779 1.169 -0.6791 -0.0244 -0.3474 100SOL HW1 312 0.921 0.871 1.208 2.0095 0.2658 -0.7653 100SOL HW2 313 0.883 0.779 1.078 -0.6006 0.7728 -0.3829 101SOL OW 314 1.256 0.944 0.995 0.8969 -0.0750 -0.7516 101SOL HW1 315 1.334 0.991 1.036 1.0190 -1.3347 0.4690 101SOL HW2 316 1.182 1.009 0.980 2.1093 1.0910 -1.7406 102SOL OW 317 0.658 0.662 0.423 0.3208 -0.4090 -0.6247 102SOL HW1 318 0.661 0.562 0.425 -0.4960 -0.4184 1.1858 102SOL HW2 319 0.750 0.698 0.433 0.4865 -0.9755 -0.0595 103SOL OW 320 0.423 0.341 1.654 0.0113 -0.2157 0.7827 103SOL HW1 321 0.467 0.320 1.567 -0.7339 1.9768 -0.1335 103SOL HW2 322 0.339 0.393 1.638 -0.1676 0.1403 2.7895 104SOL OW 323 2.270 1.461 0.691 0.3304 0.8278 -0.7309 104SOL HW1 324 2.285 1.372 0.734 -0.6356 0.4520 -1.1534 104SOL HW2 325 2.348 1.484 0.632 -0.0925 -0.4354 -1.8026 105SOL OW 326 0.287 0.168 1.280 0.2050 0.0290 -0.0689 105SOL HW1 327 0.212 0.182 1.345 0.1817 -0.3129 -0.0241 105SOL HW2 328 0.373 0.200 1.320 0.0903 0.3809 -0.1023 106SOL OW 329 1.387 1.389 2.027 0.5529 -0.0894 0.3643 106SOL HW1 330 1.379 1.349 2.119 0.2234 -1.7276 -0.3638 106SOL HW2 331 1.375 1.317 1.959 2.4183 0.8333 -0.9458 107SOL OW 332 0.003 0.435 1.872 0.6663 0.6534 -0.6037 107SOL HW1 333 -0.070 0.380 1.831 0.8298 0.1670 -0.2484 107SOL HW2 334 0.087 0.423 1.819 0.2513 1.9442 -1.5624 108SOL OW 335 1.566 0.612 0.546 0.1185 -0.2530 -0.1415 108SOL HW1 336 1.645 0.598 0.487 -0.0854 -1.5218 -0.1192 108SOL HW2 337 1.591 0.670 0.624 1.2550 -1.4223 0.3605 109SOL OW 338 0.999 0.564 0.860 -0.2140 0.3971 0.1870 109SOL HW1 339 1.058 0.614 0.797 0.3877 -0.0103 0.4265 109SOL HW2 340 0.925 0.624 0.891 -0.9244 0.3817 -1.4670 110SOL OW 341 1.043 1.429 1.707 -0.8235 0.8380 0.7768 110SOL HW1 342 1.031 1.434 1.608 1.6627 -1.3285 0.3402 110SOL HW2 343 1.096 1.507 1.738 0.7689 0.0648 0.0141 111SOL OW 344 1.494 1.552 1.840 -0.2759 -0.2046 -0.0439 111SOL HW1 345 1.440 1.488 1.896 -0.1891 -1.6565 -1.5979 111SOL HW2 346 1.591 1.526 1.844 -0.1581 0.2117 -0.1700 112SOL OW 347 0.419 1.221 1.276 -0.5049 0.4418 -0.7289 112SOL HW1 348 0.442 1.272 1.193 -0.7767 1.7590 0.0040 112SOL HW2 349 0.499 1.214 1.334 -1.1849 2.5091 0.4828 113SOL OW 350 0.327 0.645 0.119 0.0308 -0.2844 0.8829 113SOL HW1 351 0.309 0.547 0.123 -0.9409 -0.0858 1.7731 113SOL HW2 352 0.245 0.693 0.086 0.7525 0.1494 -0.2664 114SOL OW 353 1.997 0.597 0.196 -0.4463 -0.3016 -0.2505 114SOL HW1 354 1.942 0.548 0.263 -0.9811 1.4087 0.5649 114SOL HW2 355 1.986 0.553 0.106 -1.0066 -1.6055 0.4479 115SOL OW 356 1.124 1.243 0.471 -0.2480 0.0484 -0.6536 115SOL HW1 357 1.152 1.331 0.511 -0.2906 0.8407 -2.3499 115SOL HW2 358 1.042 1.210 0.518 -0.2911 0.9673 -0.0719 116SOL OW 359 0.289 0.483 1.284 0.2198 -0.1694 -0.1886 116SOL HW1 360 0.374 0.465 1.235 1.3879 0.4736 1.5964 116SOL HW2 361 0.212 0.444 1.232 1.4587 0.2188 -2.3520 117SOL OW 362 0.766 1.162 2.173 -0.5572 -0.9441 0.1712 117SOL HW1 363 0.814 1.079 2.149 -0.7445 -0.5448 -1.5969 117SOL HW2 364 0.807 1.240 2.125 -2.5884 -0.5212 -0.9065 118SOL OW 365 1.785 0.200 0.918 -0.5519 0.6786 -0.2046 118SOL HW1 366 1.879 0.232 0.907 -0.0541 0.1164 2.1964 118SOL HW2 367 1.735 0.263 0.978 -1.5357 0.6536 -0.9900 119SOL OW 368 1.795 0.518 0.403 -0.1299 0.1886 0.0183 119SOL HW1 369 1.856 0.547 0.477 -0.0429 0.9400 -0.3465 119SOL HW2 370 1.797 0.418 0.396 -1.3525 0.0088 2.0560 120SOL OW 371 0.528 0.955 1.027 0.1488 -0.0669 0.0291 120SOL HW1 372 0.535 0.858 1.004 1.4838 0.3546 -1.3547 120SOL HW2 373 0.610 0.983 1.077 1.4729 1.2128 -2.8079 121SOL OW 374 0.958 0.401 1.260 0.5075 -0.9822 -0.4172 121SOL HW1 375 1.025 0.373 1.329 1.1101 0.7375 -0.2849 121SOL HW2 376 1.006 0.429 1.177 0.1311 2.7187 0.5588 122SOL OW 377 1.504 0.603 1.643 0.4315 0.4851 0.0236 122SOL HW1 378 1.415 0.564 1.669 -0.4337 2.7679 0.5512 122SOL HW2 379 1.537 0.557 1.561 -1.4746 -0.0802 -0.4561 123SOL OW 380 0.750 0.214 1.238 -0.4016 -0.0270 -0.2146 123SOL HW1 381 0.842 0.252 1.237 -0.0072 -0.9474 0.5209 123SOL HW2 382 0.709 0.222 1.147 0.3316 0.5473 -0.4945 124SOL OW 383 1.915 0.583 0.658 -0.0107 -0.0343 0.4439 124SOL HW1 384 1.855 0.600 0.736 -0.3257 1.2577 -0.0755 124SOL HW2 385 1.991 0.649 0.660 0.3099 -0.3942 0.0019 125SOL OW 386 0.519 0.243 1.420 -0.8950 0.0645 -0.4387 125SOL HW1 387 0.568 0.157 1.434 -0.5435 0.6080 1.6959 125SOL HW2 388 0.580 0.310 1.379 -1.1446 -0.6752 -2.0330 126SOL OW 389 1.085 1.794 1.326 0.1781 -0.3831 -0.1724 126SOL HW1 390 1.051 1.704 1.296 -1.4048 0.2897 -0.4208 126SOL HW2 391 1.046 1.865 1.267 1.3881 0.4778 0.0625 127SOL OW 392 0.764 0.156 0.544 -0.2774 -0.2687 -0.5790 127SOL HW1 393 0.859 0.133 0.522 -0.4206 0.1193 -1.6222 127SOL HW2 394 0.704 0.083 0.510 -0.3291 -0.6494 0.3271 128SOL OW 395 1.676 0.944 2.387 0.3393 -0.5354 0.6218 128SOL HW1 396 1.692 0.978 2.480 2.3828 0.5047 -0.0777 128SOL HW2 397 1.691 0.845 2.384 1.2274 -0.4264 1.2145 129SOL OW 398 2.114 1.682 0.762 -0.7029 0.0069 -0.3752 129SOL HW1 399 2.133 1.779 0.744 -0.5670 0.2983 1.3057 129SOL HW2 400 2.185 1.626 0.720 0.2427 0.7441 0.2165 130SOL OW 401 1.210 1.857 1.037 0.3164 -0.0296 -0.3607 130SOL HW1 402 1.230 1.925 0.967 -0.5088 -0.2978 -0.8551 130SOL HW2 403 1.295 1.811 1.064 0.5252 -0.4530 -1.7128 131SOL OW 404 0.150 1.327 1.186 -0.0149 0.4284 0.2708 131SOL HW1 405 0.105 1.377 1.260 -0.9015 0.5918 -0.3779 131SOL HW2 406 0.179 1.237 1.220 -2.1049 -0.2456 0.3066 132SOL OW 407 0.886 2.052 1.457 -0.5540 0.5674 0.1130 132SOL HW1 408 0.921 1.980 1.397 0.2797 1.3535 -0.3614 132SOL HW2 409 0.925 2.140 1.429 -0.3057 0.9699 1.6861 133SOL OW 410 0.362 0.373 0.158 -0.5031 0.2155 0.2946 133SOL HW1 411 0.290 0.335 0.215 -0.3477 1.2950 1.2188 133SOL HW2 412 0.451 0.352 0.198 -0.4024 1.2073 0.6054 134SOL OW 413 1.638 0.134 0.231 0.1533 -0.1578 0.6407 134SOL HW1 414 1.549 0.175 0.251 0.8998 1.0606 1.5241 134SOL HW2 415 1.651 0.130 0.132 -0.9358 -0.4683 0.4983 135SOL OW 416 0.843 1.640 0.517 0.3591 -0.1256 -0.0948 135SOL HW1 417 0.853 1.542 0.504 -0.2429 -0.4377 1.6720 135SOL HW2 418 0.746 1.664 0.521 0.5004 0.5679 -0.7501 136SOL OW 419 2.310 2.149 2.103 0.2213 -0.2480 0.3395 136SOL HW1 420 2.286 2.052 2.108 0.2027 -0.2375 0.4644 136SOL HW2 421 2.366 2.174 2.182 1.5306 -0.5283 -0.4783 137SOL OW 422 1.265 0.994 0.647 0.2484 -0.0449 0.1932 137SOL HW1 423 1.270 0.970 0.550 -3.4733 0.7808 -0.2198 137SOL HW2 424 1.298 0.917 0.702 -0.3991 -1.6197 -1.5929 138SOL OW 425 0.856 1.639 1.721 -0.3620 -0.1786 -0.1657 138SOL HW1 426 0.899 1.558 1.760 -1.4566 -0.8619 -0.3791 138SOL HW2 427 0.897 1.721 1.761 0.4176 -0.8357 0.3910 139SOL OW 428 0.844 1.663 2.378 -0.2090 0.0331 -0.3772 139SOL HW1 429 0.813 1.752 2.412 -1.5661 -0.5722 -0.0148 139SOL HW2 430 0.941 1.669 2.354 -0.2427 1.5593 -0.1826 140SOL OW 431 1.328 2.042 0.860 0.1798 0.4306 0.1303 140SOL HW1 432 1.282 2.127 0.835 -1.5454 -0.3886 0.4704 140SOL HW2 433 1.414 2.063 0.906 0.7076 1.9665 -1.5340 141SOL OW 434 0.386 0.132 1.009 -0.4643 0.0061 -0.3018 141SOL HW1 435 0.417 0.037 1.018 -0.8002 -0.0638 0.1035 141SOL HW2 436 0.351 0.164 1.097 -0.6059 0.4165 -0.5095 142SOL OW 437 1.257 1.646 2.020 -0.0315 -0.4900 -0.0091 142SOL HW1 438 1.286 1.556 2.054 -1.0192 -0.0920 1.9278 142SOL HW2 439 1.314 1.717 2.062 -0.4823 -0.0746 -0.0916 143SOL OW 440 0.971 1.179 1.310 0.2193 0.0443 -0.7095 143SOL HW1 441 0.990 1.089 1.349 -3.5542 -1.3473 -2.0032 143SOL HW2 442 0.985 1.176 1.211 -1.3794 0.5085 -0.9482 144SOL OW 443 1.059 0.319 0.792 -0.4904 0.1629 0.0551 144SOL HW1 444 1.032 0.239 0.845 -2.5597 0.5444 -0.4007 144SOL HW2 445 1.007 0.399 0.823 -0.2682 0.8020 -1.1962 145SOL OW 446 1.480 1.158 0.248 -0.1388 0.3862 -0.4782 145SOL HW1 447 1.405 1.096 0.270 -0.2203 1.2422 1.7222 145SOL HW2 448 1.564 1.105 0.234 -0.1917 -0.2015 1.4460 146SOL OW 449 0.339 0.965 1.291 0.3548 0.0143 0.4303 146SOL HW1 450 0.373 1.058 1.295 0.7364 -0.1302 0.5434 146SOL HW2 451 0.298 0.948 1.201 1.1408 -0.0135 0.0775 147SOL OW 452 1.022 1.119 0.710 0.0162 -0.3855 0.2595 147SOL HW1 453 0.958 1.043 0.700 0.0511 -0.2303 -1.1380 147SOL HW2 454 1.114 1.089 0.685 0.4694 -0.5448 2.0431 148SOL OW 455 1.235 0.210 1.188 0.5670 0.4968 0.0639 148SOL HW1 456 1.205 0.287 1.131 0.4277 0.7408 0.4601 148SOL HW2 457 1.164 0.140 1.188 0.3700 0.6954 0.3056 149SOL OW 458 2.367 0.921 0.219 -0.3991 0.4078 0.3079 149SOL HW1 459 2.365 0.821 0.223 -1.3323 0.3756 -0.8199 149SOL HW2 460 2.462 0.952 0.226 0.1178 -0.6552 -1.7349 150SOL OW 461 2.309 1.238 0.807 0.3633 -0.1352 -0.5443 150SOL HW1 462 2.281 1.163 0.748 0.1516 0.5226 -1.2872 150SOL HW2 463 2.406 1.227 0.831 0.4082 -0.4859 -0.8800 151SOL OW 464 0.303 1.056 1.972 -0.4978 -0.3867 0.1681 151SOL HW1 465 0.348 0.984 1.920 0.2491 -0.2288 0.5960 151SOL HW2 466 0.315 1.143 1.925 -0.3083 -0.3366 0.3059 152SOL OW 467 0.915 0.237 2.039 0.6464 -0.7383 0.4663 152SOL HW1 468 0.862 0.163 1.997 -0.5062 1.0987 -1.3681 152SOL HW2 469 1.010 0.230 2.010 0.0849 -0.1669 -1.6031 153SOL OW 470 1.877 0.836 0.953 -0.3648 0.2996 -0.0567 153SOL HW1 471 1.913 0.876 1.038 -1.7476 1.0945 0.1557 153SOL HW2 472 1.938 0.763 0.923 0.1688 0.0564 1.5812 154SOL OW 473 0.577 2.392 0.448 0.0333 0.5903 -0.4231 154SOL HW1 474 0.597 2.295 0.438 0.4580 0.6752 -0.4016 154SOL HW2 475 0.547 2.429 0.360 0.1730 0.5102 -0.5049 155SOL OW 476 1.115 0.754 0.104 0.3998 0.2990 0.2153 155SOL HW1 477 1.214 0.744 0.116 0.5372 -0.9381 -1.8078 155SOL HW2 478 1.092 0.738 0.008 -1.6105 1.8871 0.4331 156SOL OW 479 0.139 1.030 1.107 0.0912 -0.1068 -0.6397 156SOL HW1 480 0.091 0.944 1.090 2.0103 -1.1448 -0.8574 156SOL HW2 481 0.129 1.090 1.028 1.2318 -1.2827 -1.6799 157SOL OW 482 1.244 1.898 0.633 0.6919 -0.0393 -0.4288 157SOL HW1 483 1.287 1.961 0.696 0.1731 0.7508 -0.8616 157SOL HW2 484 1.314 1.846 0.584 1.1079 0.0286 0.0914 158SOL OW 485 0.691 0.493 1.405 -0.0300 0.3157 -0.2995 158SOL HW1 486 0.769 0.466 1.350 -0.8208 -1.3638 -0.5937 158SOL HW2 487 0.715 0.489 1.502 0.3027 0.0241 -0.3970 159SOL OW 488 1.389 1.536 1.546 0.1245 0.1471 -0.2921 159SOL HW1 489 1.384 1.563 1.642 0.7443 -0.0122 -0.2122 159SOL HW2 490 1.302 1.555 1.501 -0.4873 -0.6807 0.5350 160SOL OW 491 0.081 1.882 2.099 -0.0990 0.1099 0.0868 160SOL HW1 492 0.057 1.896 2.003 0.6242 0.8616 0.0114 160SOL HW2 493 0.003 1.844 2.148 -0.4193 -0.4277 -0.8354 161SOL OW 494 1.739 0.859 0.511 -0.4873 0.1146 0.0398 161SOL HW1 495 1.705 0.952 0.502 -0.9253 -0.1591 -1.1442 161SOL HW2 496 1.758 0.840 0.608 1.1554 1.9668 0.1011 162SOL OW 497 1.038 0.176 0.525 -0.3252 0.4549 0.5344 162SOL HW1 498 1.065 0.080 0.532 1.8387 1.1257 1.2699 162SOL HW2 499 1.019 0.213 0.616 -1.6971 0.5925 0.2112 163SOL OW 500 0.922 0.768 0.509 -0.1739 -0.2958 -0.8053 163SOL HW1 501 0.995 0.737 0.570 0.8669 1.8855 -0.9191 163SOL HW2 502 0.960 0.831 0.441 -2.4031 1.9166 -0.0143 164SOL OW 503 2.079 0.740 1.294 0.3419 -0.6340 0.0231 164SOL HW1 504 2.065 0.750 1.392 2.5239 0.3638 0.2365 164SOL HW2 505 2.126 0.654 1.275 1.7915 0.1562 0.0226 165SOL OW 506 1.712 1.557 1.142 -0.4048 0.6597 0.3824 165SOL HW1 507 1.710 1.530 1.238 -0.6301 1.8868 0.7195 165SOL HW2 508 1.745 1.651 1.134 -1.4493 0.9394 -0.6616 166SOL OW 509 0.985 1.385 0.027 -0.1720 0.2887 0.1363 166SOL HW1 510 0.988 1.396 -0.072 -0.8812 -0.2944 0.0447 166SOL HW2 511 1.051 1.447 0.070 -1.7486 2.4490 -0.5242 167SOL OW 512 0.535 1.930 1.110 0.4485 0.3660 0.6893 167SOL HW1 513 0.525 1.838 1.148 -0.5434 -0.1378 -0.7784 167SOL HW2 514 0.456 1.986 1.137 0.3523 0.3700 0.4027 168SOL OW 515 1.205 2.188 1.499 0.4008 -0.1326 -0.1717 168SOL HW1 516 1.177 2.189 1.595 -1.7145 1.8887 -0.7858 168SOL HW2 517 1.237 2.279 1.473 1.8690 -0.9184 -1.1394 169SOL OW 518 1.290 0.690 1.157 0.3798 -0.8891 0.1483 169SOL HW1 519 1.309 0.685 1.255 2.1701 -1.2878 -0.2093 169SOL HW2 520 1.277 0.785 1.130 1.6506 -0.6241 0.4516 170SOL OW 521 1.056 1.401 2.213 -0.2449 0.1771 0.0362 170SOL HW1 522 1.104 1.482 2.245 0.4601 -0.6549 1.0862 170SOL HW2 523 1.118 1.346 2.156 -1.0905 0.9923 -1.6937 171SOL OW 524 2.288 1.694 0.442 -0.1411 -0.3250 0.7225 171SOL HW1 525 2.243 1.610 0.413 1.1191 -1.0612 0.8938 171SOL HW2 526 2.369 1.709 0.385 0.3114 0.1426 1.4942 172SOL OW 527 0.172 1.092 0.535 0.2165 -0.7474 -0.1103 172SOL HW1 528 0.264 1.093 0.575 0.7406 -2.6920 -1.2580 172SOL HW2 529 0.164 1.165 0.468 0.2466 0.7470 1.4876 173SOL OW 530 0.320 1.221 1.561 0.2204 0.7453 0.0870 173SOL HW1 531 0.318 1.211 1.461 -1.1116 0.0927 0.1650 173SOL HW2 532 0.328 1.317 1.584 1.0723 0.8559 -0.6614 174SOL OW 533 1.760 2.427 0.803 -0.3505 0.3514 -0.2346 174SOL HW1 534 1.838 2.368 0.824 0.3545 1.1430 -0.5781 174SOL HW2 535 1.745 2.491 0.879 0.3393 1.2479 -0.8359 175SOL OW 536 0.690 2.265 2.457 0.0610 0.1025 -0.3972 175SOL HW1 537 0.702 2.224 2.547 1.1058 1.9503 0.3333 175SOL HW2 538 0.755 2.224 2.393 0.9562 0.4611 0.2723 176SOL OW 539 1.978 1.217 1.168 0.0348 -0.7739 -0.0889 176SOL HW1 540 1.936 1.278 1.102 -1.3804 0.2391 1.7385 176SOL HW2 541 1.914 1.198 1.242 1.6720 -1.7481 1.1058 177SOL OW 542 0.196 0.454 1.557 -0.4956 0.0367 -0.3223 177SOL HW1 543 0.214 0.450 1.459 0.0350 1.1605 -0.2723 177SOL HW2 544 0.123 0.520 1.575 -1.9617 -1.6009 -0.1400 178SOL OW 545 0.675 1.435 0.795 0.0229 -0.3526 0.3395 178SOL HW1 546 0.670 1.522 0.844 0.7913 0.6576 -1.3325 178SOL HW2 547 0.589 1.419 0.747 0.6306 0.5217 -1.0575 179SOL OW 548 1.688 0.729 0.781 0.1452 -0.9173 -0.0231 179SOL HW1 549 1.747 0.783 0.841 -0.4911 -0.8887 0.5749 179SOL HW2 550 1.636 0.663 0.836 0.3774 -1.6466 -0.6604 180SOL OW 551 1.601 0.014 1.101 -0.2713 -0.2653 -0.5539 180SOL HW1 552 1.560 0.099 1.069 0.3717 -0.3890 -1.7326 180SOL HW2 553 1.561 -0.063 1.051 0.4001 -0.5083 -0.7186 181SOL OW 554 0.476 1.153 0.547 0.4303 -0.0370 0.1370 181SOL HW1 555 0.492 1.119 0.455 0.6983 0.5133 -0.0224 181SOL HW2 556 0.514 1.089 0.614 -0.6859 -0.9434 -0.1030 182SOL OW 557 0.769 1.283 1.579 -0.0229 -0.0911 -0.7579 182SOL HW1 558 0.699 1.339 1.624 2.3597 1.9724 0.4675 182SOL HW2 559 0.843 1.342 1.546 2.2782 -2.4605 0.0701 183SOL OW 560 1.082 0.193 2.283 -0.5634 -0.3601 0.4334 183SOL HW1 561 0.985 0.208 2.298 -0.2822 0.2924 1.6904 183SOL HW2 562 1.096 0.131 2.206 -1.9951 -1.3879 1.0028 184SOL OW 563 1.674 1.142 0.499 0.3152 0.1643 -0.2389 184SOL HW1 564 1.692 1.239 0.516 0.9873 0.4289 -2.3640 184SOL HW2 565 1.613 1.132 0.420 3.2616 -1.2541 -2.3895 185SOL OW 566 1.729 0.194 0.621 0.1259 0.5546 -0.2340 185SOL HW1 567 1.641 0.229 0.587 -0.1609 -0.2053 -0.2974 185SOL HW2 568 1.727 0.189 0.720 -0.8631 -1.9347 -0.3710 186SOL OW 569 0.580 1.544 2.453 -0.2456 -0.4473 -0.1946 186SOL HW1 570 0.626 1.456 2.438 -1.6853 -1.1501 -0.6633 186SOL HW2 571 0.647 1.616 2.466 0.9580 -1.6918 0.5383 187SOL OW 572 0.497 1.065 1.706 -0.1006 -0.6666 -0.0510 187SOL HW1 573 0.546 1.009 1.639 -1.0822 -1.1864 -0.3340 187SOL HW2 574 0.438 1.131 1.659 0.4329 0.0603 0.2871 188SOL OW 575 1.807 0.163 1.931 -0.2267 -0.0716 0.4132 188SOL HW1 576 1.757 0.193 1.849 -2.1474 -0.1191 1.5695 188SOL HW2 577 1.889 0.220 1.942 0.3028 -0.3729 -1.8070 189SOL OW 578 0.437 1.195 2.413 -0.5948 0.4542 -0.1326 189SOL HW1 579 0.449 1.167 2.318 2.3114 0.0794 0.3352 189SOL HW2 580 0.510 1.258 2.439 -0.1838 -1.0610 2.4772 190SOL OW 581 0.833 1.385 2.037 0.5743 0.2878 0.4187 190SOL HW1 582 0.923 1.377 2.079 1.5086 2.6646 -1.0667 190SOL HW2 583 0.804 1.481 2.037 -1.6603 -0.3710 0.2885 191SOL OW 584 1.869 2.151 1.883 0.0017 0.0625 0.0944 191SOL HW1 585 1.861 2.090 1.805 0.6354 -1.8716 1.5185 191SOL HW2 586 1.899 2.242 1.852 -0.8755 -0.3576 -2.0101 192SOL OW 587 1.643 0.333 2.203 0.0041 0.7470 0.2980 192SOL HW1 588 1.693 0.356 2.120 -0.6924 0.5130 -0.1903 192SOL HW2 589 1.560 0.283 2.179 1.3373 -2.0103 1.3189 193SOL OW 590 2.013 1.373 2.000 0.1311 0.0119 -0.2282 193SOL HW1 591 1.951 1.304 1.960 0.9658 -1.1899 0.5391 193SOL HW2 592 2.072 1.329 2.067 0.8187 1.4574 0.1101 194SOL OW 593 0.414 0.471 2.143 0.4506 -0.2093 0.0911 194SOL HW1 594 0.356 0.549 2.168 0.8973 0.0199 0.4325 194SOL HW2 595 0.414 0.404 2.217 0.0398 -0.5488 -0.2170 195SOL OW 596 1.885 1.190 1.878 -0.2632 0.0801 0.3309 195SOL HW1 597 1.942 1.146 1.809 0.5174 0.0784 0.9634 195SOL HW2 598 1.812 1.128 1.905 -0.9413 0.3233 -0.9456 196SOL OW 599 1.126 1.669 2.346 0.1385 0.4547 0.0176 196SOL HW1 600 1.157 1.633 2.434 -0.2687 2.3656 0.9518 196SOL HW2 601 1.177 1.752 2.323 0.4449 -0.1884 -1.6928 197SOL OW 602 1.105 1.182 1.784 0.5167 0.2282 -0.1619 197SOL HW1 603 1.073 1.273 1.756 2.4226 0.6866 -0.8566 197SOL HW2 604 1.040 1.113 1.751 0.4253 1.1208 -1.9004 198SOL OW 605 1.214 1.627 1.755 -0.3865 0.2496 -0.6456 198SOL HW1 606 1.246 1.632 1.849 -0.9606 -0.2427 -0.4201 198SOL HW2 607 1.187 1.718 1.724 -1.0438 0.2658 -0.0296 199SOL OW 608 1.674 0.594 2.472 0.1209 -0.4487 -0.1907 199SOL HW1 609 1.756 0.543 2.442 -0.2875 -1.6426 0.6895 199SOL HW2 610 1.603 0.587 2.401 -0.4821 -2.4123 0.5937 200SOL OW 611 0.574 0.709 1.906 -0.4367 -0.0794 -0.3436 200SOL HW1 612 0.558 0.612 1.888 -0.5238 -0.2201 0.4535 200SOL HW2 613 0.578 0.724 2.005 -2.8151 1.1222 -0.4129 201SOL OW 614 0.977 1.730 1.946 -0.1719 0.0889 -0.1011 201SOL HW1 615 1.069 1.699 1.970 0.5262 1.0114 -1.5690 201SOL HW2 616 0.969 1.828 1.965 -0.5553 0.2034 -0.8302 202SOL OW 617 0.793 0.804 0.045 -0.1060 0.2897 0.5350 202SOL HW1 618 0.790 0.739 0.121 -1.7769 -0.3608 -0.0687 202SOL HW2 619 0.721 0.782 -0.020 2.1363 0.0386 -1.9059 203SOL OW 620 0.724 1.647 2.060 0.2066 0.1638 0.3347 203SOL HW1 621 0.817 1.674 2.037 0.4234 -0.6897 0.1841 203SOL HW2 622 0.717 1.633 2.159 0.3233 -0.0896 0.3085 204SOL OW 623 1.592 1.048 1.630 0.4685 -0.0067 -0.0954 204SOL HW1 624 1.685 1.015 1.616 0.4742 0.3164 -0.8583 204SOL HW2 625 1.592 1.148 1.632 0.1159 -0.0021 -0.2551 205SOL OW 626 0.721 1.955 2.380 0.0100 -0.7455 -0.0048 205SOL HW1 627 0.815 1.990 2.372 0.0225 -0.7870 -0.0415 205SOL HW2 628 0.677 1.959 2.291 -1.0690 2.2898 0.6189 206SOL OW 629 1.424 2.429 1.910 0.1383 0.1349 -0.0451 206SOL HW1 630 1.446 2.369 1.833 -1.5512 -1.9836 1.1055 206SOL HW2 631 1.503 2.436 1.971 0.7997 0.1912 -0.9115 207SOL OW 632 0.504 1.059 2.184 0.2180 0.1757 0.1616 207SOL HW1 633 0.602 1.077 2.185 0.6185 -1.7157 -1.3914 207SOL HW2 634 0.464 1.093 2.098 0.0209 -1.4124 -0.3948 208SOL OW 635 0.748 0.459 0.038 -0.1475 0.1272 0.5125 208SOL HW1 636 0.843 0.462 0.069 -0.2021 -0.0479 0.7034 208SOL HW2 637 0.697 0.392 0.093 -0.1588 -0.4437 -0.1880 209SOL OW 638 0.385 0.797 2.182 0.1646 0.1060 0.1421 209SOL HW1 639 0.401 0.895 2.169 1.1281 -0.1019 -0.2346 209SOL HW2 640 0.461 0.758 2.234 0.3746 -0.6826 -0.7639 210SOL OW 641 1.546 1.311 1.604 0.4725 -0.5736 -0.4556 210SOL HW1 642 1.480 1.365 1.552 0.1278 -0.2568 0.3092 210SOL HW2 643 1.639 1.344 1.584 0.2141 0.8094 0.5960 211SOL OW 644 0.519 0.164 2.115 0.2093 -0.2288 -0.4792 211SOL HW1 645 0.519 0.258 2.149 0.9944 -0.2273 -0.4773 211SOL HW2 646 0.449 0.111 2.163 -1.1432 0.6965 -1.4286 212SOL OW 647 1.066 0.436 0.441 -0.1235 -0.2671 0.0311 212SOL HW1 648 1.102 0.347 0.468 -1.4505 -0.1394 2.3107 212SOL HW2 649 1.132 0.507 0.463 0.0427 -0.4778 0.2167 213SOL OW 650 0.185 1.663 2.401 -0.1651 -0.1414 -0.5493 213SOL HW1 651 0.112 1.595 2.412 0.1385 -0.2596 0.7381 213SOL HW2 652 0.265 1.620 2.358 -0.2977 -0.3738 -0.5665 214SOL OW 653 1.256 1.930 2.296 0.0424 0.3591 0.3204 214SOL HW1 654 1.326 1.927 2.225 -0.9696 1.3628 -0.7396 214SOL HW2 655 1.295 1.966 2.381 0.9172 0.4632 -0.1302 215SOL OW 656 1.538 0.494 1.390 0.2351 -0.0628 -0.4404 215SOL HW1 657 1.630 0.477 1.352 -1.2422 -0.3843 -4.0181 215SOL HW2 658 1.473 0.431 1.347 -1.8528 0.9519 1.2293 216SOL OW 659 1.615 0.816 2.049 0.3955 0.1560 0.5655 216SOL HW1 660 1.590 0.803 1.953 -1.2186 -0.5670 1.0750 216SOL HW2 661 1.714 0.825 2.057 0.4747 0.9859 -1.2593 217SOL OW 662 0.663 0.964 1.869 0.5258 0.4876 -0.0579 217SOL HW1 663 0.605 1.017 1.807 -0.0922 0.1273 0.2108 217SOL HW2 664 0.630 0.870 1.875 1.2251 0.2365 -0.0122 218SOL OW 665 1.391 0.303 1.820 -0.0150 -0.8881 -0.0310 218SOL HW1 666 1.345 0.378 1.773 1.3974 0.1789 0.2561 218SOL HW2 667 1.355 0.295 1.913 0.4666 0.0456 0.2477 219SOL OW 668 0.604 0.318 0.228 0.0561 0.4804 0.0733 219SOL HW1 669 0.688 0.350 0.272 0.0191 1.7513 -0.7746 219SOL HW2 670 0.598 0.219 0.238 0.3234 0.6770 2.4579 220SOL OW 671 0.723 1.311 2.406 0.2732 -0.0541 -0.1402 220SOL HW1 672 0.802 1.313 2.467 0.5695 -0.2177 -0.5169 220SOL HW2 673 0.739 1.244 2.333 -0.8590 -1.1978 0.6609 221SOL OW 674 0.340 1.302 1.883 -0.1934 0.1097 -0.5651 221SOL HW1 675 0.411 1.341 1.942 -1.2015 0.7966 0.1893 221SOL HW2 676 0.268 1.369 1.867 -1.0010 -0.8037 -0.8030 222SOL OW 677 1.221 0.901 2.255 -0.2742 -0.1177 -0.0534 222SOL HW1 678 1.292 0.930 2.318 -1.2825 1.3363 0.4406 222SOL HW2 679 1.197 0.977 2.194 0.1988 -1.2912 -1.7314 223SOL OW 680 1.627 0.265 1.704 0.3555 0.1591 0.0734 223SOL HW1 681 1.551 0.288 1.764 -0.5882 -1.1368 -0.6225 223SOL HW2 682 1.595 0.208 1.628 1.4968 2.0169 -1.8401 224SOL OW 683 1.506 0.658 2.266 -0.1781 -0.1798 -0.1750 224SOL HW1 684 1.417 0.622 2.239 -0.5984 0.3182 0.5460 224SOL HW2 685 1.547 0.706 2.188 -0.9339 0.3581 -0.2451 225SOL OW 686 1.145 0.174 0.285 0.6154 0.2228 0.3696 225SOL HW1 687 1.107 0.174 0.378 0.3767 1.5188 0.2782 225SOL HW2 688 1.070 0.169 0.219 0.6676 1.5359 0.2090 226SOL OW 689 1.376 0.246 2.138 0.3071 0.1338 -0.5827 226SOL HW1 690 1.380 0.151 2.167 0.1585 0.4368 0.4287 226SOL HW2 691 1.305 0.294 2.189 1.0898 1.0458 -0.3457 227SOL OW 692 1.246 0.520 1.710 0.0439 0.0383 -0.2158 227SOL HW1 693 1.221 0.581 1.634 2.8620 0.3626 -0.8915 227SOL HW2 694 1.183 0.536 1.787 -1.4267 1.2915 -1.6508 228SOL OW 695 1.736 1.938 0.298 -0.4404 -0.7782 0.0473 228SOL HW1 696 1.809 1.914 0.234 0.4823 1.7586 0.0892 228SOL HW2 697 1.777 1.970 0.384 -1.5800 1.3280 -0.1847 229SOL OW 698 0.870 0.943 2.026 0.1184 -0.2152 -0.4010 229SOL HW1 699 0.895 0.848 2.040 1.1300 -0.0916 -1.3351 229SOL HW2 700 0.780 0.948 1.983 -1.3223 -0.6722 2.4838 230SOL OW 701 1.123 0.824 1.764 0.6168 -0.1915 0.8576 230SOL HW1 702 1.076 0.801 1.849 -0.8233 1.9113 0.6616 230SOL HW2 703 1.062 0.805 1.687 1.0810 0.0099 0.4413 231SOL OW 704 1.400 0.970 2.432 -0.6087 0.0510 -0.1493 231SOL HW1 705 1.390 0.954 2.530 -0.0343 1.6236 0.1745 231SOL HW2 706 1.493 0.947 2.404 -0.4575 0.6157 -0.1183 232SOL OW 707 1.180 0.408 2.415 -0.1073 -0.2158 -0.3743 232SOL HW1 708 1.116 0.452 2.478 1.3802 2.3292 -0.5798 232SOL HW2 709 1.140 0.324 2.379 -2.0592 -0.2599 1.8649 233SOL OW 710 1.989 0.380 1.968 0.2730 -0.7478 0.4966 233SOL HW1 711 1.990 0.413 1.874 0.6258 -1.4588 0.2518 233SOL HW2 712 2.076 0.402 2.012 0.1340 -0.4748 0.6409 234SOL OW 713 1.882 1.088 2.197 0.2499 0.5941 0.3896 234SOL HW1 714 1.837 1.055 2.279 -0.5705 -0.2980 -0.4191 234SOL HW2 715 1.831 1.167 2.160 0.0806 0.4010 0.2069 235SOL OW 716 0.001 1.937 1.806 0.4859 -0.1335 0.6111 235SOL HW1 717 0.077 2.001 1.812 1.6327 -1.3585 -0.7813 235SOL HW2 718 0.023 1.863 1.742 -3.3281 1.4636 -2.6846 236SOL OW 719 2.034 0.060 0.067 -0.1102 0.7633 0.1632 236SOL HW1 720 2.022 -0.033 0.031 0.6318 1.1361 -1.0257 236SOL HW2 721 1.946 0.108 0.064 0.0083 0.8901 -1.4015 237SOL OW 722 1.124 1.839 1.594 -0.4215 0.5460 0.0184 237SOL HW1 723 1.040 1.890 1.612 -0.1907 1.1208 -0.5219 237SOL HW2 724 1.126 1.811 1.498 -0.1116 0.3183 0.0901 238SOL OW 725 1.286 0.714 2.069 -0.6044 -0.2005 0.3028 238SOL HW1 726 1.376 0.757 2.063 -0.2558 -0.8221 1.0347 238SOL HW2 727 1.222 0.777 2.113 -0.2704 -0.1460 0.7162 239SOL OW 728 1.940 1.629 1.964 -0.0021 -0.0224 0.0586 239SOL HW1 729 1.911 1.671 2.050 -1.1473 -1.0097 0.1683 239SOL HW2 730 1.984 1.541 1.984 -0.4823 -0.3607 -0.3820 240SOL OW 731 0.557 1.380 2.013 -0.2081 0.2029 -0.4125 240SOL HW1 732 0.646 1.346 2.043 -0.7305 -0.7899 0.0515 240SOL HW2 733 0.566 1.474 1.979 0.8714 0.3767 0.3469 241SOL OW 734 0.044 2.502 2.188 -0.4031 -0.3061 -0.0520 241SOL HW1 735 0.106 2.458 2.123 -1.6444 -0.8230 -0.9179 241SOL HW2 736 -0.004 2.431 2.240 0.5545 0.1106 1.3809 242SOL OW 737 0.131 0.200 0.304 -0.1638 0.1205 -0.1423 242SOL HW1 738 0.155 0.104 0.295 -1.0720 -0.0680 -0.5006 242SOL HW2 739 0.185 0.241 0.378 0.9363 -0.4208 -0.6427 243SOL OW 740 1.099 1.080 2.050 0.8621 -0.0675 -0.3977 243SOL HW1 741 1.106 1.106 1.953 1.4384 -1.1847 -0.6616 243SOL HW2 742 1.022 1.018 2.062 0.8306 0.0203 -0.1459 244SOL OW 743 0.903 0.644 2.097 -0.2587 -0.2387 -0.2971 244SOL HW1 744 0.821 0.592 2.120 -0.5369 -0.0366 -0.8245 244SOL HW2 745 0.955 0.663 2.180 -1.3030 0.5691 0.1831 245SOL OW 746 0.773 1.043 0.222 -0.1739 -0.1500 1.1038 245SOL HW1 747 0.828 1.116 0.179 0.8355 -0.7408 1.3786 245SOL HW2 748 0.783 0.959 0.170 2.5330 -1.3688 3.4896 246SOL OW 749 0.411 1.838 1.684 -0.4560 0.4008 0.5412 246SOL HW1 750 0.491 1.892 1.656 0.2413 -0.3469 1.0898 246SOL HW2 751 0.336 1.900 1.707 -0.3491 1.0843 -0.9038 247SOL OW 752 1.093 0.548 1.940 -0.3383 0.6599 0.0949 247SOL HW1 753 1.008 0.572 1.987 0.8938 1.0536 2.1541 247SOL HW2 754 1.168 0.605 1.976 1.5442 -2.4122 1.0948 248SOL OW 755 0.369 1.578 0.156 -0.0853 0.0939 -0.1407 248SOL HW1 756 0.324 1.655 0.112 -1.7156 1.6751 4.0771 248SOL HW2 757 0.455 1.558 0.110 -0.6138 3.1164 -2.5151 249SOL OW 758 1.911 2.093 2.392 0.6025 -0.4802 0.3858 249SOL HW1 759 1.851 2.171 2.412 1.3406 -0.2522 1.6909 249SOL HW2 760 1.913 2.078 2.293 0.2377 0.9871 0.1459 250SOL OW 761 0.522 1.041 0.315 -0.2238 0.3636 0.1764 250SOL HW1 762 0.491 0.946 0.313 -0.8589 0.5964 -1.8339 250SOL HW2 763 0.614 1.047 0.276 0.0416 0.4911 0.8207 251SOL OW 764 0.775 1.614 1.462 -0.0392 0.0064 0.7384 251SOL HW1 765 0.821 1.531 1.432 -0.4058 0.1202 -0.1290 251SOL HW2 766 0.807 1.638 1.554 0.2497 -0.9491 0.8869 252SOL OW 767 1.557 2.145 2.205 0.1626 -0.2456 0.1674 252SOL HW1 768 1.563 2.121 2.108 -0.7105 1.2374 -0.2585 252SOL HW2 769 1.466 2.181 2.225 0.5536 0.0811 1.3871 253SOL OW 770 0.053 1.237 1.614 -0.4904 -0.0842 0.2871 253SOL HW1 771 0.010 1.189 1.691 -1.3551 0.8576 0.4125 253SOL HW2 772 0.148 1.209 1.605 -1.1699 -2.3060 -0.0613 254SOL OW 773 0.800 2.004 2.065 -0.1133 0.0548 0.1006 254SOL HW1 774 0.900 1.995 2.062 -0.1340 -0.4790 0.8335 254SOL HW2 775 0.776 2.100 2.076 0.2627 0.4253 -2.2249 255SOL OW 776 0.320 1.531 1.116 0.6210 -0.4518 0.2193 255SOL HW1 777 0.268 1.613 1.091 0.4003 -0.2446 1.3432 255SOL HW2 778 0.256 1.457 1.140 0.8306 0.1292 2.6669 256SOL OW 779 0.432 2.350 1.308 0.4949 -1.1435 -0.3061 256SOL HW1 780 0.450 2.310 1.219 4.1743 0.0348 -0.1519 256SOL HW2 781 0.394 2.442 1.296 -0.1876 -1.4596 -0.6251 257SOL OW 782 1.569 2.130 0.205 -0.1767 -0.3009 0.3704 257SOL HW1 783 1.626 2.147 0.125 -0.3154 -0.1802 0.2956 257SOL HW2 784 1.608 2.055 0.258 -0.2437 -0.5798 0.0308 258SOL OW 785 1.284 2.119 0.414 -0.1206 -0.4621 0.0119 258SOL HW1 786 1.370 2.162 0.385 -1.0214 0.3395 -1.5490 258SOL HW2 787 1.282 2.111 0.513 1.2994 0.5221 0.1272 259SOL OW 788 0.860 2.374 1.705 0.1549 -0.3514 0.1793 259SOL HW1 789 0.857 2.369 1.805 0.3787 -0.4950 0.1786 259SOL HW2 790 0.945 2.333 1.672 0.5255 0.5693 -0.0086 260SOL OW 791 1.117 1.641 0.412 -0.2434 -0.5319 -0.2168 260SOL HW1 792 1.033 1.669 0.458 -0.7765 -2.2297 -0.1253 260SOL HW2 793 1.172 1.586 0.474 1.2369 1.0955 -0.0743 261SOL OW 794 1.456 2.253 1.707 0.5612 -0.1888 0.2258 261SOL HW1 795 1.416 2.162 1.706 -0.2954 0.1821 0.7491 261SOL HW2 796 1.513 2.265 1.625 -1.5082 -0.2317 -1.2243 262SOL OW 797 0.763 1.363 0.373 -0.2582 -0.0720 0.0983 262SOL HW1 798 0.833 1.330 0.436 0.4282 -0.2809 -0.7547 262SOL HW2 799 0.672 1.349 0.412 0.0679 -2.1663 0.1293 263SOL OW 800 0.222 2.383 1.999 -0.3363 -0.5116 0.0827 263SOL HW1 801 0.266 2.461 1.954 -1.3594 2.2178 3.7053 263SOL HW2 802 0.291 2.314 2.020 0.9139 0.3209 -1.2069 264SOL OW 803 1.156 0.693 0.628 -0.0935 -0.1220 0.0505 264SOL HW1 804 1.227 0.687 0.698 0.8225 -1.1045 -0.9604 264SOL HW2 805 1.197 0.685 0.538 -1.7343 -2.9957 -0.4798 265SOL OW 806 1.672 1.913 2.291 -0.4082 -0.4768 -0.6471 265SOL HW1 807 1.645 1.863 2.373 1.0269 -1.4932 -0.7763 265SOL HW2 808 1.644 2.009 2.299 0.0024 -0.5035 1.1377 266SOL OW 809 0.969 0.404 1.747 0.0392 0.4591 0.1643 266SOL HW1 810 1.010 0.438 1.832 -0.4346 0.6695 0.3085 266SOL HW2 811 0.888 0.458 1.725 -0.0453 0.1731 -0.2317 267SOL OW 812 0.914 2.071 0.693 0.3930 0.3743 0.1199 267SOL HW1 813 0.931 2.107 0.602 3.2380 -0.0467 0.4643 267SOL HW2 814 0.923 1.971 0.692 1.6650 0.4687 1.1040 268SOL OW 815 0.379 0.099 1.794 -0.0950 0.2946 -0.0010 268SOL HW1 816 0.460 0.072 1.846 -0.9120 0.9789 1.6766 268SOL HW2 817 0.400 0.180 1.739 0.0066 1.2608 1.4427 269SOL OW 818 1.511 1.786 0.029 0.1843 -0.2625 0.1466 269SOL HW1 819 1.541 1.738 0.112 -0.7854 1.0910 1.2956 269SOL HW2 820 1.454 1.864 0.055 2.3055 1.9407 -1.6245 270SOL OW 821 1.636 0.104 1.490 -0.5641 -0.2349 0.5679 270SOL HW1 822 1.555 0.133 1.439 0.1888 0.4839 -0.2253 270SOL HW2 823 1.650 0.006 1.478 0.0517 0.0682 -1.2522 271SOL OW 824 0.044 1.744 0.291 -0.0457 0.2260 -0.7158 271SOL HW1 825 0.109 1.687 0.340 0.4996 0.5293 -1.0856 271SOL HW2 826 0.093 1.812 0.236 -0.6822 0.8702 -0.4962 272SOL OW 827 1.124 2.389 0.607 0.2673 0.6223 0.2229 272SOL HW1 828 1.130 2.342 0.694 -0.2310 1.2202 0.5884 272SOL HW2 829 1.215 2.398 0.566 0.0994 -2.5616 -0.8787 273SOL OW 830 1.249 1.500 0.579 0.0715 0.3014 0.0328 273SOL HW1 831 1.253 1.514 0.678 1.4584 3.4764 -0.4371 273SOL HW2 832 1.342 1.497 0.542 -0.4928 3.1667 -1.6872 274SOL OW 833 1.028 0.132 1.749 0.5677 -0.1366 0.1025 274SOL HW1 834 0.996 0.225 1.735 -0.1725 -0.4097 -0.0396 274SOL HW2 835 0.951 0.069 1.742 0.9584 -0.7034 0.8051 275SOL OW 836 0.530 1.952 0.113 0.3625 0.6108 -0.1039 275SOL HW1 837 0.604 1.951 0.046 -0.0831 -1.3983 -0.5727 275SOL HW2 838 0.556 1.897 0.193 -0.9229 -0.7191 -0.5982 276SOL OW 839 0.782 0.007 1.407 -0.4321 -0.0377 0.3114 276SOL HW1 840 0.856 0.033 1.470 0.4430 0.5774 -0.9680 276SOL HW2 841 0.776 0.073 1.333 -1.7686 -0.5184 -0.0260 277SOL OW 842 1.992 2.083 1.450 0.4656 0.1726 0.4294 277SOL HW1 843 1.949 2.051 1.534 -0.0658 -1.6890 -0.5086 277SOL HW2 844 1.940 2.048 1.371 0.7873 2.1124 -0.6576 278SOL OW 845 0.765 0.047 0.811 -0.5302 -0.3928 0.8231 278SOL HW1 846 0.768 -0.052 0.800 -1.4340 -0.3378 0.0621 278SOL HW2 847 0.745 0.090 0.723 -3.5957 0.2993 1.8341 279SOL OW 848 0.108 2.030 0.954 -0.4477 -0.0052 0.7472 279SOL HW1 849 0.171 2.085 0.899 -1.8635 1.2979 0.4021 279SOL HW2 850 0.086 2.079 1.038 -1.7472 -0.0200 0.4263 280SOL OW 851 2.299 1.046 2.216 0.4435 0.1481 -0.3424 280SOL HW1 852 2.378 1.016 2.162 -0.9098 -3.0513 -0.6576 280SOL HW2 853 2.256 0.966 2.258 -0.8516 2.1974 2.2902 281SOL OW 854 0.278 1.647 0.410 -0.1462 0.6723 -0.8004 281SOL HW1 855 0.299 1.625 0.315 -0.0884 0.3121 -0.7043 281SOL HW2 856 0.348 1.606 0.470 0.5360 1.9677 -0.6950 282SOL OW 857 0.815 0.271 2.328 -0.1812 -0.0018 0.2274 282SOL HW1 858 0.794 0.338 2.399 -1.3511 -1.3679 1.2035 282SOL HW2 859 0.803 0.312 2.238 -0.5795 1.1743 0.8130 283SOL OW 860 0.246 1.583 0.715 0.0600 -0.2348 -0.1960 283SOL HW1 861 0.325 1.643 0.725 -0.6109 1.2033 -3.1852 283SOL HW2 862 0.180 1.603 0.788 -0.1345 2.6658 -1.1163 284SOL OW 863 0.985 1.992 1.153 -0.0937 0.4184 -0.4602 284SOL HW1 864 0.897 1.997 1.106 -1.6700 -2.1849 2.1660 284SOL HW2 865 1.052 1.945 1.094 -1.6162 -1.3907 -0.7718 285SOL OW 866 1.182 1.895 0.265 -0.3846 0.1857 -0.6051 285SOL HW1 867 1.159 1.828 0.335 -1.7636 1.4508 0.1739 285SOL HW2 868 1.224 1.975 0.307 0.8407 -0.0012 -1.4759 286SOL OW 869 0.371 2.193 0.128 -0.1114 -0.0424 -0.3687 286SOL HW1 870 0.360 2.164 0.223 -0.6487 0.8798 -0.1415 286SOL HW2 871 0.439 2.135 0.083 1.3133 0.5317 1.0191 287SOL OW 872 0.757 2.031 0.982 0.0817 -0.0100 0.6859 287SOL HW1 873 0.726 2.097 0.913 -0.1925 -0.4811 0.3552 287SOL HW2 874 0.684 1.966 1.000 0.0678 0.2570 1.6035 288SOL OW 875 1.091 2.250 0.832 0.2542 0.7582 0.0923 288SOL HW1 876 1.031 2.175 0.802 2.0556 -0.3328 -0.7944 288SOL HW2 877 1.060 2.283 0.921 -0.6764 -0.9022 0.4009 289SOL OW 878 0.328 2.430 0.577 -0.3200 -0.2694 0.0198 289SOL HW1 879 0.353 2.507 0.636 -1.9798 0.0949 0.2480 289SOL HW2 880 0.409 2.401 0.525 0.5944 0.8826 0.7765 290SOL OW 881 0.973 2.256 1.077 -0.1714 0.0772 -0.5441 290SOL HW1 882 0.875 2.274 1.091 -0.9520 -2.3208 -2.6860 290SOL HW2 883 0.997 2.168 1.118 0.3610 -0.8273 -2.7394 291SOL OW 884 0.522 1.623 1.862 0.0701 -0.3316 0.5934 291SOL HW1 885 0.480 1.708 1.830 -0.4709 -0.5355 0.7539 291SOL HW2 886 0.597 1.644 1.924 0.8569 0.0596 -0.4792 292SOL OW 887 1.471 1.781 0.478 -0.2913 0.0474 0.2775 292SOL HW1 888 1.488 1.838 0.397 -0.7505 -0.7463 -0.3897 292SOL HW2 889 1.532 1.809 0.552 0.5913 0.3648 -0.5535 293SOL OW 890 0.612 2.311 1.556 -0.3912 -0.2627 0.3548 293SOL HW1 891 0.603 2.345 1.462 -3.1507 -0.8402 0.3841 293SOL HW2 892 0.702 2.336 1.592 0.0982 1.3208 -1.8992 294SOL OW 893 0.716 2.243 0.809 -0.0832 0.8621 -0.1804 294SOL HW1 894 0.781 2.189 0.755 -0.2651 -2.1563 2.5366 294SOL HW2 895 0.623 2.225 0.777 -0.1514 -0.5369 0.7760 295SOL OW 896 0.288 1.306 0.136 0.4372 -0.0930 0.8802 295SOL HW1 897 0.349 1.252 0.079 -0.2425 0.0811 -0.0218 295SOL HW2 898 0.322 1.400 0.143 0.2549 0.0164 0.3386 296SOL OW 899 1.461 1.549 2.360 0.0644 -0.3958 0.4802 296SOL HW1 900 1.548 1.540 2.312 0.7877 0.4847 1.6150 296SOL HW2 901 1.458 1.636 2.410 -2.6195 0.8810 -1.8387 297SOL OW 902 1.939 1.892 0.129 -0.5708 -0.1936 -0.0441 297SOL HW1 903 1.931 1.939 0.041 -2.0077 1.2834 0.8532 297SOL HW2 904 2.007 1.819 0.122 2.1415 2.3870 -1.3026 298SOL OW 905 0.338 0.166 0.741 0.6833 -0.5701 0.5040 298SOL HW1 906 0.386 0.252 0.725 -0.3200 -0.2356 -0.6415 298SOL HW2 907 0.324 0.154 0.840 -1.2357 1.6732 0.5194 299SOL OW 908 0.317 2.266 2.321 0.2874 -0.3877 -0.2432 299SOL HW1 909 0.242 2.204 2.301 1.7722 -1.6489 -1.9503 299SOL HW2 910 0.358 2.242 2.409 0.2271 -1.1969 -0.4363 300SOL OW 911 1.325 2.410 1.442 -0.5746 -1.0643 -0.0467 300SOL HW1 912 1.315 2.472 1.519 -2.0978 2.3274 -2.9149 300SOL HW2 913 1.418 2.375 1.439 0.7169 2.2554 0.7119 301SOL OW 914 1.269 -0.006 0.869 0.2706 -0.1113 -0.2080 301SOL HW1 915 1.170 0.008 0.866 0.2677 -0.0921 -0.0540 301SOL HW2 916 1.315 0.083 0.866 0.3486 -0.2114 -2.6810 302SOL OW 917 1.653 1.687 0.238 0.1416 -0.1512 0.2297 302SOL HW1 918 1.714 1.609 0.225 0.8395 0.3800 0.3216 302SOL HW2 919 1.706 1.767 0.265 -0.3543 0.8709 -1.8148 303SOL OW 920 0.246 1.911 0.468 0.1234 0.4015 0.1569 303SOL HW1 921 0.155 1.921 0.508 0.9677 0.6437 2.0194 303SOL HW2 922 0.266 1.814 0.454 -0.5130 0.3569 -0.4985 304SOL OW 923 0.312 0.075 2.313 -0.1597 0.1709 -0.1440 304SOL HW1 924 0.213 0.073 2.303 -0.1462 0.6812 -0.3657 304SOL HW2 925 0.345 -0.018 2.330 -0.4252 -0.3738 -2.4843 305SOL OW 926 1.021 2.322 2.377 0.6664 -0.4911 -0.5536 305SOL HW1 927 0.997 2.236 2.421 1.9370 0.1984 1.5378 305SOL HW2 928 1.025 2.395 2.446 0.7982 0.9880 -2.1086 306SOL OW 929 1.606 1.802 0.695 0.6883 -0.1769 -0.0602 306SOL HW1 930 1.664 1.721 0.685 -0.6914 -1.1864 0.1111 306SOL HW2 931 1.565 1.803 0.786 1.5306 1.2677 0.3098 307SOL OW 932 1.876 1.515 0.224 -0.0639 -0.0260 -0.1396 307SOL HW1 933 1.896 1.425 0.262 1.3232 1.2600 2.2227 307SOL HW2 934 1.956 1.574 0.234 -0.4616 1.0626 -2.9855 308SOL OW 935 0.380 2.311 1.008 -0.2530 -0.9174 -0.2914 308SOL HW1 936 0.351 2.285 0.916 1.5177 -0.9179 -0.8531 308SOL HW2 937 0.348 2.242 1.073 -0.2201 -1.7080 -1.0939 309SOL OW 938 0.451 1.774 0.808 0.8110 -0.6452 -0.2272 309SOL HW1 939 0.396 1.756 0.890 0.2180 -1.6921 -0.8487 309SOL HW2 940 0.548 1.766 0.830 0.6580 -0.7029 0.4237 310SOL OW 941 1.530 1.798 1.731 -0.6852 0.1125 0.1833 310SOL HW1 942 1.523 1.712 1.781 -0.6456 0.2661 0.4530 310SOL HW2 943 1.570 1.781 1.640 -0.1576 -0.0696 0.4504 311SOL OW 944 0.965 2.322 1.964 -0.5007 -0.0901 0.1106 311SOL HW1 945 0.902 2.304 2.039 0.6801 -1.9317 0.6933 311SOL HW2 946 1.032 2.391 1.992 -1.4546 0.9031 -0.0539 312SOL OW 947 1.734 2.398 0.360 -0.1595 0.2103 0.5712 312SOL HW1 948 1.682 2.470 0.314 -1.0097 -1.2026 -0.7038 312SOL HW2 949 1.799 2.358 0.296 1.8218 1.2822 1.8763 313SOL OW 950 0.807 2.445 2.241 -0.1564 0.3099 0.1841 313SOL HW1 951 0.812 2.544 2.251 0.4414 0.2179 0.8550 313SOL HW2 952 0.884 2.403 2.288 0.7216 -0.3715 -1.8339 314SOL OW 953 0.955 1.715 0.955 -0.2927 -0.0203 -0.0649 314SOL HW1 954 0.957 1.752 0.862 -1.1705 -1.9667 -0.8514 314SOL HW2 955 1.028 1.758 1.008 0.2198 1.1058 -1.6372 315SOL OW 956 2.026 1.708 1.434 0.0110 -0.9267 0.4122 315SOL HW1 957 2.048 1.611 1.445 -0.5636 -0.8800 2.0435 315SOL HW2 958 1.991 1.744 1.521 -0.9475 0.4294 -0.5326 316SOL OW 959 2.198 2.211 1.781 0.1392 0.3014 0.1965 316SOL HW1 960 2.115 2.267 1.783 0.7186 1.1377 0.5217 316SOL HW2 961 2.273 2.260 1.824 1.0438 -0.0925 -0.9234 317SOL OW 962 2.457 2.064 0.045 -0.0935 0.6309 -0.2460 317SOL HW1 963 2.513 1.992 0.085 0.1001 1.0514 0.2498 317SOL HW2 964 2.365 2.059 0.082 0.1731 1.2326 0.5319 318SOL OW 965 0.718 2.323 1.079 0.5459 0.7062 0.6161 318SOL HW1 966 0.699 2.274 0.995 1.7574 0.4382 0.4917 318SOL HW2 967 0.635 2.370 1.111 -0.7720 -1.9507 1.1015 319SOL OW 968 1.357 -0.010 0.460 -0.1390 -0.1579 0.1144 319SOL HW1 969 1.383 -0.040 0.368 -1.5538 0.9287 -0.6492 319SOL HW2 970 1.401 0.077 0.480 -0.9873 0.3209 -0.1023 320SOL OW 971 0.951 1.588 1.220 0.0746 0.0908 -0.2747 320SOL HW1 972 0.991 1.548 1.137 -1.6563 1.0183 -1.5738 320SOL HW2 973 0.860 1.625 1.199 -0.9384 -0.8395 2.3389 321SOL OW 974 0.947 1.796 0.130 -0.2413 -0.3910 -0.1195 321SOL HW1 975 1.026 1.833 0.179 -1.9753 2.1133 0.8196 321SOL HW2 976 0.919 1.711 0.174 2.2366 -1.6084 -0.7969 322SOL OW 977 0.989 2.198 0.476 0.3455 0.3619 -0.2714 322SOL HW1 978 1.066 2.147 0.435 0.0448 -0.5317 0.2697 322SOL HW2 979 1.021 2.287 0.506 1.1253 0.0811 -0.2515 323SOL OW 980 0.984 1.811 0.694 0.6747 -0.3345 -0.2012 323SOL HW1 981 1.075 1.832 0.658 -0.9887 1.4355 -3.5228 323SOL HW2 982 0.939 1.745 0.634 -0.3517 -0.9766 1.2734 324SOL OW 983 1.978 2.403 1.816 -0.5410 0.2022 0.0377 324SOL HW1 984 1.934 2.459 1.746 0.0272 0.4625 -0.1073 324SOL HW2 985 2.022 2.462 1.884 0.9990 -0.0858 -0.7064 325SOL OW 986 0.212 1.875 0.093 0.3420 -0.4671 0.4626 325SOL HW1 987 0.212 1.810 0.017 0.9895 1.6842 -1.4125 325SOL HW2 988 0.301 1.919 0.099 -0.1625 0.4246 1.5632 326SOL OW 989 1.158 0.059 1.980 0.1156 0.3596 -0.3185 326SOL HW1 990 1.250 0.023 1.962 -0.4420 -0.7773 -0.9728 326SOL HW2 991 1.116 0.084 1.893 -0.4241 0.2923 -0.0751 327SOL OW 992 1.345 1.990 1.706 0.4566 0.8013 -0.6847 327SOL HW1 993 1.267 1.971 1.646 0.6149 -1.5907 -0.1516 327SOL HW2 994 1.402 1.909 1.713 1.7736 1.8442 0.7496 328SOL OW 995 0.873 1.964 1.760 0.0832 0.3037 0.1805 328SOL HW1 996 0.803 1.970 1.831 -0.1580 -1.2846 0.0975 328SOL HW2 997 0.835 1.995 1.673 -0.0693 0.8464 0.4377 329SOL OW 998 2.377 2.190 0.526 -0.2885 -0.1793 -0.0533 329SOL HW1 999 2.439 2.265 0.551 -0.0005 0.2174 -1.9169 329SOL HW2 1000 2.287 2.207 0.565 -0.5202 1.7018 -1.3523 330SOL OW 1001 0.551 1.410 1.688 0.0868 -0.2899 0.2656 330SOL HW1 1002 0.597 1.489 1.728 1.3397 -0.6456 -0.4768 330SOL HW2 1003 0.482 1.376 1.753 1.0687 0.0560 1.5089 331SOL OW 1004 0.988 2.037 2.414 0.5021 0.1383 -0.1807 331SOL HW1 1005 1.044 1.991 2.345 -1.7283 2.4264 -3.5963 331SOL HW2 1006 0.945 1.969 2.473 -0.0073 -2.0020 -2.9745 332SOL OW 1007 0.724 2.262 2.071 0.5959 0.0691 -0.2408 332SOL HW1 1008 0.640 2.275 2.018 1.1690 -0.0176 -1.1735 332SOL HW2 1009 0.734 2.338 2.135 -0.5492 -0.2718 0.3686 333SOL OW 1010 1.439 2.455 2.244 0.1628 -0.3982 0.1016 333SOL HW1 1011 1.372 2.381 2.236 -0.2618 -0.0339 0.2971 333SOL HW2 1012 1.511 2.441 2.176 -0.2906 -0.5989 -0.3433 334SOL OW 1013 1.415 2.351 0.219 -0.0722 0.1073 0.2292 334SOL HW1 1014 1.451 2.414 0.150 -1.6632 -0.5379 -1.2182 334SOL HW2 1015 1.469 2.267 0.218 0.0424 0.1817 -0.0879 335SOL OW 1016 1.294 2.104 1.952 0.2186 0.2298 -0.2964 335SOL HW1 1017 1.318 2.079 1.858 -0.2432 -1.8830 0.1237 335SOL HW2 1018 1.357 2.058 2.016 -0.0076 0.9656 0.4630 336SOL OW 1019 0.429 0.321 2.357 -0.0322 0.0866 -0.6709 336SOL HW1 1020 0.379 0.235 2.358 0.6369 -0.2954 1.2712 336SOL HW2 1021 0.421 0.365 2.447 -1.0642 2.4432 -1.9102 337SOL OW 1022 0.610 2.014 1.537 -0.1384 -0.7920 0.1955 337SOL HW1 1023 0.604 2.114 1.536 -0.7479 -0.8397 -1.4093 337SOL HW2 1024 0.700 1.986 1.504 -0.2060 -0.7987 0.0179 338SOL OW 1025 2.325 1.792 2.224 0.0882 0.6964 0.1254 338SOL HW1 1026 2.325 1.797 2.324 -0.3500 1.9083 0.0730 338SOL HW2 1027 2.288 1.704 2.195 -0.1745 0.5066 1.0266 339SOL OW 1028 0.876 0.110 0.171 0.2288 0.3332 0.4763 339SOL HW1 1029 0.849 0.017 0.196 -0.3968 0.6126 0.8464 339SOL HW2 1030 0.811 0.147 0.104 0.7110 0.3574 0.0118 340SOL OW 1031 2.333 2.344 2.368 0.1712 0.2136 -0.2041 340SOL HW1 1032 2.343 2.255 2.411 0.8521 -0.2747 -1.3804 340SOL HW2 1033 2.341 2.416 2.438 -0.0968 -0.6232 0.6890 341SOL OW 1034 2.471 0.208 0.068 -0.4668 0.1485 -0.6598 341SOL HW1 1035 2.530 0.200 0.148 -0.4968 0.6613 -0.5882 341SOL HW2 1036 2.403 0.134 0.070 -0.6955 0.3746 -0.0269 342SOL OW 1037 1.073 1.982 2.066 0.3169 -0.0715 0.5393 342SOL HW1 1038 1.122 1.939 2.142 2.3184 1.6563 0.2685 342SOL HW2 1039 1.138 2.032 2.008 -1.3819 -0.1535 -1.4920 343SOL OW 1040 0.871 2.291 0.226 -0.2222 -0.7186 0.4463 343SOL HW1 1041 0.960 2.329 0.202 0.2006 -0.0210 2.9895 343SOL HW2 1042 0.885 2.211 0.285 -1.2690 -0.6433 0.7925 344SOL OW 1043 1.071 2.162 1.751 -0.3130 0.2174 0.6990 344SOL HW1 1044 1.033 2.070 1.758 -1.2176 0.6194 1.1175 344SOL HW2 1045 1.049 2.214 1.834 1.1172 0.4702 0.9310 345SOL OW 1046 1.295 2.241 2.207 -0.2921 0.3886 0.3238 345SOL HW1 1047 1.226 2.211 2.273 0.0975 -1.7257 -0.2189 345SOL HW2 1048 1.252 2.258 2.118 -0.2966 0.1631 0.2823 346SOL OW 1049 1.814 0.189 2.384 0.6127 -0.4643 -0.1154 346SOL HW1 1050 1.873 0.269 2.396 2.7764 -1.6449 -2.5363 346SOL HW2 1051 1.745 0.208 2.314 0.4926 -0.3632 0.0300 347SOL OW 1052 1.901 0.006 1.181 -0.0377 0.1990 0.3416 347SOL HW1 1053 1.941 -0.014 1.091 -1.5917 -3.7864 0.4456 347SOL HW2 1054 1.805 0.030 1.169 0.2642 1.6007 0.7665 348SOL OW 1055 1.838 0.264 0.370 -0.0546 0.4702 -0.2398 348SOL HW1 1056 1.780 0.230 0.296 1.4985 -0.9724 -0.8288 348SOL HW2 1057 1.819 0.213 0.454 0.9143 -0.5669 -0.6374 349SOL OW 1058 0.558 0.988 0.737 -0.5022 -0.4767 0.7609 349SOL HW1 1059 0.552 0.984 0.837 -0.2241 -0.6086 0.7713 349SOL HW2 1060 0.474 0.952 0.698 -1.5838 1.7256 0.9882 350SOL OW 1061 0.022 1.484 0.546 -0.4916 0.5221 -0.5678 350SOL HW1 1062 0.110 1.501 0.591 -0.7025 -0.1147 0.1038 350SOL HW2 1063 0.036 1.427 0.466 -0.2353 0.8125 -0.7319 351SOL OW 1064 2.277 0.272 1.787 0.5312 -0.4627 0.1404 351SOL HW1 1065 2.274 0.196 1.852 -1.3914 0.1490 0.7687 351SOL HW2 1066 2.184 0.294 1.757 0.9065 2.6823 1.1928 352SOL OW 1067 1.355 1.991 0.074 0.5398 0.2248 0.3621 352SOL HW1 1068 1.422 2.044 0.125 0.9043 -0.3834 0.5159 352SOL HW2 1069 1.284 1.957 0.136 0.8502 -0.3111 0.4243 353SOL OW 1070 2.121 1.261 2.222 -0.1745 -0.4149 0.8054 353SOL HW1 1071 2.042 1.204 2.246 0.2475 -1.2004 0.3610 353SOL HW2 1072 2.199 1.202 2.203 -0.1764 0.2482 -1.3137 354SOL OW 1073 2.325 1.288 0.220 -0.0277 0.1941 0.6147 354SOL HW1 1074 2.289 1.326 0.134 1.0424 -0.5002 -0.1428 354SOL HW2 1075 2.311 1.189 0.221 0.6795 0.0956 0.8857 355SOL OW 1076 2.150 0.048 0.299 0.3228 -0.1232 0.5087 355SOL HW1 1077 2.110 0.067 0.210 1.2603 -0.9646 -0.0970 355SOL HW2 1078 2.077 0.038 0.367 -0.3119 2.7458 0.2929 356SOL OW 1079 1.604 0.807 1.769 -0.0644 0.0131 0.3030 356SOL HW1 1080 1.549 0.742 1.716 1.3328 -1.6933 0.9129 356SOL HW2 1081 1.587 0.900 1.737 -1.9565 -0.6720 -0.7041 357SOL OW 1082 2.158 0.773 1.564 0.2704 0.1498 -0.1483 357SOL HW1 1083 2.243 0.825 1.560 -0.2146 0.8596 -1.3518 357SOL HW2 1084 2.153 0.725 1.651 1.5631 0.6869 0.2336 358SOL OW 1085 1.401 0.253 1.428 -0.2580 -0.1313 -0.4160 358SOL HW1 1086 1.359 0.232 1.516 0.8454 0.9738 0.3877 358SOL HW2 1087 1.361 0.195 1.356 0.8538 -3.1180 1.3025 359SOL OW 1088 1.928 0.824 0.317 0.1731 0.2995 -0.1788 359SOL HW1 1089 1.956 0.736 0.280 -1.0142 0.0839 -0.5650 359SOL HW2 1090 1.855 0.810 0.384 0.2449 0.9569 0.0357 360SOL OW 1091 2.295 1.634 1.333 0.4287 0.3839 0.1485 360SOL HW1 1092 2.296 1.600 1.239 2.0094 -0.4518 0.4578 360SOL HW2 1093 2.214 1.600 1.381 -0.2522 0.6213 -0.8318 361SOL OW 1094 0.501 0.050 0.230 -0.3607 0.0898 -0.1581 361SOL HW1 1095 0.402 0.047 0.212 -0.5503 -1.4030 1.1302 361SOL HW2 1096 0.551 0.047 0.144 -1.4688 2.1237 -0.8841 362SOL OW 1097 2.101 1.950 0.745 -0.4182 -0.2914 0.3314 362SOL HW1 1098 2.194 1.976 0.771 -0.2337 -0.6590 0.0426 362SOL HW2 1099 2.036 2.015 0.784 -0.2284 -1.3804 2.5545 363SOL OW 1100 2.319 0.221 0.404 -0.1903 0.1861 -0.5579 363SOL HW1 1101 2.257 0.153 0.365 -0.4478 -0.1633 0.4508 363SOL HW2 1102 2.407 0.218 0.356 -0.6552 0.0782 -1.4101 364SOL OW 1103 2.130 1.464 1.444 0.0324 -0.3390 -0.1721 364SOL HW1 1104 2.137 1.368 1.417 -0.9432 -0.3395 -0.4430 364SOL HW2 1105 2.170 1.476 1.535 0.3037 -0.9735 -0.2039 365SOL OW 1106 2.168 0.508 1.199 0.2727 -0.2004 0.3924 365SOL HW1 1107 2.097 0.438 1.207 0.6328 -0.4959 1.0710 365SOL HW2 1108 2.250 0.478 1.248 0.0777 1.1308 1.5769 366SOL OW 1109 2.090 1.564 1.013 0.4177 -0.7587 0.0360 366SOL HW1 1110 2.100 1.600 0.920 -0.9913 -1.3189 -0.3353 366SOL HW2 1111 2.008 1.507 1.018 0.9770 -1.4589 1.3978 367SOL OW 1112 1.965 1.742 1.173 -0.4132 -0.1686 0.3674 367SOL HW1 1113 2.049 1.729 1.120 -0.2799 1.5311 0.1597 367SOL HW2 1114 1.984 1.726 1.270 0.3345 1.0331 0.4208 368SOL OW 1115 2.177 0.684 0.560 0.4315 -0.1155 0.4039 368SOL HW1 1116 2.171 0.596 0.514 -1.4253 0.0917 0.2260 368SOL HW2 1117 2.183 0.757 0.492 0.3228 0.0095 0.5275 369SOL OW 1118 2.186 2.136 0.010 0.0267 0.1960 -0.6067 369SOL HW1 1119 2.157 2.170 0.099 -0.0286 -2.8100 0.5651 369SOL HW2 1120 2.106 2.110 -0.044 0.1130 0.8454 -1.0482 370SOL OW 1121 0.113 2.236 1.185 -0.2936 0.5212 0.6852 370SOL HW1 1122 0.033 2.229 1.244 -2.0671 1.4138 -1.5416 370SOL HW2 1123 0.099 2.311 1.119 1.9201 0.0162 -0.3939 371SOL OW 1124 1.865 2.420 2.263 -0.2074 0.2007 -0.2933 371SOL HW1 1125 1.953 2.384 2.232 0.7422 -0.2356 2.7442 371SOL HW2 1126 1.877 2.515 2.294 -1.1449 0.6614 -1.3094 372SOL OW 1127 0.350 1.172 0.901 0.0625 0.9708 0.2582 372SOL HW1 1128 0.401 1.087 0.916 -0.6965 0.4244 -0.2791 372SOL HW2 1129 0.403 1.249 0.937 1.4427 0.4449 -0.6393 373SOL OW 1130 1.800 0.481 1.666 0.4179 -0.3942 0.3633 373SOL HW1 1131 1.765 0.566 1.706 0.4246 -0.0206 -0.4342 373SOL HW2 1132 1.731 0.410 1.673 0.7744 -0.6009 1.9472 374SOL OW 1133 2.071 0.637 0.930 0.1221 0.1866 -0.0653 374SOL HW1 1134 2.119 0.630 1.017 -1.8120 -0.4993 0.9623 374SOL HW2 1135 2.100 0.563 0.869 -0.2522 -0.7336 0.8689 375SOL OW 1136 2.249 1.583 2.090 -0.5083 0.3338 0.1416 375SOL HW1 1137 2.324 1.524 2.060 -0.6318 0.6809 -0.8636 375SOL HW2 1138 2.166 1.528 2.103 0.1221 -0.1860 2.0556 376SOL OW 1139 2.027 1.430 1.731 0.3200 -0.0384 -0.2472 376SOL HW1 1140 2.114 1.469 1.702 0.6490 -0.2389 0.4814 376SOL HW2 1141 2.021 1.431 1.830 -0.2012 -0.7002 -0.2680 377SOL OW 1142 0.290 0.355 0.471 0.6168 -0.5266 0.0097 377SOL HW1 1143 0.361 0.360 0.543 -0.4466 -0.8743 1.0877 377SOL HW2 1144 0.245 0.444 0.464 1.6018 -0.1166 -1.1274 378SOL OW 1145 2.115 0.416 0.746 -0.5798 -0.4277 -0.0387 378SOL HW1 1146 2.036 0.449 0.693 -2.1410 0.3338 2.6835 378SOL HW2 1147 2.194 0.406 0.686 -2.4624 -0.1200 -2.6069 379SOL OW 1148 0.088 1.220 0.915 0.3364 0.2799 0.1203 379SOL HW1 1149 0.179 1.217 0.873 1.3407 0.3226 2.2403 379SOL HW2 1150 0.096 1.255 1.009 -2.0788 1.8527 -0.2267 380SOL OW 1151 2.225 0.529 2.080 0.0577 -0.6475 -0.3409 380SOL HW1 1152 2.237 0.454 2.144 -0.3891 -1.3213 -1.0486 380SOL HW2 1153 2.308 0.586 2.080 -0.7401 0.5434 2.3484 381SOL OW 1154 2.293 0.033 1.647 -0.2322 0.5817 0.1066 381SOL HW1 1155 2.291 0.127 1.682 1.8630 0.9447 -0.6931 381SOL HW2 1156 2.381 -0.009 1.670 -1.6212 -1.5965 1.4970 382SOL OW 1157 2.465 0.613 1.612 0.4063 -0.1556 -0.6664 382SOL HW1 1158 2.459 0.591 1.710 -1.6980 1.9814 -0.2854 382SOL HW2 1159 2.455 0.712 1.600 -1.5121 -0.6357 -3.2013 383SOL OW 1160 2.321 1.044 1.257 0.3448 0.0973 0.2842 383SOL HW1 1161 2.416 1.018 1.236 -0.0825 0.0749 -1.6615 383SOL HW2 1162 2.292 1.115 1.194 -0.9866 0.0365 0.8249 384SOL OW 1163 1.572 1.606 0.923 0.1738 0.0875 -0.1555 384SOL HW1 1164 1.620 1.570 1.003 -1.5535 -0.8624 0.4761 384SOL HW2 1165 1.626 1.588 0.841 1.7080 0.5882 0.7356 385SOL OW 1166 1.666 2.246 2.445 -0.2904 0.1483 0.6452 385SOL HW1 1167 1.707 2.334 2.470 -0.9775 0.6151 0.1292 385SOL HW2 1168 1.609 2.257 2.364 -0.6049 -0.7153 0.7429 386SOL OW 1169 2.187 0.985 1.930 -0.2399 -0.5212 -0.0923 386SOL HW1 1170 2.199 1.021 2.023 -1.7452 -0.4518 0.0873 386SOL HW2 1171 2.165 0.888 1.935 2.0289 -1.0560 -0.4919 387SOL OW 1172 2.360 0.327 0.643 0.2375 0.2173 0.1785 387SOL HW1 1173 2.344 0.297 0.549 0.5341 -0.3513 0.3123 387SOL HW2 1174 2.442 0.384 0.646 0.8769 -0.7080 0.2904 388SOL OW 1175 2.225 1.220 1.076 0.5035 0.1209 0.2341 388SOL HW1 1176 2.128 1.214 1.101 0.8960 0.4363 1.8561 388SOL HW2 1177 2.234 1.211 0.977 -1.2693 0.9990 -0.0212 389SOL OW 1178 0.010 0.643 0.236 0.1243 -0.0100 0.1228 389SOL HW1 1179 0.036 0.719 0.176 -2.1087 0.2304 -0.5700 389SOL HW2 1180 -0.027 0.568 0.182 1.2262 -1.1363 0.9159 390SOL OW 1181 1.476 1.507 0.439 0.2506 -0.0608 -0.5035 390SOL HW1 1182 1.486 1.607 0.443 0.6189 -0.1369 0.8162 390SOL HW2 1183 1.430 1.481 0.355 0.4787 1.2076 -1.0244 391SOL OW 1184 1.831 1.990 1.252 0.5891 0.3729 -0.0417 391SOL HW1 1185 1.867 1.902 1.221 0.3481 0.1223 0.3726 391SOL HW2 1186 1.735 1.979 1.279 0.5810 0.7451 0.0884 392SOL OW 1187 2.468 1.587 0.898 0.2165 0.1495 0.0057 392SOL HW1 1188 2.422 1.545 0.976 0.1302 1.3673 0.6251 392SOL HW2 1189 2.417 1.568 0.815 -1.4110 1.4315 0.6781 393SOL OW 1190 1.867 1.380 0.999 -0.2806 0.5326 -0.2080 393SOL HW1 1191 1.814 1.440 1.059 -1.3320 0.9570 -1.5349 393SOL HW2 1192 1.809 1.351 0.923 1.1418 0.2863 -1.1994 394SOL OW 1193 2.018 0.299 1.687 -0.0601 -0.6307 0.1869 394SOL HW1 1194 1.998 0.203 1.667 -0.0384 -0.6609 0.3068 394SOL HW2 1195 1.936 0.354 1.669 -0.1988 -0.7286 0.5104 395SOL OW 1196 2.490 2.420 1.000 0.3180 0.7825 0.1612 395SOL HW1 1197 2.481 2.502 0.944 -0.0768 0.4320 -0.2985 395SOL HW2 1198 2.408 2.364 0.989 -0.2027 1.2016 1.8856 396SOL OW 1199 2.311 1.505 1.655 0.1798 -0.2062 -0.0887 396SOL HW1 1200 2.341 1.600 1.648 1.0004 -0.4976 -0.5832 396SOL HW2 1201 2.359 1.460 1.731 1.8744 -0.9987 -1.6170 397SOL OW 1202 0.064 0.331 1.168 0.1921 0.3437 -0.0246 397SOL HW1 1203 -0.020 0.300 1.213 0.3197 0.2665 0.1614 397SOL HW2 1204 0.119 0.251 1.141 0.8740 0.4211 1.1182 398SOL OW 1205 0.730 0.488 0.801 0.0792 0.3684 0.4724 398SOL HW1 1206 0.719 0.397 0.839 -0.0458 0.2822 0.2289 398SOL HW2 1207 0.823 0.499 0.766 0.2588 0.5191 0.9950 399SOL OW 1208 1.600 1.097 1.938 -0.1800 -0.3264 0.3774 399SOL HW1 1209 1.595 1.009 1.986 -1.9529 -0.3932 0.0923 399SOL HW2 1210 1.508 1.129 1.918 0.4690 1.3771 0.0510 400SOL OW 1211 2.334 1.492 1.113 -0.2012 -0.0510 -0.0053 400SOL HW1 1212 2.244 1.510 1.072 0.4859 -0.5906 -1.7865 400SOL HW2 1213 2.348 1.393 1.118 0.1469 0.0277 0.6351 401SOL OW 1214 1.747 1.467 1.860 -0.1564 -0.2856 -0.3440 401SOL HW1 1215 1.828 1.520 1.886 -0.3231 -0.6118 0.8726 401SOL HW2 1216 1.775 1.387 1.808 0.1986 0.3340 -1.1079 402SOL OW 1217 1.994 1.982 0.490 -0.0565 0.6986 -0.4478 402SOL HW1 1218 2.018 1.953 0.583 -0.7119 -0.9055 -0.7727 402SOL HW2 1219 1.909 2.035 0.492 -0.4258 0.0963 -0.2229 403SOL OW 1220 2.337 0.732 0.765 -0.1254 0.1577 -0.4268 403SOL HW1 1221 2.299 0.791 0.836 0.2923 -0.1522 0.0606 403SOL HW2 1222 2.270 0.722 0.691 -0.3815 0.8489 -0.2922 404SOL OW 1223 0.429 0.726 1.387 0.2268 -0.3812 0.1271 404SOL HW1 1224 0.375 0.646 1.363 0.4212 -0.4393 -0.1144 404SOL HW2 1225 0.382 0.809 1.357 -0.2530 -0.3705 0.8898 405SOL OW 1226 2.275 1.202 1.512 0.2336 -0.2289 -0.1414 405SOL HW1 1227 2.283 1.126 1.447 -1.8768 -1.0352 0.5045 405SOL HW2 1228 2.366 1.225 1.548 1.2999 -0.3469 -2.7034 406SOL OW 1229 2.000 1.335 0.637 -0.2842 -0.5205 0.0343 406SOL HW1 1230 1.984 1.272 0.713 -3.2520 1.4322 1.0889 406SOL HW2 1231 2.086 1.384 0.652 -0.1431 -1.1725 1.4132 407SOL OW 1232 1.905 1.166 0.089 0.3238 -0.2062 -0.7300 407SOL HW1 1233 2.003 1.144 0.090 0.7253 1.4982 -1.9089 407SOL HW2 1234 1.892 1.258 0.053 -1.7037 -0.3054 -0.2657 408SOL OW 1235 1.895 0.573 2.206 -0.5817 -0.3840 -0.1698 408SOL HW1 1236 1.900 0.530 2.116 1.9410 -0.0187 -0.2065 408SOL HW2 1237 1.881 0.672 2.195 -1.5547 -0.5155 -0.1402 409SOL OW 1238 1.436 0.106 2.503 0.2217 -0.1654 -0.2871 409SOL HW1 1239 1.435 0.051 2.419 0.1957 -2.2581 1.0619 409SOL HW2 1240 1.428 0.203 2.479 0.8445 -0.6935 -2.7347 410SOL OW 1241 2.420 0.900 1.609 0.1149 0.2779 -0.0215 410SOL HW1 1242 2.482 0.897 1.531 -0.3338 -0.6076 -0.3562 410SOL HW2 1243 2.444 0.976 1.669 -0.3581 1.7844 -1.7130 411SOL OW 1244 0.073 0.538 2.109 -0.0021 0.0808 -0.1278 411SOL HW1 1245 0.068 0.459 2.172 1.0686 -0.6840 -0.9990 411SOL HW2 1246 0.077 0.505 2.015 -1.2263 1.2298 -0.5951 412SOL OW 1247 0.096 2.298 1.526 -0.0657 -0.1225 0.3674 412SOL HW1 1248 0.178 2.242 1.514 -0.2350 -0.1359 -0.7527 412SOL HW2 1249 0.058 2.321 1.436 -1.2064 -0.0005 0.8745 413SOL OW 1250 0.096 0.546 1.004 -0.1729 -0.1494 0.1824 413SOL HW1 1251 0.065 0.466 1.056 0.7590 -0.6514 -0.0176 413SOL HW2 1252 0.085 0.528 0.906 1.4254 -0.6207 0.0834 414SOL OW 1253 0.165 1.521 1.867 0.4404 -0.8085 -0.2275 414SOL HW1 1254 0.154 1.537 1.769 0.7202 1.4634 0.0849 414SOL HW2 1255 0.217 1.597 1.907 -0.9448 -0.9761 1.9405 415SOL OW 1256 2.007 0.289 1.247 0.1841 0.4967 -0.0188 415SOL HW1 1257 1.974 0.236 1.169 -2.2662 0.5544 0.9651 415SOL HW2 1258 2.036 0.226 1.320 0.1311 0.4859 -0.0067 416SOL OW 1259 1.967 0.462 2.429 0.0699 0.4770 0.0343 416SOL HW1 1260 2.039 0.393 2.421 1.4796 1.6898 2.1391 416SOL HW2 1261 1.962 0.514 2.344 1.9793 0.6533 0.0124 417SOL OW 1262 2.167 1.012 0.672 -0.3014 0.2770 -0.1788 417SOL HW1 1263 2.261 0.999 0.703 -0.8235 -1.5031 0.6629 417SOL HW2 1264 2.156 0.972 0.581 -0.7610 -1.2786 0.5581 418SOL OW 1265 2.502 1.454 1.381 0.0329 0.7889 -0.1512 418SOL HW1 1266 2.427 1.513 1.353 1.6756 3.2849 0.6390 418SOL HW2 1267 2.472 1.395 1.456 -0.9232 2.2697 0.6370 419SOL OW 1268 2.047 0.214 0.941 0.5312 -0.8322 0.8547 419SOL HW1 1269 2.080 0.274 0.869 -0.0949 -0.9795 0.4457 419SOL HW2 1270 2.102 0.130 0.941 1.0877 -0.4720 1.1115 420SOL OW 1271 0.103 0.863 1.384 -0.0659 0.3396 -0.5100 420SOL HW1 1272 0.113 0.799 1.308 1.1685 0.1931 -0.2339 420SOL HW2 1273 0.187 0.918 1.392 0.2500 -0.4318 1.4615 421SOL OW 1274 0.089 1.300 0.359 0.0560 -0.5627 -0.0184 421SOL HW1 1275 -0.002 1.301 0.316 0.0880 2.2912 -0.1052 421SOL HW2 1276 0.159 1.312 0.289 0.2293 1.6878 0.4948 422SOL OW 1277 2.431 0.988 0.696 0.5741 -0.2010 -0.3269 422SOL HW1 1278 2.500 1.010 0.627 -0.2499 -1.3280 -1.5142 422SOL HW2 1279 2.469 0.923 0.762 0.5302 -1.0631 -1.1582 423SOL OW 1280 2.088 1.857 2.091 0.0091 -0.3557 -0.3943 423SOL HW1 1281 2.096 1.867 1.992 -0.8955 -1.4358 -0.5784 423SOL HW2 1282 2.173 1.819 2.128 -0.1507 -1.2467 -0.9332 424SOL OW 1283 2.265 0.845 1.026 0.6981 -0.1314 -0.4218 424SOL HW1 1284 2.227 0.814 1.113 0.2246 0.0859 -0.5474 424SOL HW2 1285 2.229 0.936 1.004 1.7648 0.3273 -0.2537 425SOL OW 1286 2.428 1.397 2.006 0.1907 0.2966 0.3319 425SOL HW1 1287 2.451 1.355 2.094 -0.0720 -0.1240 0.2036 425SOL HW2 1288 2.511 1.433 1.964 0.8249 -2.2483 -0.6778 426SOL OW 1289 2.131 0.872 2.316 -0.1969 -0.0615 -0.7262 426SOL HW1 1290 2.061 0.825 2.261 1.1210 -1.5672 -1.1249 426SOL HW2 1291 2.169 0.808 2.383 -1.2712 1.5666 1.4634 427SOL OW 1292 0.132 0.824 0.059 -0.1479 -0.8070 0.2626 427SOL HW1 1293 0.136 0.841 -0.039 1.0117 -2.1086 0.0647 427SOL HW2 1294 0.148 0.910 0.109 3.1598 -0.8068 -0.6980 428SOL OW 1295 2.199 1.935 1.826 -0.1941 -0.2706 0.5941 428SOL HW1 1296 2.298 1.941 1.834 -0.4225 -1.2112 4.4270 428SOL HW2 1297 2.160 2.027 1.831 0.3915 0.0243 -0.0699 429SOL OW 1298 1.693 1.315 2.117 -0.5679 0.0768 0.3366 429SOL HW1 1299 1.600 1.276 2.120 -0.0005 -1.3945 -0.8893 429SOL HW2 1300 1.714 1.342 2.023 1.0822 -1.6408 0.2022 430SOL OW 1301 2.118 2.354 2.169 -0.0153 -0.2914 0.6566 430SOL HW1 1302 2.103 2.266 2.124 0.0195 0.1092 -0.1569 430SOL HW2 1303 2.190 2.345 2.238 1.2031 -0.5055 -0.6323 431SOL OW 1304 0.088 2.126 2.275 -0.5856 0.2642 0.0815 431SOL HW1 1305 0.082 2.042 2.221 -0.3472 -0.0715 0.5660 431SOL HW2 1306 0.030 2.118 2.356 -1.0114 0.7987 -0.1726 432SOL OW 1307 2.144 0.732 1.916 0.2694 -0.2776 -0.0174 432SOL HW1 1308 2.160 0.660 1.983 1.2975 0.9608 1.1029 432SOL HW2 1309 2.057 0.716 1.869 0.0601 -1.7434 0.8619 433SOL OW 1310 0.270 2.177 0.786 -0.1130 -0.0014 -0.1345 433SOL HW1 1311 0.228 2.250 0.731 -0.5829 -0.5751 -0.5379 433SOL HW2 1312 0.349 2.140 0.737 0.4553 0.6137 0.3176 434SOL OW 1313 0.620 0.875 1.539 0.8572 -0.5462 -0.2585 434SOL HW1 1314 0.699 0.817 1.559 0.1466 -2.1708 -2.0196 434SOL HW2 1315 0.550 0.820 1.493 -1.8582 0.5599 2.5055 435SOL OW 1316 2.195 0.697 0.023 -0.5784 -0.2445 0.3740 435SOL HW1 1317 2.128 0.673 0.093 -0.4783 -2.0083 -0.1020 435SOL HW2 1318 2.273 0.635 0.029 -0.8121 -0.7643 -1.6255 436SOL OW 1319 2.169 2.219 0.270 -0.3676 0.3552 0.0468 436SOL HW1 1320 2.189 2.132 0.315 -2.0695 -0.4787 -0.7848 436SOL HW2 1321 2.185 2.294 0.334 1.5864 -0.5269 0.6131 437SOL OW 1322 2.144 2.271 0.641 -0.0486 -0.4048 -0.2326 437SOL HW1 1323 2.093 2.328 0.577 -0.3028 0.3462 0.6279 437SOL HW2 1324 2.084 2.242 0.715 0.4630 -0.5412 0.1324 438SOL OW 1325 0.123 0.020 1.706 0.1107 0.2737 -0.0079 438SOL HW1 1326 0.119 -0.053 1.638 0.0629 -0.6334 0.9534 438SOL HW2 1327 0.218 0.035 1.733 -0.2076 -2.1718 2.6793 439SOL OW 1328 1.937 2.104 2.123 -0.1326 0.2322 -0.1292 439SOL HW1 1329 1.915 2.143 2.034 -1.3180 -0.1483 -0.0157 439SOL HW2 1330 1.985 2.017 2.111 2.1439 1.5001 -0.3843 440SOL OW 1331 0.114 0.196 1.479 -0.3507 0.4331 -0.6294 440SOL HW1 1332 0.128 0.282 1.527 2.1590 0.9013 -2.1241 440SOL HW2 1333 0.114 0.120 1.544 -3.3393 1.6197 0.7727 441SOL OW 1334 0.053 1.295 2.236 -0.1082 -0.5348 0.0424 441SOL HW1 1335 0.044 1.204 2.194 -1.2677 -0.8595 1.0066 441SOL HW2 1336 0.132 1.295 2.298 2.1784 0.2093 -2.8091 442SOL OW 1337 2.162 1.073 0.031 -0.4067 0.5364 -0.4887 442SOL HW1 1338 2.226 1.034 0.098 -1.0486 -0.2840 -0.3461 442SOL HW2 1339 2.133 1.002 -0.033 -0.1531 1.2166 -1.3681 443SOL OW 1340 2.416 1.103 1.810 0.4325 0.2871 0.1521 443SOL HW1 1341 2.485 1.064 1.871 1.2617 1.4646 -0.0176 443SOL HW2 1342 2.327 1.102 1.854 0.9065 0.5004 1.1163 444SOL OW 1343 1.698 1.537 2.256 0.3235 -0.7436 0.0901 444SOL HW1 1344 1.716 1.468 2.185 1.9147 0.2418 -0.4950 444SOL HW2 1345 1.756 1.617 2.239 -3.1381 1.6756 -0.5322 445SOL OW 1346 1.759 2.097 0.562 0.1030 -0.1721 0.0720 445SOL HW1 1347 1.705 2.057 0.637 0.8340 -2.0618 -0.4032 445SOL HW2 1348 1.719 2.184 0.535 -1.8733 -0.8745 0.7032 446SOL OW 1349 1.886 0.826 2.115 0.3977 -0.1907 -0.0720 446SOL HW1 1350 1.881 0.919 2.151 -4.5331 0.4683 -2.1076 446SOL HW2 1351 1.927 0.828 2.023 1.0118 -0.1273 0.2036 447SOL OW 1352 2.224 0.258 2.171 -0.1555 -0.4693 -0.8040 447SOL HW1 1353 2.189 0.195 2.101 -0.5908 -0.6931 -0.3824 447SOL HW2 1354 2.323 0.244 2.181 0.1116 0.3406 -2.1710 448SOL OW 1355 1.894 0.779 1.823 -0.7720 0.4001 0.6652 448SOL HW1 1356 1.795 0.781 1.835 -0.8888 0.1948 -0.2196 448SOL HW2 1357 1.919 0.835 1.744 -0.2468 -0.1315 0.4516 449SOL OW 1358 0.031 2.242 0.259 -0.1660 0.5484 -0.1767 449SOL HW1 1359 0.021 2.166 0.196 0.4118 -1.0786 1.6515 449SOL HW2 1360 -0.012 2.219 0.346 1.7351 1.4977 1.0483 450SOL OW 1361 1.456 1.858 2.095 -0.2303 0.4725 0.6161 450SOL HW1 1362 1.473 1.883 1.999 -1.9057 -1.5581 -0.2294 450SOL HW2 1363 1.539 1.819 2.135 -0.5007 -1.7910 -1.0119 451SOL OW 1364 1.836 0.487 1.348 0.0434 -0.2300 -0.2792 451SOL HW1 1365 1.912 0.425 1.328 0.4821 -0.0145 0.6752 451SOL HW2 1366 1.840 0.514 1.444 -1.8811 -1.0836 0.0536 452SOL OW 1367 2.218 0.036 1.961 0.2723 -0.0478 -0.0255 452SOL HW1 1368 2.169 -0.012 2.034 0.6709 -0.5865 -0.1135 452SOL HW2 1369 2.302 -0.014 1.939 2.0046 2.0707 1.6887 453SOL OW 1370 2.333 0.432 0.085 -0.2089 -0.0669 0.5374 453SOL HW1 1371 2.386 0.349 0.100 0.0539 -0.0320 -0.1462 453SOL HW2 1372 2.243 0.409 0.049 0.0944 -0.0297 -0.2586 454SOL OW 1373 1.900 0.926 1.565 -0.6943 -0.2451 0.4122 454SOL HW1 1374 1.963 0.991 1.607 -0.7608 0.0199 0.0966 454SOL HW2 1375 1.951 0.848 1.529 -0.5903 -0.2418 0.5522 455SOL OW 1376 0.148 0.822 0.827 -0.1340 0.3622 0.3718 455SOL HW1 1377 0.229 0.835 0.884 0.0757 1.8342 -0.2564 455SOL HW2 1378 0.112 0.730 0.842 0.8894 0.1481 1.6265 456SOL OW 1379 0.079 1.039 2.108 -0.2956 0.2773 -0.3305 456SOL HW1 1380 0.081 0.961 2.170 -0.0646 -0.3845 -1.1711 456SOL HW2 1381 0.165 1.043 2.057 -0.3036 1.0867 -0.2861 457SOL OW 1382 2.161 0.276 2.434 0.9041 0.1557 0.1216 457SOL HW1 1383 2.190 0.263 2.339 2.2078 -0.7725 0.6471 457SOL HW2 1384 2.129 0.190 2.472 -0.0291 0.6199 0.3862 458SOL OW 1385 0.365 1.822 2.134 -0.2750 0.7429 -0.2475 458SOL HW1 1386 0.391 1.765 2.212 -0.0754 0.2751 -0.6490 458SOL HW2 1387 0.266 1.837 2.135 -0.6677 -1.6646 -1.5087 459SOL OW 1388 1.977 0.948 1.159 0.4203 -0.9365 1.0126 459SOL HW1 1389 2.016 0.869 1.208 0.0644 -0.5187 1.9627 459SOL HW2 1390 2.000 1.032 1.207 0.0653 -0.5209 0.4616 460SOL OW 1391 0.400 1.559 2.268 0.0671 -0.0062 0.0358 460SOL HW1 1392 0.435 1.509 2.189 0.3210 1.0228 -0.5112 460SOL HW2 1393 0.461 1.545 2.346 0.5327 0.0248 -0.3166 461SOL OW 1394 1.979 2.206 0.867 -0.0014 -0.2298 -0.4253 461SOL HW1 1395 2.032 2.276 0.916 -0.3943 0.5507 -1.1241 461SOL HW2 1396 1.908 2.170 0.928 -0.8473 1.1382 -0.5915 462SOL OW 1397 1.421 0.260 0.332 0.1535 -0.3299 -0.7052 462SOL HW1 1398 1.441 0.346 0.284 -0.0799 -0.5474 -1.1975 462SOL HW2 1399 1.331 0.227 0.304 -0.4482 0.0865 0.6877 463SOL OW 1400 2.422 2.305 1.909 -0.2079 -0.0033 -0.6604 463SOL HW1 1401 2.400 2.245 1.986 0.9632 -0.0949 -0.3951 463SOL HW2 1402 2.520 2.304 1.893 -0.4344 0.1354 -2.0671 464SOL OW 1403 1.375 2.276 0.690 0.7472 -0.5603 -0.1370 464SOL HW1 1404 1.402 2.344 0.622 3.3145 -0.5055 0.9252 464SOL HW2 1405 1.332 2.321 0.768 -0.2544 -0.4368 -0.7542 465SOL OW 1406 1.599 2.269 1.444 0.4349 -0.6032 0.0465 465SOL HW1 1407 1.697 2.255 1.456 0.2422 -2.7051 -0.6757 465SOL HW2 1408 1.572 2.238 1.353 -1.2584 -2.0695 1.0254 466SOL OW 1409 1.984 1.782 1.737 0.2003 -0.2370 0.3223 466SOL HW1 1410 2.066 1.835 1.758 0.2141 -0.2415 0.2828 466SOL HW2 1411 1.958 1.728 1.816 0.8476 -1.0498 -0.0250 467SOL OW 1412 1.629 2.329 0.589 0.3462 0.0463 0.7110 467SOL HW1 1413 1.654 2.368 0.500 -0.0412 1.0438 1.0329 467SOL HW2 1414 1.670 2.384 0.662 -0.2549 -0.1097 1.1698 468SOL OW 1415 2.330 1.775 0.022 0.2112 0.6602 -0.6006 468SOL HW1 1416 2.371 1.810 0.107 -2.9078 -0.4964 1.4249 468SOL HW2 1417 2.378 1.691 -0.005 0.2389 0.1826 0.8807 469SOL OW 1418 0.451 1.441 0.602 -0.3555 0.3278 -0.1406 469SOL HW1 1419 0.358 1.466 0.628 -0.6543 0.4821 -1.3475 469SOL HW2 1420 0.457 1.342 0.591 -0.4795 0.3521 -0.4423 470SOL OW 1421 2.464 1.863 1.395 -0.3057 0.1008 -0.2844 470SOL HW1 1422 2.398 1.920 1.444 -0.7448 -1.0662 0.4988 470SOL HW2 1423 2.414 1.799 1.336 0.1202 -1.3068 0.8988 471SOL OW 1424 2.207 1.968 0.338 -0.5918 0.2944 -0.6642 471SOL HW1 1425 2.124 1.980 0.393 -0.8259 0.3903 -1.0305 471SOL HW2 1426 2.235 1.872 0.341 0.4873 0.6709 1.1514 472SOL OW 1427 0.838 1.552 0.209 0.1817 -0.0236 -0.0733 472SOL HW1 1428 0.828 1.473 0.269 0.4971 -0.1540 -0.1864 472SOL HW2 1429 0.882 1.523 0.123 0.3661 0.2880 -0.0846 473SOL OW 1430 1.906 2.241 0.194 0.1957 0.1645 0.0970 473SOL HW1 1431 1.998 2.209 0.216 0.3507 0.1554 -0.5766 473SOL HW2 1432 1.844 2.163 0.185 0.1521 0.1626 0.3890 474SOL OW 1433 2.169 0.023 1.301 0.1411 -0.1058 -0.0064 474SOL HW1 1434 2.153 -0.032 1.382 0.4649 1.0453 0.8454 474SOL HW2 1435 2.248 0.083 1.315 -0.6642 1.1301 -0.6220 475SOL OW 1436 2.336 2.252 1.307 0.4067 -0.2465 0.1779 475SOL HW1 1437 2.301 2.191 1.378 1.0171 -1.5879 -0.6583 475SOL HW2 1438 2.274 2.330 1.296 -1.8706 -2.1482 -0.6895 476SOL OW 1439 2.134 2.331 1.523 0.1688 -0.0291 0.6261 476SOL HW1 1440 2.185 2.399 1.576 1.2622 -0.1154 -0.2985 476SOL HW2 1441 2.159 2.239 1.553 -0.8364 -0.0429 1.4415 477SOL OW 1442 2.260 2.063 1.517 0.3743 -0.2866 0.4888 477SOL HW1 1443 2.256 2.047 1.615 -1.3576 0.7491 0.6022 477SOL HW2 1444 2.168 2.054 1.478 1.6665 -4.8862 -1.7102 478SOL OW 1445 0.195 1.754 1.003 0.1642 0.1509 -0.4375 478SOL HW1 1446 0.113 1.698 0.990 -0.6871 1.2319 0.2403 478SOL HW2 1447 0.171 1.850 0.993 0.9631 0.5898 1.7092 479SOL OW 1448 2.316 2.220 0.976 0.5245 0.2527 -0.6757 479SOL HW1 1449 2.332 2.148 0.907 -0.1597 -0.6599 0.1053 479SOL HW2 1450 2.345 2.187 1.066 0.0815 0.9041 -0.2925 480SOL OW 1451 1.906 0.062 1.592 0.2019 0.2107 0.5782 480SOL HW1 1452 1.821 0.096 1.550 -0.5734 -0.8526 1.2684 480SOL HW2 1453 1.939 -0.016 1.540 -0.4017 -0.6988 1.5633 481SOL OW 1454 0.343 2.149 0.382 -0.2411 1.0557 -0.2505 481SOL HW1 1455 0.302 2.070 0.426 -0.6432 1.0700 -0.5996 481SOL HW2 1456 0.295 2.232 0.411 0.3333 1.1997 0.3048 482SOL OW 1457 1.528 2.243 0.935 0.0963 -0.0443 0.1693 482SOL HW1 1458 1.498 2.264 0.842 -1.1134 2.0947 1.0213 482SOL HW2 1459 1.616 2.196 0.932 0.7768 1.3518 -1.9856 483SOL OW 1460 1.589 2.109 1.930 -1.3578 -0.4535 -0.0463 483SOL 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-0.8671 0.2651 495SOL HW1 1497 1.962 1.778 2.181 -0.9890 1.5960 0.6452 495SOL HW2 1498 1.810 1.829 2.208 -2.3124 -2.4474 0.9136 496SOL OW 1499 0.515 1.974 1.948 0.2443 0.1771 -0.0584 496SOL HW1 1500 0.450 1.914 1.996 -0.4166 1.8475 1.1573 496SOL HW2 1501 0.607 1.935 1.954 -0.5244 -1.8754 -1.2224 497SOL OW 1502 1.887 1.420 2.452 -0.2713 -0.3493 0.0434 497SOL HW1 1503 1.878 1.465 2.541 0.5269 0.6359 -0.3667 497SOL HW2 1504 1.816 1.455 2.389 0.0796 0.0222 -0.1473 498SOL OW 1505 2.367 1.997 0.804 0.3099 -0.0684 -0.4102 498SOL HW1 1506 2.443 1.989 0.869 0.3357 -0.6781 -0.5177 498SOL HW2 1507 2.396 1.966 0.714 -0.0696 -0.3104 -0.4498 499SOL OW 1508 1.817 1.991 1.653 0.3519 -0.3283 -0.9418 499SOL HW1 1509 1.722 1.965 1.634 0.4823 -0.0322 -2.0247 499SOL HW2 1510 1.864 1.915 1.697 -0.8245 0.0839 1.0774 500SOL OW 1511 2.103 2.383 1.030 1.0390 0.0925 0.2549 500SOL HW1 1512 2.114 2.421 1.122 -2.1572 -0.0181 0.7007 500SOL HW2 1513 2.190 2.345 0.999 2.5301 1.5297 2.5979 501SOL OW 1514 0.246 2.042 1.744 0.4353 -0.0005 -0.1605 501SOL HW1 1515 0.319 2.089 1.793 0.4261 0.2928 -0.4246 501SOL HW2 1516 0.227 2.090 1.658 0.2538 -0.3424 -0.3142 2.46933 2.46933 2.46933 regressiontests-2026.2/complex/nbnxn-free-energy/grompp.mdp000066400000000000000000000252621510733302300240620ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: mark (1302) ; On host: amd2 ; At date: Fri Feb 21 00:54:40 2014 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0.0 dt = 0.0005 nsteps = 20 ; For exact run continuation or redoing part of a run init_step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 4 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld_seed = 975196 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 10 emstep = 0.01 ; Max number of iterations in relax-shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 200 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 20 nstvout = 20 nstfout = 20 ; Output frequency for energies to log file and energy file nstlog = 4 nstcalcenergy = 4 nstenergy = 4 ; Output frequency and precision for .xtc file nstxout-compressed = 0 compressed-x-precision = 200 ; This selects the subset of atoms for the compressed ; trajectory file. You can select multiple groups. By ; default, all atoms will be written. compressed-x-grps = ; Selection of energy groups energygrps = ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups) cutoff-scheme = Verlet ; nblist update frequency nstlist = 10 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-tolerance = 0.005 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 0.9 ; long-range cut-off for switched potentials rlistlong = -1 nstcalclr = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulomb_type = pme coulomb-modifier = Potential-shift-Verlet rcoulomb_switch = 0 rcoulomb = 0.9 ; Relative dielectric constant for the medium and the reaction field epsilon_r = 1.0 epsilon_rf = 1 ; Method for doing Van der Waals vdw_type = Cut-off vdw-modifier = Potential-shift-Verlet ; cut-off lengths rvdw_switch = 0 rvdw = 0.9 ; Apply long range dispersion corrections for Energy and Pressure dispcorr = enerpres ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Separate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 20 fourier_ny = 20 fourier_nz = 20 ; EWALD/PME/PPPM parameters pme_order = 4 ewald_rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald_geometry = 3d epsilon_surface = 0 optimize_fft = no ; IMPLICIT SOLVENT ALGORITHM implicit_solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb_algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 1 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 2 ; Dielectric coefficient of the implicit solvent gb-epsilon-solvent = 80 ; Salt concentration in M for Generalized Born models gb_saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa-surface-tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling tcoupl = v-rescale nsttcouple = 10 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc-grps = system ; Time constant (ps) and reference temperature (K) tau_t = 0.5 ref_t = 298 ; pressure coupling Pcoupl = Berendsen Pcoupltype = Isotropic nstpcouple = 10 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 1.0 compressibility = 4.6e-5 ref_p = 1 ; Scaling of reference coordinates, No, All or COM refcoord-scaling = No ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = ; Number of time points to use for specifying annealing in each group annealing-npoints = ; List of times at the annealing points for each group annealing-time = ; Temp. at each annealing point, for each group. annealing-temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen_vel = no gen_temp = 298 gen_seed = 171533 ; OPTIONS FOR BONDS constraints = none ; Type of constraint algorithm constraint-algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = no ; Relative tolerance of shake shake-tol = 1e-04 ; Highest order in the expansion of the constraint coupling matrix lincs-order = 4 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 1 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp-excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype = wall-density = wall-ewald-zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant-force pull = no ; ENFORCED ROTATION ; Enforced rotation: No or Yes rotation = no ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Conservative ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre-fc = 200 disre-tau = 0 ; Output frequency for pair distances to energy file nstdisreout = 20 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 20 ; Free energy variables free-energy = yes couple-moltype = couple-lambda0 = vdw-q couple-lambda1 = vdw-q couple-intramol = no init_lambda = 0 init-lambda-state = -1 delta-lambda = 0.05 nstdhdl = 100 fep-lambdas = mass-lambdas = coul-lambdas = vdw-lambdas = bonded-lambdas = restraint-lambdas = temperature-lambdas = calc-lambda-neighbors = 1 init-lambda-weights = dhdl-print-energy = no sc_alpha = 0.6 sc_power = 1 sc-r-power = 6 sc_sigma = 0.28 sc-coul = no separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; simulated tempering variables simulated-tempering = no simulated-tempering-scaling = geometric sim-temp-low = 300 sim-temp-high = 300 ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = E-xt = E-y = E-yt = E-z = E-zt = ; Ion/water position swapping for computational electrophysiology setups ; Swap positions along direction: no, X, Y, Z swapcoords = no ; AdResS parameters adress = no ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 regressiontests-2026.2/complex/nbnxn-free-energy/reference_d.edr000066400000000000000000000067341510733302300250140ustar00rootroot00000000000000&+G96BondkJ/molG96AnglekJ/mol Improper Dih.kJ/molLJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPres. DCbarPressurebar dVremain/dlkJ/molBox-XnmBox-YnmBox-ZnmVolumenm^3Densitykg/m^3pVkJ/molEnthalpykJ/molVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-System_ R?@bM+`@*r5d@+ =?@]) |@&pJ ڥ70t@eS-ês&)5W@.XN <[&˖@LRBs7Kze1-s7Q@@e,۠C5TZSE@k<`x@r>ۜ&q׊fwDz\@PoGH>d@?@?@?@.9@}n$?պ;7c@Hx@IRe~,@IR] @IߐO?hnMe`~,ԝnMd/@\p .9lC@@B;J)lCۨcoF@z{r@B;r@z@rMNA@[ @r>ۜ&?_ R?pbM?@bM+`@*D<4@#2imQ.@/@GCFp@Aj4Owj@g&.uHQ9@ܙ7 ="F7S@r:xY]Htq]|, c@`:@?@?@?@.9@}n$?պ66@Cә`Kh@KFK rt~ZM)S@KFK`.@{:xisP~ZM3isT@dE}pm!nb.7@UB+gnb.6AF{+ @u\wL5@UB+ڂ@u\wV@kv |@f"I@r:xY]Ht?_ R?xtj~ ?@bM+`@59C@, a@P4@ߐoc8A4*e$@grY@fx-z00 ,@r@}ICq<"g-K{DE@eOQ6@Y@Y@Y@.C@nw?-gk@I@IW@:~{~i"@IW@6!@@؆tNh 4){~ih z@ 7.-m,ە6N@g똈m,ە4>`]@un2@g9P@un2׮zm{z@JB@r@}IC?_ R?bM?@bM+`@<{@0yG @΀zJO~@-jw΃os4 N@h=Nno0@LA\b$F3F&yrO@rMbfq` iO@@i=$Y@Y@Y@Y@.C@nw?$ @b@We{Kxy\@We{,A@e]n[Rx6F%xyn[Rx5S@]t`CtR,a@'ʱtR,_\c/{?@|~V7@'ʱ\<@|~UݞCN i@2]u@rMbf?_ R?zG{?@bM+`@6bG: @1 2.9770e-04 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.058 nm, rlist 0.958 nm inner list: updated every 37 steps, buffer 0.001 nm, rlist 0.901 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.142 nm, rlist 1.042 nm inner list: updated every 37 steps, buffer 0.038 nm, rlist 0.938 nm Using full Lennard-Jones parameter combination matrix There are 16 atoms and 13 charges for free energy perturbation Removing pbc first time Linking all bonded interactions to atoms ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Initial vector of lambda components:[ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ] ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 1516 Atoms Atom distribution over 1 domains: av 1516 stddev 0 min 1516 max 1516 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 291.771 K Started mdrun on rank 0 Tue Nov 23 15:06:30 2021 Step Time 0 0.00000 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 1.34228e+01 1.35643e+01 5.09137e+00 4.52798e+03 -2.60670e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78688e+04 1.75573e+02 -2.33938e+04 3.69409e+03 -1.96997e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.96995e+04 2.91821e+02 -2.87945e+02 -2.84299e+02 -9.92076e+01 Step Time 4 0.00200 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 1.17250e+01 8.53805e+00 4.46267e+00 4.52670e+03 -2.58414e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78657e+04 1.80381e+02 -2.33923e+04 3.69546e+03 -1.96968e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.96989e+04 2.91929e+02 -2.85471e+02 -3.76067e+02 6.74287e+01 Step Time 8 0.00400 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 1.31346e+01 9.59888e+00 4.66522e+00 4.53228e+03 -2.56141e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78572e+04 1.85215e+02 -2.33685e+04 3.69199e+03 -1.96765e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.96786e+04 2.91654e+02 -2.82960e+02 -4.50796e+02 1.29829e+02 Step Time 12 0.00600 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 2.16532e+01 1.40237e+01 5.16513e+00 4.54464e+03 -2.53897e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78567e+04 1.89799e+02 -2.33353e+04 3.69675e+03 -1.96385e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.96482e+04 2.92031e+02 -2.80515e+02 -1.10687e+03 1.70487e+02 Step Time 16 0.00800 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 2.88706e+01 1.68964e+01 5.70166e+00 4.55418e+03 -2.51624e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78562e+04 1.93935e+02 -2.33083e+04 3.70715e+03 -1.96011e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.96107e+04 2.92852e+02 -2.78003e+02 -6.32414e+02 2.01934e+02 Step Time 20 0.01000 Writing checkpoint, step 20 at Tue Nov 23 15:06:31 2021 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 2.23839e+01 1.72383e+01 6.20233e+00 4.56400e+03 -2.49351e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78574e+04 1.97398e+02 -2.32995e+04 3.74131e+03 -1.95582e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.95675e+04 2.95551e+02 -2.75492e+02 -5.67974e+02 2.27987e+02 Energy conservation over simulation part #1 of length 0.01 ns, time 0 to 0.01 ns Conserved energy drift: 8.71e+00 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 6 frames Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 1.85317e+01 1.33099e+01 5.21473e+00 4.54163e+03 -2.55016e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78603e+04 1.87050e+02 -2.33496e+04 3.70446e+03 -1.96452e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.96506e+04 2.92640e+02 -2.81731e+02 -5.69737e+02 1.16410e+02 Box-X Box-Y Box-Z 2.46924e+00 2.46924e+00 2.46924e+00 Total Virial (kJ/mol) 1.67538e+03 6.71833e+01 -4.30378e+02 6.71833e+01 1.61000e+03 -2.44363e+02 -4.30378e+02 -2.44363e+02 1.19388e+03 Pressure (bar) -1.02041e+03 -2.67335e+02 9.70616e+02 -2.67335e+02 -7.35072e+02 4.42606e+02 9.70616e+02 4.42606e+02 4.62724e+01 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- NB Free energy kernel 35.616672 35.617 5.8 Pair Search distance check 0.387218 3.485 0.6 NxN QSTab Elec. + LJ [F] 4.088640 167.634 27.1 NxN QSTab Elec. + LJ [V&F] 1.635456 96.492 15.6 NxN QSTab Elec. [F] 4.007280 136.248 22.0 NxN QSTab Elec. [V&F] 1.602912 65.719 10.6 Calc Weights 0.095508 3.438 0.6 Spread Q Bspline 4.075008 8.150 1.3 Gather F Bspline 4.075008 24.450 4.0 3D-FFT 8.712984 69.704 11.3 Solve PME 0.016800 1.075 0.2 Reset In Box 0.001516 0.005 0.0 CG-CoM 0.003032 0.009 0.0 Bonds 0.000357 0.021 0.0 Angles 0.000567 0.095 0.0 Impropers 0.000420 0.087 0.0 Virial 0.010927 0.197 0.0 Stop-CM 0.010612 0.106 0.0 P-Coupling 0.004548 0.027 0.0 Calc-Ekin 0.033352 0.901 0.1 Constraint-V 0.033000 0.297 0.0 Constraint-Vir 0.010500 0.252 0.0 Settle 0.011500 4.255 0.7 ----------------------------------------------------------------------------- Total 618.264 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.005 0.013 0.6 Neighbor search 1 1 1 0.024 0.063 2.8 Force 1 1 21 0.697 1.806 79.4 PME mesh 1 1 21 0.114 0.295 13.0 NB X/F buffer ops. 1 1 41 0.001 0.003 0.1 Write traj. 1 1 2 0.015 0.038 1.7 Update 1 1 21 0.003 0.008 0.3 Constraints 1 1 23 0.005 0.013 0.6 Rest 0.014 0.035 1.5 ----------------------------------------------------------------------------- Total 0.877 2.274 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 42 0.024 0.063 2.8 PME gather 1 1 42 0.039 0.100 4.4 PME 3D-FFT 1 1 84 0.029 0.074 3.3 PME solve Elec 1 1 42 0.022 0.057 2.5 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.877 0.877 100.0 (ns/day) (hour/ns) Performance: 1.034 23.206 Finished mdrun on rank 0 Tue Nov 23 15:06:31 2021 regressiontests-2026.2/complex/nbnxn-free-energy/reference_d.tpr000066400000000000000000002402741510733302300250460ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release@5@0H@@0H@@0H@??aOOMOAOEOWNNTNLNRNZNECCH0CH1CH2CH3CH4CH2rCR1HCHDUMSCU1+CU2+FEZN2+MG2+CA2+PARFCLBRCMetOMetNA+CL-CChlCLChlHChlSDmsoCDmsoODmsoCCl4CLCl4FTFECTFECHTFEOTFECUreaOUreaNUreaSIMNH3MWProteinTRPCBCGCD1HD1CD2NE1HE1CE2CE3HE3CZ2HZ2CZ3HZ3HH2SOLHW1HW2CU1CUZNMGCANAtryptophane in waterSystem Protein-HC-alphaBackbone MainChain MainChain+Cb MainChain+H SideChain SideChain-H Prot-Masses non-ProteinWater non-WaterrestR?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% @@(??f">9+?snDKD> 8?MyΣ>M @9?s>|d-?t">ay?snDKD> 8?c,(̕>Ե^J}??=+xz>W\ ?c~>cOĨx?dF\x>@{E?MyΣ>M @9?=+xz>W\ ?0 (>P> ɷ?=¼0P>$OL?~?>ؐ[>3A?s>|d-?c~>cOĨx?=¼0P>$OL?~?cq3>nlE;1?dYʍ> +;?t">ay?dF\x>@{E?>ؐ[>3A?dYʍ> +;?ep#w>v?@ABCDEFGH      9 31234233523 4 3 4 3 4 3 4l66787879:8787: 9 ; : ;  ; : ; ; : ; :  ; ; d<======== = == = =  = = =  =  =  =  &5AIXemz              I@/[W> @/[W> ? ěT? ? ěT? ? ěT? ? ěT? 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Ǽregressiontests-2026.2/complex/nbnxn-free-energy/reference_d.warn000066400000000000000000000032551510733302300252040ustar00rootroot00000000000000WARNING 1 [file /Users/hess/regressiontests/complex/nbnxn-free-energy/grompp.mdp, line 327]: You are using soft-core interactions while the Van der Waals interactions are not decoupled (note that the sc-coul option is only active when using lambda states). Although this will not lead to errors, you will need much more sampling than without soft-core interactions. Consider using sc-alpha=0. WARNING 2 [file /Users/hess/regressiontests/complex/nbnxn-free-energy/grompp.mdp]: The Berendsen barostat does not generate any strictly correct ensemble, and should not be used for new production simulations (in our opinion). We recommend using the C-rescale barostat instead. WARNING 3 [file topol.top, line 48]: Some parameters for bonded interaction involving perturbed atoms are specified explicitly in state A, but not B - copying A to B WARNING 4 [file topol.top, line 145]: The GROMOS force fields have been parametrized with a physically incorrect multiple-time-stepping scheme for a twin-range cut-off. When used with a single-range cut-off (or a correct Trotter multiple-time-stepping scheme), physical properties, such as the density, might differ from the intended values. Since there are researchers actively working on validating GROMOS with modern integrators we have not yet removed the GROMOS force fields, but you should be aware of these issues and check if molecules in your system are affected before proceeding. Further information is available at https://gitlab.com/gromacs/gromacs/-/issues/2884, and a longer explanation of our decision to remove physically incorrect algorithms can be found at https://doi.org/10.26434/chemrxiv.11474583.v1 . regressiontests-2026.2/complex/nbnxn-free-energy/reference_s.edr000066400000000000000000000046741510733302300250340ustar00rootroot00000000000000&+G96BondkJ/molG96AnglekJ/mol Improper Dih.kJ/molLJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPres. DCbarPressurebar dVremain/dlkJ/molBox-XnmBox-YnmBox-ZnmVolumenm^3Densitykg/m^3pVkJ/molEnthalpykJ/molVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-SystemЕR?@bM+AV/AY%@tEÂUٺC/ƶ'EfhƙƙCÏÍj@ @ @ ApTD{?h ƙ*D@ߎa@pDjÙެÙ D{'pġIѨvDea^ʑC@DqDeDmC.E&t C?ЕR?`bM?@bM+A;tA@EujÁ4ٳC4aIƶEfNƙ%ƙCCÎKû|B@@@ApPD{?hƙUD&@BJzBG@D:hw6|v]DMXĞctD2a2CiDPJC CErC?ЕR?pbM?@bM+AR)AF@IE À٢C96ƶ|EfƙƙCÍz0C&@@@ApPD{?hƙDXBay&B\@DLūJk=DHă)x DFu CaDCQC\ E2lC?ЕR?xtj~ ?@bM+A:=A``@IE}١C=̉ƶO Eg ƙmƙCÌAĊQC*|x@ @ @ ApD|k?hƙkDBNHv;hBIHDPD5CD]`ĩJjTD3g٘CjDC%EEVC?ЕR?bM?@bM+A_A,@tEQ7{٠CA:ƶEg[ƙ"ƙ5CmËa CI@ @ @ ApD|k?hƙ DB!öBXDGr 5rJDxYçD_-åějC D_yWCx|E oCm?ЕR?zG{?@bM+AlAG@yEyY٣VCEeƶEiƘ Ƙ߂CtÉCc@ @ @ ApD|k?hƘ 2.9770e-04 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.058 nm, rlist 0.958 nm inner list: updated every 37 steps, buffer 0.001 nm, rlist 0.901 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.142 nm, rlist 1.042 nm inner list: updated every 37 steps, buffer 0.038 nm, rlist 0.938 nm Using full Lennard-Jones parameter combination matrix There are 16 atoms and 13 charges for free energy perturbation Removing pbc first time Linking all bonded interactions to atoms ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Initial vector of lambda components:[ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ] ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 1516 Atoms Atom distribution over 1 domains: av 1516 stddev 0 min 1516 max 1516 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 291.771 K Started mdrun on rank 0 Tue Nov 23 15:49:47 2021 Step Time 0 0.00000 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 1.34229e+01 1.35642e+01 5.09136e+00 4.52798e+03 -2.60670e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78690e+04 1.75573e+02 -2.33941e+04 3.69409e+03 -1.97000e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.96998e+04 2.91820e+02 -2.87945e+02 -2.83090e+02 -9.92086e+01 Step Time 4 0.00200 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 1.17252e+01 8.53806e+00 4.46263e+00 4.52668e+03 -2.58414e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78659e+04 1.80380e+02 -2.33925e+04 3.69546e+03 -1.96971e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.96991e+04 2.91929e+02 -2.85471e+02 -3.74975e+02 6.74275e+01 Step Time 8 0.00400 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 1.31350e+01 9.59870e+00 4.66516e+00 4.53225e+03 -2.56141e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78575e+04 1.85214e+02 -2.33687e+04 3.69199e+03 -1.96768e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.96788e+04 2.91654e+02 -2.82960e+02 -4.50375e+02 1.29829e+02 Step Time 12 0.00600 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 2.16534e+01 1.40236e+01 5.16525e+00 4.54461e+03 -2.53897e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78569e+04 1.89799e+02 -2.33355e+04 3.69675e+03 -1.96388e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.96484e+04 2.92031e+02 -2.80515e+02 -1.10656e+03 1.70486e+02 Step Time 16 0.00800 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 2.88708e+01 1.68965e+01 5.70173e+00 4.55415e+03 -2.51624e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78564e+04 1.93934e+02 -2.33085e+04 3.70715e+03 -1.96014e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.96110e+04 2.92852e+02 -2.78003e+02 -6.32330e+02 2.01934e+02 Step Time 20 0.01000 Writing checkpoint, step 20 at Tue Nov 23 15:49:48 2021 Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 2.23845e+01 1.72384e+01 6.20234e+00 4.56397e+03 -2.49351e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78577e+04 1.97398e+02 -2.32998e+04 3.74130e+03 -1.95585e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.95678e+04 2.95550e+02 -2.75491e+02 -5.68309e+02 2.27987e+02 Energy conservation over simulation part #1 of length 0.01 ns, time 0 to 0.01 ns Conserved energy drift: 8.71e+00 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 6 frames Energies (kJ/mol) G96Bond G96Angle Improper Dih. LJ (SR) Disper. corr. 1.85320e+01 1.33099e+01 5.21475e+00 4.54161e+03 -2.55016e+02 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78606e+04 1.87050e+02 -2.33499e+04 3.70446e+03 -1.96454e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) dVremain/dl -1.96508e+04 2.92639e+02 -2.81731e+02 -5.69274e+02 1.16409e+02 Box-X Box-Y Box-Z 2.46924e+00 2.46924e+00 2.46924e+00 Total Virial (kJ/mol) 1.67454e+03 6.77230e+01 -4.30506e+02 6.64559e+01 1.61024e+03 -2.44386e+02 -4.30838e+02 -2.43874e+02 1.19386e+03 Pressure (bar) -1.01855e+03 -2.68526e+02 9.70900e+02 -2.65731e+02 -7.35597e+02 4.42652e+02 9.71632e+02 4.41523e+02 4.63243e+01 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- NB Free energy kernel 35.616672 35.617 5.8 Pair Search distance check 0.387218 3.485 0.6 NxN QSTab Elec. + LJ [F] 4.088640 167.634 27.1 NxN QSTab Elec. + LJ [V&F] 1.635456 96.492 15.6 NxN QSTab Elec. [F] 4.007280 136.248 22.0 NxN QSTab Elec. [V&F] 1.602912 65.719 10.6 Calc Weights 0.095508 3.438 0.6 Spread Q Bspline 4.075008 8.150 1.3 Gather F Bspline 4.075008 24.450 4.0 3D-FFT 8.712984 69.704 11.3 Solve PME 0.016800 1.075 0.2 Reset In Box 0.001516 0.005 0.0 CG-CoM 0.003032 0.009 0.0 Bonds 0.000357 0.021 0.0 Angles 0.000567 0.095 0.0 Impropers 0.000420 0.087 0.0 Virial 0.010927 0.197 0.0 Stop-CM 0.010612 0.106 0.0 P-Coupling 0.004548 0.027 0.0 Calc-Ekin 0.033352 0.901 0.1 Constraint-V 0.033000 0.297 0.0 Constraint-Vir 0.010500 0.252 0.0 Settle 0.011500 4.255 0.7 ----------------------------------------------------------------------------- Total 618.264 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.004 0.011 0.5 Neighbor search 1 1 1 0.022 0.058 2.6 Force 1 1 21 0.680 1.762 79.4 PME mesh 1 1 21 0.112 0.290 13.1 NB X/F buffer ops. 1 1 41 0.001 0.003 0.1 Write traj. 1 1 2 0.015 0.040 1.8 Update 1 1 21 0.003 0.008 0.3 Constraints 1 1 23 0.005 0.013 0.6 Rest 0.014 0.035 1.6 ----------------------------------------------------------------------------- Total 0.857 2.220 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 42 0.024 0.062 2.8 PME gather 1 1 42 0.038 0.097 4.4 PME 3D-FFT 1 1 84 0.028 0.072 3.2 PME solve Elec 1 1 42 0.022 0.058 2.6 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.856 0.857 100.0 (ns/day) (hour/ns) Performance: 1.059 22.659 Finished mdrun on rank 0 Tue Nov 23 15:49:48 2021 regressiontests-2026.2/complex/nbnxn-free-energy/reference_s.tpr000066400000000000000000001264201510733302300250610ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release@ @ @ ??aOOMOAOEOWNNTNLNRNZNECCH0CH1CH2CH3CH4CH2rCR1HCHDUMSCU1+CU2+FEZN2+MG2+CA2+PARFCLBRCMetOMetNA+CL-CChlCLChlHChlSDmsoCDmsoODmsoCCl4CLCl4FTFECTFECHTFEOTFECUreaOUreaNUreaSIMNH3MWProteinTRPCBCGCD1HD1CD2NE1HE1CE2CE3HE3CZ2HZ2CZ3HZ3HH2SOLHW1HW2CU1CUZNMGCANAtryptophane in waterSystem Protein-HC-alphaBackbone MainChain MainChain+Cb MainChain+H SideChain SideChain-H Prot-Masses non-ProteinWater non-WaterrestR?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% @@(?<67߆`;p7@o:lx95*o;7;_A7 ;p7@o;e)69[4;6c;"56r:lx95*o9[48294I$9ć4VY;7;6c94I$;,6csg;%~6Hx;_A7 ;"56r9ć4VY;%~6Hx;+60<;J3`<;J3`+L%D>D D CCC'lPC'lPC'lP=>'88Ap\Ap\A@-W =A@-A@-\)A@-?%>\)?%A@-A@-A`qA`q?%>R?%A@-A@-A@-\)A@-?%>\)?%A@-\)A@-?%>\)?%A@-\)A@-?%>\)?%A@-\)A@-?%>\)?%:;<=>?@ABCDEFGH      9 31234233523 4 3 4 3 4 3 4l66787879:8787: 9 ; : ;  ; : ; ; : ; :  ; ; d<======== = == = =  = = =  =  =  =  &5AIXemz              IAXPAXP?%>P?%>P?%>P?%>PJKI >  S8TUVWXYZ[\]^I_`?-??I?E??G?R?-?j?P??l?\)??+? 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"רÍ]-rQcCfB) ‹ aJ’~(Bߥ$zABk"BAZ{[M&Bгp8@=C CLfÊiGA?*mB@AIjBB At#.—_Â>M\CHV@:C9ŠCBeAk0BQ*wÌj6L*Cq*BqCsACiF ]CWDJQԜCoC#9p]AFV±wR= yL@@BWn¯&BV2OA;JZÜ:ÇC |@vC= C7'”v†Y/B9C U]Ë”£BTXhCʜFb@?zSCECT*jCPB#.CZgYYuo0{"BLuž?Cr4FC=#\ì!嚽C>T{xCn2RD1C5ÀާC +Z?ÏI,xÊ8zCzCB[C "eCSjfaXB92hC3!ވB:@A5sCe (ˆVCX´C,ÝDCFAûp@CB>'PN?.Ag$B@@1`†<}ߚ­Cz"ICa!©@D/'Í['¥TÅk g%©BB[öqnC.)C5D(^IWu©'g#BQ<,2C›\C'þ'B(4|SA,C8B|R*CbϢ \I(çDQB8AJJ*sgk#BI7¾uBUB5B°gCs@pbEB<[C%4C";STBܳ CzdDBk:3SbyBB+BIÉaۦC4B/ݢC#w8@,kºWFByŸBpiC4OBKuRgP(AB*AgCaZ÷sBoBøB|'#ReBc œ Av?BhL FC½@B2; l,$WBū?A*BmÞxhCC}C7žÏ^XCd{B(BpBCZ -*P‰1B9]*BBZ^CDZC)b ´×kϝjC5e;z`Cy=-BwL­xät3AyÁ7C&kBBCϔ!Bѓ&B_HC/ð" C`C Bi<]KqK4B50;3BC=SC#?(B`g˜wy(OB&c\¼BXküC/ s4CL BA1CFd~BC$_{:_6:Õa@hBCBAhBDWA:d@BÝqÄ ~B2CBC 'K$QCA̙C =Zǵ:ô¾BfCqB-pB8DBAB_Cdl6>C/AB~@­dr@N CC5CWB5GHECk@BCFÔ4ÃJzEA&Cm#C z-")C4JCM9yA9Ë5oBGGx"A6B_!CZeB 8wECGjA;@sJBovB(kBB{C!C)}âECC#A!ÙC^BQAІC1BCOBSleB@lTÇB3aC^O[CrA|tB`CHC BӡC`!BƖ@t Cq.C]LüqCU6[8u ^|CS`C-xB( /wB`6CBQ{ä=C>CU^Db3i5Lgeý>CBUBX:BSCkPB?ò|Էvr=B8iCDC^fn)DxA^C 0E1ZBMBm,lBm1CH[(B65fCcC^nCA`Z_XBFiM ;aAT*BU(BB wRA.HBX~Cpy/uce^RCo~ΦtB|,pC2 ,*CRCB"C[s8Rw5DJ0 B;B[$WhPF[C$bA[CWBYF)ÆCH?DÚ0Bv\0 BDBQqIBNsCXzgBo|,CKB;MB7BaVA`*BpCfC\`?ΣB@9CXDi(Y~CAÈJAJqB*BC@3h=FvyAWۦCuºCcC)B7})ÌÐregressiontests-2026.2/complex/nbnxn-ljpme-geometric/reference_s.warn000066400000000000000000000015201510733302300260670ustar00rootroot00000000000000WARNING 1 [file topol.top, line 51]: The GROMOS force fields have been parametrized with a physically incorrect multiple-time-stepping scheme for a twin-range cut-off. When used with a single-range cut-off (or a correct Trotter multiple-time-stepping scheme), physical properties, such as the density, might differ from the intended values. Since there are researchers actively working on validating GROMOS with modern integrators we have not yet removed the GROMOS force fields, but you should be aware of these issues and check if molecules in your system are affected before proceeding. Further information is available at https://gitlab.com/gromacs/gromacs/-/issues/2884, and a longer explanation of our decision to remove physically incorrect algorithms can be found at https://doi.org/10.26434/chemrxiv.11474583.v1 . regressiontests-2026.2/complex/nbnxn-ljpme-geometric/topol.top000066400000000000000000000030211510733302300245750ustar00rootroot00000000000000#include "gromos53a6.ff/forcefield.itp" #include "gromos53a6.ff/spce.itp" [ moleculetype ] ; Name nrexcl Hexane 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 CH3 1 HEX C1 1 0 15.035 2 CH2 1 HEX C2 2 0 14.027 3 CH2 1 HEX C3 3 0 14.027 4 CH2 1 HEX C4 4 0 14.027 5 CH2 1 HEX C5 5 0 14.027 6 CH3 1 HEX C6 6 0 15.035 [ bonds ] ; ai aj funct c0 c1 c2 c3 1 2 2 gb_27 2 3 2 gb_27 3 4 2 gb_27 4 5 2 gb_27 5 6 2 gb_27 [ pairs ] ; ai aj funct c0 c1 c2 c3 1 4 1 2 5 1 3 6 1 [ angles ] ; ai aj ak funct c0 c1 c2 c3 1 2 3 2 ga_15 2 3 4 2 ga_15 3 4 5 2 ga_15 4 5 6 2 ga_15 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 1 2 3 4 1 gd_34 gd_34 2 3 4 5 1 gd_34 gd_34 3 4 5 6 1 gd_34 gd_34 [ system ] water+hexane [ molecules ] SOL 400 Hexane 200 regressiontests-2026.2/complex/nbnxn-vdw-force-switch/000077500000000000000000000000001510733302300230305ustar00rootroot00000000000000regressiontests-2026.2/complex/nbnxn-vdw-force-switch/README000077500000000000000000000001711510733302300237120ustar00rootroot00000000000000This is the same as the nbnxn_pme test, but uses vdw-modifier = Force-switch rvdw-switch = 0.8 regressiontests-2026.2/complex/nbnxn-vdw-force-switch/conf.gro000066400000000000000000005034221510733302300244740ustar00rootroot00000000000000water+hexane 2400 1SOL OW 1 1.749 1.889 0.752 -0.4146 -0.4187 -0.0638 1SOL HW1 2 1.834 1.852 0.791 -0.8631 -0.1315 1.2212 1SOL HW2 3 1.751 1.878 0.653 1.3378 0.0285 -0.1139 2SOL OW 4 2.546 1.788 0.876 -0.1816 -0.3502 0.3619 2SOL HW1 5 2.530 1.858 0.806 -2.5399 -0.7388 0.4347 2SOL HW2 6 2.570 1.702 0.833 0.1740 -0.1426 0.1395 3SOL OW 7 2.145 1.316 0.058 -0.2417 -0.2653 -0.0928 3SOL HW1 8 2.116 1.221 0.062 -0.6751 -0.1740 -0.8752 3SOL HW2 9 2.088 1.371 0.119 -1.5301 -0.1405 -1.3781 4SOL OW 10 2.290 1.673 0.909 0.1017 -0.1151 -0.3044 4SOL HW1 11 2.373 1.727 0.889 0.8887 -0.2307 2.2747 4SOL HW2 12 2.312 1.602 0.976 -2.0345 -0.3692 0.1995 5SOL OW 13 2.720 1.224 0.408 -0.2721 0.6764 -0.2836 5SOL HW1 14 2.627 1.259 0.399 -0.8762 -0.5563 0.8405 5SOL HW2 15 2.785 1.297 0.390 -1.4694 1.8826 0.1477 6SOL OW 16 2.025 1.466 2.323 0.0900 -0.3593 -0.2722 6SOL HW1 17 1.960 1.459 2.248 1.0020 -0.2244 -1.1012 6SOL HW2 18 2.029 1.560 2.356 0.3929 -0.2054 -0.7272 7SOL OW 19 1.720 1.931 2.865 -0.0083 -0.0473 -0.7493 7SOL HW1 20 1.794 1.933 2.931 -0.0267 -0.6440 -0.7070 7SOL HW2 21 1.687 1.837 2.853 1.4733 -0.3490 -3.2392 8SOL OW 22 2.057 2.273 1.250 0.0813 -0.0914 -0.4199 8SOL HW1 23 2.028 2.223 1.332 0.6458 -2.1787 -1.4335 8SOL HW2 24 2.096 2.361 1.277 -0.9224 -0.1612 1.4363 9SOL OW 25 1.817 0.939 2.715 0.2973 0.7970 0.8815 9SOL HW1 26 1.786 0.924 2.621 0.7388 0.2704 0.8152 9SOL HW2 27 1.791 0.861 2.772 1.4360 0.3533 0.8294 10SOL OW 28 1.567 0.198 2.706 -0.3046 -0.2573 -0.6652 10SOL HW1 29 1.549 0.250 2.622 0.8643 -0.0528 -0.8204 10SOL HW2 30 1.659 0.157 2.700 -0.2736 -0.3857 0.4436 11SOL OW 31 2.403 1.745 2.614 0.3263 0.0195 0.8663 11SOL HW1 32 2.309 1.720 2.590 -0.0698 0.8347 1.5319 11SOL HW2 33 2.464 1.719 2.540 -0.7141 1.4665 -0.5679 12SOL OW 34 2.148 1.428 2.817 -0.4371 0.4701 -0.2720 12SOL HW1 35 2.194 1.377 2.890 0.6656 -0.1300 -1.3334 12SOL HW2 36 2.053 1.444 2.842 -0.0313 0.4729 1.3730 13SOL OW 37 1.925 1.599 1.329 0.0416 0.2786 0.1166 13SOL HW1 38 1.964 1.632 1.243 0.3564 -0.5381 -0.0615 13SOL HW2 39 1.842 1.547 1.309 -0.3848 0.8449 0.3858 14SOL OW 40 1.639 1.044 0.816 0.8920 0.1736 0.1149 14SOL HW1 41 1.669 1.138 0.800 0.7853 0.0032 -1.1998 14SOL HW2 42 1.687 0.982 0.754 0.1243 -0.4936 0.1628 15SOL OW 43 1.904 1.892 1.705 0.2712 -0.6282 0.0821 15SOL HW1 44 1.805 1.876 1.716 -0.4498 2.1262 -1.4446 15SOL HW2 45 1.932 1.865 1.612 0.4341 0.6196 -0.2478 16SOL OW 46 1.356 0.239 1.551 0.3086 -0.6438 0.0839 16SOL HW1 47 1.273 0.246 1.496 0.2801 1.3512 0.3225 16SOL HW2 48 1.354 0.153 1.603 -1.2783 -0.9346 -0.4068 17SOL OW 49 2.677 0.457 2.402 -0.8119 -0.2882 -0.4194 17SOL HW1 50 2.702 0.506 2.319 -1.6274 -1.6332 -1.5101 17SOL HW2 51 2.698 0.360 2.391 -0.1550 -0.3669 1.2885 18SOL OW 52 1.432 2.816 1.302 -0.2760 -0.3364 0.5007 18SOL HW1 53 1.446 2.914 1.319 -2.1137 0.2182 -0.8721 18SOL HW2 54 1.512 2.779 1.254 -0.2519 0.8972 -0.4524 19SOL OW 55 2.402 0.487 2.448 0.1482 -0.2774 -0.1254 19SOL HW1 56 2.382 0.570 2.395 0.9683 -0.2036 -0.3485 19SOL HW2 57 2.501 0.483 2.465 0.1144 -1.2353 -0.1526 20SOL OW 58 2.210 0.277 1.235 0.0164 0.5007 -0.8061 20SOL HW1 59 2.253 0.267 1.145 -0.8260 1.3848 -1.3216 20SOL HW2 60 2.123 0.228 1.237 0.8830 -1.0852 0.1625 21SOL OW 61 1.812 1.090 1.142 -0.0695 0.7777 -0.3529 21SOL HW1 62 1.894 1.055 1.187 -1.5899 -1.7740 0.6612 21SOL HW2 63 1.776 1.020 1.079 -1.8171 1.5574 -0.2706 22SOL OW 64 2.470 1.338 0.400 -0.2538 0.5050 -0.3236 22SOL HW1 65 2.405 1.308 0.469 -0.7932 2.5832 0.1261 22SOL HW2 66 2.438 1.309 0.309 -0.6155 -0.4203 0.0901 23SOL OW 67 1.294 2.653 1.453 0.3199 -0.3179 -0.1996 23SOL HW1 68 1.330 2.713 1.382 -3.1704 0.6939 -1.3495 23SOL HW2 69 1.216 2.698 1.498 -1.4824 -3.3084 -0.0283 24SOL OW 70 2.510 1.562 1.148 0.2015 0.0374 -0.3587 24SOL HW1 71 2.562 1.643 1.121 0.3739 0.0553 0.0265 24SOL HW2 72 2.566 1.504 1.207 0.3784 -0.7896 -1.3265 25SOL OW 73 2.073 0.472 1.091 -0.2424 0.1438 -0.1781 25SOL HW1 74 2.016 0.424 1.024 -1.0081 -0.0045 0.5506 25SOL HW2 75 2.130 0.406 1.140 0.0277 0.2004 -0.4205 26SOL OW 76 1.625 2.708 1.986 -0.3856 0.1236 -0.7379 26SOL HW1 77 1.704 2.685 1.929 0.9305 0.5549 0.8366 26SOL HW2 78 1.596 2.802 1.967 0.7237 0.6359 0.0197 27SOL OW 79 1.694 2.651 0.332 0.2145 0.4334 0.5769 27SOL HW1 80 1.633 2.571 0.335 1.5118 -0.6134 0.1531 27SOL HW2 81 1.699 2.692 0.423 -0.1142 -0.2502 0.9164 28SOL OW 82 2.393 0.734 2.257 -0.2275 0.6468 -0.1802 28SOL HW1 83 2.397 0.744 2.157 0.8102 0.3008 -0.1843 28SOL HW2 84 2.372 0.822 2.298 -2.2077 0.4943 -0.7703 29SOL OW 85 1.800 0.665 2.389 -0.1195 -0.4568 -0.1274 29SOL HW1 86 1.790 0.606 2.469 0.7105 -0.4010 0.0170 29SOL HW2 87 1.776 0.614 2.306 0.6738 -1.0285 -0.0114 30SOL OW 88 2.074 2.621 2.219 0.3712 0.7589 0.2110 30SOL HW1 89 2.021 2.626 2.304 0.8347 -0.6854 0.6174 30SOL HW2 90 2.172 2.615 2.241 0.5415 1.0586 -0.4504 31SOL OW 91 1.917 2.311 2.771 -0.2300 0.1465 -1.1336 31SOL HW1 92 1.958 2.317 2.862 -2.5742 -1.9337 0.2050 31SOL HW2 93 1.960 2.237 2.720 0.0695 0.3318 -1.1551 32SOL OW 94 2.048 1.828 0.795 0.1731 0.2263 0.0568 32SOL HW1 95 2.122 1.895 0.806 0.3429 -0.1300 1.1262 32SOL HW2 96 2.068 1.769 0.717 0.7320 0.4983 -0.0086 33SOL OW 97 1.590 1.399 0.367 -0.4009 -0.1459 0.1144 33SOL HW1 98 1.521 1.328 0.377 -0.7622 0.1651 -0.1083 33SOL HW2 99 1.672 1.361 0.325 -1.6204 0.1367 -2.7839 34SOL OW 100 2.471 2.713 1.787 0.5834 -0.2715 0.6415 34SOL HW1 101 2.567 2.734 1.806 0.8170 -1.9381 1.4353 34SOL HW2 102 2.413 2.784 1.828 1.4397 0.6514 0.3151 35SOL OW 103 1.487 1.061 2.301 0.1056 0.6461 -0.6774 35SOL HW1 104 1.476 1.087 2.396 0.7534 -0.0683 -0.3889 35SOL HW2 105 1.452 1.133 2.241 -0.0123 1.2355 0.0967 36SOL OW 106 2.206 1.128 2.071 -0.1043 0.4702 0.5481 36SOL HW1 107 2.145 1.199 2.035 0.2496 -0.1327 -1.3741 36SOL HW2 108 2.300 1.146 2.042 -0.2332 -1.5846 -1.4601 37SOL OW 109 1.506 2.145 2.027 -0.0060 -0.0893 -0.1762 37SOL HW1 110 1.584 2.207 2.022 -0.6596 0.9474 1.6257 37SOL HW2 111 1.538 2.051 2.016 1.1712 0.4355 -1.6461 38SOL OW 112 1.691 1.771 1.126 0.0930 0.1724 0.3964 38SOL HW1 113 1.741 1.687 1.108 1.0630 0.4512 1.6111 38SOL HW2 114 1.745 1.829 1.188 0.0246 2.2301 -1.3527 39SOL OW 115 2.059 1.727 0.554 -0.3076 -0.4914 0.2837 39SOL HW1 116 1.980 1.773 0.513 1.2683 0.1600 -2.2518 39SOL HW2 117 2.036 1.632 0.574 -2.4126 0.2775 1.8743 40SOL OW 118 1.286 0.994 0.566 0.6400 -0.2381 -0.7876 40SOL HW1 119 1.314 0.930 0.638 0.6199 -0.4398 -0.9588 40SOL HW2 120 1.207 0.956 0.518 0.0004 0.3761 -0.2331 41SOL OW 121 2.710 0.559 1.661 0.2735 0.0959 0.1860 41SOL HW1 122 2.762 0.594 1.583 1.8338 0.8774 1.5000 41SOL HW2 123 2.765 0.490 1.709 -0.5857 -0.2547 0.6888 42SOL OW 124 2.168 1.541 1.490 -0.4625 0.1348 -0.2689 42SOL HW1 125 2.071 1.520 1.479 -0.5535 0.6510 -0.4697 42SOL HW2 126 2.203 1.580 1.405 0.0806 -0.6348 -0.4150 43SOL OW 127 1.473 2.940 2.245 -0.1564 0.2986 -0.3196 43SOL HW1 128 1.555 2.973 2.199 0.1596 0.9428 0.6703 43SOL HW2 129 1.477 2.840 2.253 -0.2996 0.1555 -1.7987 44SOL OW 130 2.079 2.411 1.672 0.2848 -0.3281 -0.4987 44SOL HW1 131 2.095 2.460 1.758 -0.9620 -0.6969 -0.0347 44SOL HW2 132 2.148 2.437 1.605 1.5388 -0.3598 0.7510 45SOL OW 133 1.449 2.412 1.400 -0.0666 -0.1122 0.0075 45SOL HW1 134 1.410 2.501 1.424 -1.1442 -0.9103 1.3921 45SOL HW2 135 1.465 2.408 1.301 0.3533 1.7252 -0.0384 46SOL OW 136 2.260 2.369 2.543 0.1550 -0.4632 0.4674 46SOL HW1 137 2.267 2.278 2.502 0.3773 -0.7693 1.1578 46SOL HW2 138 2.166 2.402 2.534 0.0359 -0.8288 0.3374 47SOL OW 139 2.153 0.542 1.612 -0.3156 0.5095 -0.3967 47SOL HW1 140 2.125 0.579 1.700 0.2198 0.0202 -0.0119 47SOL HW2 141 2.074 0.538 1.550 -1.1264 -0.8922 0.6781 48SOL OW 142 1.633 1.299 2.432 0.0995 -0.4828 0.4736 48SOL HW1 143 1.630 1.288 2.333 0.1329 -2.8511 0.6752 48SOL HW2 144 1.725 1.279 2.466 0.7947 2.7761 0.8205 49SOL OW 145 2.141 1.401 1.198 0.6349 0.4964 0.1264 49SOL HW1 146 2.112 1.448 1.115 0.6990 -0.8076 -0.6516 49SOL HW2 147 2.195 1.464 1.254 -0.8934 1.9515 0.0585 50SOL OW 148 1.847 2.304 0.378 0.3436 -0.7087 0.3364 50SOL HW1 149 1.777 2.339 0.316 -1.1015 -0.0204 2.2776 50SOL HW2 150 1.930 2.358 0.368 -0.1747 -0.0152 -0.3370 51SOL OW 151 2.211 2.081 1.496 0.0250 0.2092 0.3272 51SOL HW1 152 2.118 2.115 1.509 0.7696 2.2710 0.6745 51SOL HW2 153 2.238 2.028 1.576 -0.6741 0.0268 0.4474 52SOL OW 154 1.660 2.903 0.163 -0.3358 -0.3642 0.0644 52SOL HW1 155 1.658 2.907 0.063 1.0428 -0.8104 0.0092 52SOL HW2 156 1.651 2.808 0.194 0.3744 -0.3510 0.3250 53SOL OW 157 2.325 1.794 0.536 -0.4324 0.1812 -0.5985 53SOL HW1 158 2.381 1.720 0.499 -0.6762 -0.5207 0.3981 53SOL HW2 159 2.228 1.769 0.531 -0.4890 0.2200 0.1689 54SOL OW 160 1.488 0.735 1.579 0.3419 0.4725 0.9173 54SOL HW1 161 1.449 0.822 1.548 0.7164 0.6925 1.0535 54SOL HW2 162 1.455 0.661 1.521 0.1854 0.7356 0.6671 55SOL OW 163 2.218 2.069 0.912 -0.1199 0.5362 -0.6645 55SOL HW1 164 2.292 2.043 0.974 0.2951 1.7470 -0.6123 55SOL HW2 165 2.135 2.086 0.965 -0.3943 -0.6274 -0.7013 56SOL OW 166 2.397 0.107 2.549 0.7043 0.4011 -0.4183 56SOL HW1 167 2.484 0.066 2.524 0.3011 0.2266 -1.5967 56SOL HW2 168 2.413 0.199 2.586 1.3912 0.2862 -0.4173 57SOL OW 169 1.540 2.487 2.129 0.2685 -0.1448 -0.8806 57SOL HW1 170 1.562 2.562 2.066 -0.9099 0.8769 -0.1149 57SOL HW2 171 1.523 2.404 2.076 -1.8747 0.9566 -2.0620 58SOL OW 172 2.008 0.934 0.760 -0.6288 -0.7566 0.1847 58SOL HW1 173 1.977 0.888 0.843 -0.2909 0.9987 1.3411 58SOL HW2 174 1.940 0.921 0.688 -1.1147 -2.0053 0.8408 59SOL OW 175 2.405 0.700 0.123 -1.0499 0.1987 0.0959 59SOL HW1 176 2.412 0.766 0.048 -1.2208 0.5553 0.3945 59SOL HW2 177 2.491 0.699 0.174 -0.0830 -1.6416 -1.4146 60SOL OW 178 1.780 0.097 1.018 -0.0628 0.3156 0.0186 60SOL HW1 179 1.721 0.137 1.088 0.0589 -1.1051 0.9774 60SOL HW2 180 1.750 0.127 0.927 -3.0615 -1.2561 0.3712 61SOL OW 181 1.500 0.731 0.455 0.1642 0.1213 -0.0613 61SOL HW1 182 1.480 0.734 0.553 1.0167 -0.8167 0.1554 61SOL HW2 183 1.495 0.637 0.423 0.7201 0.3180 -0.7438 62SOL OW 184 1.456 1.880 1.596 0.0344 0.3461 0.2249 62SOL HW1 185 1.503 1.939 1.530 -1.0079 0.6613 -0.2611 62SOL HW2 186 1.439 1.790 1.554 -0.5185 0.5056 0.1005 63SOL OW 187 1.944 2.972 2.292 0.5152 -0.4628 -0.0811 63SOL HW1 188 1.943 2.911 2.213 0.9023 0.4337 -0.7946 63SOL HW2 189 2.037 2.978 2.328 0.3589 -0.7896 0.3824 64SOL OW 190 1.706 2.538 1.749 -0.1210 0.3412 -0.2252 64SOL HW1 191 1.743 2.484 1.825 0.4864 2.3163 0.9858 64SOL HW2 192 1.644 2.482 1.695 0.9429 -1.7072 0.5625 65SOL OW 193 1.889 1.469 2.108 -0.3008 -0.4153 0.1607 65SOL HW1 194 1.898 1.567 2.093 -0.5606 -0.5220 -0.7833 65SOL HW2 195 1.954 1.420 2.049 -0.7704 -0.8367 -0.0187 66SOL OW 196 1.611 1.667 0.297 -0.0248 -0.1681 -0.2340 66SOL HW1 197 1.597 1.584 0.351 1.5942 -0.6405 -0.4862 66SOL HW2 198 1.544 1.669 0.222 -1.7623 0.0989 1.2647 67SOL OW 199 2.197 2.932 1.114 -0.2055 -0.3632 -0.2182 67SOL HW1 200 2.138 3.004 1.150 -0.4379 -0.7743 0.2380 67SOL HW2 201 2.288 2.969 1.095 -0.6936 0.3621 -1.2442 68SOL OW 202 1.951 0.679 2.075 0.1668 0.9043 -0.3523 68SOL HW1 203 1.864 0.676 2.124 0.9391 -0.0069 1.0392 68SOL HW2 204 1.994 0.768 2.091 0.3177 0.6893 0.4704 69SOL OW 205 1.468 0.273 2.430 0.1851 -0.1905 -0.3093 69SOL HW1 206 1.412 0.204 2.385 0.2510 -0.8525 0.6175 69SOL HW2 207 1.559 0.273 2.389 0.6020 -1.5889 0.5664 70SOL OW 208 1.173 2.650 2.908 -0.0198 -0.3575 -0.1852 70SOL HW1 209 1.095 2.589 2.920 0.1219 -0.2279 1.6154 70SOL HW2 210 1.237 2.610 2.842 -0.7206 -1.3329 -0.2868 71SOL OW 211 2.065 2.899 2.600 -0.6373 0.3987 -0.5555 71SOL HW1 212 2.055 2.808 2.559 1.9741 0.1060 -0.6906 71SOL HW2 213 2.102 2.963 2.532 -0.6596 1.0964 0.0735 72SOL OW 214 1.655 1.786 1.755 0.0006 0.1892 0.1945 72SOL HW1 215 1.694 1.699 1.723 0.6715 0.3452 0.5658 72SOL HW2 216 1.572 1.807 1.702 -0.0102 -0.5349 -0.0862 73SOL OW 217 1.765 0.073 1.766 -0.4209 0.2725 -0.1767 73SOL HW1 218 1.780 0.029 1.677 1.0936 1.6959 -0.6855 73SOL HW2 219 1.846 0.125 1.791 -0.8279 -0.0942 2.0815 74SOL OW 220 1.853 1.693 0.117 0.1217 0.0884 0.2979 74SOL HW1 221 1.863 1.786 0.081 -1.4271 0.6808 1.3154 74SOL HW2 222 1.766 1.685 0.165 0.7962 -1.5420 1.3115 75SOL OW 223 2.570 2.575 0.500 -0.1607 0.2261 -0.1800 75SOL HW1 224 2.619 2.599 0.584 1.7057 0.0907 -1.1596 75SOL HW2 225 2.535 2.481 0.508 -0.3014 0.3395 0.5809 76SOL OW 226 1.672 1.313 2.160 0.3039 0.1371 0.3767 76SOL HW1 227 1.716 1.223 2.170 0.7239 0.2271 -0.5926 76SOL HW2 228 1.742 1.384 2.156 -0.0431 0.6177 1.9001 77SOL OW 229 1.705 0.778 1.725 -0.5223 0.0739 -0.1615 77SOL HW1 230 1.630 0.757 1.663 -0.4444 2.2022 -1.0543 77SOL HW2 231 1.689 0.867 1.768 1.7517 0.8865 -0.8548 78SOL OW 232 2.762 2.705 2.092 -0.2895 -0.3106 -0.0672 78SOL HW1 233 2.835 2.637 2.085 0.2660 0.2569 0.1623 78SOL HW2 234 2.673 2.659 2.085 0.0705 -1.1148 0.5081 79SOL OW 235 2.198 2.206 1.948 -0.7016 -0.5510 -0.1290 79SOL HW1 236 2.218 2.275 1.878 0.3703 -1.7478 -1.0508 79SOL HW2 237 2.221 2.243 2.038 -1.9923 0.9746 -0.3867 80SOL OW 238 2.051 1.658 1.063 -0.3378 0.2026 -0.1952 80SOL HW1 239 1.972 1.631 1.008 -0.5552 0.8787 -0.2258 80SOL HW2 240 2.119 1.703 1.005 -0.3534 0.4776 -0.0061 81SOL OW 241 2.240 1.396 2.569 -0.4919 -0.2859 -0.1731 81SOL HW1 242 2.206 1.408 2.662 -2.2936 1.4246 -0.9742 81SOL HW2 243 2.223 1.303 2.539 -1.0280 -0.5053 0.7666 82SOL OW 244 1.616 0.041 0.386 -0.2713 -0.3298 0.1738 82SOL HW1 245 1.637 3.006 0.302 -1.0172 -0.1714 -0.1131 82SOL HW2 246 1.624 2.994 0.464 -1.2080 -0.9192 -0.1776 83SOL OW 247 1.829 2.038 0.287 0.2655 0.0798 0.4410 83SOL HW1 248 1.737 2.048 0.249 0.2818 0.2729 0.4505 83SOL HW2 249 1.870 2.128 0.300 -1.2939 0.3861 4.8610 84SOL OW 250 2.120 0.424 0.435 -0.4625 0.4540 -0.8941 84SOL HW1 251 2.192 0.454 0.497 -0.8300 -0.1137 -0.1880 84SOL HW2 252 2.144 0.335 0.396 -0.8748 0.1588 -0.4875 85SOL OW 253 1.426 1.073 1.167 0.2872 -0.0433 0.5103 85SOL HW1 254 1.327 1.084 1.172 0.1925 -0.6304 0.0139 85SOL HW2 255 1.471 1.159 1.193 -0.3414 0.1331 1.0410 86SOL OW 256 1.744 1.763 2.423 0.3246 0.3001 -0.1788 86SOL HW1 257 1.843 1.758 2.408 0.3398 -0.9430 0.2734 86SOL HW2 258 1.719 1.857 2.446 1.0860 1.0879 -2.3260 87SOL OW 259 1.872 0.243 2.340 0.0921 0.2086 -0.2666 87SOL HW1 260 1.893 0.145 2.341 -1.0055 -0.0461 -0.6924 87SOL HW2 261 1.874 0.278 2.434 0.0612 -0.3195 -0.0650 88SOL OW 262 2.130 2.686 0.188 0.5186 0.0789 -0.1396 88SOL HW1 263 2.195 2.637 0.129 1.3245 1.4619 -0.4450 88SOL HW2 264 2.037 2.656 0.167 1.0085 -1.8639 0.2287 89SOL OW 265 1.575 1.651 1.453 -0.2153 -0.4221 -0.0390 89SOL HW1 266 1.585 1.746 1.421 0.1310 -0.8958 -1.3970 89SOL HW2 267 1.631 1.591 1.396 0.3516 -1.3355 1.4353 90SOL OW 268 2.286 1.655 1.273 -0.4092 -0.2058 0.0303 90SOL HW1 269 2.295 1.749 1.306 -1.6456 0.0344 -0.2759 90SOL HW2 270 2.368 1.629 1.223 -0.7653 1.3494 -1.4454 91SOL OW 271 2.055 1.325 1.932 -0.0191 -0.0579 -0.1605 91SOL HW1 272 2.115 1.404 1.937 0.0760 -0.1406 0.0134 91SOL HW2 273 2.019 1.315 1.839 -1.6682 1.3863 0.2678 92SOL OW 274 1.954 1.903 1.186 -0.0053 0.1537 -0.2350 92SOL HW1 275 2.009 1.830 1.145 1.5355 0.9700 0.3003 92SOL HW2 276 1.953 1.982 1.125 -1.1914 -0.0883 -0.5524 93SOL OW 277 1.424 2.516 0.312 0.7247 -0.4247 -0.5993 93SOL HW1 278 1.399 2.590 0.250 2.0935 -0.2409 -0.9579 93SOL HW2 279 1.385 2.430 0.279 -3.2629 0.4401 1.2777 94SOL OW 280 1.455 0.524 3.009 0.6641 -0.2724 0.3206 94SOL HW1 281 1.385 0.495 0.059 1.0694 -0.6703 0.5864 94SOL HW2 282 1.511 0.445 2.983 -0.2493 -0.4041 -1.4636 95SOL OW 283 2.432 1.394 2.358 -0.0407 -0.2745 0.3647 95SOL HW1 284 2.376 1.378 2.276 0.4602 -1.1587 0.1872 95SOL HW2 285 2.372 1.405 2.437 -0.5329 0.5892 -0.1044 96SOL OW 286 1.925 2.091 0.629 0.4492 -0.0456 0.0812 96SOL HW1 287 1.853 2.043 0.678 0.1787 0.2499 -0.0189 96SOL HW2 288 1.919 2.189 0.647 1.2206 -0.0793 0.5747 97SOL OW 289 1.581 2.475 0.843 -0.2157 0.6449 -0.5513 97SOL HW1 290 1.603 2.381 0.819 2.8320 1.5465 -1.7212 97SOL HW2 291 1.547 2.523 0.763 0.4051 1.0937 -0.5536 98SOL OW 292 2.516 1.855 0.285 -0.6172 0.5569 -0.1671 98SOL HW1 293 2.539 1.774 0.340 0.1458 0.6115 -0.3953 98SOL HW2 294 2.483 1.826 0.195 -1.5128 0.4768 0.1787 99SOL OW 295 2.072 2.131 2.648 0.0924 -0.8628 0.2824 99SOL HW1 296 2.020 2.046 2.638 0.0030 -0.7092 -0.6166 99SOL HW2 297 2.159 2.123 2.600 -0.1770 -0.2341 -0.3265 100SOL OW 298 2.280 1.003 1.728 -0.4790 0.1981 0.2221 100SOL HW1 299 2.305 1.094 1.762 0.6242 0.8555 -2.1276 100SOL HW2 300 2.359 0.942 1.734 -0.1717 0.4047 -1.2799 101SOL OW 301 2.168 1.994 2.964 0.1559 0.0535 0.5055 101SOL HW1 302 2.189 1.910 2.914 -3.3488 -1.1120 0.7424 101SOL HW2 303 2.194 1.981 0.045 -0.6177 -0.9087 0.6039 102SOL OW 304 1.692 1.919 1.996 -0.3579 0.0857 0.2564 102SOL HW1 305 1.665 1.858 2.070 0.4227 -0.5039 0.0689 102SOL HW2 306 1.668 1.878 1.908 0.9113 -0.3481 0.0978 103SOL OW 307 1.508 1.108 2.601 -0.0384 0.0135 -0.1907 103SOL HW1 308 1.570 1.042 2.643 -0.4005 -1.1868 -1.4605 103SOL HW2 309 1.562 1.178 2.554 0.3583 -0.2901 -0.1977 104SOL OW 310 1.917 0.479 0.228 -0.7068 -0.2869 -0.4995 104SOL HW1 311 1.830 0.443 0.262 -0.2156 -1.7195 -0.6945 104SOL HW2 312 1.986 0.473 0.301 -1.0608 2.1142 0.1112 105SOL OW 313 2.334 2.675 2.813 0.3358 0.3267 -0.4510 105SOL HW1 314 2.382 2.763 2.812 0.6222 0.2345 1.3285 105SOL HW2 315 2.336 2.638 2.906 -0.8782 -0.9700 -0.9177 106SOL OW 316 1.970 2.228 1.509 0.4568 -0.1336 0.6969 106SOL HW1 317 2.001 2.295 1.576 -0.0024 1.5042 -0.6552 106SOL HW2 318 1.874 2.245 1.487 0.6916 -0.3761 -0.6382 107SOL OW 319 2.326 0.529 0.618 0.3057 -0.0112 -0.1038 107SOL HW1 320 2.299 0.574 0.703 2.1270 -0.1864 0.6140 107SOL HW2 321 2.403 0.578 0.576 1.1062 -1.3553 -0.2876 108SOL OW 322 2.167 1.898 2.120 0.3442 -0.4175 0.1117 108SOL HW1 323 2.222 1.856 2.047 -0.4971 -2.4401 0.5849 108SOL HW2 324 2.092 1.950 2.079 -0.3990 -1.9185 -0.4959 109SOL OW 325 1.749 2.317 1.965 0.5055 0.6392 0.4533 109SOL HW1 326 1.788 2.248 1.905 0.2119 0.5010 0.4235 109SOL HW2 327 1.818 2.344 2.033 0.8477 0.8193 0.0412 110SOL OW 328 1.568 1.431 2.988 -0.0593 -0.8851 0.2533 110SOL HW1 329 1.519 1.359 2.938 1.0188 -0.0151 -2.2052 110SOL HW2 330 1.644 1.391 0.023 0.6792 -1.4926 -1.2909 111SOL OW 331 2.301 0.635 0.866 0.1676 -0.0069 -0.2463 111SOL HW1 332 2.235 0.664 0.935 1.1004 0.5530 0.4450 111SOL HW2 333 2.386 0.607 0.911 0.2978 -1.0270 -1.0955 112SOL OW 334 2.395 0.896 1.429 0.7983 0.0319 -0.3868 112SOL HW1 335 2.367 0.958 1.502 -2.3573 0.2254 -1.6286 112SOL HW2 336 2.386 0.802 1.460 1.7500 0.1090 0.1831 113SOL OW 337 1.937 2.384 2.130 -0.0690 0.3706 -0.0324 113SOL HW1 338 1.946 2.473 2.174 -0.1191 -0.5605 1.9722 113SOL HW2 339 2.015 2.327 2.154 -0.5100 -0.4526 -0.5064 114SOL OW 340 2.284 2.317 2.804 0.2168 0.1190 -0.0904 114SOL HW1 341 2.197 2.268 2.806 0.3867 -0.1893 -0.0616 114SOL HW2 342 2.299 2.357 2.714 -0.0178 0.2887 -0.0534 115SOL OW 343 1.967 0.087 0.588 -0.2856 -0.2697 -0.1780 115SOL HW1 344 1.989 0.115 0.495 1.5908 -1.1964 -0.0634 115SOL HW2 345 2.003 3.011 0.605 -0.4491 -0.0528 1.5179 116SOL OW 346 1.461 1.693 0.084 1.1335 0.2228 0.1165 116SOL HW1 347 1.462 1.594 0.066 1.6485 0.4296 -1.1420 116SOL HW2 348 1.493 1.741 0.002 -2.1165 1.6255 -0.4626 117SOL OW 349 2.536 2.242 0.184 0.3337 -0.8750 0.3805 117SOL HW1 350 2.550 2.204 0.093 1.0767 -0.1100 0.1564 117SOL HW2 351 2.510 2.170 0.247 -0.6598 -1.3412 -0.5311 118SOL OW 352 1.661 2.323 0.154 -0.2241 -0.0363 0.0081 118SOL HW1 353 1.673 2.386 0.078 -1.3084 -0.0699 -0.2120 118SOL HW2 354 1.626 2.236 0.120 0.7465 -0.5741 0.3735 119SOL OW 355 2.122 2.522 1.928 0.3549 0.0069 -0.5823 119SOL HW1 356 2.096 2.509 2.023 -0.3052 0.7050 -0.6564 119SOL HW2 357 2.220 2.544 1.923 1.2267 -3.2496 -0.3575 120SOL OW 358 1.599 0.547 1.860 -0.5284 -0.0842 -0.0823 120SOL HW1 359 1.563 0.470 1.807 -0.8340 -0.6649 0.9441 120SOL HW2 360 1.629 0.619 1.798 -2.5737 0.0283 -1.0308 121SOL OW 361 2.410 1.064 1.094 0.3075 -0.2736 -0.3043 121SOL HW1 362 2.440 1.040 1.186 0.8162 -0.1328 -0.4309 121SOL HW2 363 2.474 1.026 1.027 -0.1684 -0.5471 -0.6112 122SOL OW 364 1.969 1.207 0.504 0.5294 0.4899 -0.3756 122SOL HW1 365 2.000 1.202 0.599 -0.2109 0.7583 -0.1165 122SOL HW2 366 2.004 1.128 0.453 0.7961 0.2624 0.1600 123SOL OW 367 1.965 1.474 0.631 -0.3215 -0.6181 -0.1486 123SOL HW1 368 1.983 1.384 0.590 0.7560 0.4870 -2.2881 123SOL HW2 369 1.872 1.502 0.610 -0.2384 -0.6831 -0.6098 124SOL OW 370 2.194 2.133 2.391 -0.5455 -0.2454 0.0345 124SOL HW1 371 2.102 2.127 2.354 -1.1664 -1.0799 1.6288 124SOL HW2 372 2.234 2.042 2.398 -0.4864 -0.1401 1.4250 125SOL OW 373 1.675 0.625 2.119 -0.4228 0.1916 -0.3427 125SOL HW1 374 1.632 0.715 2.129 -0.1818 0.6596 -2.8744 125SOL HW2 375 1.631 0.575 2.045 0.9737 -0.8387 -0.5163 126SOL OW 376 2.442 2.090 1.860 -0.1469 -0.1407 -0.1991 126SOL HW1 377 2.377 2.131 1.924 0.1045 -0.6937 0.4121 126SOL HW2 378 2.423 2.124 1.768 0.0751 1.3764 0.2891 127SOL OW 379 1.612 1.742 2.190 0.5309 -0.5783 0.2820 127SOL HW1 380 1.534 1.679 2.186 0.1510 -0.1137 0.2185 127SOL HW2 381 1.664 1.725 2.273 0.8782 -1.4894 -0.1097 128SOL OW 382 2.569 0.887 1.675 0.5700 0.3023 0.1213 128SOL HW1 383 2.654 0.879 1.727 1.3073 -0.5678 -1.1555 128SOL HW2 384 2.591 0.902 1.578 -0.7503 1.8526 0.0204 129SOL OW 385 2.660 1.786 1.122 -0.8103 0.1874 -0.2225 129SOL HW1 386 2.659 1.788 1.022 -3.1452 1.0324 -0.2464 129SOL HW2 387 2.684 1.877 1.156 0.9811 -0.3446 0.0452 130SOL OW 388 1.695 1.544 2.572 -0.0724 -0.3121 -0.4968 130SOL HW1 389 1.705 1.610 2.498 -2.5597 0.0205 -0.6511 130SOL HW2 390 1.690 1.452 2.535 0.8247 -0.3471 -0.5322 131SOL OW 391 2.197 1.977 0.215 0.0622 0.2432 -0.0378 131SOL HW1 392 2.227 1.884 0.236 1.0662 0.1742 -1.5962 131SOL HW2 393 2.146 2.014 0.292 -2.1137 -2.3065 -0.1274 132SOL OW 394 2.530 1.146 2.274 -0.2228 -0.0902 -0.1932 132SOL HW1 395 2.474 1.094 2.339 -0.6713 -0.3447 -0.7705 132SOL HW2 396 2.543 1.239 2.308 3.1027 -1.2922 2.3672 133SOL OW 397 1.516 2.649 2.827 -0.3515 0.4020 0.1001 133SOL HW1 398 1.457 2.626 2.750 -0.0710 0.5138 -0.1515 133SOL HW2 399 1.486 2.735 2.868 -1.2989 -0.2928 0.9376 134SOL OW 400 1.369 2.633 2.264 -0.2720 -0.7143 -0.3544 134SOL HW1 401 1.455 2.586 2.246 0.5374 0.2266 0.8694 134SOL HW2 402 1.292 2.574 2.238 0.6989 -2.3311 0.3162 135SOL OW 403 1.802 0.776 0.356 -0.2572 -0.1250 0.3750 135SOL HW1 404 1.708 0.810 0.355 -0.9425 -1.8865 0.2498 135SOL HW2 405 1.840 0.779 0.264 -0.2013 0.5459 0.4172 136SOL OW 406 1.876 2.587 0.131 0.0636 -0.1747 -0.7952 136SOL HW1 407 1.810 2.534 0.078 -0.0761 -1.8208 0.9280 136SOL HW2 408 1.827 2.651 0.190 0.0461 -0.6693 -0.2682 137SOL OW 409 2.034 1.524 0.214 -0.3557 0.2005 0.2357 137SOL HW1 410 2.126 1.562 0.220 -0.4386 0.2476 1.7152 137SOL HW2 411 1.970 1.595 0.185 0.1667 -0.0185 -1.5225 138SOL OW 412 1.786 1.829 0.483 -0.2050 -0.3420 -0.4550 138SOL HW1 413 1.745 1.771 0.412 0.1762 -0.3526 -0.6676 138SOL HW2 414 1.817 1.915 0.441 0.1673 -0.4164 -0.3303 139SOL OW 415 1.798 1.555 0.933 0.0749 -0.0389 0.4335 139SOL HW1 416 1.824 1.476 0.988 -1.6436 -1.5776 -0.8442 139SOL HW2 417 1.803 1.531 0.836 -3.2505 0.3932 0.0548 140SOL OW 418 2.217 2.371 2.240 -0.1768 0.3557 -0.0388 140SOL HW1 419 2.225 2.289 2.298 -0.2837 1.6467 1.8992 140SOL HW2 420 2.293 2.433 2.260 0.2303 0.5015 -1.9177 141SOL OW 421 1.642 1.041 0.031 0.0608 0.4016 0.0699 141SOL HW1 422 1.605 0.948 0.030 0.5897 0.1882 -0.2363 141SOL HW2 423 1.589 1.099 2.984 1.0532 -0.2395 -1.4562 142SOL OW 424 2.418 0.006 0.523 -0.0949 -0.0854 -0.3094 142SOL HW1 425 2.358 0.021 0.601 -0.4988 -0.0015 -0.6308 142SOL HW2 426 2.466 0.091 0.501 0.8020 -0.3681 0.4791 143SOL OW 427 2.460 0.822 0.530 0.1329 0.1227 0.3050 143SOL HW1 428 2.389 0.892 0.543 0.4210 0.0406 2.7614 143SOL HW2 429 2.496 0.794 0.619 1.9728 -1.1886 -0.7834 144SOL OW 430 2.467 0.735 1.981 0.2594 -0.3636 -0.3731 144SOL HW1 431 2.371 0.751 1.957 -0.5885 -2.2242 1.4525 144SOL HW2 432 2.518 0.821 1.972 -1.4650 0.6000 -1.7226 145SOL OW 433 2.590 2.127 1.243 0.4805 0.1550 0.4038 145SOL HW1 434 2.570 2.225 1.240 -1.3010 -0.2001 -3.0064 145SOL HW2 435 2.550 2.088 1.326 1.3813 2.2761 1.9318 146SOL OW 436 2.341 1.258 0.614 0.7128 0.3683 -0.5988 146SOL HW1 437 2.300 1.333 0.666 0.7633 1.6413 -2.3300 146SOL HW2 438 2.287 1.175 0.628 -1.2338 1.4803 -1.1215 147SOL OW 439 1.389 2.148 1.771 -0.3761 0.3862 0.5864 147SOL HW1 440 1.412 2.173 1.865 0.3426 0.2181 0.4614 147SOL HW2 441 1.360 2.052 1.768 0.3582 0.1628 0.5225 148SOL OW 442 1.848 3.009 1.392 -0.1763 -0.2143 -0.4130 148SOL HW1 443 1.864 2.949 1.470 1.2661 1.1880 0.4088 148SOL HW2 444 1.750 0.013 1.385 -0.4886 -1.4496 0.1805 149SOL OW 445 1.213 2.963 2.540 0.5435 -0.3099 -0.3132 149SOL HW1 446 1.221 3.015 2.455 0.6556 0.0922 -0.0602 149SOL HW2 447 1.129 2.990 2.588 1.5845 1.1065 0.7861 150SOL OW 448 2.578 1.623 0.456 0.2668 -0.3418 -0.2100 150SOL HW1 449 2.527 1.558 0.400 -0.8523 0.4281 -0.1249 150SOL HW2 450 2.587 1.588 0.549 1.6761 -1.3900 -0.7180 151SOL OW 451 2.252 0.025 0.738 0.0998 0.2141 0.0921 151SOL HW1 452 2.175 2.999 0.786 -0.5165 -0.7389 -1.6379 151SOL HW2 453 2.278 0.111 0.784 -1.2410 -0.0141 1.3515 152SOL OW 454 2.126 1.134 2.326 0.0847 0.2104 0.0662 152SOL HW1 455 2.180 1.162 2.247 -0.8186 1.1340 -0.2540 152SOL HW2 456 2.145 1.196 2.403 -0.8996 0.8973 -0.2205 153SOL OW 457 1.615 2.729 2.507 -0.8495 0.0528 -0.0486 153SOL HW1 458 1.658 2.700 2.593 -1.6934 2.4129 1.2561 153SOL HW2 459 1.516 2.733 2.520 -1.0671 -0.3423 -1.4288 154SOL OW 460 1.612 2.671 1.166 -0.5368 0.2066 -0.2600 154SOL HW1 461 1.691 2.632 1.213 0.1275 0.5026 -1.1237 154SOL HW2 462 1.545 2.599 1.148 0.2464 -0.3603 -0.9640 155SOL OW 463 1.665 2.025 2.467 0.1827 0.0241 -0.0263 155SOL HW1 464 1.655 2.087 2.544 -1.9595 -1.2240 0.7622 155SOL HW2 465 1.622 2.065 2.386 -1.7339 -0.6373 0.6305 156SOL OW 466 2.409 2.600 2.571 -0.1148 0.1984 0.6594 156SOL HW1 467 2.391 2.631 2.664 -0.6554 0.2339 0.5431 156SOL HW2 468 2.356 2.518 2.552 0.3854 -0.1037 0.5526 157SOL OW 469 1.618 1.114 1.525 0.5136 -0.1494 -0.0094 157SOL HW1 470 1.666 1.077 1.605 0.2521 -0.8224 -0.1587 157SOL HW2 471 1.557 1.188 1.554 1.3069 0.4116 0.2428 158SOL OW 472 1.490 1.187 2.870 0.0764 0.3449 -0.5498 158SOL HW1 473 1.395 1.191 2.899 0.5069 -1.6625 1.4152 158SOL HW2 474 1.494 1.179 2.770 -1.8491 -0.4035 -0.6109 159SOL OW 475 2.269 0.257 1.902 0.6435 0.3823 0.5411 159SOL HW1 476 2.242 0.337 1.955 -1.0659 -0.2394 0.6982 159SOL HW2 477 2.307 0.286 1.814 -0.5055 1.3822 0.3489 160SOL OW 478 2.408 0.910 2.956 0.5051 0.9169 -0.3172 160SOL HW1 479 2.481 0.972 2.983 -0.1562 0.7721 2.0523 160SOL HW2 480 2.319 0.952 2.978 0.0355 -0.6753 1.0317 161SOL OW 481 2.492 2.408 1.218 -0.3583 -0.0931 0.3414 161SOL HW1 482 2.419 2.387 1.152 0.1398 -1.0552 0.0733 161SOL HW2 483 2.581 2.400 1.172 0.1750 -3.2270 1.6232 162SOL OW 484 1.488 0.470 0.356 0.2364 -0.2408 0.2110 162SOL HW1 485 1.395 0.444 0.330 0.3696 0.7153 -1.3100 162SOL HW2 486 1.554 0.419 0.301 0.6954 -1.8830 2.1743 163SOL OW 487 1.885 1.500 2.944 0.5762 -0.4980 0.8191 163SOL HW1 488 1.862 1.417 2.995 -0.0283 -0.0184 1.3477 163SOL HW2 489 1.876 1.579 3.004 -0.9318 0.1679 -0.2449 164SOL OW 490 2.252 2.276 0.703 -0.5422 0.6262 -0.4935 164SOL HW1 491 2.229 2.216 0.780 -1.8346 -1.0266 -2.0854 164SOL HW2 492 2.195 2.358 0.708 -1.2366 0.1363 -0.1488 165SOL OW 493 1.599 2.042 0.089 0.2140 -0.5804 -0.3437 165SOL HW1 494 1.508 2.007 0.110 -0.6332 0.0893 -2.6318 165SOL HW2 495 1.639 1.989 0.015 1.8554 -1.0604 0.8388 166SOL OW 496 1.926 2.180 1.796 -0.0850 0.2151 -0.3752 166SOL HW1 497 1.964 2.273 1.792 1.6749 -0.4021 0.6851 166SOL HW2 498 1.975 2.121 1.732 -0.9039 -0.0868 -0.7318 167SOL OW 499 2.598 2.512 0.235 0.6061 -0.0508 0.3890 167SOL HW1 500 2.590 2.414 0.215 -0.1154 0.4530 -2.1019 167SOL HW2 501 2.575 2.528 0.331 0.1403 -2.2530 0.6999 168SOL OW 502 2.285 1.713 2.861 -0.0341 -0.3671 -0.2549 168SOL HW1 503 2.234 1.631 2.836 -1.2654 1.1339 -3.0847 168SOL HW2 504 2.341 1.742 2.784 -0.0282 1.7394 0.4891 169SOL OW 505 1.736 2.452 2.957 -0.6483 -0.6278 0.1081 169SOL HW1 506 1.801 2.419 2.889 0.7933 -0.7056 1.4658 169SOL HW2 507 1.653 2.486 2.911 0.5472 -0.0236 -1.7117 170SOL OW 508 1.991 2.380 2.477 0.2583 -0.0369 -0.0779 170SOL HW1 509 1.921 2.374 2.548 1.0687 2.0476 0.9876 170SOL HW2 510 1.961 2.329 2.396 -0.2257 -3.4350 2.0653 171SOL OW 511 2.621 0.760 0.797 -0.4017 0.3028 0.4541 171SOL HW1 512 2.598 0.700 0.874 -0.4385 0.7012 0.7541 171SOL HW2 513 2.642 0.704 0.717 -0.1862 -0.1191 0.8013 172SOL OW 514 1.766 1.548 1.669 0.3608 0.1762 -0.2016 172SOL HW1 515 1.807 1.458 1.686 0.2091 0.2591 0.6532 172SOL HW2 516 1.748 1.558 1.571 -0.3134 -1.0327 -0.2275 173SOL OW 517 1.509 2.547 0.600 0.1287 -0.5372 0.3854 173SOL HW1 518 1.485 2.515 0.509 -0.8615 -0.8382 0.7406 173SOL HW2 519 1.574 2.623 0.592 0.0566 -0.5611 -0.5684 174SOL OW 520 2.113 0.256 2.744 0.4410 -0.2720 0.4750 174SOL HW1 521 2.089 0.160 2.761 1.9587 -0.4916 1.5894 174SOL HW2 522 2.212 0.265 2.738 0.2854 1.0800 -0.7655 175SOL OW 523 2.332 2.517 0.014 0.0689 0.0954 -0.4392 175SOL HW1 524 2.408 2.519 0.079 0.4492 2.0965 -0.8626 175SOL HW2 525 2.331 2.430 2.981 2.0893 0.0133 -0.4101 176SOL OW 526 1.287 2.960 0.056 0.0527 -0.3458 -0.0620 176SOL HW1 527 1.197 2.918 0.043 1.7379 -4.4742 -0.0921 176SOL HW2 528 1.333 2.967 2.983 0.7771 -1.0205 0.2464 177SOL OW 529 1.483 2.437 1.096 -0.2533 0.1583 0.2722 177SOL HW1 530 1.479 2.464 0.999 -2.3846 -1.5872 -0.1919 177SOL HW2 531 1.457 2.341 1.105 -0.9420 0.5214 2.6864 178SOL OW 532 2.025 0.148 0.330 -0.9875 -0.2174 -0.0675 178SOL HW1 533 1.989 0.176 0.241 1.5628 1.9137 -0.5622 178SOL HW2 534 2.081 0.065 0.318 -1.6392 -0.6498 -0.1905 179SOL OW 535 1.846 0.620 1.172 0.0794 0.1540 -0.6748 179SOL HW1 536 1.754 0.583 1.165 0.6328 -1.2454 -0.7898 179SOL HW2 537 1.912 0.552 1.140 1.5254 -0.5646 3.2535 180SOL OW 538 1.686 2.167 2.706 -0.0699 0.7441 0.3297 180SOL HW1 539 1.682 2.073 2.742 0.0675 1.2184 1.6466 180SOL HW2 540 1.775 2.206 2.725 -0.2838 1.3023 0.1900 181SOL OW 541 2.463 1.979 2.727 -0.1442 -0.3264 -0.5144 181SOL HW1 542 2.449 1.897 2.671 -0.0486 -0.7747 0.1136 181SOL HW2 543 2.375 2.010 2.763 -0.2250 0.0460 -1.0209 182SOL OW 544 2.055 2.600 2.751 0.6340 0.4386 0.0027 182SOL HW1 545 2.140 2.652 2.744 1.0079 -0.0185 1.0122 182SOL HW2 546 2.057 2.542 2.833 0.0437 -0.8407 -0.8522 183SOL OW 547 2.087 1.252 1.422 0.1369 -0.0843 -0.3611 183SOL HW1 548 2.072 1.161 1.385 0.6269 0.2881 -1.5398 183SOL HW2 549 2.109 1.315 1.347 -2.5763 1.5362 0.0874 184SOL OW 550 1.921 2.854 1.603 -0.2830 0.1170 0.4145 184SOL HW1 551 1.894 2.761 1.578 -0.6584 -0.2072 1.9686 184SOL HW2 552 1.935 2.860 1.701 2.1828 1.1151 0.0634 185SOL OW 553 1.574 0.315 1.689 -0.0163 0.4347 -0.3703 185SOL HW1 554 1.491 0.305 1.635 -0.0063 -2.6068 0.0111 185SOL HW2 555 1.594 0.229 1.737 0.5608 2.5535 3.6655 186SOL OW 556 2.157 2.000 1.769 -0.1076 -0.8537 0.1117 186SOL HW1 557 2.147 2.073 1.836 -0.5296 -0.1486 -0.6885 186SOL HW2 558 2.074 1.944 1.767 -0.2978 -0.5660 -0.1654 187SOL OW 559 1.587 1.690 2.839 0.0243 0.0987 0.6078 187SOL HW1 560 1.606 1.606 2.890 -0.4333 -0.1919 0.3044 187SOL HW2 561 1.591 1.671 2.741 0.7512 0.6243 0.5306 188SOL OW 562 1.681 1.486 1.247 0.0099 -0.2188 0.3482 188SOL HW1 563 1.679 1.491 1.147 -3.6583 -1.3907 0.1893 188SOL HW2 564 1.660 1.392 1.275 -2.0102 0.6867 2.1336 189SOL OW 565 1.899 1.288 2.504 -0.3910 0.2270 0.6691 189SOL HW1 566 1.938 1.363 2.451 0.1249 -0.4870 0.0199 189SOL HW2 567 1.973 1.229 2.537 -0.9084 -1.3306 -0.8451 190SOL OW 568 2.377 0.641 1.545 -0.5857 -0.3107 -0.1038 190SOL HW1 569 2.287 0.597 1.555 0.1266 -1.9934 -0.6567 190SOL HW2 570 2.425 0.637 1.633 -2.0843 3.2346 1.0641 191SOL OW 571 1.688 2.207 0.846 0.1996 0.0346 0.5197 191SOL HW1 572 1.735 2.248 0.924 0.0422 1.0560 0.0940 191SOL HW2 573 1.665 2.112 0.867 0.1612 0.2939 1.7030 192SOL OW 574 2.617 2.906 2.285 0.7652 -0.0474 -0.3428 192SOL HW1 575 2.593 2.895 2.381 0.0577 -2.0144 -0.6950 192SOL HW2 576 2.675 2.830 2.256 0.5058 0.2030 -1.5908 193SOL OW 577 2.396 2.775 0.400 -0.1855 0.0614 -0.1339 193SOL HW1 578 2.403 2.860 0.454 -0.6577 -1.0671 1.8221 193SOL HW2 579 2.450 2.704 0.445 -2.1339 -1.4421 -0.0519 194SOL OW 580 1.550 0.873 1.335 -0.3979 -0.0638 0.3219 194SOL HW1 581 1.496 0.940 1.284 0.9913 1.9174 1.2991 194SOL HW2 582 1.601 0.920 1.407 -0.3793 -2.4148 1.9407 195SOL OW 583 1.784 1.035 1.755 -0.3669 0.5731 0.4578 195SOL HW1 584 1.788 1.036 1.855 3.0017 -1.4875 0.4937 195SOL HW2 585 1.867 0.993 1.718 -1.9607 0.2342 -3.2305 196SOL OW 586 1.926 1.968 0.039 -0.1721 0.5585 0.5460 196SOL HW1 587 2.013 1.985 3.009 -0.7169 1.3651 -0.2283 196SOL HW2 588 1.928 2.002 0.133 0.5333 0.0357 0.7263 197SOL OW 589 2.283 2.777 1.336 0.3331 0.0156 -0.6439 197SOL HW1 590 2.272 2.799 1.239 1.8113 -0.7904 -1.0223 197SOL HW2 591 2.378 2.789 1.363 0.6003 -2.5982 -0.0735 198SOL OW 592 2.402 1.296 0.139 0.0829 0.2863 -0.4575 198SOL HW1 593 2.306 1.294 0.112 0.3730 0.7342 -1.5558 198SOL HW2 594 2.448 1.213 0.107 0.4093 0.7804 -1.2883 199SOL OW 595 1.518 0.862 0.965 -0.2412 0.1044 -0.1811 199SOL HW1 596 1.582 0.921 0.915 -0.0936 1.0077 1.0152 199SOL HW2 597 1.478 0.914 1.041 -1.1313 -0.9548 0.0947 200SOL OW 598 1.489 2.323 2.580 0.3713 -0.1005 -0.7998 200SOL HW1 599 1.553 2.280 2.644 -1.3355 -1.3594 0.1500 200SOL HW2 600 1.498 2.279 2.490 0.5950 -0.5173 -0.5777 201SOL OW 601 2.197 0.923 1.038 0.0153 -0.3933 0.1557 201SOL HW1 602 2.285 0.970 1.033 1.2655 -2.7547 -2.4096 201SOL HW2 603 2.209 0.834 1.080 -1.0067 -0.9589 -0.6999 202SOL OW 604 1.403 0.148 0.197 0.1495 0.1526 -0.0918 202SOL HW1 605 1.358 0.073 0.149 -0.1443 -1.0687 1.9977 202SOL HW2 606 1.465 0.112 0.267 -0.6544 1.8302 1.5768 203SOL OW 607 2.594 1.205 0.679 0.3709 0.4265 0.4663 203SOL HW1 608 2.508 1.231 0.636 -0.0672 -0.3874 0.8319 203SOL HW2 609 2.662 1.184 0.608 0.5316 1.8383 0.1684 204SOL OW 610 1.805 2.650 2.705 0.3969 -0.1322 -0.2175 204SOL HW1 611 1.759 2.650 2.795 1.6095 0.0473 0.4234 204SOL HW2 612 1.903 2.637 2.718 0.7397 0.9954 -1.4443 205SOL OW 613 1.332 2.693 0.130 0.4286 0.2297 0.3325 205SOL HW1 614 1.316 2.792 0.133 1.2791 0.4197 -0.8531 205SOL HW2 615 1.295 2.655 0.045 1.4683 -0.2110 0.0666 206SOL OW 616 2.044 0.950 0.347 0.3741 0.1824 -0.1447 206SOL HW1 617 1.951 0.918 0.363 0.2734 0.3823 -0.3171 206SOL HW2 618 2.106 0.872 0.337 0.2680 0.0532 0.2302 207SOL OW 619 1.987 2.758 0.581 -0.3767 0.3054 0.4468 207SOL HW1 620 2.025 2.788 0.493 -2.4639 -0.2281 -0.7209 207SOL HW2 621 2.016 2.664 0.599 2.9732 1.5105 2.1903 208SOL OW 622 2.552 2.925 0.755 -0.1632 0.3624 0.1663 208SOL HW1 623 2.479 2.948 0.691 0.0162 0.7581 0.0967 208SOL HW2 624 2.577 2.829 0.745 -1.6123 -0.1508 1.1431 209SOL OW 625 1.901 0.581 1.454 -1.1272 0.7008 0.6642 209SOL HW1 626 1.856 0.493 1.468 0.3502 -0.4564 -1.3664 209SOL HW2 627 1.895 0.607 1.357 0.1924 1.8317 0.8509 210SOL OW 628 2.376 0.234 1.029 0.8004 0.3554 -0.0816 210SOL HW1 629 2.343 0.265 0.939 1.3009 -0.4640 -0.5608 210SOL HW2 630 2.460 0.284 1.052 0.5339 0.7451 0.0442 211SOL OW 631 1.536 0.766 0.009 -0.2223 0.4405 -0.1363 211SOL HW1 632 1.490 0.805 0.089 1.9819 -1.0021 1.9760 211SOL HW2 633 1.504 0.673 3.010 0.9454 -0.0693 0.4622 212SOL OW 634 1.412 2.097 1.335 -0.3094 0.5039 -0.0700 212SOL HW1 635 1.348 2.146 1.395 -0.0809 1.0372 -0.2535 212SOL HW2 636 1.506 2.125 1.357 -0.2597 1.2198 -1.1191 213SOL OW 637 1.534 0.524 2.508 0.0807 0.6327 -0.2286 213SOL HW1 638 1.454 0.584 2.509 0.7040 1.4738 -0.2252 213SOL HW2 639 1.511 0.438 2.462 -0.2016 1.7405 -2.2535 214SOL OW 640 2.333 0.976 2.396 -0.1353 -0.2220 -0.1945 214SOL HW1 641 2.247 1.019 2.372 -1.0617 -1.3647 0.9512 214SOL HW2 642 2.328 0.939 2.489 1.1251 -1.4792 -0.5874 215SOL OW 643 2.229 0.691 1.168 0.0757 -0.0431 -0.3855 215SOL HW1 644 2.300 0.654 1.228 -0.6455 0.1857 0.6190 215SOL HW2 645 2.161 0.620 1.149 -0.4257 0.2720 0.1963 216SOL OW 646 1.451 0.896 0.224 0.3384 0.2909 0.1931 216SOL HW1 647 1.407 0.984 0.244 -0.0907 -0.1729 1.3999 216SOL HW2 648 1.449 0.839 0.306 0.9101 -0.7253 -0.4824 217SOL OW 649 2.109 0.893 2.927 -0.2416 0.5070 0.2355 217SOL HW1 650 2.061 0.967 2.879 -2.3482 -0.7425 0.3239 217SOL HW2 651 2.097 0.807 2.878 -0.8283 -0.4462 1.9643 218SOL OW 652 1.938 0.367 0.895 -0.4054 -0.1983 0.1129 218SOL HW1 653 1.890 0.453 0.875 -0.1941 -0.2498 -0.6271 218SOL HW2 654 1.893 0.292 0.847 0.7987 -0.1529 -1.1325 219SOL OW 655 2.043 2.708 1.154 0.1477 0.0162 -0.1954 219SOL HW1 656 1.960 2.759 1.133 0.4937 0.8068 0.3044 219SOL HW2 657 2.121 2.771 1.156 0.4504 -0.3677 1.2963 220SOL OW 658 2.247 1.477 0.712 0.3166 0.2955 -0.1050 220SOL HW1 659 2.154 1.480 0.674 -0.2656 0.4939 1.2862 220SOL HW2 660 2.259 1.552 0.776 0.8850 -0.6861 0.9774 221SOL OW 661 2.686 0.368 0.800 -0.2380 -0.2129 0.4513 221SOL HW1 662 2.669 0.372 0.898 -1.5078 -0.5413 0.2603 221SOL HW2 663 2.722 0.278 0.775 2.9503 0.8078 1.0019 222SOL OW 664 2.726 0.121 0.658 0.5230 0.0834 -0.3615 222SOL HW1 665 2.756 0.095 0.566 2.0509 0.2949 0.0642 222SOL HW2 666 2.689 0.041 0.705 1.9929 -0.5869 -0.3030 223SOL OW 667 2.647 0.967 0.373 -0.1271 -0.0818 -0.1028 223SOL HW1 668 2.680 1.061 0.379 -0.4791 0.0189 0.3826 223SOL HW2 669 2.608 0.940 0.461 1.5695 -1.2992 0.3254 224SOL OW 670 2.573 1.075 0.105 0.0637 0.3125 0.4330 224SOL HW1 671 2.665 1.113 0.103 0.7019 -1.0162 2.2083 224SOL HW2 672 2.563 1.015 0.184 -2.0348 -0.3549 -0.2622 225SOL OW 673 1.664 1.919 1.405 0.2610 -0.1369 0.4788 225SOL HW1 674 1.759 1.891 1.419 0.3471 -1.0309 -1.4879 225SOL HW2 675 1.662 2.000 1.345 -0.2067 0.0364 0.7246 226SOL OW 676 2.252 0.982 0.629 0.3280 0.5444 -0.0833 226SOL HW1 677 2.196 0.967 0.548 0.4585 -2.1983 0.2484 226SOL HW2 678 2.199 0.958 0.711 0.3016 2.9559 0.6971 227SOL OW 679 2.035 2.945 0.890 -0.0987 -0.6194 0.2431 227SOL HW1 680 1.941 2.914 0.883 -0.7110 0.7339 1.7903 227SOL HW2 681 2.076 2.909 0.974 0.8203 -1.2584 -0.4501 228SOL OW 682 1.884 0.876 0.091 0.6687 0.5521 0.2488 228SOL HW1 683 1.962 0.834 0.045 1.3767 2.0404 0.0292 228SOL HW2 684 1.825 0.920 0.024 -0.0524 -0.0486 0.4765 229SOL OW 685 2.252 0.895 2.670 -0.8948 0.2785 -0.0728 229SOL HW1 686 2.210 0.805 2.684 -1.9435 0.8801 0.8744 229SOL HW2 687 2.303 0.921 2.752 -0.7792 0.6437 -0.2562 230SOL OW 688 2.277 1.329 1.646 0.2168 -0.0335 -0.1378 230SOL HW1 689 2.288 1.418 1.601 2.1371 0.0019 0.2866 230SOL HW2 690 2.206 1.277 1.600 -0.5572 1.4907 -0.7534 231SOL OW 691 2.554 2.826 2.555 -0.2930 -0.3414 0.2943 231SOL HW1 692 2.529 2.730 2.564 -0.8723 -0.2336 -0.0849 231SOL HW2 693 2.504 2.880 2.622 1.3217 -0.4967 1.6911 232SOL OW 694 1.983 0.107 1.214 -0.2207 -0.5638 -0.0175 232SOL HW1 695 1.937 0.074 1.296 -1.0003 1.2029 0.2987 232SOL HW2 696 1.921 0.097 1.135 -0.5174 0.2153 0.1050 233SOL OW 697 2.175 2.539 0.952 0.2787 0.0491 0.6805 233SOL HW1 698 2.138 2.599 1.022 -0.4757 1.3679 -0.7868 233SOL HW2 699 2.132 2.559 0.864 0.5209 -2.1789 -0.0191 234SOL OW 700 1.356 2.742 2.525 -0.4651 -0.5624 -0.3506 234SOL HW1 701 1.302 2.823 2.546 0.5707 0.0561 -0.0514 234SOL HW2 702 1.353 2.724 2.426 -1.2382 -0.5646 -0.3341 235SOL OW 703 2.139 2.092 0.449 0.1263 0.3429 0.4256 235SOL HW1 704 2.060 2.056 0.499 1.5950 -2.4306 0.9611 235SOL HW2 705 2.207 2.124 0.515 0.1731 1.1326 0.0064 236SOL OW 706 2.096 0.641 2.821 0.7276 -0.8017 -0.1847 236SOL HW1 707 2.122 0.644 2.724 -0.6207 -2.7100 -0.6591 236SOL HW2 708 2.042 0.559 2.838 1.9790 -1.1698 2.4719 237SOL OW 709 1.276 0.065 2.292 0.0197 -0.6798 0.4281 237SOL HW1 710 1.357 0.014 2.263 0.7429 0.9000 -0.4715 237SOL HW2 711 1.207 0.062 2.220 0.0011 -0.5317 0.4397 238SOL OW 712 1.431 1.153 0.377 -0.3026 0.1272 0.0205 238SOL HW1 713 1.391 1.103 0.454 0.9534 0.9138 1.2444 238SOL HW2 714 1.501 1.097 0.333 0.3700 0.3916 0.7299 239SOL OW 715 1.898 0.144 0.069 0.1721 -0.1180 -0.0475 239SOL HW1 716 1.875 0.059 0.021 0.7331 -0.1195 -0.3274 239SOL HW2 717 1.987 0.176 0.037 0.2744 0.2097 0.5613 240SOL OW 718 1.820 2.346 0.647 -0.1823 0.3743 -0.0996 240SOL HW1 719 1.756 2.284 0.691 1.4772 -1.6070 -0.3282 240SOL HW2 720 1.807 2.343 0.548 0.0014 0.2667 -0.1210 241SOL OW 721 2.635 0.327 1.103 0.2231 0.1673 0.3713 241SOL HW1 722 2.671 0.407 1.151 2.1398 -1.1526 1.2580 241SOL HW2 723 2.657 0.244 1.154 -1.4661 -0.9860 -0.6603 242SOL OW 724 2.543 2.415 0.790 -0.2961 1.0935 0.0754 242SOL HW1 725 2.485 2.389 0.868 0.0963 0.8369 0.2850 242SOL HW2 726 2.513 2.366 0.709 0.5057 -0.1374 0.4904 243SOL OW 727 2.435 0.283 1.400 -0.2793 0.1256 0.1492 243SOL HW1 728 2.420 0.307 1.496 0.3270 1.5511 -0.0801 243SOL HW2 729 2.347 0.283 1.352 -0.3918 1.2762 0.3235 244SOL OW 730 1.738 0.727 2.854 -0.1617 0.5331 -0.0699 244SOL HW1 731 1.672 0.732 2.929 0.9082 2.0283 0.8381 244SOL HW2 732 1.822 0.682 2.886 -0.8947 -2.0022 -1.4046 245SOL OW 733 1.775 0.328 1.476 -0.5940 0.1220 -0.2945 245SOL HW1 734 1.867 0.296 1.497 -0.2897 0.3866 -1.1817 245SOL HW2 735 1.724 0.341 1.561 0.4509 0.7681 0.2560 246SOL OW 736 1.658 2.951 2.899 -0.0977 0.0019 0.5826 246SOL HW1 737 1.734 2.999 2.855 -0.6306 1.6589 1.3993 246SOL HW2 738 1.575 2.962 2.844 -0.3209 0.4225 0.9922 247SOL OW 739 2.016 0.306 2.123 0.3677 0.5430 0.2366 247SOL HW1 740 1.964 0.291 2.207 0.8622 0.3981 0.5289 247SOL HW2 741 2.114 0.298 2.144 0.5350 1.3916 -0.1733 248SOL OW 742 2.201 2.936 0.288 0.1627 -0.2736 -0.3617 248SOL HW1 743 2.163 2.855 0.245 1.8027 -0.7214 -1.0402 248SOL HW2 744 2.257 2.910 0.366 -0.0668 0.2859 -0.0018 249SOL OW 745 1.273 0.394 0.162 0.2935 -0.1965 -0.1493 249SOL HW1 746 1.188 0.407 0.112 -0.9480 -0.5911 1.7293 249SOL HW2 747 1.305 0.300 0.151 0.3379 -0.1310 -0.6066 250SOL OW 748 2.658 0.576 2.068 -0.0548 -0.1242 0.2813 250SOL HW1 749 2.578 0.632 2.049 0.7748 0.4720 -1.6926 250SOL HW2 750 2.737 0.613 2.020 1.8505 0.2787 3.4144 251SOL OW 751 2.200 0.743 0.315 -0.1180 -0.0991 -0.0536 251SOL HW1 752 2.190 0.661 0.371 -0.4841 -0.9832 -1.3432 251SOL HW2 753 2.282 0.733 0.257 -0.6405 0.0573 -0.8322 252SOL OW 754 2.343 0.302 0.780 -0.1417 0.0635 0.2105 252SOL HW1 755 2.434 0.294 0.738 -1.3534 -2.0318 -2.2717 252SOL HW2 756 2.288 0.366 0.727 -0.6955 -0.1132 0.5664 253SOL OW 757 2.508 0.610 1.026 -0.2135 -0.4878 -0.3247 253SOL HW1 758 2.532 0.513 1.029 -0.3000 -0.5597 -1.3855 253SOL HW2 759 2.494 0.644 1.119 0.6424 -1.2769 0.1107 254SOL OW 760 1.749 2.973 2.477 0.1848 -0.0376 -0.1507 254SOL HW1 761 1.822 2.947 2.414 -0.1712 -0.9456 -0.1913 254SOL HW2 762 1.682 2.899 2.484 -1.3373 1.2067 -0.9710 255SOL OW 763 2.501 2.719 1.513 0.2737 0.4847 0.0147 255SOL HW1 764 2.532 2.807 1.477 0.5373 0.5267 0.3318 255SOL HW2 765 2.498 2.723 1.613 0.3247 0.1236 0.0337 256SOL OW 766 2.378 0.354 2.675 0.1807 0.1050 0.0560 256SOL HW1 767 2.413 0.396 2.758 0.0251 -0.4751 0.4212 256SOL HW2 768 2.387 0.418 2.599 1.0906 0.3407 0.3475 257SOL OW 769 2.420 2.453 1.831 0.0270 0.6008 0.2571 257SOL HW1 770 2.424 2.388 1.755 0.7803 0.1223 0.6946 257SOL HW2 771 2.430 2.546 1.795 -2.5584 0.6516 -0.5523 258SOL OW 772 2.124 0.313 0.051 0.1877 0.1253 0.1226 258SOL HW1 773 2.109 0.392 0.110 3.0579 0.5819 0.3881 258SOL HW2 774 2.119 0.341 2.971 1.3083 0.7158 0.2159 259SOL OW 775 2.194 0.536 2.072 0.0916 -0.6117 -0.9691 259SOL HW1 776 2.262 0.605 2.046 0.2999 -0.4843 -0.1319 259SOL HW2 777 2.103 0.576 2.067 0.2744 0.0760 0.4926 260SOL OW 778 1.552 0.669 1.146 0.0272 0.4188 0.1556 260SOL HW1 779 1.535 0.728 1.067 1.1870 1.5602 0.7169 260SOL HW2 780 1.558 0.726 1.229 2.2587 -0.3245 0.5676 261SOL OW 781 1.483 1.390 1.515 -0.4513 -0.0963 0.1477 261SOL HW1 782 1.454 1.485 1.513 -0.5051 -0.0953 0.9250 261SOL HW2 783 1.492 1.356 1.421 1.6065 1.2673 -0.2024 262SOL OW 784 1.989 2.671 2.470 0.0554 -0.7703 -0.3462 262SOL HW1 785 1.906 2.716 2.505 1.1913 0.2188 1.2685 262SOL HW2 786 1.985 2.573 2.491 0.1154 -0.4147 1.5194 263SOL OW 787 1.908 2.798 2.098 -0.0393 -0.7989 -0.3833 263SOL HW1 788 1.819 2.766 2.130 -1.0007 -1.5376 -3.4556 263SOL HW2 789 1.979 2.734 2.129 -0.4195 -0.0193 2.3910 264SOL OW 790 1.627 0.293 2.988 -0.3844 -0.0598 0.0828 264SOL HW1 791 1.598 0.240 2.907 -2.5457 0.2447 0.5881 264SOL HW2 792 1.624 0.234 0.053 -0.5212 0.2279 0.2893 265SOL OW 793 2.452 0.168 2.070 -0.6302 -0.1760 -0.5064 265SOL HW1 794 2.387 0.169 1.994 -2.4015 -0.2993 0.9175 265SOL HW2 795 2.421 0.233 2.140 0.3350 -0.8601 0.5829 266SOL OW 796 2.048 0.802 2.404 0.1150 -0.3379 -0.2619 266SOL HW1 797 1.961 0.754 2.406 0.1903 -0.5055 2.1453 266SOL HW2 798 2.038 0.887 2.351 -1.5549 -0.2709 0.0993 267SOL OW 799 1.565 0.505 0.808 -0.1824 0.1353 -0.2775 267SOL HW1 800 1.579 0.460 0.719 4.1468 -0.6145 0.5955 267SOL HW2 801 1.652 0.535 0.845 -1.6307 -0.5119 4.2637 268SOL OW 802 1.583 2.987 1.944 0.0176 0.0003 -0.4266 268SOL HW1 803 1.641 3.015 1.867 -0.3972 -0.1293 -0.7880 268SOL HW2 804 1.605 0.027 2.024 -0.2120 0.7814 -0.9015 269SOL OW 805 1.544 0.050 1.354 0.3746 0.1160 0.4920 269SOL HW1 806 1.501 0.068 1.443 -2.0460 0.8107 -0.7205 269SOL HW2 807 1.567 0.137 1.311 -0.0430 -0.1386 -0.2605 270SOL OW 808 2.198 0.777 1.898 0.7485 0.1399 0.2690 270SOL HW1 809 2.199 0.862 1.845 0.3761 0.1200 0.2235 270SOL HW2 810 2.107 0.735 1.891 0.5706 0.3329 1.2361 271SOL OW 811 1.740 0.853 0.676 -0.2802 0.5368 0.3220 271SOL HW1 812 1.729 0.776 0.740 -0.4017 1.5980 1.6159 271SOL HW2 813 1.680 0.839 0.597 0.0003 -0.8903 0.3290 272SOL OW 814 2.482 2.455 1.478 -0.0530 0.6078 -0.1770 272SOL HW1 815 2.494 2.440 1.380 1.2633 0.3060 0.0081 272SOL HW2 816 2.511 2.548 1.501 0.4126 0.4156 0.0340 273SOL OW 817 1.696 0.083 2.162 -0.2424 0.3181 -0.0874 273SOL HW1 818 1.673 0.166 2.212 -0.7095 -0.4687 1.0533 273SOL HW2 819 1.763 0.030 2.214 -2.1287 -1.4344 0.7165 274SOL OW 820 1.680 0.901 2.444 0.1673 -0.3265 -0.1175 274SOL HW1 821 1.603 0.919 2.383 0.2793 0.3189 -0.0708 274SOL HW2 822 1.717 0.810 2.425 1.9756 0.8880 -2.9801 275SOL OW 823 2.161 0.628 2.575 0.5102 -0.0834 0.1592 275SOL HW1 824 2.126 0.695 2.510 1.7706 1.0684 0.6388 275SOL HW2 825 2.219 0.562 2.527 0.4228 0.0065 -0.0719 276SOL OW 826 1.628 0.392 0.573 0.3076 -0.1377 0.1309 276SOL HW1 827 1.709 0.441 0.543 0.3686 1.4534 2.5499 276SOL HW2 828 1.558 0.394 0.502 0.2928 3.6462 0.0855 277SOL OW 829 1.811 1.117 2.261 -0.2488 -0.4227 -0.2096 277SOL HW1 830 1.775 1.081 2.348 -1.2265 0.5813 -0.1801 277SOL HW2 831 1.909 1.134 2.271 -0.5025 0.4896 0.9876 278SOL OW 832 2.062 0.241 1.591 -0.1937 0.5891 0.0358 278SOL HW1 833 2.031 0.210 1.681 0.5002 -1.4789 -0.3706 278SOL HW2 834 2.118 0.169 1.549 -0.4414 1.5268 -2.0199 279SOL OW 835 2.603 0.439 0.389 0.1405 0.1780 0.3374 279SOL HW1 836 2.587 0.364 0.325 2.3459 -0.6748 0.6810 279SOL HW2 837 2.612 0.525 0.339 -3.8964 0.6189 0.0415 280SOL OW 838 2.712 0.243 1.452 -0.0143 -0.0314 0.0752 280SOL HW1 839 2.621 0.214 1.423 0.1943 -1.1875 0.5138 280SOL HW2 840 2.751 0.173 1.513 0.4948 1.2162 1.2322 281SOL OW 841 2.372 0.071 1.649 0.5521 -0.3876 -0.5971 281SOL HW1 842 2.353 0.169 1.648 -1.1179 -0.6815 -0.6651 281SOL HW2 843 2.286 0.020 1.641 0.5551 -1.9749 5.1385 282SOL OW 844 2.016 2.898 1.852 -0.3548 -0.1118 0.6953 282SOL HW1 845 2.022 2.998 1.861 0.9445 -0.2861 2.5575 282SOL HW2 846 2.004 2.858 1.943 -0.5713 -1.6756 0.0025 283SOL OW 847 1.866 0.561 0.525 -0.2225 -0.1545 -0.1620 283SOL HW1 848 1.847 0.627 0.451 -0.9252 -0.5710 -0.3615 283SOL HW2 849 1.959 0.525 0.514 -0.1100 0.2279 -0.4997 284SOL OW 850 2.514 2.956 1.353 -0.2848 0.0288 0.5900 284SOL HW1 851 2.562 2.947 1.265 -0.5428 -0.7084 0.5208 284SOL HW2 852 2.474 0.032 1.359 0.0977 0.2328 0.1236 285SOL OW 853 1.743 1.278 0.814 -0.5613 -0.3022 -0.4555 285SOL HW1 854 1.840 1.256 0.819 -0.1659 1.4513 0.3614 285SOL HW2 855 1.731 1.363 0.762 -1.1386 2.0021 3.0757 286SOL OW 856 1.679 0.246 1.221 0.3226 -0.2889 0.1690 286SOL HW1 857 1.717 0.311 1.288 1.7895 -0.5348 -0.3763 286SOL HW2 858 1.605 0.289 1.170 1.4946 1.1045 -0.4180 287SOL OW 859 2.308 0.148 0.170 0.0114 0.0067 0.0144 287SOL HW1 860 2.272 0.068 0.218 -0.1492 -0.3023 -0.6232 287SOL HW2 861 2.233 0.209 0.147 0.2759 1.1302 1.8897 288SOL OW 862 1.945 2.143 2.328 0.4469 0.1372 0.3579 288SOL HW1 863 1.935 2.145 2.229 0.5912 1.1248 0.3560 288SOL HW2 864 1.872 2.088 2.368 -0.5977 1.0964 -0.1805 289SOL OW 865 1.565 2.231 2.281 0.1431 0.4047 -0.2048 289SOL HW1 866 1.605 2.319 2.254 1.5209 -0.2238 -0.2895 289SOL HW2 867 1.520 2.189 2.202 -1.3716 1.4311 0.0533 290SOL OW 868 1.651 0.372 2.233 0.0298 0.4714 0.4461 290SOL HW1 869 1.656 0.446 2.165 -0.6621 -0.4318 -0.6268 290SOL HW2 870 1.743 0.335 2.248 0.1255 0.2838 -0.4826 291SOL OW 871 2.607 2.945 1.938 0.2172 -0.2065 -0.4034 291SOL HW1 872 2.677 2.914 2.002 -1.0767 -1.5883 0.4403 291SOL HW2 873 2.553 0.002 1.981 0.5888 0.2629 -0.7211 292SOL OW 874 1.753 0.999 2.032 0.4284 -0.7547 -0.4726 292SOL HW1 875 1.758 1.058 2.112 -2.0054 0.4919 -1.1510 292SOL HW2 876 1.683 0.929 2.047 -1.2886 0.5259 -2.0513 293SOL OW 877 1.949 0.781 0.983 0.5702 -0.3359 -0.2598 293SOL HW1 878 2.029 0.836 1.004 -0.9681 1.8220 0.3952 293SOL HW2 879 1.916 0.736 1.066 -0.2358 0.7428 0.0306 294SOL OW 880 2.513 0.264 0.555 -0.5094 -0.1172 -0.1683 294SOL HW1 881 2.549 0.315 0.477 -0.4989 -2.7506 -2.0034 294SOL HW2 882 2.589 0.220 0.603 -0.6683 0.1961 0.3798 295SOL OW 883 2.470 0.624 1.305 0.0982 0.0224 -0.5106 295SOL HW1 884 2.556 0.573 1.302 -0.7552 -1.5490 0.4616 295SOL HW2 885 2.446 0.643 1.400 -0.0188 1.5690 -0.8266 296SOL OW 886 2.078 2.972 2.851 0.0280 -0.3250 -0.0614 296SOL HW1 887 2.152 2.913 2.882 -0.5015 -0.3042 1.3104 296SOL HW2 888 2.054 2.950 2.757 1.4383 -0.6576 -0.3604 297SOL OW 889 1.952 1.135 2.812 0.2494 -0.6514 0.3186 297SOL HW1 890 1.900 1.063 2.765 -1.1643 0.0591 0.7568 297SOL HW2 891 1.891 1.187 2.872 1.6398 -0.3259 1.5097 298SOL OW 892 1.725 2.724 0.852 -0.6579 0.4140 0.1277 298SOL HW1 893 1.770 2.757 0.934 1.6600 -0.1388 -0.8398 298SOL HW2 894 1.683 2.636 0.870 0.6896 -0.1774 0.5063 299SOL OW 895 2.213 2.525 1.442 -0.3237 -0.0655 0.2962 299SOL HW1 896 2.215 2.622 1.417 -0.3947 0.4377 2.1039 299SOL HW2 897 2.303 2.484 1.426 -0.4228 0.1739 -0.9118 300SOL OW 898 2.268 2.300 0.229 0.0024 0.6178 0.3919 300SOL HW1 899 2.367 2.302 0.220 0.0582 -0.9804 0.2484 300SOL HW2 900 2.239 2.208 0.256 -1.5222 0.7233 -0.7269 301SOL OW 901 2.447 2.974 3.009 0.3652 0.6467 0.3530 301SOL HW1 902 2.398 0.022 0.054 0.0376 -0.6686 1.5270 301SOL HW2 903 2.514 2.923 0.048 1.9701 1.3057 -0.9317 302SOL OW 904 1.789 1.251 0.042 -0.3259 -0.5966 0.1869 302SOL HW1 905 1.746 1.161 0.048 -1.0985 -0.2790 -0.3603 302SOL HW2 906 1.829 1.275 0.130 -0.1401 -1.4580 0.3472 303SOL OW 907 2.621 1.023 0.906 0.1663 0.2226 0.1312 303SOL HW1 908 2.631 0.930 0.870 1.3158 0.2984 0.2015 303SOL HW2 909 2.628 1.089 0.832 -0.7888 0.2618 0.0622 304SOL OW 910 2.027 2.395 0.002 -0.7289 -0.5950 -0.3069 304SOL HW1 911 1.993 2.483 0.034 -0.8830 0.0908 -2.2029 304SOL HW2 912 2.101 2.364 0.061 -0.6208 0.8386 0.3520 305SOL OW 913 2.567 2.780 0.190 0.3246 0.6434 -0.0683 305SOL HW1 914 2.505 2.792 0.267 -1.2330 1.2515 -1.3592 305SOL HW2 915 2.592 2.684 0.182 -4.3418 -0.6874 -2.2556 306SOL OW 916 1.924 2.596 1.513 0.2842 -0.1173 -0.1345 306SOL HW1 917 1.881 2.577 1.601 -1.4909 -1.0063 -1.1329 306SOL HW2 918 2.012 2.549 1.507 0.9810 0.8559 1.5453 307SOL OW 919 2.341 0.361 2.219 -0.2898 0.3245 0.1280 307SOL HW1 920 2.360 0.396 2.311 -0.9660 -0.1334 0.4498 307SOL HW2 921 2.293 0.431 2.166 -1.9239 -0.1888 0.8723 308SOL OW 922 1.271 2.517 2.690 0.1724 0.4291 -0.9333 308SOL HW1 923 1.324 2.432 2.693 -1.6227 -0.7586 -1.4660 308SOL HW2 924 1.291 2.565 2.604 0.6918 0.2102 -0.9407 309SOL OW 925 2.693 0.886 1.364 -0.2352 0.6274 0.0086 309SOL HW1 926 2.721 0.958 1.300 0.3133 -1.9046 -2.8317 309SOL HW2 927 2.594 0.870 1.355 -0.0331 -0.2301 -0.8110 310SOL OW 928 2.211 1.271 0.970 0.2352 0.0687 0.2449 310SOL HW1 929 2.189 1.257 1.067 0.3489 0.7250 0.3666 310SOL HW2 930 2.310 1.261 0.957 0.4037 1.3972 0.4487 311SOL OW 931 2.244 1.399 2.166 0.0507 0.0552 -0.2220 311SOL HW1 932 2.244 1.443 2.076 -2.4050 -2.4429 -1.5844 311SOL HW2 933 2.172 1.439 2.223 0.9027 0.8999 0.2986 312SOL OW 934 1.519 2.354 1.631 -0.3251 0.3613 0.2894 312SOL HW1 935 1.491 2.267 1.671 1.2856 0.1653 1.0617 312SOL HW2 936 1.473 2.367 1.543 1.7053 -2.7741 -1.4364 313SOL OW 937 2.307 2.898 1.893 -0.6514 0.3616 -0.1397 313SOL HW1 938 2.217 2.882 1.852 -0.2254 0.3471 -1.0735 313SOL HW2 939 2.358 2.964 1.838 -1.1841 2.6609 1.9542 314SOL OW 940 2.411 1.977 0.681 -0.0299 0.2625 0.0125 314SOL HW1 941 2.378 1.906 0.618 0.0994 1.1400 -1.0757 314SOL HW2 942 2.345 1.991 0.754 1.8512 -4.1512 2.9878 315SOL OW 943 1.611 1.224 1.285 -0.2016 -0.0243 -0.2728 315SOL HW1 944 1.677 1.186 1.220 0.4249 0.6317 -0.0202 315SOL HW2 945 1.618 1.175 1.372 -0.2839 -0.1746 -0.3496 316SOL OW 946 1.940 1.307 1.667 0.2709 0.0601 0.2568 316SOL HW1 947 1.983 1.327 1.579 0.0833 1.3669 0.4442 316SOL HW2 948 1.908 1.212 1.668 0.1959 0.0568 -1.1134 317SOL OW 949 2.158 2.957 1.541 0.0908 -0.3862 -0.5097 317SOL HW1 950 2.192 2.921 1.454 0.1338 -2.3431 0.2751 317SOL HW2 951 2.076 2.907 1.567 0.5681 -0.4152 0.9976 318SOL OW 952 2.156 1.645 2.596 -0.2433 -0.1184 0.0552 318SOL HW1 953 2.071 1.633 2.648 0.0118 0.5643 0.6517 318SOL HW2 954 2.193 1.556 2.571 -0.7219 -0.4435 0.4794 319SOL OW 955 2.531 1.645 2.403 0.1818 -0.3975 0.5973 319SOL HW1 956 2.627 1.641 2.374 0.0991 0.0775 0.2386 319SOL HW2 957 2.490 1.554 2.393 0.3183 -0.3781 -0.2358 320SOL OW 958 2.484 0.550 1.791 -0.2194 0.3526 -0.3875 320SOL HW1 959 2.569 0.557 1.738 0.5793 -0.7787 0.6950 320SOL HW2 960 2.486 0.616 1.866 -0.4878 0.6031 -0.5973 321SOL OW 961 2.438 1.211 1.919 -0.3850 0.3047 0.0505 321SOL HW1 962 2.474 1.271 1.990 0.3844 0.8855 -0.8078 321SOL HW2 963 2.390 1.265 1.850 -1.5368 -0.3030 0.3574 322SOL OW 964 2.023 0.142 1.856 -0.4554 -0.4156 -0.4618 322SOL HW1 965 1.979 0.181 1.936 0.0578 -1.0058 0.1232 322SOL HW2 966 2.118 0.175 1.851 -0.1449 -1.2340 -0.1923 323SOL OW 967 2.052 1.205 0.759 -0.5312 0.1518 0.3887 323SOL HW1 968 2.049 1.105 0.767 0.0530 -0.0803 -1.6344 323SOL HW2 969 2.119 1.242 0.823 -0.7419 -0.7526 1.1487 324SOL OW 970 2.554 1.530 0.724 0.4801 0.5111 0.1256 324SOL HW1 971 2.462 1.492 0.729 0.7570 -0.0427 1.2368 324SOL HW2 972 2.622 1.456 0.728 0.9920 0.9874 0.4773 325SOL OW 973 1.769 2.608 2.271 -0.3301 0.3355 0.1666 325SOL HW1 974 1.693 2.567 2.222 0.4342 -1.2037 0.2343 325SOL HW2 975 1.734 2.662 2.348 -1.2982 -1.7617 1.2523 326SOL OW 976 2.854 0.672 1.475 -0.2242 0.3449 -0.2610 326SOL HW1 977 2.816 0.756 1.437 0.4419 0.6103 -0.3536 326SOL HW2 978 2.953 0.682 1.486 -0.5378 0.8375 2.9377 327SOL OW 979 1.766 2.350 1.041 0.5438 0.7261 0.2282 327SOL HW1 980 1.829 2.414 1.085 0.6278 1.5569 -1.0354 327SOL HW2 981 1.672 2.385 1.048 0.5159 0.6880 0.0428 328SOL OW 982 1.390 0.020 2.792 -0.5346 -0.4574 -0.3187 328SOL HW1 983 1.338 3.006 2.711 1.6658 -1.4337 -1.4689 328SOL HW2 984 1.436 0.106 2.772 -2.2105 0.8260 0.9746 329SOL OW 985 1.754 0.553 2.631 -0.0777 -0.0421 -0.4998 329SOL HW1 986 1.752 0.618 2.707 -1.5784 -2.2876 1.5285 329SOL HW2 987 1.664 0.550 2.588 0.1396 -0.3794 -0.9323 330SOL OW 988 1.988 2.136 1.040 -0.0691 -0.6995 0.0578 330SOL HW1 989 2.015 2.166 1.132 0.0969 -0.3819 -0.0904 330SOL HW2 990 1.927 2.204 1.000 0.3737 -0.5114 -0.3136 331SOL OW 991 1.943 1.651 1.896 0.4862 -0.0911 0.3802 331SOL HW1 992 1.863 1.597 1.872 -0.1295 1.1343 -0.4696 331SOL HW2 993 1.946 1.733 1.839 0.3509 1.7406 2.8199 332SOL OW 994 2.792 0.889 1.823 -0.7768 -0.0779 -0.6409 332SOL HW1 995 2.770 0.960 1.890 1.0434 0.1384 -0.2377 332SOL HW2 996 2.828 0.808 1.870 1.0225 0.2673 -1.3677 333SOL OW 997 2.733 3.002 0.175 0.4935 -0.3759 0.7716 333SOL HW1 998 2.799 2.976 0.104 -0.2979 -0.3213 0.0083 333SOL HW2 999 2.676 2.923 0.197 -0.0486 -0.0615 0.4893 334SOL OW 1000 2.881 0.405 1.845 0.3703 0.6213 0.0147 334SOL HW1 1001 2.957 0.341 1.837 0.7907 1.3343 -2.4525 334SOL HW2 1002 2.806 0.361 1.895 3.0072 0.6451 4.5657 335SOL OW 1003 2.173 1.040 0.123 0.1556 -0.1068 -0.0591 335SOL HW1 1004 2.112 1.015 0.197 -0.6293 1.2704 -0.2016 335SOL HW2 1005 2.166 0.973 0.049 -0.5502 -0.4276 0.2956 336SOL OW 1006 2.704 0.313 2.056 -0.0126 -0.5319 -0.4956 336SOL HW1 1007 2.619 0.261 2.046 0.1456 -1.1061 0.9044 336SOL HW2 1008 2.682 0.409 2.076 -0.3125 -0.3836 -1.4960 337SOL OW 1009 1.698 1.502 0.632 -0.1500 -0.4410 0.4053 337SOL HW1 1010 1.643 1.577 0.667 -0.7013 -0.2032 -0.9103 337SOL HW2 1011 1.650 1.458 0.556 0.3011 -1.9346 0.9488 338SOL OW 1012 2.570 0.974 2.023 -0.3627 -0.1356 -0.0394 338SOL HW1 1013 2.595 1.009 2.113 1.0238 0.4697 -0.6353 338SOL HW2 1014 2.535 1.049 1.967 2.0615 0.2822 -1.1264 339SOL OW 1015 2.312 1.829 1.920 0.1083 -0.4518 0.3623 339SOL HW1 1016 2.403 1.869 1.933 -0.1323 -0.1529 1.2079 339SOL HW2 1017 2.257 1.889 1.861 -0.0868 0.2259 1.2186 340SOL OW 1018 1.726 2.298 1.430 -0.0855 0.3734 -0.3554 340SOL HW1 1019 1.749 2.381 1.378 -1.8051 -0.5636 -2.7512 340SOL HW2 1020 1.661 2.322 1.502 0.4712 1.3175 -0.1436 341SOL OW 1021 2.422 1.996 1.064 -0.4598 0.4006 0.2269 341SOL HW1 1022 2.465 1.906 1.053 -1.3910 0.1035 -1.4897 341SOL HW2 1023 2.482 2.056 1.116 0.6169 -0.9178 0.5703 342SOL OW 1024 2.344 2.627 2.269 0.1539 0.1343 -0.9240 342SOL HW1 1025 2.389 2.633 2.357 -0.6092 0.8548 -0.5714 342SOL HW2 1026 2.334 2.718 2.229 0.5986 -0.1896 -1.8206 343SOL OW 1027 1.472 3.003 1.662 -0.1197 0.1020 0.6946 343SOL HW1 1028 1.502 2.921 1.613 0.1529 0.6194 -0.0311 343SOL HW2 1029 1.485 2.990 1.760 1.8528 0.0260 0.4702 344SOL OW 1030 1.937 1.832 1.452 0.0281 -0.1487 -0.5556 344SOL HW1 1031 1.950 1.735 1.435 0.3021 -0.4158 0.9891 344SOL HW2 1032 1.950 1.883 1.367 -0.6016 -1.4845 -1.4920 345SOL OW 1033 1.584 1.956 0.961 -0.1566 1.1328 0.6031 345SOL HW1 1034 1.625 1.928 0.874 0.1607 1.6227 0.5904 345SOL HW2 1035 1.614 1.894 1.033 -0.9821 0.2918 0.2549 346SOL OW 1036 2.622 2.668 0.776 -0.0415 -0.1777 -0.7374 346SOL HW1 1037 2.582 2.576 0.781 1.0750 -0.6384 0.2865 346SOL HW2 1038 2.706 2.671 0.830 -0.1831 1.5264 -0.5443 347SOL OW 1039 1.405 2.155 1.076 -0.0105 -0.1653 0.1992 347SOL HW1 1040 1.433 2.099 0.998 -0.1834 0.8990 -0.6487 347SOL HW2 1041 1.400 2.098 1.158 2.1592 -0.9192 -0.1238 348SOL OW 1042 1.548 0.859 2.135 0.8114 0.7722 0.0271 348SOL HW1 1043 1.527 0.930 2.201 1.3439 0.7531 0.2222 348SOL HW2 1044 1.465 0.833 2.085 -0.1743 -0.9385 2.3791 349SOL OW 1045 2.036 2.479 0.670 0.2922 0.4663 0.2734 349SOL HW1 1046 2.060 2.481 0.573 -1.3112 3.3065 -0.1592 349SOL HW2 1047 1.950 2.429 0.682 2.9838 -4.6445 1.1024 350SOL OW 1048 2.708 0.493 1.325 -0.2807 -0.5772 -0.0882 350SOL HW1 1049 2.703 0.422 1.395 1.6896 -0.8671 -0.1768 350SOL HW2 1050 2.765 0.568 1.357 -1.1592 0.3249 -0.5613 351SOL OW 1051 2.347 1.924 1.318 0.2695 0.6399 0.1268 351SOL HW1 1052 2.295 1.981 1.381 -0.6372 0.5734 -0.5497 351SOL HW2 1053 2.360 1.973 1.232 -0.8327 -0.3096 -0.5930 352SOL OW 1054 1.712 0.288 0.273 0.1564 -0.3527 0.3958 352SOL HW1 1055 1.662 0.222 0.328 1.6043 -0.9751 1.0313 352SOL HW2 1056 1.787 0.243 0.225 0.7557 0.6891 0.3014 353SOL OW 1057 1.678 2.092 1.200 0.0962 0.0913 -0.1811 353SOL HW1 1058 1.728 2.177 1.186 0.0028 0.3198 0.8205 353SOL HW2 1059 1.627 2.069 1.117 -1.2751 1.9580 0.0771 354SOL OW 1060 1.780 0.190 0.775 -0.3058 -0.7624 0.1103 354SOL HW1 1061 1.840 0.120 0.734 0.2930 -0.0644 -0.2295 354SOL HW2 1062 1.717 0.224 0.705 -0.4629 -0.8141 0.2257 355SOL OW 1063 2.443 1.855 0.034 -0.1261 0.2296 -0.5368 355SOL HW1 1064 2.400 1.813 2.969 3.2709 -1.4498 -1.6727 355SOL HW2 1065 2.483 1.943 0.008 -1.3971 1.0147 0.0901 356SOL OW 1066 1.926 1.915 2.645 0.0557 -1.0440 0.0840 356SOL HW1 1067 1.954 1.820 2.627 -0.6575 -1.4588 1.0869 356SOL HW2 1068 1.884 1.921 2.735 1.3693 0.5113 0.6396 357SOL OW 1069 2.523 2.167 2.925 -0.1168 -0.7465 0.3967 357SOL HW1 1070 2.447 2.220 2.887 1.5376 1.8983 0.5489 357SOL HW2 1071 2.559 2.106 2.855 -0.8008 -0.2112 -0.4431 358SOL OW 1072 2.353 1.582 0.142 0.1572 -0.6909 -0.2531 358SOL HW1 1073 2.386 1.491 0.119 -0.3352 -0.5174 -1.8098 358SOL HW2 1074 2.395 1.649 0.081 -1.4050 -0.2109 -0.8525 359SOL OW 1075 2.391 2.937 2.753 -0.3365 0.1275 0.1700 359SOL HW1 1076 2.328 3.000 2.706 -0.4762 0.1040 0.3257 359SOL HW2 1077 2.407 2.969 2.846 0.6698 0.6822 -0.1838 360SOL OW 1078 1.511 0.382 1.056 0.0600 1.0861 0.6546 360SOL HW1 1079 1.526 0.391 0.958 0.1840 -0.0957 0.5487 360SOL HW2 1080 1.483 0.470 1.094 -2.1521 1.0731 -0.7976 361SOL OW 1081 2.766 1.072 1.146 -0.0830 0.0492 -0.0250 361SOL HW1 1082 2.708 1.053 1.067 -0.6693 0.5982 0.2668 361SOL HW2 1083 2.813 1.159 1.132 -0.9168 0.6188 0.6370 362SOL OW 1084 2.198 1.570 1.954 -0.2708 0.2825 -0.4932 362SOL HW1 1085 2.267 1.641 1.942 0.2086 -0.0999 -0.0817 362SOL HW2 1086 2.108 1.606 1.931 -0.4086 1.7867 2.0117 363SOL OW 1087 2.295 1.878 2.368 -0.0082 -0.3444 0.2789 363SOL HW1 1088 2.353 1.801 2.394 0.4149 -0.6621 -1.4811 363SOL HW2 1089 2.259 1.863 2.276 -1.0469 0.9264 0.4459 364SOL OW 1090 2.008 1.755 2.350 0.0620 -0.6582 -0.3760 364SOL HW1 1091 2.024 1.814 2.271 1.0757 -1.0973 -0.5230 364SOL HW2 1092 2.073 1.777 2.422 -1.1795 0.0722 0.5561 365SOL OW 1093 1.934 2.027 2.059 -0.1480 0.0003 0.1010 365SOL HW1 1094 1.969 2.064 1.973 -0.9587 0.0575 -0.2145 365SOL HW2 1095 1.836 2.006 2.049 -0.3112 0.2426 1.0836 366SOL OW 1096 1.852 0.501 2.968 0.3746 1.1375 0.4226 366SOL HW1 1097 1.784 0.429 2.950 -1.4571 2.9056 -0.0581 366SOL HW2 1098 1.872 0.503 0.050 -1.8216 1.8243 0.9269 367SOL OW 1099 2.502 2.992 1.036 0.0181 0.2101 -0.1551 367SOL HW1 1100 2.547 2.952 0.956 1.4388 -0.0616 0.7340 367SOL HW2 1101 2.448 0.056 1.007 -0.1404 -0.3500 -1.4748 368SOL OW 1102 2.647 0.583 0.608 -0.1285 0.4095 -0.4646 368SOL HW1 1103 2.665 0.509 0.673 1.3040 0.9544 -0.2137 368SOL HW2 1104 2.621 0.544 0.520 0.9098 -0.4135 -0.4231 369SOL OW 1105 1.796 2.849 1.076 0.1553 0.6273 0.4510 369SOL HW1 1106 1.777 2.944 1.050 -0.3081 0.3586 -0.2425 369SOL HW2 1107 1.718 2.812 1.125 -0.4146 0.0849 -0.8034 370SOL OW 1108 2.086 2.482 0.387 -0.0319 -0.5802 0.4839 370SOL HW1 1109 2.112 2.567 0.343 -0.5611 -0.5407 0.2404 370SOL HW2 1110 2.152 2.410 0.363 -0.5050 -0.6447 -0.6578 371SOL OW 1111 1.443 0.751 0.737 -0.9240 -0.0719 0.4473 371SOL HW1 1112 1.466 0.657 0.761 -0.4683 -0.2946 -0.8084 371SOL HW2 1113 1.461 0.811 0.815 0.6775 -0.7332 0.6130 372SOL OW 1114 1.834 2.533 1.269 -0.5729 -0.5791 -0.2941 372SOL HW1 1115 1.899 2.568 1.203 -0.6649 -0.5134 -0.3504 372SOL HW2 1116 1.856 2.568 1.360 -0.9564 0.0185 -0.4298 373SOL OW 1117 2.049 1.033 1.244 0.0890 0.0550 0.0937 373SOL HW1 1118 2.125 1.030 1.178 0.1471 0.7144 0.1227 373SOL HW2 1119 2.044 0.946 1.293 1.7624 0.4759 1.1150 374SOL OW 1120 1.820 0.098 2.698 0.2503 0.1733 0.3258 374SOL HW1 1121 1.794 0.052 2.613 -1.5036 0.3073 0.7558 374SOL HW2 1122 1.876 0.178 2.677 0.4253 -0.1906 -0.6535 375SOL OW 1123 2.343 0.548 2.902 -0.2337 0.0158 -0.0187 375SOL HW1 1124 2.269 0.591 2.851 0.8041 0.3286 -1.3350 375SOL HW2 1125 2.362 0.600 2.985 -1.6870 -0.2624 0.5182 376SOL OW 1126 1.880 1.348 1.083 0.5890 -0.1688 0.4580 376SOL HW1 1127 1.955 1.352 1.149 1.8678 -0.3213 -0.9297 376SOL HW2 1128 1.845 1.254 1.079 -0.9485 0.2639 2.4197 377SOL OW 1129 2.498 2.071 0.445 -0.2758 -0.3471 -0.2047 377SOL HW1 1130 2.501 1.982 0.398 -0.4409 -0.2910 -0.3218 377SOL HW2 1131 2.453 2.060 0.533 -3.0165 0.1477 -1.4185 378SOL OW 1132 1.530 2.726 1.632 -0.6283 0.7773 -0.1638 378SOL HW1 1133 1.599 2.671 1.679 -1.9034 -0.0228 0.8428 378SOL HW2 1134 1.452 2.669 1.608 -1.9850 2.0889 0.8934 379SOL OW 1135 2.576 0.220 0.247 0.2620 0.5297 -0.2967 379SOL HW1 1136 2.485 0.207 0.208 -0.6966 1.7371 1.4288 379SOL HW2 1137 2.637 0.150 0.210 -1.4468 -0.5836 -1.1764 380SOL OW 1138 2.376 2.264 1.630 -0.3993 0.5071 0.0507 380SOL HW1 1139 2.299 2.220 1.583 -0.0934 0.2636 -0.2238 380SOL HW2 1140 2.422 2.327 1.568 1.7319 -1.8672 -0.9287 381SOL OW 1141 2.354 2.345 1.001 -0.1854 -0.3261 0.3854 381SOL HW1 1142 2.275 2.403 0.982 0.1105 -0.0333 0.0431 381SOL HW2 1143 2.332 2.250 0.978 -0.4022 -0.2302 0.1907 382SOL OW 1144 1.904 0.342 2.602 -0.0574 0.3970 0.4203 382SOL HW1 1145 1.990 0.324 2.650 0.3728 -1.5651 -0.9393 382SOL HW2 1146 1.856 0.417 2.646 1.5873 0.4825 2.1997 383SOL OW 1147 1.952 0.650 1.816 -0.9977 0.2605 -0.2943 383SOL HW1 1148 1.922 0.662 1.911 0.0986 0.1810 0.0807 383SOL HW2 1149 1.882 0.686 1.754 -2.5854 -1.3171 0.4625 384SOL OW 1150 2.863 0.664 1.931 -0.4211 -0.2496 -0.5627 384SOL HW1 1151 2.874 0.589 1.866 1.2553 -0.5757 0.0525 384SOL HW2 1152 2.950 0.682 1.976 -0.9287 1.6975 -0.2699 385SOL OW 1153 2.088 0.804 1.412 -0.1533 0.2752 -0.7246 385SOL HW1 1154 2.178 0.766 1.390 -0.4211 -1.2555 0.6867 385SOL HW2 1155 2.029 0.732 1.447 -0.6489 1.9633 2.2472 386SOL OW 1156 2.343 2.879 2.163 -0.1176 0.1850 -0.0883 386SOL HW1 1157 2.327 2.900 2.067 -0.7914 -0.5249 -0.1506 386SOL HW2 1158 2.435 2.908 2.190 1.0791 -1.8407 -1.6386 387SOL OW 1159 1.896 1.655 2.720 -0.2176 0.3117 -0.3856 387SOL HW1 1160 1.901 1.602 2.805 2.0186 -2.6328 -2.1916 387SOL HW2 1161 1.815 1.628 2.669 -1.1465 1.5242 0.3959 388SOL OW 1162 2.145 1.155 2.625 -0.4864 -0.0625 -0.6559 388SOL HW1 1163 2.074 1.169 2.693 -0.7478 1.1316 -1.1447 388SOL HW2 1164 2.175 1.060 2.627 -0.7015 -0.1159 0.8953 389SOL OW 1165 2.194 3.001 2.379 0.1204 0.2059 -0.1308 389SOL HW1 1166 2.254 0.054 2.422 -0.7059 0.9214 -0.0711 389SOL HW2 1167 2.242 2.957 2.303 1.0629 0.0341 0.5423 390SOL OW 1168 1.711 2.749 0.588 0.0920 -0.2917 0.5766 390SOL HW1 1169 1.688 2.750 0.685 -0.0295 -0.5782 0.5501 390SOL HW2 1170 1.809 2.763 0.577 0.1625 -0.6351 0.7556 391SOL OW 1171 2.724 0.189 2.311 0.4755 -0.4741 0.2625 391SOL HW1 1172 2.720 0.234 2.222 2.1092 0.2763 0.5295 391SOL HW2 1173 2.707 0.091 2.299 -0.9934 -0.1485 -0.6129 392SOL OW 1174 2.459 2.325 0.552 -0.2479 -0.4431 0.4184 392SOL HW1 1175 2.370 2.305 0.594 -0.6859 -1.9099 -1.1093 392SOL HW2 1176 2.496 2.242 0.511 1.1975 0.4506 -0.1517 393SOL OW 1177 2.028 0.960 1.640 0.7681 0.2942 -0.7155 393SOL HW1 1178 2.108 0.987 1.692 0.0928 -0.2909 0.6697 393SOL HW2 1179 2.057 0.907 1.560 1.7553 0.0517 -0.2136 394SOL OW 1180 2.013 0.939 2.135 -0.0518 -0.6971 0.0852 394SOL HW1 1181 2.095 0.995 2.120 -0.0809 -0.2689 1.4033 394SOL HW2 1182 1.935 0.984 2.091 0.4317 -1.2467 -1.4167 395SOL OW 1183 1.833 0.596 0.819 -0.2502 0.1411 0.0278 395SOL HW1 1184 1.887 0.670 0.858 -1.9431 1.2568 0.3810 395SOL HW2 1185 1.857 0.584 0.723 2.8525 -1.5809 0.9097 396SOL OW 1186 2.357 0.340 1.670 0.2403 -0.5314 0.1458 396SOL HW1 1187 2.416 0.409 1.712 0.1161 -1.0502 1.2200 396SOL HW2 1188 2.267 0.379 1.652 0.6084 -0.0114 -0.5896 397SOL OW 1189 1.843 1.336 0.296 -0.0297 0.0874 -0.1520 397SOL HW1 1190 1.920 1.398 0.283 0.7154 -0.7931 -0.0720 397SOL HW2 1191 1.857 1.283 0.380 0.1615 -1.3071 -1.0263 398SOL OW 1192 2.547 2.554 2.052 0.7359 0.0387 -0.0332 398SOL HW1 1193 2.454 2.590 2.068 -0.2396 -3.0949 2.5290 398SOL HW2 1194 2.542 2.475 1.992 1.6695 -0.4005 0.4512 399SOL OW 1195 2.661 0.072 1.653 0.2353 0.3608 -0.5204 399SOL HW1 1196 2.563 0.074 1.633 -0.4451 -1.3940 2.1478 399SOL HW2 1197 2.676 0.034 1.744 3.4613 0.0715 -1.0498 400SOL OW 1198 2.625 0.701 0.298 0.6202 0.5316 -0.1036 400SOL HW1 1199 2.589 0.778 0.350 1.9171 2.3490 -1.7491 400SOL HW2 1200 2.723 0.714 0.280 1.1321 -2.0112 0.3764 401HEX C1 1201 3.709 1.024 1.660 0.2937 -0.0598 -0.4675 401HEX C2 1202 3.738 1.112 1.782 0.3099 -0.9126 0.1534 401HEX C3 1203 3.863 1.196 1.757 -0.5824 0.5426 0.4421 401HEX C4 1204 3.899 1.304 1.860 0.0334 0.2534 0.5310 401HEX C5 1205 3.787 1.407 1.867 -0.7295 -0.5186 0.0101 401HEX C6 1206 3.783 1.492 1.740 0.3087 0.0404 0.3336 402HEX C1 1207 0.643 1.736 0.608 0.2271 0.1428 0.2752 402HEX C2 1208 0.536 1.819 0.680 -0.1991 -0.6709 0.5863 402HEX C3 1209 0.587 1.954 0.730 -0.2147 -0.6134 0.4478 402HEX C4 1210 0.476 2.016 0.816 -0.3995 0.3831 -0.4874 402HEX C5 1211 0.539 2.141 0.877 0.3704 -0.2042 -0.0600 402HEX C6 1212 0.436 2.206 0.970 0.0935 -0.6303 -0.0705 403HEX C1 1213 0.128 1.650 1.595 0.2114 -0.4426 0.0283 403HEX C2 1214 0.211 1.773 1.558 -0.2430 -0.1514 -0.0231 403HEX C3 1215 0.361 1.755 1.582 -0.3313 -0.1961 0.5004 403HEX C4 1216 0.410 1.892 1.629 0.2566 -0.0703 -0.4596 403HEX C5 1217 0.450 1.983 1.512 0.0230 0.5007 -0.0973 403HEX C6 1218 0.467 2.130 1.552 -0.0857 0.4451 0.1562 404HEX C1 1219 3.570 1.351 0.375 0.3011 0.1739 0.2130 404HEX C2 1220 3.582 1.209 0.429 0.0665 0.0917 0.0479 404HEX C3 1221 3.495 1.106 0.355 -0.1925 0.3748 -0.0412 404HEX C4 1222 3.548 1.070 0.216 -0.0408 -0.4828 0.2349 404HEX C5 1223 3.430 1.019 0.132 -0.1727 -0.1719 0.2283 404HEX C6 1224 3.353 0.896 0.180 -0.2904 -0.2150 -0.0746 405HEX C1 1225 4.446 0.859 0.026 -0.3624 0.0723 -0.0822 405HEX C2 1226 4.373 0.727 3.012 0.1604 -0.3907 0.6741 405HEX C3 1227 4.418 0.652 2.887 0.3191 0.3494 0.2842 405HEX C4 1228 4.351 0.517 2.863 0.9312 0.0966 -0.0449 405HEX C5 1229 4.410 0.393 2.930 -0.3358 -0.3967 0.1994 405HEX C6 1230 4.557 0.388 2.886 -0.0740 -0.1229 1.0304 406HEX C1 1231 3.222 1.847 0.311 -0.0457 -0.3911 0.0738 406HEX C2 1232 3.336 1.922 0.240 -0.3267 -0.1136 -0.0890 406HEX C3 1233 3.386 1.841 0.120 -0.3614 0.2930 -0.3797 406HEX C4 1234 3.468 1.718 0.160 0.3293 0.7098 -0.5016 406HEX C5 1235 3.503 1.646 0.030 0.6116 -0.0670 -0.0077 406HEX C6 1236 3.575 1.511 0.027 0.3250 -0.2278 0.2672 407HEX C1 1237 5.671 0.520 1.681 0.0729 -0.2109 0.3054 407HEX C2 1238 5.621 0.421 1.574 0.8322 -0.2124 -0.0557 407HEX C3 1239 5.606 0.488 1.437 -0.1436 0.6795 0.4729 407HEX C4 1240 5.747 0.499 1.381 -0.4236 -0.2200 -0.4322 407HEX C5 1241 5.764 0.549 1.237 0.0132 -0.0472 -0.3217 407HEX C6 1242 5.705 0.445 1.142 -0.0523 0.2110 -0.5642 408HEX C1 1243 3.009 1.402 1.803 -0.1724 0.6823 -0.3393 408HEX C2 1244 2.894 1.330 1.873 0.4109 0.4721 0.4052 408HEX C3 1245 2.809 1.426 1.956 -0.3907 0.1797 -0.0726 408HEX C4 1246 2.713 1.513 1.874 -0.4208 0.4797 0.2783 408HEX C5 1247 2.614 1.592 1.960 -0.5905 0.1321 0.4056 408HEX C6 1248 2.688 1.706 2.030 0.0133 -0.0614 0.0848 409HEX C1 1249 4.048 1.399 2.974 -0.2789 -0.0283 -0.0066 409HEX C2 1250 4.011 1.261 0.012 -0.2471 -0.0291 0.0132 409HEX C3 1251 3.983 1.253 0.163 -0.4355 0.1460 -0.0133 409HEX C4 1252 3.938 1.108 0.182 -0.1360 -0.0246 -0.5927 409HEX C5 1253 4.044 0.998 0.198 0.1638 0.2576 -0.6145 409HEX C6 1254 4.121 1.013 0.330 -0.4020 -0.6519 -0.1744 410HEX C1 1255 0.474 0.824 0.254 -0.4994 -0.3890 0.1194 410HEX C2 1256 0.333 0.767 0.241 -0.7086 0.1143 0.1247 410HEX C3 1257 0.353 0.615 0.229 -0.0996 0.1401 0.7427 410HEX C4 1258 0.211 0.560 0.216 0.2509 -0.6348 0.1035 410HEX C5 1259 0.230 0.408 0.213 -0.1119 -0.6687 -0.4073 410HEX C6 1260 0.098 0.337 0.179 -0.5228 -0.1286 0.0490 411HEX C1 1261 1.382 2.083 0.636 0.5826 0.0523 -0.4540 411HEX C2 1262 1.312 1.960 0.576 -0.5614 0.4326 0.0630 411HEX C3 1263 1.218 1.888 0.672 -0.3848 0.1020 -0.0114 411HEX C4 1264 1.290 1.808 0.781 -0.4332 -0.2597 -0.2422 411HEX C5 1265 1.384 1.711 0.711 -0.1540 0.0812 -0.3437 411HEX C6 1266 1.469 1.648 0.821 -0.3235 -0.6220 -0.6072 412HEX C1 1267 4.934 0.226 2.420 -0.5499 0.5588 0.5299 412HEX C2 1268 4.961 0.101 2.336 0.2220 0.4415 0.9394 412HEX C3 1269 4.849 3.015 2.359 0.1449 0.3681 0.2815 412HEX C4 1270 4.870 2.889 2.275 -0.2195 0.3007 0.2883 412HEX C5 1271 4.814 2.916 2.136 0.0618 -0.0724 0.1017 412HEX C6 1272 4.815 2.791 2.046 0.0244 -0.2333 0.3235 413HEX C1 1273 2.907 2.117 1.449 -0.5611 -0.5037 -0.1326 413HEX C2 1274 2.901 2.269 1.434 0.5475 -0.3967 0.3786 413HEX C3 1275 2.935 2.354 1.557 0.2736 0.6857 -0.2810 413HEX C4 1276 2.825 2.333 1.661 0.4518 0.6742 -0.0963 413HEX C5 1277 2.827 2.435 1.775 0.3625 0.4379 0.1173 413HEX C6 1278 2.957 2.408 1.851 0.1403 0.2123 0.4222 414HEX C1 1279 3.133 1.438 0.313 -0.8744 -0.3083 -0.1623 414HEX C2 1280 3.073 1.489 0.444 0.1506 -0.2030 0.2715 414HEX C3 1281 3.083 1.387 0.558 -0.1120 -0.0655 0.4186 414HEX C4 1282 2.982 1.428 0.665 0.2028 -0.1308 0.7412 414HEX C5 1283 2.936 1.309 0.749 -0.3663 -0.3850 0.0817 414HEX C6 1284 2.874 1.349 0.883 0.4360 -0.0661 0.3679 415HEX C1 1285 3.679 2.074 1.615 -0.3156 0.1541 0.0315 415HEX C2 1286 3.685 1.937 1.682 -0.9013 0.0875 -0.0553 415HEX C3 1287 3.711 1.834 1.572 0.0547 0.4732 -0.1945 415HEX C4 1288 3.840 1.867 1.496 0.0781 1.0239 0.0773 415HEX C5 1289 3.867 1.756 1.394 -0.7650 0.1403 0.7913 415HEX C6 1290 3.930 1.637 1.467 -0.0037 0.0327 -0.0205 416HEX C1 1291 0.378 2.396 1.781 -0.1076 -0.2372 0.0470 416HEX C2 1292 0.400 2.542 1.741 -0.1163 -0.2386 0.0371 416HEX C3 1293 0.262 2.605 1.722 -0.1154 -0.2728 -0.0802 416HEX C4 1294 0.247 2.738 1.649 -0.3298 0.0955 0.6287 416HEX C5 1295 0.106 2.747 1.591 -0.0515 -0.0518 -0.0761 416HEX C6 1296 0.056 2.651 1.482 -0.3162 0.3232 -0.2892 417HEX C1 1297 0.368 1.182 1.373 0.5603 0.9420 0.1248 417HEX C2 1298 0.279 1.193 1.497 0.0765 0.8644 -0.2148 417HEX C3 1299 0.162 1.288 1.470 -0.6205 0.0931 0.0562 417HEX C4 1300 0.044 1.224 1.396 -0.1323 -0.1324 -0.5345 417HEX C5 1301 5.977 1.332 1.349 0.1633 0.0646 -0.6951 417HEX C6 1302 5.885 1.275 1.241 -0.6481 -0.1037 0.0737 418HEX C1 1303 4.172 0.982 2.221 0.2093 -0.5032 0.5693 418HEX C2 1304 4.093 0.862 2.168 0.2174 -0.0679 -0.4484 418HEX C3 1305 3.944 0.896 2.158 0.1370 -0.1871 0.3607 418HEX C4 1306 3.866 0.775 2.108 0.5440 -0.4234 0.2944 418HEX C5 1307 3.843 0.668 2.215 0.4293 -0.4328 0.2606 418HEX C6 1308 3.788 0.719 2.348 0.5722 0.3554 0.0205 419HEX C1 1309 4.220 2.381 0.759 0.3414 -0.3443 0.6416 419HEX C2 1310 4.209 2.530 0.794 0.8407 -0.1013 -0.1925 419HEX C3 1311 4.215 2.568 0.943 -0.6486 -0.0881 -0.1218 419HEX C4 1312 4.200 2.719 0.958 -0.0055 -0.0645 0.3165 419HEX C5 1313 4.200 2.754 1.106 -0.7290 0.2660 0.2448 419HEX C6 1314 4.338 2.733 1.170 -0.8158 -0.3218 0.2415 420HEX C1 1315 3.582 0.356 2.469 0.2784 0.0755 -0.6939 420HEX C2 1316 3.479 0.467 2.452 0.2031 0.1419 0.1373 420HEX C3 1317 3.437 0.527 2.586 -0.1629 0.0115 0.0824 420HEX C4 1318 3.544 0.620 2.644 -0.1474 -0.1631 0.3330 420HEX C5 1319 3.486 0.700 2.761 -0.6183 -0.0710 0.0361 420HEX C6 1320 3.455 0.623 2.890 0.6042 0.2079 0.5083 421HEX C1 1321 1.181 0.911 2.076 0.0831 -0.0765 0.1078 421HEX C2 1322 1.087 1.031 2.088 -0.4192 -0.3890 -0.6109 421HEX C3 1323 1.154 1.141 2.006 -0.4046 -0.0664 -0.1720 421HEX C4 1324 1.079 1.274 2.002 -0.0378 0.1466 -0.0007 421HEX C5 1325 0.928 1.270 1.978 -0.0074 -0.1400 -0.1502 421HEX C6 1326 0.866 1.410 1.980 -0.1700 -0.2167 0.6135 422HEX C1 1327 3.674 0.654 1.565 0.3657 -0.1438 -0.0618 422HEX C2 1328 3.796 0.607 1.645 0.5109 0.0646 -0.1607 422HEX C3 1329 3.821 0.457 1.628 -0.5357 -0.0981 -0.3736 422HEX C4 1330 3.732 0.379 1.724 0.0844 -0.2852 0.0550 422HEX C5 1331 3.759 0.228 1.732 1.2757 -0.1047 -0.3345 422HEX C6 1332 3.709 0.165 1.601 0.0548 -0.2977 0.2077 423HEX C1 1333 4.938 2.539 2.555 -0.0991 -0.6599 -0.1334 423HEX C2 1334 5.074 2.553 2.485 -0.2295 0.1006 -0.2414 423HEX C3 1335 5.062 2.516 2.337 -0.0950 -0.3608 -0.1371 423HEX C4 1336 5.194 2.540 2.262 0.0401 -0.3096 0.1149 423HEX C5 1337 5.175 2.499 2.116 -0.1497 -0.3198 0.1416 423HEX C6 1338 5.314 2.512 2.053 -0.2081 0.4911 0.1680 424HEX C1 1339 5.133 0.272 1.324 -0.0871 0.5362 -0.1118 424HEX C2 1340 5.146 0.123 1.356 0.7061 0.6945 0.3221 424HEX C3 1341 5.067 0.086 1.482 0.0956 -0.1429 -0.2985 424HEX C4 1342 5.114 2.963 1.529 0.6648 0.0388 -0.3308 424HEX C5 1343 5.039 2.921 1.655 0.1046 0.2480 -0.5912 424HEX C6 1344 5.098 2.788 1.704 -0.5013 0.3294 0.3960 425HEX C1 1345 2.945 2.678 0.503 0.4025 -0.0361 -0.1053 425HEX C2 1346 2.850 2.775 0.433 0.2152 -0.1804 -0.0518 425HEX C3 1347 2.900 2.919 0.429 0.4688 -0.2552 0.4098 425HEX C4 1348 3.032 2.924 0.352 0.2645 -0.0919 0.0687 425HEX C5 1349 3.094 0.048 0.342 0.1224 -0.0196 0.1805 425HEX C6 1350 3.207 0.047 0.238 -0.1139 -0.1773 -0.0753 426HEX C1 1351 4.844 2.165 2.827 -0.0720 0.7020 -0.5077 426HEX C2 1352 4.877 2.019 2.791 -0.4371 0.4069 0.3434 426HEX C3 1353 4.827 1.915 2.892 -0.3348 -0.1444 -0.1742 426HEX C4 1354 4.926 1.798 2.900 -0.2989 -0.0853 0.2657 426HEX C5 1355 4.881 1.709 0.000 -0.0920 -0.1789 0.2740 426HEX C6 1356 4.979 1.595 0.031 0.2687 0.0505 -0.0266 427HEX C1 1357 0.024 2.485 0.769 0.1505 0.1845 -0.4445 427HEX C2 1358 5.995 2.444 0.904 0.0477 -0.5707 -0.7144 427HEX C3 1359 5.891 2.543 0.959 0.9635 0.3753 -0.6662 427HEX C4 1360 5.954 2.675 1.004 0.3019 0.4460 0.0753 427HEX C5 1361 5.853 2.781 1.049 -0.6753 -0.4295 -0.0232 427HEX C6 1362 5.767 2.841 0.938 -0.6869 -0.0357 0.1979 428HEX C1 1363 4.545 1.047 0.546 -0.0741 0.6174 0.0460 428HEX C2 1364 4.672 1.127 0.512 0.1160 0.1254 -0.4195 428HEX C3 1365 4.749 1.165 0.638 -0.1410 0.0773 -0.2458 428HEX C4 1366 4.869 1.074 0.665 -0.1213 0.0497 -0.4256 428HEX C5 1367 4.930 1.105 0.802 0.0642 -0.4383 -0.3959 428HEX C6 1368 5.080 1.080 0.788 0.3277 0.4035 0.7625 429HEX C1 1369 5.892 0.451 2.923 0.5466 0.6513 0.2872 429HEX C2 1370 5.851 0.481 2.778 -0.3767 -0.8676 0.2122 429HEX C3 1371 5.843 0.352 2.698 -0.7617 -0.5054 -0.3404 429HEX C4 1372 5.846 0.364 2.545 0.1082 0.1735 -0.2714 429HEX C5 1373 5.848 0.222 2.488 0.3242 0.0255 0.0976 429HEX C6 1374 5.854 0.238 2.336 -0.1390 -0.0682 0.0687 430HEX C1 1375 4.634 2.929 2.630 0.5067 0.2537 0.0240 430HEX C2 1376 4.580 2.787 2.609 -0.4957 0.6439 -0.0713 430HEX C3 1377 4.543 2.741 2.468 -0.3012 0.0477 0.0680 430HEX C4 1378 4.461 2.851 2.400 0.2983 0.2649 -0.3102 430HEX C5 1379 4.410 2.799 2.265 0.3330 0.5150 -0.4207 430HEX C6 1380 4.334 2.914 2.199 -0.5679 0.2533 0.1524 431HEX C1 1381 5.448 0.239 1.026 0.0993 -0.3591 0.3078 431HEX C2 1382 5.507 0.109 1.079 -0.5403 -0.7033 0.1905 431HEX C3 1383 5.537 0.118 1.229 0.0124 0.0786 0.0396 431HEX C4 1384 5.585 3.008 1.302 0.6905 -0.0460 -0.6030 431HEX C5 1385 5.597 2.996 1.454 -0.1600 -0.0730 -0.5328 431HEX C6 1386 5.658 2.863 1.501 0.3620 0.3479 0.0019 432HEX C1 1387 5.023 0.740 2.901 0.4384 0.1996 -0.3567 432HEX C2 1388 4.940 0.831 2.811 0.4490 0.0630 -0.5067 432HEX C3 1389 4.967 0.980 2.835 -1.2157 0.2798 0.1533 432HEX C4 1390 4.949 1.029 2.979 -0.1255 0.0210 0.3870 432HEX C5 1391 4.808 0.998 0.015 -0.1816 -0.1768 0.1151 432HEX C6 1392 4.796 1.066 0.151 -0.3505 -0.1631 0.0935 433HEX C1 1393 4.267 0.996 0.743 0.4848 -0.2443 -0.1303 433HEX C2 1394 4.183 0.916 0.843 -0.2994 0.4985 -0.1863 433HEX C3 1395 4.045 0.888 0.784 -0.3072 0.4598 -0.1490 433HEX C4 1396 3.950 1.007 0.802 -0.5066 0.2650 0.0933 433HEX C5 1397 3.827 0.952 0.730 -0.4254 -0.1162 0.2391 433HEX C6 1398 3.707 1.047 0.733 -0.0829 0.3328 -0.0323 434HEX C1 1399 3.406 2.087 1.329 -0.4899 0.1999 0.7250 434HEX C2 1400 3.358 1.958 1.263 0.3637 0.1876 0.1104 434HEX C3 1401 3.221 1.974 1.198 0.3164 -0.5173 0.0299 434HEX C4 1402 3.135 1.847 1.204 -0.8542 0.2069 -0.9118 434HEX C5 1403 3.187 1.752 1.097 0.1936 0.3673 -0.5579 434HEX C6 1404 3.091 1.634 1.082 0.2987 0.2103 -0.0047 435HEX C1 1405 4.208 2.940 1.405 -0.2278 -0.0527 -0.6652 435HEX C2 1406 4.231 0.069 1.359 -0.2773 0.1844 0.0484 435HEX C3 1407 4.270 0.170 1.468 0.2066 -0.0299 0.0753 435HEX C4 1408 4.140 0.225 1.529 -0.0460 -0.3007 -0.2113 435HEX C5 1409 4.182 0.343 1.617 -0.1979 -0.2823 -0.1646 435HEX C6 1410 4.231 0.467 1.542 -0.1303 -0.3224 -0.1868 436HEX C1 1411 3.767 2.433 1.813 -0.3502 -0.1143 -0.1283 436HEX C2 1412 3.846 2.500 1.701 -0.1496 0.3482 0.2866 436HEX C3 1413 3.886 2.390 1.602 -0.4782 0.0848 0.4457 436HEX C4 1414 3.934 2.442 1.466 0.3795 -0.3339 0.5862 436HEX C5 1415 3.925 2.332 1.360 -0.2636 -0.0211 0.3100 436HEX C6 1416 3.787 2.301 1.303 -0.1444 -0.3634 0.2037 437HEX C1 1417 3.673 1.891 1.102 -0.7342 0.1602 -0.5921 437HEX C2 1418 3.674 2.021 1.020 0.1227 0.4144 -0.1901 437HEX C3 1419 3.613 1.994 0.882 0.1237 1.0669 -0.3193 437HEX C4 1420 3.462 2.018 0.873 -0.1271 -0.4418 -0.4200 437HEX C5 1421 3.432 2.168 0.875 0.3371 -0.3408 -0.8390 437HEX C6 1422 3.281 2.192 0.883 0.5032 0.5052 -0.1031 438HEX C1 1423 4.728 0.979 1.572 -0.4040 0.2972 0.5613 438HEX C2 1424 4.850 1.067 1.600 -0.2591 0.2182 0.1885 438HEX C3 1425 4.908 1.128 1.473 0.1228 -0.1655 0.1740 438HEX C4 1426 4.979 1.263 1.490 -0.4098 0.1379 -0.0024 438HEX C5 1427 5.024 1.324 1.357 -0.2469 0.3716 0.1589 438HEX C6 1428 5.089 1.461 1.379 0.1611 0.0973 0.6872 439HEX C1 1429 3.446 2.716 2.014 0.2056 -0.0083 -0.6443 439HEX C2 1430 3.328 2.715 2.111 0.8996 0.1929 0.2095 439HEX C3 1431 3.279 2.857 2.142 0.2930 0.0870 -0.2513 439HEX C4 1432 3.136 2.854 2.087 0.0628 -0.2065 0.3597 439HEX C5 1433 3.047 2.977 2.108 -0.3780 -0.5095 0.2681 439HEX C6 1434 3.020 2.991 2.258 -0.4852 -0.1463 0.2170 440HEX C1 1435 0.888 1.526 2.314 0.7695 0.3263 0.7608 440HEX C2 1436 0.903 1.657 2.236 -0.1713 -0.1229 -0.1876 440HEX C3 1437 0.817 1.772 2.291 0.2757 0.2252 -0.2166 440HEX C4 1438 0.844 1.821 2.433 -0.1191 0.2017 -0.1328 440HEX C5 1439 0.768 1.950 2.467 -0.1602 0.2217 -0.3001 440HEX C6 1440 0.800 2.001 2.608 0.1274 -0.4631 -0.1146 441HEX C1 1441 4.596 2.367 1.060 0.2907 -0.3556 0.3916 441HEX C2 1442 4.690 2.466 1.129 0.1143 0.5408 -0.6309 441HEX C3 1443 4.833 2.414 1.123 -0.1281 -0.1501 -0.4410 441HEX C4 1444 4.939 2.499 1.193 -0.1093 -0.4918 -0.0440 441HEX C5 1445 5.061 2.410 1.217 -0.0193 -0.4340 -0.2766 441HEX C6 1446 5.170 2.484 1.296 -0.4663 -0.4394 0.3598 442HEX C1 1447 5.815 1.936 1.579 0.4125 -0.1935 0.1717 442HEX C2 1448 5.725 1.998 1.473 0.1444 0.0887 0.5629 442HEX C3 1449 5.612 1.897 1.449 -0.2022 0.6047 -0.0196 442HEX C4 1450 5.514 1.929 1.336 -0.4409 -0.2595 -0.0597 442HEX C5 1451 5.406 2.033 1.369 0.3608 0.5018 0.2097 442HEX C6 1452 5.359 2.101 1.240 -0.2972 -0.0424 0.1516 443HEX C1 1453 4.564 1.596 1.391 0.1067 0.0846 -0.1634 443HEX C2 1454 4.453 1.496 1.423 -0.2198 0.4790 -0.0485 443HEX C3 1455 4.332 1.579 1.465 -0.1809 0.3899 0.2474 443HEX C4 1456 4.321 1.623 1.611 -0.4724 -0.1269 0.3860 443HEX C5 1457 4.290 1.505 1.703 -0.0362 -0.4794 0.0876 443HEX C6 1458 4.248 1.544 1.845 0.3196 -0.6668 0.2434 444HEX C1 1459 0.840 2.285 1.794 0.0043 0.2795 0.0551 444HEX C2 1460 0.924 2.327 1.673 0.1237 0.2998 0.1456 444HEX C3 1461 1.005 2.456 1.686 0.3321 0.2302 -0.4085 444HEX C4 1462 1.111 2.455 1.796 -0.1504 0.2919 0.0650 444HEX C5 1463 1.172 2.594 1.815 -0.4294 0.3261 0.7428 444HEX C6 1464 1.292 2.611 1.907 0.0439 -0.2301 0.2349 445HEX C1 1465 4.625 2.097 0.807 -0.4599 -0.0880 0.1422 445HEX C2 1466 4.764 2.033 0.807 -0.2695 0.3211 -0.0180 445HEX C3 1467 4.863 2.140 0.851 0.0872 0.0818 -0.2394 445HEX C4 1468 5.008 2.093 0.832 0.2559 0.6172 -0.2869 445HEX C5 1469 5.101 2.210 0.866 0.6924 0.3963 -0.7152 445HEX C6 1470 5.238 2.144 0.885 0.2421 -0.2890 0.2938 446HEX C1 1471 4.043 1.836 1.831 0.4003 0.2720 0.0069 446HEX C2 1472 4.092 1.964 1.899 -0.4380 0.5028 0.1917 446HEX C3 1473 4.091 2.075 1.795 -0.3204 -0.1297 -0.4933 446HEX C4 1474 4.087 2.211 1.865 -0.2713 -0.0478 -0.6493 446HEX C5 1475 4.221 2.284 1.855 -0.0147 -0.3853 0.2309 446HEX C6 1476 4.224 2.406 1.947 -0.2673 -0.0617 -0.1855 447HEX C1 1477 2.804 1.504 2.677 0.0815 0.3492 -0.2252 447HEX C2 1478 2.692 1.411 2.629 0.6641 -0.5958 0.2183 447HEX C3 1479 2.702 1.275 2.699 -0.4298 -0.5684 0.4447 447HEX C4 1480 2.638 1.156 2.628 0.0146 -0.4977 -0.0817 447HEX C5 1481 2.653 1.028 2.709 0.3320 -0.0757 0.5350 447HEX C6 1482 2.788 0.957 2.700 0.5130 0.3037 0.2488 448HEX C1 1483 5.915 0.660 2.271 -0.1723 0.4579 -0.1035 448HEX C2 1484 5.777 0.702 2.221 -0.0203 0.6257 -0.3853 448HEX C3 1485 5.791 0.808 2.112 0.4082 0.3231 -0.6249 448HEX C4 1486 5.658 0.853 2.050 0.1323 -0.4962 -0.6452 448HEX C5 1487 5.680 0.962 1.944 -0.2416 0.0878 -0.1331 448HEX C6 1488 5.736 1.090 2.007 0.0154 -0.0815 -0.0133 449HEX C1 1489 4.754 1.550 1.074 0.2581 -0.4196 0.0057 449HEX C2 1490 4.763 1.542 0.921 0.1653 -0.1983 -0.0106 449HEX C3 1491 4.703 1.664 0.851 1.1160 0.3208 0.0537 449HEX C4 1492 4.715 1.639 0.700 0.1565 -0.2905 0.0689 449HEX C5 1493 4.857 1.646 0.645 0.0988 0.3047 -0.0139 449HEX C6 1494 4.860 1.598 0.500 -0.2525 0.0106 0.0754 450HEX C1 1495 1.047 1.952 1.553 0.3453 -0.2795 0.0521 450HEX C2 1496 0.954 1.845 1.610 0.1187 -0.0549 0.1059 450HEX C3 1497 0.857 1.897 1.715 -0.5388 -0.3993 -0.3210 450HEX C4 1498 0.757 1.796 1.773 -0.7483 -0.1536 -0.2482 450HEX C5 1499 0.686 1.852 1.896 0.0290 0.1107 0.0839 450HEX C6 1500 0.590 1.747 1.952 0.0451 -0.2210 -0.5073 451HEX C1 1501 4.450 1.293 0.227 -0.5520 -0.5590 0.1762 451HEX C2 1502 4.441 1.251 0.080 -0.1973 -0.3817 0.1025 451HEX C3 1503 4.513 1.346 2.999 -0.6370 -0.3516 -0.2016 451HEX C4 1504 4.466 1.337 2.854 -0.4367 0.0006 -0.2895 451HEX C5 1505 4.548 1.443 2.781 0.1619 -0.3209 -0.0919 451HEX C6 1506 4.501 1.447 2.636 0.1205 0.2662 -0.0674 452HEX C1 1507 0.612 1.132 2.769 -0.5671 0.3253 -0.0881 452HEX C2 1508 0.565 0.991 2.806 0.4965 -0.0020 0.0352 452HEX C3 1509 0.628 0.879 2.723 -0.3161 0.1317 -0.7691 452HEX C4 1510 0.553 0.745 2.730 0.1940 -0.1079 0.1773 452HEX C5 1511 0.594 0.646 2.622 0.3799 0.2391 -0.0722 452HEX C6 1512 0.745 0.628 2.607 0.2693 -0.6924 -0.1475 453HEX C1 1513 2.855 1.967 1.833 -0.4611 -0.1418 0.4219 453HEX C2 1514 2.994 1.962 1.769 0.0374 -0.2256 1.4961 453HEX C3 1515 3.038 1.840 1.689 0.3097 0.9997 -0.2658 453HEX C4 1516 3.185 1.799 1.700 0.0561 0.2434 0.3420 453HEX C5 1517 3.205 1.748 1.843 -0.1763 -0.2339 0.2082 453HEX C6 1518 3.349 1.697 1.850 -0.0263 0.2001 0.3272 454HEX C1 1519 0.117 1.127 0.050 -0.1875 -0.3336 0.2218 454HEX C2 1520 0.040 0.994 0.044 -0.3350 -0.2360 -0.0331 454HEX C3 1521 0.094 0.895 2.956 0.5117 0.2669 -0.0846 454HEX C4 1522 0.083 0.939 2.810 -0.3407 -0.0448 -0.1161 454HEX C5 1523 0.149 0.833 2.721 -0.3508 -0.4175 0.3188 454HEX C6 1524 0.139 0.884 2.577 -0.1666 0.7352 0.7022 455HEX C1 1525 4.657 1.870 2.546 -0.3869 -0.2478 -0.3393 455HEX C2 1526 4.627 1.913 2.402 0.3034 0.0540 -0.3966 455HEX C3 1527 4.617 1.798 2.302 0.8095 -0.1204 -0.2532 455HEX C4 1528 4.599 1.835 2.155 -0.3038 0.2008 -0.0451 455HEX C5 1529 4.590 1.714 2.062 -0.1160 -0.0316 0.2398 455HEX C6 1530 4.555 1.743 1.916 0.3190 0.4189 0.2207 456HEX C1 1531 1.053 0.635 1.813 0.0250 -0.1599 0.0212 456HEX C2 1532 1.075 0.628 1.662 -0.2578 -0.4176 -0.0106 456HEX C3 1533 1.111 0.762 1.597 0.2490 -0.4463 0.2041 456HEX C4 1534 1.146 0.744 1.449 0.2347 0.1768 0.1197 456HEX C5 1535 1.152 0.876 1.372 0.1224 0.2497 0.2362 456HEX C6 1536 1.159 0.860 1.220 0.7160 -0.0747 0.2969 457HEX C1 1537 0.407 2.051 2.297 0.1996 0.5516 0.3044 457HEX C2 1538 0.282 2.103 2.225 -0.1828 -0.6663 0.0650 457HEX C3 1539 0.307 2.097 2.075 -0.0422 -0.6184 0.0854 457HEX C4 1540 0.175 2.123 2.001 0.0728 -0.0386 0.0855 457HEX C5 1541 0.059 2.030 2.036 -0.2989 0.2180 -0.4586 457HEX C6 1542 0.088 1.896 1.968 -0.7865 -0.2159 0.1807 458HEX C1 1543 3.835 2.824 0.214 0.4110 -0.0016 -0.0323 458HEX C2 1544 3.886 2.902 0.335 1.3527 -0.3745 -0.1769 458HEX C3 1545 3.867 0.038 0.325 0.2153 -0.5449 -0.8582 458HEX C4 1546 3.963 0.120 0.412 -0.6488 -0.5829 0.1432 458HEX C5 1547 3.927 0.269 0.421 0.0909 -0.3843 -0.1660 458HEX C6 1548 4.007 0.335 0.534 0.3780 -0.3520 -0.3869 459HEX C1 1549 5.579 1.929 0.616 -0.0264 0.0720 0.5936 459HEX C2 1550 5.730 1.953 0.607 -0.0052 -0.3266 -0.2645 459HEX C3 1551 5.787 2.058 0.703 0.0810 -0.7712 0.1794 459HEX C4 1552 5.939 2.048 0.692 0.1017 -0.2781 -0.0177 459HEX C5 1553 6.003 1.912 0.719 -0.0336 -0.2163 0.6146 459HEX C6 1554 0.115 1.959 0.748 0.0705 -0.0135 -0.2158 460HEX C1 1555 2.695 1.294 1.457 -0.2135 -0.0984 0.9784 460HEX C2 1556 2.652 1.439 1.480 0.0793 0.1689 -0.1034 460HEX C3 1557 2.765 1.542 1.481 -0.0752 0.3448 -0.3936 460HEX C4 1558 2.713 1.686 1.478 -0.1458 0.3128 -0.7349 460HEX C5 1559 2.619 1.716 1.595 0.3284 -0.3471 -0.1773 460HEX C6 1560 2.595 1.867 1.607 0.5804 -0.2850 -0.4335 461HEX C1 1561 1.286 1.665 2.518 0.1482 -0.1553 -0.2833 461HEX C2 1562 1.209 1.533 2.519 0.8119 -0.5454 -0.1546 461HEX C3 1563 1.251 1.454 2.643 0.2415 -0.6159 -0.0066 461HEX C4 1564 1.159 1.490 2.760 0.3755 -0.4019 0.0322 461HEX C5 1565 1.238 1.556 2.874 -0.0004 0.1464 -0.0192 461HEX C6 1566 1.152 1.587 2.996 0.2739 -0.0489 0.2267 462HEX C1 1567 5.532 1.752 0.074 -0.1277 -0.1727 -0.0130 462HEX C2 1568 5.488 1.868 0.164 0.2818 0.1803 -0.2670 462HEX C3 1569 5.365 1.957 0.146 0.0607 -0.0693 -0.0053 462HEX C4 1570 5.237 1.893 0.198 0.1234 0.5030 0.8584 462HEX C5 1571 5.119 1.986 0.170 -0.1113 0.0186 0.2350 462HEX C6 1572 5.122 2.112 0.257 -0.1382 0.3456 -0.2305 463HEX C1 1573 4.948 1.326 2.178 0.0606 -0.2290 0.3446 463HEX C2 1574 4.852 1.409 2.263 0.3748 0.3979 0.0868 463HEX C3 1575 4.933 1.472 2.376 -0.3285 0.5728 0.4942 463HEX C4 1576 4.859 1.578 2.459 -0.8427 0.4558 0.1882 463HEX C5 1577 4.924 1.600 2.596 0.4794 0.4098 -0.4198 463HEX C6 1578 4.929 1.463 2.664 0.4906 0.4102 -0.4198 464HEX C1 1579 5.509 1.489 2.153 -0.0850 -0.0085 0.2231 464HEX C2 1580 5.485 1.559 2.287 -0.0325 -0.1643 0.3149 464HEX C3 1581 5.337 1.544 2.323 -0.3663 1.0098 -0.4957 464HEX C4 1582 5.307 1.588 2.467 -0.3759 -0.3279 -0.0760 464HEX C5 1583 5.382 1.496 2.564 0.1415 0.2828 0.1068 464HEX C6 1584 5.332 1.509 2.709 0.0689 -0.3279 0.1382 465HEX C1 1585 5.147 1.747 1.041 -0.0636 -0.2234 -0.1423 465HEX C2 1586 5.295 1.753 1.001 -0.1060 0.2870 -0.2383 465HEX C3 1587 5.327 1.781 0.854 0.8883 -0.6345 -0.2101 465HEX C4 1588 5.293 1.657 0.771 0.7729 -0.6346 -0.1632 465HEX C5 1589 5.306 1.677 0.620 -0.4191 -0.3869 -0.2379 465HEX C6 1590 5.193 1.773 0.581 -0.2777 -0.0054 0.2911 466HEX C1 1591 5.539 2.823 2.015 -0.0403 0.2380 -0.2776 466HEX C2 1592 5.595 2.887 1.888 -0.8058 0.0258 -0.7288 466HEX C3 1593 5.703 2.995 1.899 -0.2368 -0.6241 0.2173 466HEX C4 1594 5.643 0.109 1.953 -0.4270 -0.2863 -0.7746 466HEX C5 1595 5.754 0.214 1.963 -0.4342 -0.3305 -0.1604 466HEX C6 1596 5.704 0.347 2.018 -0.1848 -0.2662 -0.0878 467HEX C1 1597 3.377 1.310 1.891 -0.1145 0.3087 -0.0125 467HEX C2 1598 3.297 1.262 2.013 -0.4846 -0.4658 -0.5537 467HEX C3 1599 3.335 1.118 2.049 0.3438 -0.0979 0.0862 467HEX C4 1600 3.253 1.070 2.169 0.0206 0.1989 -0.0158 467HEX C5 1601 3.297 0.929 2.210 -0.1601 0.2595 0.3874 467HEX C6 1602 3.444 0.925 2.252 0.3182 -0.5219 -1.2638 468HEX C1 1603 2.934 1.948 2.570 -0.1427 0.0195 -0.3390 468HEX C2 1604 2.783 1.931 2.587 -0.1422 0.1402 -0.2163 468HEX C3 1605 2.704 1.933 2.456 -0.5991 0.1274 0.0573 468HEX C4 1606 2.684 2.075 2.404 0.0597 0.3090 0.2818 468HEX C5 1607 2.577 2.080 2.295 0.2659 0.1138 0.0721 468HEX C6 1608 2.578 2.228 2.255 0.3329 0.0358 -0.2174 469HEX C1 1609 4.288 1.134 1.866 -0.3794 0.2724 -0.5529 469HEX C2 1610 4.417 1.217 1.865 -0.3534 0.2433 0.2076 469HEX C3 1611 4.510 1.210 1.986 -0.4020 0.0851 0.2352 469HEX C4 1612 4.614 1.321 1.970 -0.6582 0.2763 -0.1066 469HEX C5 1613 4.724 1.298 1.866 -0.5574 0.6218 -0.0784 469HEX C6 1614 4.818 1.414 1.833 -0.0473 -0.0487 -1.0353 470HEX C1 1615 3.875 0.075 1.218 0.2933 -0.0251 -0.0740 470HEX C2 1616 3.776 2.976 1.198 0.3232 -0.0505 -0.0768 470HEX C3 1617 3.796 2.873 1.309 -0.0473 -0.4664 -0.3890 470HEX C4 1618 3.673 2.782 1.321 -0.0931 -0.4197 -0.4977 470HEX C5 1619 3.671 2.688 1.442 -0.5447 -0.2271 -0.3538 470HEX C6 1620 3.656 2.772 1.569 -0.1479 0.0012 -0.4566 471HEX C1 1621 3.013 0.391 2.633 -0.0619 0.2352 -0.0731 471HEX C2 1622 2.955 0.485 2.739 -0.3591 -0.0572 0.0259 471HEX C3 1623 2.950 0.403 2.868 0.0859 -0.0796 0.0304 471HEX C4 1624 2.975 0.498 2.985 -0.4656 0.4012 -0.2394 471HEX C5 1625 2.962 0.435 0.108 -0.3125 0.9936 0.0474 471HEX C6 1626 2.817 0.444 0.156 -0.3308 -0.2887 0.2690 472HEX C1 1627 5.206 2.486 0.109 -0.2551 0.6324 -0.5765 472HEX C2 1628 5.208 2.492 0.262 0.3566 0.5132 -0.5779 472HEX C3 1629 5.068 2.502 0.324 0.4545 0.6263 -0.3746 472HEX C4 1630 5.069 2.506 0.477 0.0763 -0.1002 -0.3441 472HEX C5 1631 4.928 2.542 0.524 0.1705 -0.5103 0.2661 472HEX C6 1632 4.903 2.538 0.675 -0.0966 -0.4849 0.2230 473HEX C1 1633 5.200 2.311 1.665 0.1421 -0.8397 -0.6020 473HEX C2 1634 5.296 2.192 1.684 0.2758 -0.6841 -0.2884 473HEX C3 1635 5.269 2.145 1.827 0.6160 0.0486 0.0237 473HEX C4 1636 5.363 2.036 1.880 -0.3310 -0.4521 0.7149 473HEX C5 1637 5.496 2.103 1.915 -0.4015 0.2795 -0.3490 473HEX C6 1638 5.607 2.016 1.975 -0.2475 0.4689 -0.3560 474HEX C1 1639 2.840 1.769 0.084 -0.4234 0.2767 -0.1996 474HEX C2 1640 2.852 1.922 0.085 -0.4504 0.2782 0.4212 474HEX C3 1641 2.968 1.970 3.014 0.0744 -0.1878 0.8573 474HEX C4 1642 2.967 2.122 3.002 0.1881 -0.2585 -0.1765 474HEX C5 1643 3.104 2.157 2.943 0.2487 -0.2221 -0.0165 474HEX C6 1644 3.142 2.300 2.982 0.3090 -0.2394 -0.0122 475HEX C1 1645 2.929 2.680 0.053 -1.2966 0.4229 -0.1096 475HEX C2 1646 2.910 2.625 2.927 0.1751 -0.4034 -0.0029 475HEX C3 1647 2.762 2.627 2.889 0.1394 -0.4488 0.1343 475HEX C4 1648 2.740 2.567 2.750 -0.1795 -0.4785 0.1954 475HEX C5 1649 2.732 2.416 2.771 -0.3993 -0.4488 0.3286 475HEX C6 1650 2.708 2.352 2.634 -0.1267 -0.0697 0.1013 476HEX C1 1651 4.675 2.119 1.844 -0.3294 0.0724 -0.1247 476HEX C2 1652 4.644 2.237 1.936 -0.0556 -0.1983 0.3183 476HEX C3 1653 4.770 2.292 2.003 -0.0560 0.2605 -0.0555 476HEX C4 1654 4.748 2.412 2.096 -0.3818 -0.2460 0.5226 476HEX C5 1655 4.694 2.373 2.234 -0.1962 0.2277 0.7299 476HEX C6 1656 4.776 2.277 2.320 0.5237 0.9143 0.8230 477HEX C1 1657 4.632 1.995 0.419 0.1218 -0.1501 0.4816 477HEX C2 1658 4.583 2.134 0.378 -0.0840 -0.2957 0.2291 477HEX C3 1659 4.650 2.172 0.246 0.4127 -0.2727 0.4883 477HEX C4 1660 4.589 2.304 0.198 1.0173 -0.0617 0.2934 477HEX C5 1661 4.655 2.347 0.067 0.1167 0.2865 -0.0522 477HEX C6 1662 4.602 2.463 2.998 -0.2406 0.2176 0.0761 478HEX C1 1663 1.007 2.248 0.784 -0.2154 0.1707 -0.2642 478HEX C2 1664 0.933 2.120 0.822 -0.1038 0.1075 -0.2591 478HEX C3 1665 0.964 2.047 0.953 -0.5039 -0.1624 -0.3123 478HEX C4 1666 0.881 2.123 1.057 -0.2666 0.3292 -0.4784 478HEX C5 1667 0.852 2.017 1.164 1.0852 0.6544 0.2442 478HEX C6 1668 0.787 2.066 1.293 -0.1038 0.4583 -0.2644 479HEX C1 1669 3.736 0.959 1.140 0.1510 -0.4816 0.0811 479HEX C2 1670 3.658 0.997 1.266 0.8129 -0.1789 0.4086 479HEX C3 1671 3.509 0.960 1.261 0.8134 -0.1052 -0.2404 479HEX C4 1672 3.492 0.808 1.258 -0.0360 -0.0068 -0.4606 479HEX C5 1673 3.342 0.780 1.271 -0.0418 0.0268 -0.4577 479HEX C6 1674 3.241 0.833 1.169 -0.3653 0.1166 -0.0935 480HEX C1 1675 0.737 2.666 1.891 -0.0756 -0.0668 -0.2435 480HEX C2 1676 0.787 2.753 1.776 -0.2349 -0.1893 -0.4047 480HEX C3 1677 0.704 2.738 1.648 -0.2756 0.1075 -0.4146 480HEX C4 1678 0.752 2.842 1.547 -0.1804 0.6234 0.1618 480HEX C5 1679 0.636 2.857 1.448 0.0706 -0.0282 -0.2328 480HEX C6 1680 0.659 2.962 1.339 0.3756 0.1867 0.0353 481HEX C1 1681 0.031 2.828 2.623 -0.0797 -0.1037 -0.5717 481HEX C2 1682 5.909 2.817 2.612 -0.0886 -0.1606 -0.4006 481HEX C3 1683 5.847 2.868 2.481 -0.2544 0.4684 -0.0801 481HEX C4 1684 5.702 2.821 2.467 -0.0145 -0.0779 -0.7483 481HEX C5 1685 5.695 2.668 2.467 0.4149 -0.0994 -0.1077 481HEX C6 1686 5.577 2.628 2.379 0.0973 -0.4393 0.4735 482HEX C1 1687 5.452 2.394 2.605 0.2294 -0.3542 -0.4047 482HEX C2 1688 5.392 2.366 2.742 -0.1569 -0.1936 -0.5409 482HEX C3 1689 5.314 2.235 2.760 -0.0186 -0.1944 0.0738 482HEX C4 1690 5.402 2.114 2.732 -0.1828 -0.2892 -0.0303 482HEX C5 1691 5.333 1.985 2.777 -0.2196 -0.1969 0.1761 482HEX C6 1692 5.417 1.860 2.748 -0.5262 -0.2880 -0.3168 483HEX C1 1693 3.096 2.643 2.553 -0.8141 0.1404 0.7874 483HEX C2 1694 3.072 2.492 2.566 0.0005 -0.0479 0.2073 483HEX C3 1695 3.172 2.421 2.474 -0.0460 0.1659 -0.0117 483HEX C4 1696 3.125 2.289 2.414 0.3136 0.0368 -0.0138 483HEX C5 1697 3.033 2.324 2.297 -0.1255 -0.3687 0.2069 483HEX C6 1698 2.997 2.213 2.197 0.1222 0.0473 -0.3447 484HEX C1 1699 3.484 2.552 2.740 -0.6825 -0.0330 0.1948 484HEX C2 1700 3.561 2.544 2.872 -0.4499 0.0441 0.0643 484HEX C3 1701 3.519 2.659 2.963 0.1177 0.0532 0.3215 484HEX C4 1702 3.558 2.796 2.908 -0.0658 0.0596 0.2077 484HEX C5 1703 3.518 2.899 3.014 -0.2811 0.1518 0.0390 484HEX C6 1704 3.571 0.024 2.984 0.1040 0.1177 0.5477 485HEX C1 1705 1.162 2.577 0.718 -0.0944 -0.0429 0.3848 485HEX C2 1706 1.149 2.572 0.566 0.3323 -0.0527 0.3470 485HEX C3 1707 1.035 2.653 0.505 0.2946 -0.2293 0.1835 485HEX C4 1708 1.040 2.647 0.352 0.5398 -0.1087 0.1879 485HEX C5 1709 0.914 2.713 0.298 0.2132 -0.6793 0.2503 485HEX C6 1710 0.900 2.705 0.145 -0.4456 -0.5103 0.2967 486HEX C1 1711 4.383 0.167 0.784 -0.8540 -0.4119 -0.3585 486HEX C2 1712 4.465 0.258 0.691 -0.1531 -0.3330 0.3307 486HEX C3 1713 4.372 0.340 0.602 0.3208 0.7996 0.8708 486HEX C4 1714 4.458 0.417 0.501 -0.4813 0.1671 -0.3070 486HEX C5 1715 4.382 0.524 0.423 -0.5528 -0.1769 -0.7211 486HEX C6 1716 4.349 0.635 0.524 -0.2404 -0.4694 -0.2918 487HEX C1 1717 4.160 0.709 1.851 0.2882 -0.5587 0.5464 487HEX C2 1718 4.299 0.775 1.851 -0.1262 0.3413 -0.1358 487HEX C3 1719 4.393 0.690 1.936 -0.2835 0.2794 -0.0226 487HEX C4 1720 4.539 0.728 1.910 -0.0690 0.0325 0.7975 487HEX C5 1721 4.593 0.837 2.002 -0.0719 0.3037 0.4782 487HEX C6 1722 4.744 0.854 1.981 -0.1037 0.1471 0.1193 488HEX C1 1723 4.070 2.170 0.495 0.6404 0.0042 0.1579 488HEX C2 1724 4.011 2.071 0.595 -0.0218 0.2644 0.0329 488HEX C3 1725 3.875 2.026 0.542 -0.1438 0.3634 0.2591 488HEX C4 1726 3.828 1.892 0.600 -0.2009 0.3510 0.1847 488HEX C5 1727 3.685 1.865 0.552 -0.2398 0.2726 0.3405 488HEX C6 1728 3.677 1.725 0.491 -0.7873 0.4628 -0.0296 489HEX C1 1729 3.310 2.278 1.591 0.9207 -0.6022 -0.3501 489HEX C2 1730 3.362 2.321 1.728 -0.4184 -0.2500 0.0580 489HEX C3 1731 3.373 2.194 1.813 0.1288 -0.0262 0.3223 489HEX C4 1732 3.422 2.226 1.955 0.1025 0.0816 0.3071 489HEX C5 1733 3.358 2.123 2.048 -0.0255 -0.1800 -0.0663 489HEX C6 1734 3.427 2.139 2.184 -0.1817 -0.2353 0.0194 490HEX C1 1735 4.174 2.177 1.057 0.1372 0.1850 0.0260 490HEX C2 1736 4.227 2.034 1.046 -0.1999 0.0824 -0.3049 490HEX C3 1737 4.347 2.016 1.140 -0.2572 0.5860 -0.1304 490HEX C4 1738 4.306 2.023 1.287 0.0369 0.1594 -0.0245 490HEX C5 1739 4.421 1.997 1.384 -0.0640 -0.5150 -0.0809 490HEX C6 1740 4.355 2.019 1.521 0.0319 -0.6130 -0.0192 491HEX C1 1741 1.158 2.040 2.012 0.5767 -0.1062 -0.5406 491HEX C2 1742 1.266 1.931 2.022 0.5557 -0.0829 -0.0812 491HEX C3 1743 1.264 1.839 1.900 0.2115 0.3799 -0.4286 491HEX C4 1744 1.361 1.725 1.931 0.5468 0.8130 0.1550 491HEX C5 1745 1.328 1.596 1.855 0.6388 0.7863 0.1599 491HEX C6 1746 1.446 1.500 1.868 -0.1359 -0.1205 0.5681 492HEX C1 1747 0.038 2.815 1.975 -0.3708 0.5100 0.3508 492HEX C2 1748 6.002 2.746 2.094 -0.2033 0.1690 0.2462 492HEX C3 1749 5.969 2.605 2.043 0.1430 0.1309 0.1231 492HEX C4 1750 5.857 2.536 2.121 0.0484 0.3692 0.2015 492HEX C5 1751 5.836 2.394 2.067 -0.6618 0.2906 0.6731 492HEX C6 1752 5.761 2.391 1.934 -0.1557 -0.4011 0.3939 493HEX C1 1753 5.333 2.142 2.302 -0.0922 0.1391 -0.1783 493HEX C2 1754 5.250 2.016 2.279 0.0902 -0.0776 0.3185 493HEX C3 1755 5.109 2.054 2.234 0.4238 -0.1149 -0.7880 493HEX C4 1756 5.023 1.929 2.218 0.3486 -0.1226 -0.3173 493HEX C5 1757 5.072 1.837 2.106 0.2342 -0.2450 -0.2674 493HEX C6 1758 4.964 1.734 2.073 -0.2949 0.1531 0.2083 494HEX C1 1759 3.152 0.411 2.148 -0.3976 -0.7089 0.8719 494HEX C2 1760 3.259 0.320 2.089 0.0656 0.2280 0.2408 494HEX C3 1761 3.239 0.304 1.938 -0.0839 0.2952 0.2537 494HEX C4 1762 3.347 0.239 1.851 -0.0284 0.2392 0.3642 494HEX C5 1763 3.305 0.092 1.839 0.1553 0.2425 -0.3414 494HEX C6 1764 3.394 0.001 1.755 -0.3413 -0.4821 -0.0910 495HEX C1 1765 0.175 0.969 2.141 0.3347 0.2705 0.1168 495HEX C2 1766 0.283 0.899 2.223 -0.2089 -0.2794 0.3735 495HEX C3 1767 0.405 0.987 2.254 -0.4547 0.1282 0.1957 495HEX C4 1768 0.521 0.908 2.315 -0.2586 0.5527 0.3696 495HEX C5 1769 0.626 1.009 2.363 0.1393 0.2805 0.0755 495HEX C6 1770 0.712 1.072 2.253 0.5192 -0.4038 -0.0273 496HEX C1 1771 3.218 1.121 0.982 -0.0093 0.3831 -0.8998 496HEX C2 1772 3.356 1.117 0.915 -0.0167 -0.4240 -0.8727 496HEX C3 1773 3.396 1.231 0.822 -0.0123 0.4257 0.1567 496HEX C4 1774 3.396 1.374 0.878 0.3126 0.2526 0.6022 496HEX C5 1775 3.445 1.480 0.780 -0.1991 0.1309 0.2064 496HEX C6 1776 3.456 1.612 0.858 0.4729 0.4020 -0.3305 497HEX C1 1777 5.455 0.742 0.747 -0.4891 0.4980 0.4350 497HEX C2 1778 5.387 0.643 0.842 -0.6426 -0.3183 -0.5069 497HEX C3 1779 5.271 0.700 0.924 -0.0718 0.3183 -0.1317 497HEX C4 1780 5.322 0.796 1.033 -0.7598 0.6494 -0.0964 497HEX C5 1781 5.220 0.799 1.147 -0.7213 -0.1828 -0.0278 497HEX C6 1782 5.204 0.670 1.227 -0.1564 -0.2528 -0.0179 498HEX C1 1783 5.200 2.851 1.036 -0.3204 0.2334 -0.5241 498HEX C2 1784 5.327 2.770 1.012 -0.4424 0.0799 -0.6498 498HEX C3 1785 5.292 2.645 0.931 -0.5489 -0.3252 0.0176 498HEX C4 1786 5.407 2.544 0.933 -0.3975 -0.1463 0.5631 498HEX C5 1787 5.388 2.457 0.809 -0.0740 -0.1614 0.5225 498HEX C6 1788 5.508 2.367 0.781 -0.5897 -0.5187 -0.6265 499HEX C1 1789 1.050 2.762 1.178 0.0854 -0.2142 0.0860 499HEX C2 1790 1.059 2.910 1.220 0.3173 -0.2491 0.1632 499HEX C3 1791 1.112 2.930 1.362 -0.1955 0.2488 0.2871 499HEX C4 1792 1.056 0.051 1.404 0.0559 0.4454 -0.0111 499HEX C5 1793 1.103 0.180 1.337 -0.4836 0.2932 -0.6964 499HEX C6 1794 1.042 0.308 1.396 -0.4938 -0.1692 0.3238 500HEX C1 1795 2.992 0.692 2.381 0.1730 0.2031 -0.0998 500HEX C2 1796 2.876 0.730 2.289 -0.3008 -0.1939 0.3241 500HEX C3 1797 2.909 0.854 2.205 0.5653 -0.4622 0.2515 500HEX C4 1798 2.868 0.973 2.292 -0.1294 0.0027 -0.6931 500HEX C5 1799 2.898 1.103 2.217 -0.9617 0.1635 -0.7575 500HEX C6 1800 2.880 1.220 2.314 0.5547 -0.3688 0.1986 501HEX C1 1801 3.544 1.477 1.385 0.0963 -0.3156 0.0122 501HEX C2 1802 3.525 1.385 1.505 -0.5060 -0.3701 -0.1217 501HEX C3 1803 3.375 1.389 1.537 -0.3652 -0.1726 0.5291 501HEX C4 1804 3.284 1.340 1.424 0.2541 0.0923 -0.0888 501HEX C5 1805 3.139 1.383 1.445 0.3318 0.3161 -0.0006 501HEX C6 1806 3.055 1.346 1.322 -0.0897 0.7083 0.1652 502HEX C1 1807 5.460 2.570 1.575 0.4207 -0.3514 0.1767 502HEX C2 1808 5.522 2.450 1.503 0.3494 -0.3646 0.1372 502HEX C3 1809 5.642 2.495 1.418 -0.1181 0.3923 -0.1358 502HEX C4 1810 5.715 2.382 1.346 0.0819 0.3448 0.1402 502HEX C5 1811 5.655 2.314 1.223 0.0958 -0.4281 0.5534 502HEX C6 1812 5.748 2.225 1.140 0.2830 0.6076 -0.3804 503HEX C1 1813 2.778 2.666 1.268 0.1865 -0.0670 -0.1793 503HEX C2 1814 2.853 2.613 1.146 0.1174 0.0903 -0.2908 503HEX C3 1815 2.925 2.730 1.078 -0.0716 0.3240 -0.0890 503HEX C4 1816 2.835 2.812 0.984 0.0502 0.0532 -0.4434 503HEX C5 1817 2.913 2.925 0.917 0.2962 0.3752 0.3742 503HEX C6 1818 2.953 0.032 1.000 -0.1456 0.6946 0.1216 504HEX C1 1819 5.521 2.712 0.075 -0.6120 0.3102 -0.1510 504HEX C2 1820 5.542 2.715 2.939 0.2917 0.1447 -0.0350 504HEX C3 1821 5.641 2.605 2.901 -0.2705 -0.3293 -0.1430 504HEX C4 1822 5.783 2.632 2.950 -0.4536 -0.1810 0.3059 504HEX C5 1823 5.890 2.556 2.873 0.0070 0.0397 0.7178 504HEX C6 1824 6.031 2.589 2.924 0.2073 -0.5024 0.5314 505HEX C1 1825 5.381 0.277 0.599 -0.1780 -0.2381 -0.2823 505HEX C2 1826 5.323 0.338 0.471 -0.0347 0.3626 -0.0643 505HEX C3 1827 5.402 0.457 0.416 -0.0427 0.5606 0.3502 505HEX C4 1828 5.384 0.466 0.265 0.0461 0.0754 0.3070 505HEX C5 1829 5.485 0.562 0.200 -0.5358 0.1352 -0.5257 505HEX C6 1830 5.626 0.504 0.188 -0.6163 -0.1591 -0.0851 506HEX C1 1831 3.906 1.310 1.272 -0.1673 0.4333 0.5344 506HEX C2 1832 4.033 1.313 1.359 0.1099 -0.1394 0.1581 506HEX C3 1833 4.140 1.222 1.297 0.5007 0.4577 -0.0544 506HEX C4 1834 4.110 1.072 1.300 -0.2182 0.5971 0.0505 506HEX C5 1835 4.086 0.999 1.432 -0.7240 0.2288 -0.2422 506HEX C6 1836 4.212 1.013 1.518 -0.5989 -0.4089 -0.3143 507HEX C1 1837 5.729 0.904 2.812 0.3002 -0.9781 0.0511 507HEX C2 1838 5.703 0.882 2.961 -0.3586 -0.3117 0.0390 507HEX C3 1839 5.573 0.959 2.989 -0.0079 0.3034 -0.0209 507HEX C4 1840 5.586 1.111 2.999 0.0078 0.3034 -0.0384 507HEX C5 1841 5.461 1.175 0.044 0.1116 -0.3662 0.9118 507HEX C6 1842 5.482 1.326 0.054 -0.1924 -0.2671 0.1348 508HEX C1 1843 4.211 2.198 2.997 0.1603 -0.0663 0.4507 508HEX C2 1844 4.221 2.061 2.931 0.4589 0.1765 -0.0175 508HEX C3 1845 4.359 2.042 2.869 0.2201 0.3362 -0.6001 508HEX C4 1846 4.437 1.967 2.976 -0.5301 0.2209 -0.1264 508HEX C5 1847 4.413 1.816 2.975 0.2845 0.0844 -0.1258 508HEX C6 1848 4.482 1.729 0.065 0.4769 0.0245 -0.3013 509HEX C1 1849 0.091 0.190 0.722 -0.1936 -0.4236 0.0520 509HEX C2 1850 5.974 0.176 0.760 -0.1345 -0.4847 0.2627 509HEX C3 1851 5.884 0.279 0.691 -0.2710 -0.7469 0.0427 509HEX C4 1852 5.880 0.273 0.539 -0.0290 0.3445 -0.0165 509HEX C5 1853 5.808 0.147 0.490 0.0396 0.1799 0.3071 509HEX C6 1854 5.746 0.145 0.350 0.1976 -0.0532 0.2392 510HEX C1 1855 3.409 2.487 0.271 -0.0553 0.0475 0.2568 510HEX C2 1856 3.307 2.406 0.351 -0.0425 -0.0086 0.2166 510HEX C3 1857 3.250 2.500 0.457 0.0738 0.0147 0.2588 510HEX C4 1858 3.339 2.502 0.582 0.2290 -0.1173 0.1495 510HEX C5 1859 3.275 2.601 0.679 0.2422 0.0427 -0.0035 510HEX C6 1860 3.350 2.611 0.812 0.5885 0.4194 -0.2232 511HEX C1 1861 0.124 2.943 0.500 -0.0440 -0.6131 0.0751 511HEX C2 1862 0.250 2.868 0.456 0.0551 -0.7961 0.6653 511HEX C3 1863 0.262 2.871 0.304 0.3800 -0.3085 0.6999 511HEX C4 1864 0.377 2.789 0.244 0.3643 0.2238 -0.0858 511HEX C5 1865 0.406 2.833 0.101 0.1156 0.5947 -0.0250 511HEX C6 1866 0.496 2.735 0.025 -0.1088 0.2244 0.1831 512HEX C1 1867 0.979 1.183 2.493 0.2400 0.0206 0.0198 512HEX C2 1868 1.032 1.081 2.594 0.1133 -0.1021 -0.0367 512HEX C3 1869 1.108 0.967 2.526 0.3634 0.0167 0.0408 512HEX C4 1870 1.153 0.862 2.628 0.1785 0.4539 0.5765 512HEX C5 1871 1.145 0.738 2.538 -0.2797 0.6268 0.3737 512HEX C6 1872 1.268 0.736 2.446 0.0264 0.2984 0.7876 513HEX C1 1873 3.333 0.439 0.288 -0.1550 -0.1875 0.1807 513HEX C2 1874 3.305 0.475 0.434 0.8019 -0.0989 0.3516 513HEX C3 1875 3.219 0.369 0.504 0.0101 0.3678 0.1010 513HEX C4 1876 3.298 0.252 0.562 0.0600 0.3159 -0.0705 513HEX C5 1877 3.322 0.238 0.713 -0.1074 -0.0425 -0.0762 513HEX C6 1878 3.181 0.240 0.772 -0.2355 0.2534 -0.3857 514HEX C1 1879 4.307 1.365 2.256 -0.3717 -0.7754 0.2161 514HEX C2 1880 4.177 1.419 2.316 -0.3781 -0.6516 0.0929 514HEX C3 1881 4.204 1.491 2.449 0.0437 0.1498 -0.4153 514HEX C4 1882 4.076 1.536 2.520 0.0492 -0.0924 -0.2491 514HEX C5 1883 4.123 1.615 2.642 0.2337 0.6538 -0.7924 514HEX C6 1884 4.002 1.651 2.730 0.7092 0.4203 -0.0308 515HEX C1 1885 4.400 0.644 2.335 0.6160 0.4047 -0.4701 515HEX C2 1886 4.480 0.662 2.464 -0.0327 -0.0638 0.0025 515HEX C3 1887 4.526 0.808 2.466 0.0872 -0.0973 -0.2728 515HEX C4 1888 4.571 0.864 2.601 -0.3333 -0.3324 -0.0308 515HEX C5 1889 4.565 1.016 2.618 0.2437 -0.3563 0.3853 515HEX C6 1890 4.644 1.098 2.516 0.0749 -0.1035 0.4565 516HEX C1 1891 3.274 1.679 2.219 0.0807 -0.2233 -0.3262 516HEX C2 1892 3.212 1.599 2.334 -0.0607 0.2612 -0.0613 516HEX C3 1893 3.304 1.619 2.455 0.0717 -0.3092 -0.0634 516HEX C4 1894 3.288 1.760 2.513 0.1808 -0.3019 -0.0505 516HEX C5 1895 3.348 1.797 2.648 0.0841 -0.0211 -0.0843 516HEX C6 1896 3.501 1.797 2.661 0.0894 -0.0599 -0.1521 517HEX C1 1897 3.781 1.818 2.201 0.0220 0.0455 -0.0856 517HEX C2 1898 3.777 1.712 2.311 0.0317 0.1896 0.0525 517HEX C3 1899 3.715 1.584 2.257 0.0648 0.1105 0.2013 517HEX C4 1900 3.685 1.480 2.366 -0.4554 -0.2040 -0.2340 517HEX C5 1901 3.607 1.359 2.315 -1.1630 0.0674 0.1991 517HEX C6 1902 3.691 1.267 2.227 -0.5055 0.1373 0.7478 518HEX C1 1903 4.749 0.046 0.090 0.2482 -0.0572 -0.4403 518HEX C2 1904 4.857 0.136 0.151 0.3779 -0.0879 -0.6255 518HEX C3 1905 4.992 0.063 0.153 0.1843 -0.4368 0.1675 518HEX C4 1906 5.103 0.164 0.178 -0.0607 -0.0673 -0.2193 518HEX C5 1907 5.240 0.099 0.160 0.0480 0.0328 0.2127 518HEX C6 1908 5.262 2.993 0.251 0.5719 -0.0134 0.0323 519HEX C1 1909 4.355 1.756 0.442 -0.8088 -0.1354 -0.5621 519HEX C2 1910 4.367 1.611 0.490 -0.0022 0.2400 0.4067 519HEX C3 1911 4.253 1.518 0.449 0.1442 0.4522 -0.5015 519HEX C4 1912 4.118 1.577 0.487 0.3689 0.6466 0.0093 519HEX C5 1913 3.994 1.496 0.446 0.5362 0.3325 0.1259 519HEX C6 1914 3.968 1.372 0.532 0.1832 0.1848 -0.1929 520HEX C1 1915 3.866 2.316 0.835 0.1027 -0.1411 -0.8174 520HEX C2 1916 3.737 2.393 0.803 0.0186 -0.2128 -0.6497 520HEX C3 1917 3.767 2.492 0.691 0.0869 0.3324 -0.1534 520HEX C4 1918 3.760 2.417 0.558 0.5761 0.0098 -0.0018 520HEX C5 1919 3.779 2.527 0.453 0.0135 0.0617 -0.0510 520HEX C6 1920 3.825 2.456 0.326 -0.1600 -0.4855 0.1875 521HEX C1 1921 5.992 2.405 0.370 0.0685 -0.0844 0.2540 521HEX C2 1922 0.081 2.326 0.422 0.1959 0.0628 0.1852 521HEX C3 1923 0.176 2.301 0.305 0.0074 -0.2234 0.0934 521HEX C4 1924 0.317 2.335 0.355 -0.0955 0.2875 0.0417 521HEX C5 1925 0.412 2.330 0.236 0.4134 0.0742 0.4536 521HEX C6 1926 0.536 2.419 0.236 0.4755 -0.0082 -0.0020 522HEX C1 1927 3.785 0.325 2.971 -0.0374 0.8714 -0.5587 522HEX C2 1928 3.841 0.416 0.066 0.1068 0.0991 0.0177 522HEX C3 1929 3.722 0.480 0.138 -0.1795 -0.3310 -0.0707 522HEX C4 1930 3.781 0.577 0.241 -0.2900 -0.1812 -0.1499 522HEX C5 1931 3.686 0.674 0.312 0.6853 0.3873 0.3969 522HEX C6 1932 3.742 0.728 0.444 -0.3519 0.5279 0.7868 523HEX C1 1933 3.854 0.660 1.254 0.1053 -0.7368 0.1047 523HEX C2 1934 3.985 0.581 1.254 0.1141 -0.7259 -0.5328 523HEX C3 1935 4.071 0.610 1.131 -0.6465 0.5457 -0.7928 523HEX C4 1936 4.183 0.507 1.116 -0.9879 -0.0703 0.7018 523HEX C5 1937 4.145 0.366 1.069 0.1031 0.0299 -0.5421 523HEX C6 1938 4.061 0.348 0.943 -0.3703 -0.2064 -0.1964 524HEX C1 1939 3.473 2.889 0.470 0.2020 -0.1439 -0.1963 524HEX C2 1940 3.584 2.888 0.576 0.1159 0.4763 -0.0957 524HEX C3 1941 3.556 2.965 0.705 -0.2962 -0.0426 0.1297 524HEX C4 1942 3.652 2.915 0.813 -0.2309 -0.2644 -0.0308 524HEX C5 1943 3.798 2.950 0.780 -0.2912 -0.0056 -0.0242 524HEX C6 1944 3.816 0.086 0.772 -0.5422 0.0646 0.6122 525HEX C1 1945 2.926 2.300 0.582 0.2961 -0.5452 -0.1790 525HEX C2 1946 2.819 2.191 0.566 -0.2109 -0.0609 -0.1272 525HEX C3 1947 2.826 2.085 0.675 0.0186 -0.3812 -0.4504 525HEX C4 1948 2.789 2.155 0.806 0.6513 -0.1606 -0.3896 525HEX C5 1949 2.809 2.064 0.927 0.6557 0.0620 -0.2201 525HEX C6 1950 2.914 2.130 1.016 0.2167 -0.1447 0.4575 526HEX C1 1951 0.272 0.448 2.858 -0.2817 0.0173 -0.0658 526HEX C2 1952 0.189 0.409 2.735 0.0890 -0.3804 -0.1912 526HEX C3 1953 0.254 0.312 2.636 0.0447 -0.2814 -0.3182 526HEX C4 1954 0.203 0.327 2.493 -0.1536 0.0227 -0.2164 526HEX C5 1955 0.237 0.460 2.426 1.0134 -0.2724 -0.2211 526HEX C6 1956 0.196 0.462 2.279 -0.4856 -0.2084 0.1891 527HEX C1 1957 0.026 0.075 1.229 0.6696 0.2484 -0.0319 527HEX C2 1958 0.101 0.078 1.363 0.5189 -0.2635 0.0661 527HEX C3 1959 0.033 0.162 1.472 0.1883 -0.1890 -0.1943 527HEX C4 1960 0.095 0.137 1.610 -0.2008 0.1595 0.0439 527HEX C5 1961 0.077 0.238 1.724 -0.7946 0.2093 -0.0925 527HEX C6 1962 0.114 0.181 1.861 0.0704 -0.4384 -0.5894 528HEX C1 1963 5.927 1.947 2.860 -0.5204 -0.3826 0.1247 528HEX C2 1964 5.801 2.026 2.894 -0.4737 -0.4585 0.4698 528HEX C3 1965 5.822 2.089 0.017 0.1503 -0.3354 0.3202 528HEX C4 1966 5.702 2.180 0.041 -0.0374 -0.4781 -0.0700 528HEX C5 1967 5.692 2.245 0.179 -0.2224 -0.0917 -0.2627 528HEX C6 1968 5.572 2.339 0.177 0.2090 0.4623 -0.6832 529HEX C1 1969 5.827 2.793 0.320 0.0427 -0.5672 0.0570 529HEX C2 1970 5.708 2.730 0.392 -0.1690 -0.2965 -0.0566 529HEX C3 1971 5.616 2.838 0.450 0.0578 -0.2856 0.2863 529HEX C4 1972 5.496 2.769 0.514 -0.6159 -0.0122 -0.6596 529HEX C5 1973 5.408 2.886 0.559 0.1637 0.3264 0.0020 529HEX C6 1974 5.289 2.859 0.651 0.2154 0.1980 0.0310 530HEX C1 1975 3.056 0.543 0.887 0.1427 -0.2177 -0.0037 530HEX C2 1976 3.195 0.599 0.920 0.1473 -0.4501 0.3839 530HEX C3 1977 3.232 0.725 0.841 0.3889 -0.5465 0.3439 530HEX C4 1978 3.274 0.696 0.697 -0.1060 0.0517 0.0764 530HEX C5 1979 3.291 0.832 0.628 -0.2077 0.4189 0.7606 530HEX C6 1980 3.162 0.886 0.566 0.0515 0.4897 0.2746 531HEX C1 1981 5.177 0.077 1.970 -0.4381 0.3313 0.4909 531HEX C2 1982 5.151 0.210 1.899 0.8158 0.5171 0.3544 531HEX C3 1983 5.013 0.262 1.940 0.5077 0.1052 -0.1433 531HEX C4 1984 4.993 0.412 1.921 -0.5246 0.0329 0.2892 531HEX C5 1985 4.872 0.463 2.000 -0.4883 -0.0555 0.4018 531HEX C6 1986 4.888 0.482 2.151 -0.3807 0.3182 0.3438 532HEX C1 1987 3.124 0.321 1.575 -0.2541 0.3977 -0.4677 532HEX C2 1988 3.030 0.203 1.600 0.5617 -0.1911 -0.1658 532HEX C3 1989 3.071 0.089 1.506 -0.2103 0.0478 -0.7962 532HEX C4 1990 2.988 2.991 1.566 -0.1340 0.3336 -0.1501 532HEX C5 1991 3.050 2.872 1.493 -0.4028 0.1025 -0.0036 532HEX C6 1992 3.004 2.730 1.526 0.7363 -0.2530 0.1149 533HEX C1 1993 0.543 2.397 2.282 0.5824 0.0208 0.2849 533HEX C2 1994 0.460 2.486 2.190 0.2568 -0.3345 0.2317 533HEX C3 1995 0.476 2.634 2.226 -0.4054 -0.2640 0.2463 533HEX C4 1996 0.412 2.729 2.125 -0.0304 -0.2313 0.0355 533HEX C5 1997 0.466 2.872 2.128 0.3658 -0.3751 -0.3109 533HEX C6 1998 0.400 2.961 2.022 -0.3177 -0.5512 -0.0375 534HEX C1 1999 3.269 0.037 2.586 0.0932 -0.0778 0.0622 534HEX C2 2000 3.212 2.990 2.713 -0.2937 -0.2308 -0.1852 534HEX C3 2001 3.081 0.046 2.749 -0.0068 0.0839 0.2513 534HEX C4 2002 2.956 2.985 2.704 0.1660 -0.1272 0.1262 534HEX C5 2003 2.818 0.037 2.709 -0.0885 -0.6560 0.2765 534HEX C6 2004 2.784 0.074 2.853 0.1737 -0.5583 0.3141 535HEX C1 2005 4.703 2.976 1.444 0.4494 -0.6572 0.1935 535HEX C2 2006 4.652 2.996 1.301 0.0242 -0.3976 0.3791 535HEX C3 2007 4.746 2.939 1.195 -0.2851 -0.0189 -0.1014 535HEX C4 2008 4.674 2.937 1.060 -0.2988 -0.7641 -0.0878 535HEX C5 2009 4.738 2.833 0.968 0.3975 -0.0943 -0.3757 535HEX C6 2010 4.641 2.791 0.857 -0.0435 -1.2304 0.4239 536HEX C1 2011 1.317 2.923 0.394 -0.5648 -0.0022 0.0952 536HEX C2 2012 1.277 3.010 0.512 0.3618 -0.0974 0.4861 536HEX C3 2013 1.351 2.970 0.640 0.4420 0.2884 0.5626 536HEX C4 2014 1.321 0.026 0.772 -0.0109 -0.0891 0.6655 536HEX C5 2015 1.408 2.991 0.888 0.3050 -0.1058 0.4242 536HEX C6 2016 1.370 2.848 0.926 -0.3727 -0.0957 -0.1977 537HEX C1 2017 4.017 3.007 2.938 0.0209 -0.4067 0.7409 537HEX C2 2018 4.157 0.024 2.884 -0.4890 0.4259 -0.0910 537HEX C3 2019 4.179 0.042 2.733 0.1912 0.1077 -0.0320 537HEX C4 2020 4.077 0.137 2.670 -0.2822 -0.3327 0.0649 537HEX C5 2021 4.068 0.276 2.734 -0.1046 -0.2447 -0.1001 537HEX C6 2022 3.966 0.357 2.653 0.0331 0.0227 -0.0062 538HEX C1 2023 0.575 0.521 2.213 -0.0433 -0.0115 0.2279 538HEX C2 2024 0.723 0.514 2.172 -0.3234 -0.0740 -0.8035 538HEX C3 2025 0.772 0.369 2.165 -0.5329 -0.1909 0.0042 538HEX C4 2026 0.759 0.290 2.295 -0.1388 0.1325 0.2427 538HEX C5 2027 0.881 0.282 2.387 0.0382 0.3289 0.0240 538HEX C6 2028 0.859 0.177 2.495 0.0512 0.1424 -0.1544 539HEX C1 2029 3.101 1.590 2.927 -0.0911 -0.0668 -0.1737 539HEX C2 2030 3.155 1.517 2.803 0.9205 0.5128 -0.0827 539HEX C3 2031 3.206 1.376 2.832 -0.1496 0.1582 0.1069 539HEX C4 2032 3.099 1.268 2.852 0.0332 -0.1499 -0.5327 539HEX C5 2033 3.155 1.129 2.883 0.1430 0.0496 0.1935 539HEX C6 2034 3.042 1.055 2.955 0.4455 -0.2737 0.3404 540HEX C1 2035 5.642 1.533 0.398 0.5904 -0.0657 0.3039 540HEX C2 2036 5.593 1.391 0.430 -0.1914 0.1648 0.1393 540HEX C3 2037 5.707 1.294 0.400 -0.1892 0.2363 -0.0850 540HEX C4 2038 5.660 1.149 0.415 0.3945 0.0731 0.1885 540HEX C5 2039 5.767 1.051 0.366 0.0505 0.0886 -0.5994 540HEX C6 2040 5.714 0.907 0.367 -0.5455 0.3034 -0.7029 541HEX C1 2041 0.752 0.270 1.555 0.1399 0.0167 -0.6787 541HEX C2 2042 0.625 0.322 1.623 0.8461 0.7014 0.1367 541HEX C3 2043 0.525 0.368 1.516 0.5185 0.2718 0.2566 541HEX C4 2044 0.422 0.455 1.588 0.3426 -0.0891 0.4439 541HEX C5 2045 0.466 0.599 1.610 -0.0419 0.1172 -0.1105 541HEX C6 2046 0.504 0.688 1.491 -0.2519 0.6053 0.1833 542HEX C1 2047 0.132 2.402 2.421 -0.0137 -0.3952 0.3255 542HEX C2 2048 0.020 2.432 2.522 -0.2674 -0.1225 -0.0363 542HEX C3 2049 6.003 2.308 2.599 0.1848 -0.3579 -0.1296 542HEX C4 2050 5.928 2.219 2.500 -0.5338 0.1722 -0.0660 542HEX C5 2051 5.791 2.264 2.449 -0.2391 0.1645 -0.8761 542HEX C6 2052 5.737 2.143 2.371 0.5530 -0.8774 0.1520 543HEX C1 2053 4.953 0.622 0.686 0.2867 0.4001 0.2854 543HEX C2 2054 5.036 0.689 0.576 0.5841 0.1107 0.3342 543HEX C3 2055 5.022 0.619 0.440 0.5976 0.1679 0.3036 543HEX C4 2056 4.878 0.617 0.391 0.5784 0.3554 0.3500 543HEX C5 2057 4.872 0.555 0.252 0.1633 0.2872 0.3965 543HEX C6 2058 4.734 0.568 0.187 0.5818 -0.2784 -0.6258 544HEX C1 2059 0.856 2.716 2.259 0.7759 0.0461 0.4799 544HEX C2 2060 0.940 2.602 2.202 0.5117 -0.0677 0.3140 544HEX C3 2061 0.943 2.499 2.316 -0.1012 0.0422 0.4316 544HEX C4 2062 1.043 2.386 2.290 -0.0304 0.1484 0.2335 544HEX C5 2063 1.022 2.275 2.393 0.0682 -0.2076 -0.1271 544HEX C6 2064 1.135 2.172 2.392 0.4193 0.1687 0.3338 545HEX C1 2065 0.054 0.685 1.477 -0.1616 -0.2720 0.3953 545HEX C2 2066 0.037 0.826 1.533 -0.4155 -0.2199 0.1842 545HEX C3 2067 5.966 0.833 1.647 -0.1104 0.4998 0.4167 545HEX C4 2068 6.009 0.753 1.770 0.0239 0.3337 0.2611 545HEX C5 2069 0.118 0.788 1.822 -0.0123 0.1678 0.4705 545HEX C6 2070 0.194 0.657 1.848 0.1692 0.0904 -0.4102 546HEX C1 2071 5.557 1.498 1.348 0.0327 -0.0361 -0.0641 546HEX C2 2072 5.508 1.378 1.266 0.1470 -0.0939 -0.0478 546HEX C3 2073 5.529 1.387 1.115 -0.2087 -0.4283 -0.1199 546HEX C4 2074 5.482 1.257 1.050 0.3621 -0.6113 -0.1736 546HEX C5 2075 5.465 1.278 0.900 0.4675 -0.0117 -0.1040 546HEX C6 2076 5.498 1.163 0.805 -0.2498 0.0422 -0.4285 547HEX C1 2077 5.656 0.095 3.012 -0.1292 -0.1961 -0.6053 547HEX C2 2078 5.783 0.013 2.992 0.2961 0.1616 0.5818 547HEX C3 2079 5.902 0.082 0.044 0.3523 0.3794 0.2576 547HEX C4 2080 0.004 0.016 0.005 0.1231 -0.1331 0.3495 547HEX C5 2081 0.069 0.089 2.903 -0.4817 0.0213 0.1087 547HEX C6 2082 0.214 0.051 2.877 -0.5381 0.0687 -0.2801 548HEX C1 2083 4.552 0.269 2.261 -0.3727 -0.2123 -0.1954 548HEX C2 2084 4.497 0.316 2.126 0.4947 0.2490 -0.3986 548HEX C3 2085 4.350 0.273 2.122 0.3928 0.5513 0.0076 548HEX C4 2086 4.269 0.333 2.007 -0.2608 -0.0171 0.1647 548HEX C5 2087 4.126 0.279 2.010 -0.1638 -0.2986 -0.1516 548HEX C6 2088 4.042 0.332 2.127 -0.4708 0.5937 -0.7587 549HEX C1 2089 5.012 0.095 0.564 0.2270 -0.2143 -0.4403 549HEX C2 2090 4.874 0.149 0.602 0.5102 0.0540 0.2271 549HEX C3 2091 4.876 0.244 0.722 0.4377 0.1303 0.1687 549HEX C4 2092 4.925 0.186 0.855 0.1083 0.3253 0.3762 549HEX C5 2093 4.921 0.290 0.967 -0.0794 0.3102 0.3845 549HEX C6 2094 4.794 0.286 1.053 -0.4387 0.7582 -0.1148 550HEX C1 2095 4.273 2.968 1.825 0.3657 -0.3065 -0.2897 550HEX C2 2096 4.154 2.877 1.855 0.0137 0.3151 0.2293 550HEX C3 2097 4.025 2.950 1.893 0.0074 0.3655 0.1132 550HEX C4 2098 3.929 2.854 1.963 -0.0766 0.0044 -0.4905 550HEX C5 2099 3.796 2.923 1.993 0.1742 0.1393 0.3352 550HEX C6 2100 3.788 0.027 2.089 0.1213 0.3011 0.1308 551HEX C1 2101 4.960 0.256 2.764 -0.1782 0.5624 0.9558 551HEX C2 2102 5.111 0.261 2.789 0.1450 -0.1458 -0.7554 551HEX C3 2103 5.151 0.408 2.799 0.2368 -0.2064 -0.2327 551HEX C4 2104 5.295 0.424 2.748 0.1180 0.0435 -0.4926 551HEX C5 2105 5.326 0.573 2.733 0.6088 0.0176 0.2171 551HEX C6 2106 5.457 0.611 2.664 0.5067 0.0434 0.0374 552HEX C1 2107 0.529 3.000 2.563 0.1682 0.5726 -0.4667 552HEX C2 2108 0.639 2.915 2.626 -0.3020 0.4060 0.1428 552HEX C3 2109 0.637 2.767 2.585 0.0730 0.5059 -0.2458 552HEX C4 2110 0.504 2.698 2.614 0.5518 -0.3000 0.0742 552HEX C5 2111 0.506 2.546 2.598 -0.2636 -0.3139 0.0381 552HEX C6 2112 0.601 2.452 2.672 0.3469 0.0281 -0.3019 553HEX C1 2113 4.248 2.472 0.311 0.3301 0.2074 0.0052 553HEX C2 2114 4.151 2.529 0.207 0.1678 -0.1687 -0.0519 553HEX C3 2115 4.214 2.534 0.067 0.8584 0.0955 0.2628 553HEX C4 2116 4.129 2.620 2.988 0.1229 -0.0431 0.7872 553HEX C5 2117 4.188 2.595 2.849 0.3964 0.6583 0.7723 553HEX C6 2118 4.328 2.657 2.843 0.4574 0.4445 -0.1401 554HEX C1 2119 5.308 0.704 2.180 0.2572 -0.1433 0.1782 554HEX C2 2120 5.359 0.562 2.210 0.0513 -0.1583 0.4605 554HEX C3 2121 5.282 0.506 2.329 -0.3585 -0.1333 0.2099 554HEX C4 2122 5.306 0.354 2.329 -0.0707 -0.0885 -0.1466 554HEX C5 2123 5.442 0.297 2.368 -0.0735 -0.3601 -0.5290 554HEX C6 2124 5.463 0.150 2.330 0.3015 -0.5402 0.3364 555HEX C1 2125 0.245 2.321 2.914 0.0562 -0.3925 -0.4447 555HEX C2 2126 0.313 2.248 2.798 0.7677 -0.4445 -0.0013 555HEX C3 2127 0.236 2.118 2.772 0.0911 -0.0781 0.1641 555HEX C4 2128 0.335 2.026 2.702 0.0184 0.2359 -0.3576 555HEX C5 2129 0.271 1.890 2.674 0.2291 0.0553 0.0315 555HEX C6 2130 0.387 1.796 2.640 0.0724 -0.2406 0.3028 556HEX C1 2131 4.621 0.787 0.807 0.3205 -0.1621 -0.0294 556HEX C2 2132 4.536 0.712 0.909 0.5380 -0.4508 -0.0568 556HEX C3 2133 4.493 0.787 1.036 0.8181 -0.5175 0.0765 556HEX C4 2134 4.616 0.826 1.118 0.4940 0.3069 0.1781 556HEX C5 2135 4.583 0.920 1.234 0.5108 0.1558 0.3070 556HEX C6 2136 4.471 0.867 1.324 0.7898 -0.4250 0.3157 557HEX C1 2137 1.291 0.443 2.167 0.6107 -0.4116 0.0322 557HEX C2 2138 1.213 0.336 2.091 -0.3217 0.1501 0.1878 557HEX C3 2139 1.283 0.258 1.980 -0.0431 0.1308 0.3778 557HEX C4 2140 1.198 0.136 1.946 -0.1183 0.3484 -0.2286 557HEX C5 2141 1.065 0.177 1.883 -0.2636 0.0423 -0.1256 557HEX C6 2142 0.988 0.058 1.825 0.0160 0.0110 -0.4345 558HEX C1 2143 5.228 1.293 1.773 0.2006 -0.0906 0.4676 558HEX C2 2144 5.337 1.398 1.748 0.2210 -0.1113 0.4711 558HEX C3 2145 5.476 1.334 1.737 0.0573 -0.2978 -0.6011 558HEX C4 2146 5.591 1.434 1.728 -0.0272 -0.1977 -0.5700 558HEX C5 2147 5.717 1.350 1.701 0.2145 0.3054 -1.0317 558HEX C6 2148 5.842 1.435 1.679 0.5738 0.0154 -0.1775 559HEX C1 2149 0.260 1.444 2.949 0.0425 -0.2417 0.4035 559HEX C2 2150 0.288 1.350 2.832 -0.2907 0.1603 -0.0023 559HEX C3 2151 0.327 1.432 2.709 0.3138 -0.0422 0.0538 559HEX C4 2152 0.346 1.350 2.581 0.2965 0.1534 -0.0744 559HEX C5 2153 0.391 1.450 2.474 -0.0874 0.0975 -0.2891 559HEX C6 2154 0.447 1.379 2.350 -0.0253 -0.7658 0.2226 560HEX C1 2155 0.368 1.410 0.397 0.5357 0.4823 0.3654 560HEX C2 2156 0.267 1.297 0.419 0.5926 0.2537 -0.5392 560HEX C3 2157 0.307 1.205 0.534 0.2703 0.1974 -0.4709 560HEX C4 2158 0.241 1.068 0.516 -0.3998 0.4839 -0.2166 560HEX C5 2159 0.093 1.057 0.552 -0.2720 -0.1951 0.1100 560HEX C6 2160 0.029 0.926 0.505 -0.6352 0.3797 -1.0306 561HEX C1 2161 0.305 2.728 1.215 0.4851 -0.2000 -0.6122 561HEX C2 2162 0.295 2.586 1.160 0.2952 -0.3272 -0.2426 561HEX C3 2163 0.318 2.481 1.270 -0.1787 -0.0873 0.0902 561HEX C4 2164 0.446 2.490 1.352 0.0584 0.7827 -0.3689 561HEX C5 2165 0.565 2.467 1.258 0.2618 -0.2920 0.1401 561HEX C6 2166 0.686 2.514 1.339 0.7383 -0.3094 -0.5530 562HEX C1 2167 0.892 0.842 0.270 0.1261 -0.0790 -0.6652 562HEX C2 2168 1.016 0.903 0.204 0.3124 0.0353 -0.2099 562HEX C3 2169 0.990 0.970 0.069 0.3581 0.0568 -0.2081 562HEX C4 2170 1.118 1.050 0.043 0.4868 -0.0682 0.0360 562HEX C5 2171 1.102 1.168 2.962 0.0808 0.1393 0.3528 562HEX C6 2172 0.990 1.261 3.008 0.0570 0.5820 -0.5725 563HEX C1 2173 0.488 1.377 1.800 -0.1539 -0.3812 -0.2042 563HEX C2 2174 0.453 1.424 1.941 -0.8412 -0.1240 -0.4558 563HEX C3 2175 0.328 1.364 2.006 -0.5704 0.3823 0.5545 563HEX C4 2176 0.199 1.380 1.927 -0.3271 0.3156 0.1422 563HEX C5 2177 0.083 1.296 1.981 -0.2101 -0.1345 -0.2900 563HEX C6 2178 6.027 1.362 2.089 -0.2292 -0.8672 0.1444 564HEX C1 2179 4.303 2.085 2.230 -0.6556 0.3079 0.1837 564HEX C2 2180 4.323 2.228 2.282 0.8002 0.1379 0.1401 564HEX C3 2181 4.335 2.224 2.435 0.2936 -0.0447 0.1790 564HEX C4 2182 4.356 2.367 2.485 -0.3762 0.0659 0.1487 564HEX C5 2183 4.422 2.374 2.623 -0.2179 -1.2340 0.1504 564HEX C6 2184 4.552 2.295 2.639 0.6882 0.1737 -0.0831 565HEX C1 2185 0.455 1.084 0.870 0.4590 -0.5103 -0.4958 565HEX C2 2186 0.368 1.121 0.991 0.3096 0.1721 -0.8058 565HEX C3 2187 0.273 1.239 0.968 0.3257 0.3587 0.0686 565HEX C4 2188 0.340 1.374 0.944 0.5461 0.2254 -0.0651 565HEX C5 2189 0.261 1.488 1.007 -0.0105 -0.0947 -0.1791 565HEX C6 2190 0.322 1.616 0.949 -0.6059 0.3893 0.2397 566HEX C1 2191 0.735 1.076 1.428 -0.7071 0.2765 0.1083 566HEX C2 2192 0.746 1.119 1.575 -0.1921 0.3087 0.0628 566HEX C3 2193 0.643 1.038 1.654 -0.6382 0.5929 -0.2156 566HEX C4 2194 0.684 1.063 1.800 0.2105 -0.1153 -0.3232 566HEX C5 2195 0.636 0.955 1.897 0.0243 -0.0082 -0.2956 566HEX C6 2196 0.483 0.952 1.900 0.0344 -0.2614 0.0669 567HEX C1 2197 1.055 0.565 0.533 0.2660 -0.1154 -0.0433 567HEX C2 2198 1.139 0.520 0.652 -0.1183 0.3587 0.4128 567HEX C3 2199 1.070 0.539 0.787 0.0296 0.2843 0.5002 567HEX C4 2200 1.158 0.477 0.896 0.2074 0.0541 0.2258 567HEX C5 2201 1.127 0.535 1.034 -0.2617 0.4721 -0.0526 567HEX C6 2202 1.219 0.466 1.134 -0.4532 0.3093 0.0133 568HEX C1 2203 3.541 1.120 2.788 0.6651 0.8568 -0.5382 568HEX C2 2204 3.547 1.107 2.636 -0.1278 -0.1518 -0.4951 568HEX C3 2205 3.692 1.098 2.588 0.0542 -0.0921 0.0446 568HEX C4 2206 3.772 0.980 2.643 0.4320 -0.1986 -0.7302 568HEX C5 2207 3.921 1.008 2.622 0.3839 0.5314 -0.1203 568HEX C6 2208 3.993 0.880 2.664 -0.4404 0.0208 -0.2350 569HEX C1 2209 0.348 1.766 0.139 0.3961 0.5566 -0.1932 569HEX C2 2210 0.233 1.867 0.140 -0.2403 -0.1617 0.2739 569HEX C3 2211 0.103 1.787 0.140 0.0128 -0.5803 -0.1198 569HEX C4 2212 0.061 1.772 0.286 0.0562 -0.7180 -0.1214 569HEX C5 2213 6.021 1.642 0.323 0.2468 -0.6614 0.4493 569HEX C6 2214 6.014 1.616 0.474 0.4513 0.0940 0.5939 570HEX C1 2215 5.724 1.807 2.540 0.0593 -0.3245 0.4365 570HEX C2 2216 5.753 1.781 2.392 0.1160 0.3625 0.3223 570HEX C3 2217 5.821 1.644 2.380 0.0083 0.2847 0.5836 570HEX C4 2218 5.969 1.636 2.416 0.1807 0.3047 -0.1067 570HEX C5 2219 0.012 1.706 2.301 0.2535 -0.1174 -0.3225 570HEX C6 2220 0.163 1.707 2.326 0.1815 -0.7159 0.1725 571HEX C1 2221 1.287 2.163 0.205 0.1964 0.0922 -0.5435 571HEX C2 2222 1.174 2.074 0.152 0.3202 -0.5352 0.2238 571HEX C3 2223 1.161 2.070 3.015 0.4627 0.6871 0.1698 571HEX C4 2224 1.283 2.001 2.953 0.1795 0.2382 0.1089 571HEX C5 2225 1.264 1.947 2.811 -0.2473 -0.1471 0.3110 571HEX C6 2226 1.259 2.059 2.707 0.5439 -0.1723 0.2439 572HEX C1 2227 4.317 2.618 1.580 0.1779 0.1799 0.3938 572HEX C2 2228 4.379 2.481 1.548 0.4312 0.3893 -0.0183 572HEX C3 2229 4.508 2.465 1.629 0.0857 -0.2068 0.4168 572HEX C4 2230 4.614 2.567 1.589 0.0822 -0.4254 -0.1588 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Start time and timestep in ps tinit = 0 dt = 0.002 nsteps = 20 ; For exact run continuation or redoing part of a run init_step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = linear ; number of steps for center of mass motion removal nstcomm = 20 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld-seed = 1993 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 10 emstep = 0.01 ; Max number of iterations in relax-shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 1000 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 20 nstvout = 20 nstfout = 20 ; Output frequency for energies to log file and energy file nstlog = 20 nstcalcenergy = 20 nstenergy = 20 ; Output frequency and precision for .xtc file nstxout-compressed = 0 compressed-x-precision = 1000 ; This selects the subset of atoms for the compressed ; trajectory file. You can select multiple groups. By ; default, all atoms will be written. compressed-x-grps = ; Selection of energy groups energygrps = ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups) cutoff-scheme = verlet ; nblist update frequency nstlist = 10 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-tolerance = 0.005 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 0.9 ; long-range cut-off for switched potentials rlistlong = -1 nstcalclr = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = pme coulomb-modifier = Potential-shift-Verlet rcoulomb-switch = 0 rcoulomb = 0.9 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon-rf = 0 ; Method for doing Van der Waals vdw-type = cut-off vdw-modifier = Force-switch ; cut-off lengths rvdw-switch = 0.8 rvdw = 0.9 ; Apply long range dispersion corrections for Energy and Pressure DispCorr = EnerPres ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Separate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 56 fourier_ny = 28 fourier_nz = 28 ; EWALD/PME/PPPM parameters pme_order = 4 ewald_rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon_surface = 0 optimize_fft = no ; IMPLICIT SOLVENT ALGORITHM implicit-solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb-algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 1 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 1 ; Dielectric coefficient of the implicit solvent gb-epsilon-solvent = 80 ; Salt concentration in M for Generalized Born models gb-saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa-surface-tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling Tcoupl = v-rescale nsttcouple = 10 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc-grps = System ; Time constant (ps) and reference temperature (K) tau_t = 0.5 ref_t = 298 ; pressure coupling pcoupl = No Pcoupltype = isotropic nstpcouple = -1 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 2.0 compressibility = 4.5e-5 ref_p = 1.0 ; Scaling of reference coordinates, No, All or COM refcoord-scaling = No ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = ; Number of time points to use for specifying annealing in each group annealing-npoints = ; List of times at the annealing points for each group annealing-time = ; Temp. at each annealing point, for each group. annealing-temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen-vel = no gen-temp = 300 gen-seed = 173529 ; OPTIONS FOR BONDS constraints = all-bonds ; Type of constraint algorithm constraint-algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = no ; Relative tolerance of shake shake-tol = 1e-04 ; Highest order in the expansion of the constraint coupling matrix lincs-order = 4 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 1 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp-excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype = wall-density = wall-ewald-zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant-force pull = no ; ENFORCED ROTATION ; Enforced rotation: No or Yes rotation = no ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Conservative ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre-fc = 1000 disre-tau = 0 ; Output frequency for pair distances to energy file nstdisreout = 100 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 100 ; Free energy variables free-energy = no couple-moltype = couple-lambda0 = vdw-q couple-lambda1 = vdw-q couple-intramol = no init-lambda = -1 init-lambda-state = 0 delta-lambda = 0 nstdhdl = 100 fep-lambdas = mass-lambdas = coul-lambdas = vdw-lambdas = bonded-lambdas = restraint-lambdas = temperature-lambdas = calc-lambda-neighbors = 1 init-lambda-weights = dhdl-print-energy = no sc-alpha = 0 sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; simulated tempering variables simulated-tempering = no simulated-tempering-scaling = geometric sim-temp-low = 300 sim-temp-high = 300 ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = E-xt = E-y = E-yt = E-z = E-zt = ; Ion/water position swapping for computational electrophysiology setups ; Swap positions along direction: no, X, Y, Z swapcoords = no ; AdResS parameters adress = no ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 regressiontests-2026.2/complex/nbnxn-vdw-force-switch/reference_d.edr000066400000000000000000000031501510733302300257640ustar00rootroot00000000000000&%G96AnglekJ/mol Proper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPres. DCbarPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-System_ R?`bM%@H*J@F\<zA`wd6o贮BKV}@pagEBz.@XnB^B^@rzw3Z9֩ANܿ@Ը&iFyrW@?yrW@8@۪*dem1 ?Qem1@ d %-'a@n1U@Cf&GuP7@n1Uwd;6@XrP@Cf&Gu4@XrP@q&@@Ob@rzw3Z?_ R?zG{?`bM%@he@A}{I&Z4贮B@l8 2.8773e-03 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.062 nm, rlist 0.962 nm inner list: updated every 48 steps, buffer 0.001 nm, rlist 0.901 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.199 nm, rlist 1.099 nm inner list: updated every 48 steps, buffer 0.133 nm, rlist 1.033 nm Removing pbc first time Linking all bonded interactions to atoms Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 1000 There are constraints between atoms in different decomposition domains, will communicate selected coordinates each lincs iteration ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 2400 Atoms Atom distribution over 1 domains: av 2400 stddev 0 min 2400 max 2400 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 296.115 K Started mdrun on rank 0 Tue Nov 23 15:06:45 2021 Step Time 0 0.00000 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.04220e+03 9.36795e+02 -4.20086e+02 0.00000e+00 -1.07560e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -2.02248e+03 -2.15153e+04 2.62088e+02 -2.27923e+04 6.14234e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66500e+04 -1.66500e+04 2.95679e+02 -6.15197e+02 -3.46159e+01 Constr. rmsd 0.00000e+00 Step Time 20 0.04000 Writing checkpoint, step 20 at Tue Nov 23 15:06:46 2021 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03185e+03 9.27633e+02 -4.33344e+02 0.00000e+00 -1.10116e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -2.02248e+03 -2.14347e+04 2.29086e+02 -2.28031e+04 6.18013e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66230e+04 -1.66484e+04 2.97498e+02 -6.15197e+02 -2.22198e+01 Constr. rmsd 0.00000e+00 Energy conservation over simulation part #1 of length 0.04 ns, time 0 to 0.04 ns Conserved energy drift: 1.62e-02 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03703e+03 9.32214e+02 -4.26715e+02 0.00000e+00 -1.08838e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -2.02248e+03 -2.14750e+04 2.45587e+02 -2.27977e+04 6.16124e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66365e+04 -1.66492e+04 2.96589e+02 -6.15197e+02 -2.84179e+01 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) 2.42597e+03 -3.68190e+02 -1.21630e+02 -3.68190e+02 2.09496e+03 2.90554e+02 -1.21630e+02 2.90554e+02 1.78107e+03 Pressure (bar) -2.01021e+02 2.18989e+02 1.04796e+02 2.18989e+02 -3.51786e+01 -1.74560e+02 1.04796e+02 -1.74560e+02 1.50946e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.400126 3.601 0.4 NxN QSTab Elec. + LJ [F] 3.626568 192.208 23.9 NxN QSTab Elec. + LJ [V&F] 0.381744 30.921 3.9 NxN LJ [F] 3.461344 155.760 19.4 NxN LJ [V&F] 0.364352 23.683 3.0 NxN QSTab Elec. [F] 3.182424 108.202 13.5 NxN QSTab Elec. [V&F] 0.334992 13.735 1.7 1,4 nonbonded interactions 0.012600 1.134 0.1 Calc Weights 0.151200 5.443 0.7 Spread Q Bspline 3.225600 6.451 0.8 Gather F Bspline 3.225600 19.354 2.4 3D-FFT 28.437780 227.502 28.3 Solve PME 0.032928 2.107 0.3 Reset In Box 0.002400 0.007 0.0 CG-CoM 0.004800 0.014 0.0 Angles 0.016800 2.822 0.4 Propers 0.012600 2.885 0.4 Virial 0.004890 0.088 0.0 Stop-CM 0.007200 0.072 0.0 Calc-Ekin 0.014400 0.389 0.0 Lincs 0.023000 1.380 0.2 Lincs-Mat 0.220800 0.883 0.1 Constraint-V 0.070400 0.634 0.1 Constraint-Vir 0.004400 0.106 0.0 Settle 0.009200 3.404 0.4 ----------------------------------------------------------------------------- Total 802.787 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for LINCS: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.007 0.019 0.8 Neighbor search 1 1 1 0.020 0.053 2.1 Force 1 1 21 0.620 1.606 64.0 PME mesh 1 1 21 0.239 0.619 24.7 NB X/F buffer ops. 1 1 41 0.001 0.004 0.2 Write traj. 1 1 2 0.021 0.055 2.2 Update 1 1 21 0.004 0.011 0.4 Constraints 1 1 23 0.054 0.141 5.6 Rest 0.001 0.003 0.1 ----------------------------------------------------------------------------- Total 0.968 2.510 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 21 0.019 0.049 2.0 PME gather 1 1 21 0.019 0.049 1.9 PME 3D-FFT 1 1 42 0.147 0.381 15.2 PME solve Elec 1 1 21 0.054 0.140 5.6 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.968 0.968 99.9 (ns/day) (hour/ns) Performance: 3.747 6.405 Finished mdrun on rank 0 Tue Nov 23 15:06:46 2021 regressiontests-2026.2/complex/nbnxn-vdw-force-switch/reference_d.tpr000066400000000000000000003544701510733302300260350ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release `س@eU.s@eU.s@eU.sIOOMOAOEOWNNTNLNRNZNECCH0CH1CH2CH3CH4CH2rCR1HCHDUMSCU1+CU2+FEZN2+MG2+CA2+PARFCLBRCMetOMetNA+CL-CChlCLChlHChlSDmsoCDmsoODmsoCCl4CLCl4FTFECTFECHTFEOTFECUreaOUreaNUreaSIMNH3MWSOLHW1HW2HexaneHEXC1C2C3C4C5C6 water+hexaneSystemWater non-WaterOtherrestC%%%%%%%%%%%%%%%%@ !!>@(??ep#w>v<?t">ay?r>-ӂ?t">ay?f">9+?Z^9}>]?r>-ӂ?Z^9}>]?~3 ?Ȕj ??<@<@@zG@zG?wMP>n !.?wMP>n !.?sYFޯ>㚸?sYFޯ>㚸?Õ$/?Õ$/8@/[W> @/[W> ? ěT? ? ěT? ? ěT? ? ěT? 9:8   ;@.R@.R@, @, @, @, @, @, @, @, @.R@.R=>?@AB<    `DE8FG<H?lC?9XbM?bM?XbM?o?O;dZ?tj? 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This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.062 nm, rlist 0.962 nm inner list: updated every 48 steps, buffer 0.001 nm, rlist 0.901 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.199 nm, rlist 1.099 nm inner list: updated every 48 steps, buffer 0.133 nm, rlist 1.033 nm Removing pbc first time Linking all bonded interactions to atoms Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 1000 There are constraints between atoms in different decomposition domains, will communicate selected coordinates each lincs iteration ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 2400 Atoms Atom distribution over 1 domains: av 2400 stddev 0 min 2400 max 2400 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 296.116 K Started mdrun on rank 0 Tue Nov 23 15:49:59 2021 Step Time 0 0.00000 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.04220e+03 9.36795e+02 -4.20086e+02 0.00000e+00 -1.07560e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -2.02248e+03 -2.15154e+04 2.62083e+02 -2.27925e+04 6.14234e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66502e+04 -1.66502e+04 2.95679e+02 -6.15193e+02 -3.45316e+01 Constr. rmsd 0.00000e+00 Step Time 20 0.04000 Writing checkpoint, step 20 at Tue Nov 23 15:50:00 2021 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03186e+03 9.27638e+02 -4.33344e+02 0.00000e+00 -1.10116e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -2.02248e+03 -2.14349e+04 2.29082e+02 -2.28033e+04 6.18012e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66231e+04 -1.66486e+04 2.97498e+02 -6.15193e+02 -2.25444e+01 Constr. rmsd 0.00000e+00 Energy conservation over simulation part #1 of length 0.04 ns, time 0 to 0.04 ns Conserved energy drift: 1.64e-02 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03703e+03 9.32216e+02 -4.26715e+02 0.00000e+00 -1.08838e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -2.02248e+03 -2.14751e+04 2.45582e+02 -2.27979e+04 6.16123e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66367e+04 -1.66494e+04 2.96588e+02 -6.15193e+02 -2.85380e+01 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) 2.42628e+03 -3.68210e+02 -1.21713e+02 -3.68247e+02 2.09535e+03 2.90247e+02 -1.21701e+02 2.90243e+02 1.78096e+03 Pressure (bar) -2.01211e+02 2.18998e+02 1.04848e+02 2.19020e+02 -3.54139e+01 -1.74374e+02 1.04840e+02 -1.74371e+02 1.51011e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.400126 3.601 0.4 NxN QSTab Elec. + LJ [F] 3.626568 192.208 23.9 NxN QSTab Elec. + LJ [V&F] 0.381744 30.921 3.9 NxN LJ [F] 3.461344 155.760 19.4 NxN LJ [V&F] 0.364352 23.683 3.0 NxN QSTab Elec. [F] 3.182424 108.202 13.5 NxN QSTab Elec. [V&F] 0.334992 13.735 1.7 1,4 nonbonded interactions 0.012600 1.134 0.1 Calc Weights 0.151200 5.443 0.7 Spread Q Bspline 3.225600 6.451 0.8 Gather F Bspline 3.225600 19.354 2.4 3D-FFT 28.437780 227.502 28.3 Solve PME 0.032928 2.107 0.3 Reset In Box 0.002400 0.007 0.0 CG-CoM 0.004800 0.014 0.0 Angles 0.016800 2.822 0.4 Propers 0.012600 2.885 0.4 Virial 0.004890 0.088 0.0 Stop-CM 0.007200 0.072 0.0 Calc-Ekin 0.014400 0.389 0.0 Lincs 0.023000 1.380 0.2 Lincs-Mat 0.220800 0.883 0.1 Constraint-V 0.070400 0.634 0.1 Constraint-Vir 0.004400 0.106 0.0 Settle 0.009200 3.404 0.4 ----------------------------------------------------------------------------- Total 802.787 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for LINCS: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.007 0.019 0.8 Neighbor search 1 1 1 0.019 0.050 2.0 Force 1 1 21 0.616 1.598 64.9 PME mesh 1 1 21 0.236 0.611 24.8 NB X/F buffer ops. 1 1 41 0.001 0.004 0.2 Write traj. 1 1 2 0.013 0.034 1.4 Update 1 1 21 0.004 0.011 0.4 Constraints 1 1 23 0.051 0.133 5.4 Rest 0.001 0.003 0.1 ----------------------------------------------------------------------------- Total 0.950 2.463 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 21 0.018 0.047 1.9 PME gather 1 1 21 0.018 0.047 1.9 PME 3D-FFT 1 1 42 0.145 0.375 15.2 PME solve Elec 1 1 21 0.054 0.141 5.7 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.950 0.950 100.0 (ns/day) (hour/ns) Performance: 3.820 6.283 Finished mdrun on rank 0 Tue Nov 23 15:50:00 2021 regressiontests-2026.2/complex/nbnxn-vdw-force-switch/reference_s.tpr000066400000000000000000001723341510733302300260510ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release `[@+@@+@@+IOOMOAOEOWNNTNLNRNZNECCH0CH1CH2CH3CH4CH2rCR1HCHDUMSCU1+CU2+FEZN2+MG2+CA2+PARFCLBRCMetOMetNA+CL-CChlCLChlHChlSDmsoCDmsoODmsoCCl4CLCl4FTFECTFECHTFEOTFECUreaOUreaNUreaSIMNH3MWSOLHW1HW2HexaneHEXC1C2C3C4C5C6 water+hexaneSystemWater non-WaterOtherrestC%%%%%%%%%%%%%%%%@ !!>@(?;+60;_A7 ;7m;_A7 <67߆`< [7]1;7m< [7]1;8vE=>'8|D|D@p@p;n6pi;n6pi;76;76>>8AXPAXP?%>P?%>P?%>P?%>P9:8   ;Ap\Ap\A`nA`nA`nA`nA`nA`nA`nA`nAp\Ap\=>?@AB<    `DE8FG<H?;??@??V?J~? ?bN?'+@"?/?`A@!??NV@$z?#?U?}@ G?r=mh@l?I=}@?|=F@\?$?h9@;?V?c@?V?y#@.{?>`@( ?&>I@2=q?>Ǯ@?@?H?@;@#?Ǯ@ȴ?(?+@7\)??l@;??"@6@@x?@@E?~@$@?t?u?pbN@-?䛦?lD@'w??}?\j@1hs?ȓu>J@-/?E>@'?Z> Ĝ@,@?\)@'K@ƨ?(@%@-?1@"\@ x?ȴ@4I@ j?A@8@dZ?@5T?ff?̬??dZ?`??ƨ??P???P`?ա??L??{dZ?A%?F?-?=q? =? ?ۥ?K?R?V?h>tj?Ƈ+?>{m?|?O>?/@+S>@^@,?7@j@,>Q@%?K@49X??@:~??7@1#?@^>X@@r?@G@ b>K@@ p>?{@1'>9?\@;>ix?V???-?n? =??S?\?@{?C>@?l> @1?P>5??@)??=q@-?`?@,?w@ ??@#?M?|@$9X??~@>?@%>?o@Q>;??@-O?5??@+ ?y?I@3S?ƨ?@)>?%@$D>?x@,I>ؓu@&?;m@r@hs?>v@ J@?Rn@o?ff?*=q@`??"@?S?/@@j@'w@@X@(b@t@  @'\)@l?`B@m@1X?@I@7+?H@+@.{@o??K@?\?NV@Z?n?7P?˅?o>m?°!?>%??5?>ff@$@-?j@$I@.?+@n@2-??V?@C??"@X?#?%@l@ /?bN@D@ G?x@=q@33?!@!?Ĝ@ G@^?@ ?}@hs?/@C@%?r?!? ????\)??b@ƨ?V? ?p??S@M?`???~v?`?1'?n{?#S?~?tj?@-p??ԛ@0Ĝ?b?ʟ@0>H?@ ??}?R@D?\?O@ ?=q? ?D@<(@? =@>E@ j?V@5@1'@V@M?@{@p?%@ x@?p?x@^5?33?z@ b?E?@?+@@@"@@@ @ @^@"-@ ? ?V@?9X?ٙ@j? ^?ff?%?E@?У?/@O??F@@ %?S?X@+?X?R@ z?dZ??j@t>7?t@->? =@y>j@ @/?|@P@\)?&@;d@?ɺ^?z@9>&y?9X@: J=%?S@3F>F@?? 7L@bN?(>|@?n??v?<(??x?Rn?$?=q?)7L?°!@ @j?ix@!@?yX@@?w =@hs="@#"@=+@!7@n>Kƨ@%?@+@A?@#@9X?@#@/@?o?B\?V?cS?W?Q?kƨ?0 @?333=m@^5?D=D@l?2>2-? =Ƨ?M?I> I?C?> J?mO??;">?p?;m? h?\)?#o>ؓu?^5??I?bN?1'? ?1'??y?@>5?@!?9@:M@ @^5@>@?^5@"n?;?@?陚?n@???1@y??ȓu@??@"?5??`B>b?j?>F?š?ա>cS@ @;?@@@A?33@n@>?(?^?-@??-V@?;d?D@?m>ƨ@?j>P`@?ǍP>ƨ@`?$@)@:?(@%-@:H?V@' =@5T@(@97@&ff@@3F@#ƨ@+@=@" J? ?䛦???x?܋D?7L?K?#?=? 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B(a»'Bׯvü`JC0Cf{;;TO.Õk@:B(CBA:B^4шA9{{@z"BKBÝ ÃBC;B!C I']CSA̧zC =eAôT¾h>B"}CBB7{BB`TCdm+~SCAYB¬f@zZNCC5C=A6$dDCk(B}CF Ô9GÃyoA&Cm/Cz,QǮ8C4.CmΎcA84ÊZBHs1 AB_.‘CZB"^8ڍCHhnA@(ΎBnBv)ikBOB{CC)âNOC,C!|ÙбC;BRCAPwC8>Bt(CQBROBAVRÇ"B3%CCt\OgC~A\|tqB_CCBwCBƊIBx Ci,C]qüvCUW%8 ! tCSֶC-/B_fE kBCLsBS[ä=>C8CFD_p4Y_ý=C(BM6B zB%CleB摴ò q}B9CDCHUlDATC>0@00BM(BPemn,,B1C|}[B6łOCceC^jC&AZqBDvlX#&8 taJA,Z6PBBB Z@eHB͎C.s0de CoD\B}SA6C2"CRu BGCIs5RtPDJZ9BNBZi2OUC ACWB|MÆC,D ÚcBy@٬‚}03BTBOTCXo Bng*pBv[zBB8NıvÜSQF϶6DPCB*Ät@@v _ $ƒ.!C21BG—o.e(96fBECTCT%duwAң&AWB=PZB9MBX 6BUC*C]"6?>BbCDj,(ܿY7CAÈAYPB*Bh^C@}f,ԝwDxdA^%$C¹CTCsB8^ÌLÐregressiontests-2026.2/complex/nbnxn-vdw-force-switch/reference_s.warn000066400000000000000000000015201510733302300261770ustar00rootroot00000000000000WARNING 1 [file topol.top, line 51]: The GROMOS force fields have been parametrized with a physically incorrect multiple-time-stepping scheme for a twin-range cut-off. When used with a single-range cut-off (or a correct Trotter multiple-time-stepping scheme), physical properties, such as the density, might differ from the intended values. Since there are researchers actively working on validating GROMOS with modern integrators we have not yet removed the GROMOS force fields, but you should be aware of these issues and check if molecules in your system are affected before proceeding. Further information is available at https://gitlab.com/gromacs/gromacs/-/issues/2884, and a longer explanation of our decision to remove physically incorrect algorithms can be found at https://doi.org/10.26434/chemrxiv.11474583.v1 . regressiontests-2026.2/complex/nbnxn-vdw-force-switch/topol.top000066400000000000000000000030211510733302300247050ustar00rootroot00000000000000#include "gromos53a6.ff/forcefield.itp" #include "gromos53a6.ff/spce.itp" [ moleculetype ] ; Name nrexcl Hexane 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 CH3 1 HEX C1 1 0 15.035 2 CH2 1 HEX C2 2 0 14.027 3 CH2 1 HEX C3 3 0 14.027 4 CH2 1 HEX C4 4 0 14.027 5 CH2 1 HEX C5 5 0 14.027 6 CH3 1 HEX C6 6 0 15.035 [ bonds ] ; ai aj funct c0 c1 c2 c3 1 2 2 gb_27 2 3 2 gb_27 3 4 2 gb_27 4 5 2 gb_27 5 6 2 gb_27 [ pairs ] ; ai aj funct c0 c1 c2 c3 1 4 1 2 5 1 3 6 1 [ angles ] ; ai aj ak funct c0 c1 c2 c3 1 2 3 2 ga_15 2 3 4 2 ga_15 3 4 5 2 ga_15 4 5 6 2 ga_15 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 1 2 3 4 1 gd_34 gd_34 2 3 4 5 1 gd_34 gd_34 3 4 5 6 1 gd_34 gd_34 [ system ] water+hexane [ molecules ] SOL 400 Hexane 200 regressiontests-2026.2/complex/nbnxn-vdw-potential-switch-argon/000077500000000000000000000000001510733302300250355ustar00rootroot00000000000000regressiontests-2026.2/complex/nbnxn-vdw-potential-switch-argon/conf.gro000066400000000000000000000207341510733302300265010ustar00rootroot00000000000000Argon 125 1Argon AR 1 4.895 1.092 4.682 -1.1326 1.5028 -0.3139 2Argon AR 2 1.156 0.524 1.448 1.2795 -0.2792 0.8730 3Argon AR 3 0.985 2.029 2.012 1.7219 -0.7373 -1.1915 4Argon AR 4 4.924 0.489 3.687 -0.5243 2.0315 -0.3342 5Argon AR 5 0.464 1.205 3.037 -0.6154 0.8562 -0.4888 6Argon AR 6 1.330 2.145 0.086 -0.4231 -0.7396 0.5885 7Argon AR 7 0.460 1.527 1.252 0.2134 0.1881 -0.0428 8Argon AR 8 0.591 4.622 2.154 -0.1886 0.5678 0.9706 9Argon AR 9 1.235 0.835 3.569 -0.0540 0.7621 0.2812 10Argon AR 10 4.860 2.987 4.888 0.7087 0.8855 -0.0666 11Argon AR 11 1.808 3.150 0.377 1.0813 -0.0937 -0.2159 12Argon AR 12 0.943 2.452 0.967 -1.2118 0.9035 0.1153 13Argon AR 13 0.544 3.039 2.228 -0.4095 1.2861 -0.7635 14Argon AR 14 5.040 1.969 2.361 -2.3891 -0.7822 -0.2271 15Argon AR 15 3.960 4.501 0.337 -0.9374 -0.6907 1.0124 16Argon AR 16 1.172 3.746 0.959 0.1516 -0.1523 0.4900 17Argon AR 17 2.280 3.868 1.392 0.1532 0.2206 0.4628 18Argon AR 18 1.233 3.746 2.096 1.6713 0.7138 1.8370 19Argon AR 19 5.024 2.452 3.417 0.2566 -0.2714 -0.0202 20Argon AR 20 0.175 3.430 3.782 -0.1056 1.4345 0.2331 21Argon AR 21 2.726 1.305 0.712 -0.0390 -1.5948 -0.5293 22Argon AR 22 0.207 3.874 1.631 -2.4302 -0.0397 1.9954 23Argon AR 23 0.285 4.788 3.105 0.2782 0.9295 0.2530 24Argon AR 24 1.176 2.816 4.145 -0.1406 0.4559 -1.2429 25Argon AR 25 4.318 4.740 4.495 0.5516 0.4663 2.1848 26Argon AR 26 1.864 4.798 4.629 1.5901 -1.5084 0.3228 27Argon AR 27 0.344 0.831 0.485 -0.3221 1.4094 1.0212 28Argon AR 28 2.268 0.316 3.079 -0.7959 1.1356 1.9309 29Argon AR 29 2.107 4.413 2.785 -0.7391 -0.3921 0.0283 30Argon AR 30 0.965 0.165 4.325 0.0312 0.3614 0.0970 31Argon AR 31 2.238 1.695 4.984 0.2919 -0.8347 -0.7021 32Argon AR 32 1.341 1.176 0.676 0.8544 0.2996 -0.6172 33Argon AR 33 0.908 2.289 3.208 0.5111 0.0979 1.3060 34Argon AR 34 1.847 0.781 4.379 1.4208 0.4866 0.5295 35Argon AR 35 0.366 2.406 4.456 -0.1472 0.4125 1.2066 36Argon AR 36 2.901 2.956 1.493 1.2892 -0.6305 1.0128 37Argon AR 37 5.058 2.524 1.464 0.0022 -1.7319 -0.4964 38Argon AR 38 2.803 2.480 3.679 -0.0907 1.2107 -1.8332 39Argon AR 39 1.886 2.325 3.241 0.6276 -1.8375 -0.8451 40Argon AR 40 0.836 3.294 4.991 0.6273 0.7660 -1.3883 41Argon AR 41 2.035 4.724 0.719 0.3153 0.4792 2.2771 42Argon AR 42 2.171 3.352 2.458 0.5924 -0.7270 -0.6602 43Argon AR 43 1.658 3.025 1.570 1.8708 0.4716 -0.1615 44Argon AR 44 2.015 3.318 3.592 -1.1776 -2.0891 -1.6319 45Argon AR 45 1.019 4.226 0.114 -1.4335 -0.0953 -0.5499 46Argon AR 46 1.621 4.722 1.731 0.3118 0.2862 0.9394 47Argon AR 47 1.236 0.209 2.570 -0.3800 0.3034 -0.2262 48Argon AR 48 1.107 3.405 3.175 0.7078 0.6353 -0.2058 49Argon AR 49 1.036 3.980 4.023 -0.7442 0.3863 0.5171 50Argon AR 50 4.942 3.959 0.028 -0.4945 -0.5427 -0.3578 51Argon AR 51 2.750 2.001 1.596 0.2617 0.0781 -1.1608 52Argon AR 52 1.769 1.280 1.829 1.0091 -0.0491 -1.7755 53Argon AR 53 3.892 0.147 2.244 0.0665 0.3800 -0.2316 54Argon AR 54 1.322 4.776 3.451 -0.7496 -0.7912 1.4578 55Argon AR 55 0.376 1.468 3.935 -0.6509 -1.8500 -0.8614 56Argon AR 56 2.728 2.508 0.449 0.9513 1.5416 -0.5461 57Argon AR 57 1.976 1.948 0.960 0.5224 -0.5848 -0.3202 58Argon AR 58 1.479 1.402 2.795 0.0270 1.0455 0.6138 59Argon AR 59 2.326 4.300 3.837 -0.5198 1.0516 -0.3477 60Argon AR 60 1.583 1.807 4.061 0.5585 -0.0307 -1.4619 61Argon AR 61 3.630 2.633 0.831 -2.7969 0.6538 -1.5914 62Argon AR 62 2.044 2.243 2.243 -0.4373 -2.1214 2.6278 63Argon AR 63 4.021 3.213 3.358 -0.0751 1.9466 -1.6609 64Argon AR 64 2.475 1.342 3.562 -0.0774 -1.2108 0.4061 65Argon AR 65 2.641 3.753 0.327 -0.3352 1.0297 0.1584 66Argon AR 66 2.921 4.776 4.908 -0.7096 0.6935 -0.4993 67Argon AR 67 3.117 4.647 0.831 0.3148 0.2864 -0.8219 68Argon AR 68 3.055 3.628 3.135 1.7630 2.2576 0.7552 69Argon AR 69 3.159 2.021 4.795 0.7280 1.8829 0.3458 70Argon AR 70 2.079 2.608 4.588 -0.9824 0.5748 1.0455 71Argon AR 71 3.146 0.714 1.366 0.1684 -0.5257 1.2033 72Argon AR 72 3.148 3.803 1.998 0.4269 -1.2197 -0.2678 73Argon AR 73 3.051 4.715 2.822 -0.0300 -1.2029 -0.5454 74Argon AR 74 1.833 3.775 4.732 -1.2605 -0.6808 0.2866 75Argon AR 75 2.146 0.441 1.263 0.3308 -0.4730 -1.2353 76Argon AR 76 3.897 1.349 0.074 0.8640 -0.4883 -1.2810 77Argon AR 77 2.568 0.909 2.276 -1.3364 -0.5167 0.5504 78Argon AR 78 0.750 4.609 1.037 1.6011 -0.0479 0.4901 79Argon AR 79 3.895 5.063 3.489 -0.3064 -0.0822 1.2432 80Argon AR 80 0.960 1.168 4.821 1.1169 -1.3025 0.0374 81Argon AR 81 4.374 2.044 4.610 0.5650 -0.3312 -0.1887 82Argon AR 82 2.845 1.989 2.744 1.0250 -0.9478 -0.2386 83Argon AR 83 3.488 1.355 2.174 -0.7045 0.7480 -0.7522 84Argon AR 84 3.232 0.861 3.156 1.1879 -0.9798 -0.4548 85Argon AR 85 2.864 1.026 4.414 -1.0152 0.4205 -1.3106 86Argon AR 86 4.426 3.428 0.770 -0.8505 1.5544 0.3785 87Argon AR 87 3.404 2.895 2.547 -0.4559 0.2936 -0.2803 88Argon AR 88 4.603 1.115 2.034 0.6018 1.7600 -0.7041 89Argon AR 89 3.557 1.675 3.847 -0.6226 -1.2764 0.5321 90Argon AR 90 3.600 3.419 0.075 0.6881 0.2689 0.9736 91Argon AR 91 3.401 3.726 0.994 -0.6749 -0.7556 0.0629 92Argon AR 92 0.192 5.090 5.003 -0.0606 -1.0682 0.0510 93Argon AR 93 4.005 3.979 2.602 -0.6517 -1.4648 0.7342 94Argon AR 94 2.751 3.291 4.345 0.5387 0.1697 0.2571 95Argon AR 95 4.751 4.548 0.992 -1.5935 0.0305 -1.0997 96Argon AR 96 4.057 3.097 1.700 -0.1356 -0.5532 1.4938 97Argon AR 97 2.915 4.913 1.863 -0.6477 -0.2058 1.1749 98Argon AR 98 0.051 0.314 1.455 1.1463 -0.2553 -0.8920 99Argon AR 99 3.297 4.171 3.920 1.1921 -0.5417 -0.1280 100Argon AR 100 2.201 0.559 0.145 -2.1546 0.9850 -0.8281 101Argon AR 101 0.404 1.902 0.234 0.2684 1.4864 0.2678 102Argon AR 102 4.559 1.295 0.795 -0.8185 0.1854 3.4100 103Argon AR 103 4.678 4.559 2.114 -0.2692 0.4273 0.7147 104Argon AR 104 4.473 4.143 3.553 1.5132 0.6999 0.9178 105Argon AR 105 2.652 0.131 3.984 0.5066 -0.9274 0.2481 106Argon AR 106 4.582 2.308 0.634 -1.1833 -0.7555 0.5142 107Argon AR 107 3.620 1.557 1.056 -1.7076 -0.3213 -0.1657 108Argon AR 108 4.164 0.485 1.211 -0.6023 1.7699 -0.3569 109Argon AR 109 5.026 0.385 2.563 0.8574 -0.1411 -0.3869 110Argon AR 110 3.964 0.708 4.178 2.3516 -0.4632 -1.6643 111Argon AR 111 0.277 3.188 0.772 -1.5788 -1.8541 -1.1427 112Argon AR 112 4.168 2.084 1.670 0.4183 -0.6446 -1.1332 113Argon AR 113 0.614 1.006 2.078 0.3018 0.6311 -1.0163 114Argon AR 114 4.244 0.910 3.035 1.3939 -0.9413 -1.2160 115Argon AR 115 4.535 1.571 3.764 -0.2376 -1.2259 -1.2002 116Argon AR 116 4.307 0.407 0.122 -0.2502 1.7650 -0.2933 117Argon AR 117 1.214 0.252 0.313 -2.0761 -0.1607 0.1805 118Argon AR 118 4.591 2.945 2.467 -1.4596 -1.4980 0.5959 119Argon AR 119 4.101 2.120 2.835 2.4606 0.9035 0.7012 120Argon AR 120 3.740 2.689 4.154 -0.1941 -0.6392 0.4762 121Argon AR 121 3.318 0.461 0.368 0.7086 0.9908 -1.8400 122Argon AR 122 3.886 4.465 1.572 0.6610 -1.2269 -0.7330 123Argon AR 123 0.023 3.795 2.729 0.3992 -2.3672 0.3457 124Argon AR 124 4.287 3.674 4.386 0.4761 -0.8819 -0.9774 125Argon AR 125 0.185 4.445 4.270 -1.9450 0.9183 0.9863 5.10000 5.10000 5.10000 regressiontests-2026.2/complex/nbnxn-vdw-potential-switch-argon/grompp.mdp000066400000000000000000000252041510733302300270460ustar00rootroot00000000000000; ; File 'done.mdp' was generated ; By user: mark (1302) ; On host: amd2 ; At date: Mon Feb 17 15:10:46 2014 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0 dt = 0.002 nsteps = 20 ; For exact run continuation or redoing part of a run init-step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = linear ; number of steps for center of mass motion removal nstcomm = 20 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld-seed = 1993 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 10 emstep = 0.01 ; Max number of iterations in relax-shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 1000 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 20 nstvout = 20 nstfout = 20 ; Output frequency for energies to log file and energy file nstlog = 20 nstcalcenergy = 20 nstenergy = 20 ; Output frequency and precision for .xtc file nstxout-compressed = 0 compressed-x-precision = 1000 ; This selects the subset of atoms for the compressed ; trajectory file. You can select multiple groups. By ; default, all atoms will be written. compressed-x-grps = ; Selection of energy groups energygrps = ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups) cutoff-scheme = Verlet ; nblist update frequency nstlist = 10 ; ns algorithm (simple or grid) ns-type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-tolerance = 0.005 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 2.5 ; long-range cut-off for switched potentials rlistlong = -1 nstcalclr = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = Cut-off coulomb-modifier = Potential-shift-Verlet rcoulomb-switch = 0 rcoulomb = 2.5 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon-rf = 1 ; Method for doing Van der Waals vdw-type = Cut-off vdw-modifier = Potential-switch ; cut-off lengths rvdw-switch = 2.2 rvdw = 2.5 ; Apply long range dispersion corrections for Energy and Pressure DispCorr = enerpres ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Separate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier-nx = 0 fourier-ny = 0 fourier-nz = 0 ; EWALD/PME/PPPM parameters pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 optimize-fft = no ; IMPLICIT SOLVENT ALGORITHM implicit-solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb-algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 1 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 1 ; Dielectric coefficient of the implicit solvent gb-epsilon-solvent = 80 ; Salt concentration in M for Generalized Born models gb-saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa-surface-tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling tcoupl = No nsttcouple = -1 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc-grps = ; Time constant (ps) and reference temperature (K) tau-t = ref-t = ; pressure coupling pcoupl = No pcoupltype = Isotropic nstpcouple = -1 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau-p = 1 compressibility = ref-p = ; Scaling of reference coordinates, No, All or COM refcoord-scaling = No ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = ; Number of time points to use for specifying annealing in each group annealing-npoints = ; List of times at the annealing points for each group annealing-time = ; Temp. at each annealing point, for each group. annealing-temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen-vel = no gen-temp = 300 gen-seed = -1 ; OPTIONS FOR BONDS constraints = none ; Type of constraint algorithm constraint-algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = no ; Relative tolerance of shake shake-tol = 0.0001 ; Highest order in the expansion of the constraint coupling matrix lincs-order = 4 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 1 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp-excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype = wall-density = wall-ewald-zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant-force pull = no ; ENFORCED ROTATION ; Enforced rotation: No or Yes rotation = no ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Conservative ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre-fc = 1000 disre-tau = 0 ; Output frequency for pair distances to energy file nstdisreout = 100 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 100 ; Free energy variables free-energy = no couple-moltype = couple-lambda0 = vdw-q couple-lambda1 = vdw-q couple-intramol = no init-lambda = -1 init-lambda-state = -1 delta-lambda = 0 nstdhdl = 50 fep-lambdas = mass-lambdas = coul-lambdas = vdw-lambdas = bonded-lambdas = restraint-lambdas = temperature-lambdas = calc-lambda-neighbors = 1 init-lambda-weights = dhdl-print-energy = no sc-alpha = 0 sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; simulated tempering variables simulated-tempering = no simulated-tempering-scaling = geometric sim-temp-low = 300 sim-temp-high = 300 ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = E-xt = E-y = E-yt = E-z = E-zt = ; Ion/water position swapping for computational electrophysiology setups ; Swap positions along direction: no, X, Y, Z swapcoords = no ; AdResS parameters adress = no ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 regressiontests-2026.2/complex/nbnxn-vdw-potential-switch-argon/reference_d.edr000066400000000000000000000024341510733302300277750ustar00rootroot00000000000000&LJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol TemperatureKPres. DCbarPressurebarVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-restK_ R?`bM?MޔBSjERG^@gP߼X@]G6#}b%@Q.XpšŨ@!`@7C4H@!`dP6U ,7C4r6U $n J_@TbO0@רO@Lq /z@b@ר@b@SzY/@@8?}@]G5_ R?zG{?`bM߹"%SjERB&j-@e!yFߞ I@[9[#}b%@T$ʔop 4.0000e+00 System total charge: 0.000 Generated table with 7000 data points for COUL. Tabscale = 2000 points/nm Generated table with 7000 data points for LJ6Switch. Tabscale = 2000 points/nm Generated table with 7000 data points for LJ12Switch. Tabscale = 2000 points/nm Using plain C 4x4 non-bonded kernels Potential shift: LJ r^-12: 0.000 r^-6 0.000, Coulomb -0.400 Removing pbc first time Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest There are: 125 Atoms Initial temperature: 119.718 K Started mdrun on node 0 Wed Feb 19 13:56:06 2014 Step Time Lambda 0 0.00000 0.00000 Energies (kJ/mol) LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. -7.11913e+02 -7.63034e+01 0.00000e+00 -7.88216e+02 1.84250e+02 Total Energy Temperature Pres. DC (bar) Pressure (bar) -6.03967e+02 1.19140e+02 -9.55174e+00 7.19624e+01 Step Time Lambda 20 0.04000 0.00000 Writing checkpoint, step 20 at Wed Feb 19 13:56:06 2014 Energies (kJ/mol) LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. -6.99965e+02 -7.63034e+01 0.00000e+00 -7.76269e+02 1.72317e+02 Total Energy Temperature Pres. DC (bar) Pressure (bar) -6.03952e+02 1.11424e+02 -9.55174e+00 8.05764e+01 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. -7.05939e+02 -7.63034e+01 0.00000e+00 -7.82243e+02 1.78283e+02 Total Energy Temperature Pres. DC (bar) Pressure (bar) -6.03960e+02 1.15282e+02 -9.55174e+00 7.62694e+01 Total Virial (kJ/mol) -2.66620e+02 -1.23939e+01 -2.23695e+01 -1.23939e+01 -2.02826e+02 -1.41356e+01 -2.23695e+01 -1.41356e+01 -2.66180e+02 Pressure (bar) 8.15351e+01 3.05148e+00 5.80845e+00 3.05148e+00 6.51569e+01 3.62603e+00 5.80845e+00 3.62603e+00 8.21162e+01 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.047648 0.429 2.7 NxN LJ [F] 0.231984 13.919 87.5 NxN LJ [V&F] 0.024368 1.535 9.6 Shift-X 0.000375 0.002 0.0 Virial 0.000340 0.006 0.0 Stop-CM 0.000375 0.004 0.0 Calc-Ekin 0.000750 0.020 0.1 ----------------------------------------------------------------------------- Total 15.915 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Nodes Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 3 0.003 0.007 5.8 Force 1 1 21 0.043 0.100 79.8 NB X/F buffer ops. 1 1 39 0.000 0.000 0.2 Write traj. 1 1 2 0.006 0.014 11.0 Update 1 1 21 0.000 0.000 0.3 Rest 0.002 0.004 2.9 ----------------------------------------------------------------------------- Total 0.053 0.125 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.050 0.053 94.4 (ns/day) (hour/ns) Performance: 67.987 0.353 Finished mdrun on node 0 Wed Feb 19 13:56:06 2014 regressiontests-2026.2/complex/nbnxn-vdw-potential-switch-argon/reference_d.tpr000066400000000000000000000202041510733302300300230ustar00rootroot00000000000000'&VERSION 5.0-beta2-dev-20140218-5b0c74f`release}@ffffff@ffffff@ffffffARArgonSystemOtherrest"@(?@@?? }}@zG?xF@^5?|?~"?ěS?+ I^?Q@;dZ@tj@-V?KƧ@ ~"?ݲ-V?GzH@KƧ?GzH@(\)?tj?p =q?nO;?1&x?x@|hr@;dZ?\(?Q@ O;dZ@p =q@`A7L@O;dZ?hr!@ 333333? ěT?-V@-V?l?hr Ĝ@O;dZ@m@(\)?$/@S@zG@$/?Ցhr ?n@ +? ě@=p =@l?E?^5?|@ +@ěS@tj@-V@ Vt?ffffff@ p =q@A7Kƨ@+?Gz?ȴ9Xb?~"@E?tj?=p =@&x@ =p?`A7@+ I@zG@E@\(@G{?m@1&x@tj?tj?ꗍO;d? =p @$/?9XbM@o@"`B@x@GzH?Gz?Q@L@lC?Q@-V?tj~?`A7?o?Vu@O;dZ@ lD?O;dZ?E@tj?lC@?|hs@m@5?|h@S?S@;dZ@1&x?lC@lC@ =p@ nO;?-V@@ hr!?n@ Z1'@ȴ9X@GzH@`A7L? 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DCbarPressurebarVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-restKЕR?`bM1n˜RE C8?BGBÆA4AD%<|tȺBFUx@]xBcs@:@e@:BBuBGЕR?zG{?`bM.˜RB0C,QBB'=ÄT,NT3px0OÏBAC@ACBܕ?W{@?X;BUB_ Bregressiontests-2026.2/complex/nbnxn-vdw-potential-switch-argon/reference_s.log000066400000000000000000000346261510733302300300330ustar00rootroot00000000000000Log file opened on Wed Feb 19 13:55:57 2014 Host: amd2 pid: 13593 nodeid: 0 nnodes: 1 GROMACS: gmx mdrun, VERSION 5.0-beta2-dev-20140218-5b0c74f GROMACS is written by: Emile Apol Rossen Apostolov Herman J.C. Berendsen Par Bjelkmar Aldert van Buuren Rudi van Drunen Anton Feenstra Sebastian Fritsch Gerrit Groenhof Christoph Junghans Peter Kasson Carsten Kutzner Per Larsson Justin A. Lemkul Magnus Lundborg Pieter Meulenhoff Erik Marklund Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers Peter Tieleman Christian Wennberg Maarten Wolf and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2014, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, VERSION 5.0-beta2-dev-20140218-5b0c74f Executable: /nethome/mark/nfs-git/master-make-reference/build-cmake-reference-amd2/install/bin/gmx Command line: gmx mdrun -notunepme -table ../table -tablep ../tablep Gromacs version: VERSION 5.0-beta2-dev-20140218-5b0c74f GIT SHA1 hash: 5b0c74f142a3c284342feb669daa2637826fc0e4 Branched from: a26a0a6fe7e13129696cef23555465df9d958bd8 (3 newer local commits) Precision: single Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled invsqrt routine: (1.0/sqrt(x)) SIMD instructions: NONE FFT library: fftpack (built-in) RDTSCP usage: enabled C++11 compilation: enabled TNG support: enabled Built on: Thu Feb 6 17:04:31 CET 2014 Built by: mark@amd2 [CMAKE] Build OS/arch: Linux 3.5.0-45-generic x86_64 Build CPU vendor: AuthenticAMD Build CPU brand: AMD Opteron(tm) Processor 6376 Build CPU family: 21 Model: 2 Stepping: 0 Build CPU features: aes apic avx clfsh cmov cx8 cx16 f16c fma fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop C compiler: /usr/bin/gcc-4.7 GNU 4.7.3 C compiler flags: -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wno-unknown-pragmas -O0 -g C++ compiler: /usr/bin/g++-4.7 GNU 4.7.3 C++ compiler flags: -std=c++0x -Wextra -Wno-missing-field-initializers -Wall -Wno-unused-function -Wno-unknown-pragmas -O0 -g Boost version: 1.48.0 (internal) ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Can not increase nstlist because an NVE ensemble is used Input Parameters: integrator = md nsteps = 20 init-step = 0 cutoff-scheme = Verlet ns-type = Grid nstlist = 10 ndelta = 2 nstcomm = 20 comm-mode = Linear nstlog = 20 nstxout = 20 nstvout = 20 nstfout = 20 nstcalcenergy = 20 nstenergy = 20 nstxout-compressed = 0 init-t = 0 delta-t = 0.002 x-compression-precision = 1000 fourierspacing = 0.12 nkx = 0 nky = 0 nkz = 0 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 ewald-geometry = 0 epsilon-surface = 0 optimize-fft = FALSE lj-pme-comb-rule = Geometric ePBC = xyz bPeriodicMols = FALSE bContinuation = FALSE bShakeSOR = FALSE etc = No bPrintNHChains = FALSE nsttcouple = -1 epc = No epctype = Isotropic nstpcouple = -1 tau-p = 1 ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress (3x3): compress[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 verlet-buffer-tolerance = 0.005 rlist = 2.5 rlistlong = 2.5 nstcalclr = 10 rtpi = 0.05 coulombtype = Cut-off coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 2.5 vdwtype = Cut-off vdw-modifier = Potential-switch rvdw-switch = 2.2 rvdw = 2.5 epsilon-r = 1 epsilon-rf = 1 tabext = 1 implicit-solvent = No gb-algorithm = Still gb-epsilon-solvent = 80 nstgbradii = 1 rgbradii = 1 gb-saltconc = 0 gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation sa-surface-tension = 2.05016 DispCorr = EnerPres bSimTemp = FALSE free-energy = no nwall = 0 wall-type = 9-3 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = no rotation = FALSE disre = No disre-weighting = Conservative disre-mixed = FALSE dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orires-fc = 0 orires-tau = 0 nstorireout = 100 dihre-fc = 0 em-stepsize = 0.01 em-tol = 10 niter = 20 fc-stepsize = 0 nstcgsteep = 1000 nbfgscorr = 10 ConstAlg = Lincs shake-tol = 0.0001 lincs-order = 4 lincs-warnangle = 30 lincs-iter = 1 bd-fric = 0 ld-seed = 1993 cos-accel = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} adress = FALSE userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 grpopts: nrdf: 372 ref-t: 0 tau-t: 0 anneal: No ann-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 efield-x: n = 0 efield-xt: n = 0 efield-y: n = 0 efield-yt: n = 0 efield-z: n = 0 efield-zt: n = 0 eSwapCoords = no bQMMM = FALSE QMconstraints = 0 QMMMscheme = 0 scalefactor = 1 qm-opts: ngQM = 0 Detecting CPU SIMD instructions. Present hardware specification: Vendor: AuthenticAMD Brand: AMD Opteron(tm) Processor 6376 Family: 21 Model: 2 Stepping: 0 Features: aes apic avx clfsh cmov cx8 cx16 f16c fma fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop SIMD instructions most likely to fit this hardware: AVX_128_FMA SIMD instructions selected at GROMACS compile time: None Binary not matching hardware - you might be losing performance. SIMD instructions most likely to fit this hardware: AVX_128_FMA SIMD instructions selected at GROMACS compile time: None Cut-off's: NS: 2.5 Coulomb: 2.5 LJ: 2.5 Long Range LJ corr.: 4.0000e+00 System total charge: 0.000 Generated table with 1750 data points for COUL. Tabscale = 500 points/nm Generated table with 1750 data points for LJ6Switch. Tabscale = 500 points/nm Generated table with 1750 data points for LJ12Switch. Tabscale = 500 points/nm Using plain C 4x4 non-bonded kernels Potential shift: LJ r^-12: 0.000 r^-6 0.000, Coulomb -0.400 Removing pbc first time Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest There are: 125 Atoms Initial temperature: 119.718 K Started mdrun on node 0 Wed Feb 19 13:55:57 2014 Step Time Lambda 0 0.00000 0.00000 Energies (kJ/mol) LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. -7.11913e+02 -7.63034e+01 0.00000e+00 -7.88216e+02 1.84250e+02 Total Energy Temperature Pres. DC (bar) Pressure (bar) -6.03967e+02 1.19140e+02 -9.55174e+00 7.19625e+01 Step Time Lambda 20 0.04000 0.00000 Writing checkpoint, step 20 at Wed Feb 19 13:55:57 2014 Energies (kJ/mol) LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. -6.99965e+02 -7.63034e+01 0.00000e+00 -7.76269e+02 1.72317e+02 Total Energy Temperature Pres. DC (bar) Pressure (bar) -6.03952e+02 1.11424e+02 -9.55174e+00 8.05766e+01 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. -7.05939e+02 -7.63034e+01 0.00000e+00 -7.82242e+02 1.78283e+02 Total Energy Temperature Pres. DC (bar) Pressure (bar) -6.03959e+02 1.15282e+02 -9.55174e+00 7.62696e+01 Total Virial (kJ/mol) -2.66621e+02 -1.23938e+01 -2.23694e+01 -1.23939e+01 -2.02826e+02 -1.41356e+01 -2.23695e+01 -1.41357e+01 -2.66181e+02 Pressure (bar) 8.15353e+01 3.05147e+00 5.80843e+00 3.05148e+00 6.51570e+01 3.62603e+00 5.80844e+00 3.62603e+00 8.21164e+01 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.047648 0.429 2.7 NxN LJ [F] 0.231984 13.919 87.5 NxN LJ [V&F] 0.024368 1.535 9.6 Shift-X 0.000375 0.002 0.0 Virial 0.000340 0.006 0.0 Stop-CM 0.000375 0.004 0.0 Calc-Ekin 0.000750 0.020 0.1 ----------------------------------------------------------------------------- Total 15.915 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Nodes Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 3 0.003 0.007 5.7 Force 1 1 21 0.043 0.101 81.1 NB X/F buffer ops. 1 1 39 0.000 0.000 0.2 Write traj. 1 1 2 0.006 0.013 10.4 Update 1 1 21 0.000 0.000 0.4 Rest 0.001 0.003 2.3 ----------------------------------------------------------------------------- Total 0.053 0.124 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.050 0.053 94.7 (ns/day) (hour/ns) Performance: 68.187 0.352 Finished mdrun on node 0 Wed Feb 19 13:55:57 2014 regressiontests-2026.2/complex/nbnxn-vdw-potential-switch-argon/reference_s.tpr000066400000000000000000000113141510733302300300440ustar00rootroot00000000000000'&VERSION 5.0-beta2-dev-20140218-5b0c74f`release}@33@33@33ARArgonSystemOtherrest"@(?@@?? }}@?ƨ@??$?X?|(@#@Ĝ@h>^5@k>h?=q@B^5?=q@ G= >?t?A?K@m@ #?{?U@dj@@?+@j?l@I>%?qhs@?wP? 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￿N#ܿS?[X?>(tj ?:>k6>Љ??n?q@E?2>H(S?BA?An=,?Pp3,Y%t?Yb?տ8dE?`R n+?>>?િt[>w>?fLW?\?3,>?nȿ?ޞ9?0Aݿ^aN?Z"=o%DQ>o?Q{%ݿҏd뿄?ZEP"=?&rRs=(??_>]֒>I¿za?>f@e)E=+6?S޿C@>!?Ïߧ>G;?].f?+??LC?@I>W~?dS???w?ھ>>̩5l ="H>W-P?Y!>jÿ?o>v葿`[ƿy Bp->")n(T>B?6#^2?Wv)KxTW[L?^̴?@T>"vB=d>zW? ?"zUQ?׫==E>=?QGܸB>¿iY?xweĿ,O=9Nڿ\"AcfANҦW pUcx`A_U@S8B&{@2[LQAA}0u@S@ާ"$gA7AS ,f@K;‰A&BwAM,A&NBA5Ax{7aD'm sL{>*:@@ཿYY@4! @ A~Kx g@p@@l?}/tޢAq@)@qb@ErA|A4gIY YK3D A6-@?@93@aOJY<~A+{ p?nAieA{NA:A;@"AN@A7Bqu(As}>@,K`^2GAVrZPPayI}]@CB.]AVAhABFBORO@ȶA {@'pB.AʷA2 pAn͉x_~(\@ '@AVA6B6A]AXYAk AIA\EL@)A5A}z5횆AEAsU@qhAud)]OA%@VW~Tu*A-@v@AKBÜ?G}A5j[M~A [NAuU@;12@XB@ cAq@ BA@Ad7 @2RB(zBM7›fB&"@KAnd< @͹EF@A (B)A +@t;fB*g\ Įregressiontests-2026.2/complex/nbnxn-vdw-potential-switch-argon/reference_s.warn000066400000000000000000000000001510733302300301740ustar00rootroot00000000000000regressiontests-2026.2/complex/nbnxn-vdw-potential-switch-argon/topol.top000066400000000000000000000006331510733302300267200ustar00rootroot00000000000000; Argon [ defaults ] ; nb-function combinationrule 1 2 [ atomtypes ] ; type mass charge ptype sig eps AR 1.0 0.0 A 1.0 1.0 [ moleculetype ] ; molname nrexcl Argon 1 [ atoms ] ; id at type res nr residu name at name cg nr 1 AR 1 Argon AR 1 [ system ] ; systemname Argon [ molecules ] ; molecule number Argon 125 ;Argon 2 regressiontests-2026.2/complex/nbnxn-vdw-potential-switch/000077500000000000000000000000001510733302300237315ustar00rootroot00000000000000regressiontests-2026.2/complex/nbnxn-vdw-potential-switch/README000077500000000000000000000002721510733302300246150ustar00rootroot00000000000000This is the same configuration/topology as the argon test, and the same .mdp as the nbnxn_pme test, but uses vdw-modifier = Potential-switch rvdw-switch = 0.8 regressiontests-2026.2/complex/nbnxn-vdw-potential-switch/conf.gro000066400000000000000000005034221510733302300253750ustar00rootroot00000000000000water+hexane 2400 1SOL OW 1 1.749 1.889 0.752 -0.4146 -0.4187 -0.0638 1SOL HW1 2 1.834 1.852 0.791 -0.8631 -0.1315 1.2212 1SOL HW2 3 1.751 1.878 0.653 1.3378 0.0285 -0.1139 2SOL OW 4 2.546 1.788 0.876 -0.1816 -0.3502 0.3619 2SOL HW1 5 2.530 1.858 0.806 -2.5399 -0.7388 0.4347 2SOL HW2 6 2.570 1.702 0.833 0.1740 -0.1426 0.1395 3SOL OW 7 2.145 1.316 0.058 -0.2417 -0.2653 -0.0928 3SOL HW1 8 2.116 1.221 0.062 -0.6751 -0.1740 -0.8752 3SOL HW2 9 2.088 1.371 0.119 -1.5301 -0.1405 -1.3781 4SOL OW 10 2.290 1.673 0.909 0.1017 -0.1151 -0.3044 4SOL HW1 11 2.373 1.727 0.889 0.8887 -0.2307 2.2747 4SOL HW2 12 2.312 1.602 0.976 -2.0345 -0.3692 0.1995 5SOL OW 13 2.720 1.224 0.408 -0.2721 0.6764 -0.2836 5SOL HW1 14 2.627 1.259 0.399 -0.8762 -0.5563 0.8405 5SOL HW2 15 2.785 1.297 0.390 -1.4694 1.8826 0.1477 6SOL OW 16 2.025 1.466 2.323 0.0900 -0.3593 -0.2722 6SOL HW1 17 1.960 1.459 2.248 1.0020 -0.2244 -1.1012 6SOL HW2 18 2.029 1.560 2.356 0.3929 -0.2054 -0.7272 7SOL OW 19 1.720 1.931 2.865 -0.0083 -0.0473 -0.7493 7SOL HW1 20 1.794 1.933 2.931 -0.0267 -0.6440 -0.7070 7SOL HW2 21 1.687 1.837 2.853 1.4733 -0.3490 -3.2392 8SOL OW 22 2.057 2.273 1.250 0.0813 -0.0914 -0.4199 8SOL HW1 23 2.028 2.223 1.332 0.6458 -2.1787 -1.4335 8SOL HW2 24 2.096 2.361 1.277 -0.9224 -0.1612 1.4363 9SOL OW 25 1.817 0.939 2.715 0.2973 0.7970 0.8815 9SOL HW1 26 1.786 0.924 2.621 0.7388 0.2704 0.8152 9SOL HW2 27 1.791 0.861 2.772 1.4360 0.3533 0.8294 10SOL OW 28 1.567 0.198 2.706 -0.3046 -0.2573 -0.6652 10SOL HW1 29 1.549 0.250 2.622 0.8643 -0.0528 -0.8204 10SOL HW2 30 1.659 0.157 2.700 -0.2736 -0.3857 0.4436 11SOL OW 31 2.403 1.745 2.614 0.3263 0.0195 0.8663 11SOL HW1 32 2.309 1.720 2.590 -0.0698 0.8347 1.5319 11SOL HW2 33 2.464 1.719 2.540 -0.7141 1.4665 -0.5679 12SOL OW 34 2.148 1.428 2.817 -0.4371 0.4701 -0.2720 12SOL HW1 35 2.194 1.377 2.890 0.6656 -0.1300 -1.3334 12SOL HW2 36 2.053 1.444 2.842 -0.0313 0.4729 1.3730 13SOL OW 37 1.925 1.599 1.329 0.0416 0.2786 0.1166 13SOL HW1 38 1.964 1.632 1.243 0.3564 -0.5381 -0.0615 13SOL HW2 39 1.842 1.547 1.309 -0.3848 0.8449 0.3858 14SOL OW 40 1.639 1.044 0.816 0.8920 0.1736 0.1149 14SOL HW1 41 1.669 1.138 0.800 0.7853 0.0032 -1.1998 14SOL HW2 42 1.687 0.982 0.754 0.1243 -0.4936 0.1628 15SOL OW 43 1.904 1.892 1.705 0.2712 -0.6282 0.0821 15SOL HW1 44 1.805 1.876 1.716 -0.4498 2.1262 -1.4446 15SOL HW2 45 1.932 1.865 1.612 0.4341 0.6196 -0.2478 16SOL OW 46 1.356 0.239 1.551 0.3086 -0.6438 0.0839 16SOL HW1 47 1.273 0.246 1.496 0.2801 1.3512 0.3225 16SOL HW2 48 1.354 0.153 1.603 -1.2783 -0.9346 -0.4068 17SOL OW 49 2.677 0.457 2.402 -0.8119 -0.2882 -0.4194 17SOL HW1 50 2.702 0.506 2.319 -1.6274 -1.6332 -1.5101 17SOL HW2 51 2.698 0.360 2.391 -0.1550 -0.3669 1.2885 18SOL OW 52 1.432 2.816 1.302 -0.2760 -0.3364 0.5007 18SOL HW1 53 1.446 2.914 1.319 -2.1137 0.2182 -0.8721 18SOL HW2 54 1.512 2.779 1.254 -0.2519 0.8972 -0.4524 19SOL OW 55 2.402 0.487 2.448 0.1482 -0.2774 -0.1254 19SOL HW1 56 2.382 0.570 2.395 0.9683 -0.2036 -0.3485 19SOL HW2 57 2.501 0.483 2.465 0.1144 -1.2353 -0.1526 20SOL OW 58 2.210 0.277 1.235 0.0164 0.5007 -0.8061 20SOL HW1 59 2.253 0.267 1.145 -0.8260 1.3848 -1.3216 20SOL HW2 60 2.123 0.228 1.237 0.8830 -1.0852 0.1625 21SOL OW 61 1.812 1.090 1.142 -0.0695 0.7777 -0.3529 21SOL HW1 62 1.894 1.055 1.187 -1.5899 -1.7740 0.6612 21SOL HW2 63 1.776 1.020 1.079 -1.8171 1.5574 -0.2706 22SOL OW 64 2.470 1.338 0.400 -0.2538 0.5050 -0.3236 22SOL HW1 65 2.405 1.308 0.469 -0.7932 2.5832 0.1261 22SOL HW2 66 2.438 1.309 0.309 -0.6155 -0.4203 0.0901 23SOL OW 67 1.294 2.653 1.453 0.3199 -0.3179 -0.1996 23SOL HW1 68 1.330 2.713 1.382 -3.1704 0.6939 -1.3495 23SOL HW2 69 1.216 2.698 1.498 -1.4824 -3.3084 -0.0283 24SOL OW 70 2.510 1.562 1.148 0.2015 0.0374 -0.3587 24SOL HW1 71 2.562 1.643 1.121 0.3739 0.0553 0.0265 24SOL HW2 72 2.566 1.504 1.207 0.3784 -0.7896 -1.3265 25SOL OW 73 2.073 0.472 1.091 -0.2424 0.1438 -0.1781 25SOL HW1 74 2.016 0.424 1.024 -1.0081 -0.0045 0.5506 25SOL HW2 75 2.130 0.406 1.140 0.0277 0.2004 -0.4205 26SOL OW 76 1.625 2.708 1.986 -0.3856 0.1236 -0.7379 26SOL HW1 77 1.704 2.685 1.929 0.9305 0.5549 0.8366 26SOL HW2 78 1.596 2.802 1.967 0.7237 0.6359 0.0197 27SOL OW 79 1.694 2.651 0.332 0.2145 0.4334 0.5769 27SOL HW1 80 1.633 2.571 0.335 1.5118 -0.6134 0.1531 27SOL HW2 81 1.699 2.692 0.423 -0.1142 -0.2502 0.9164 28SOL OW 82 2.393 0.734 2.257 -0.2275 0.6468 -0.1802 28SOL HW1 83 2.397 0.744 2.157 0.8102 0.3008 -0.1843 28SOL HW2 84 2.372 0.822 2.298 -2.2077 0.4943 -0.7703 29SOL OW 85 1.800 0.665 2.389 -0.1195 -0.4568 -0.1274 29SOL HW1 86 1.790 0.606 2.469 0.7105 -0.4010 0.0170 29SOL HW2 87 1.776 0.614 2.306 0.6738 -1.0285 -0.0114 30SOL OW 88 2.074 2.621 2.219 0.3712 0.7589 0.2110 30SOL HW1 89 2.021 2.626 2.304 0.8347 -0.6854 0.6174 30SOL HW2 90 2.172 2.615 2.241 0.5415 1.0586 -0.4504 31SOL OW 91 1.917 2.311 2.771 -0.2300 0.1465 -1.1336 31SOL HW1 92 1.958 2.317 2.862 -2.5742 -1.9337 0.2050 31SOL HW2 93 1.960 2.237 2.720 0.0695 0.3318 -1.1551 32SOL OW 94 2.048 1.828 0.795 0.1731 0.2263 0.0568 32SOL HW1 95 2.122 1.895 0.806 0.3429 -0.1300 1.1262 32SOL HW2 96 2.068 1.769 0.717 0.7320 0.4983 -0.0086 33SOL OW 97 1.590 1.399 0.367 -0.4009 -0.1459 0.1144 33SOL HW1 98 1.521 1.328 0.377 -0.7622 0.1651 -0.1083 33SOL HW2 99 1.672 1.361 0.325 -1.6204 0.1367 -2.7839 34SOL OW 100 2.471 2.713 1.787 0.5834 -0.2715 0.6415 34SOL HW1 101 2.567 2.734 1.806 0.8170 -1.9381 1.4353 34SOL HW2 102 2.413 2.784 1.828 1.4397 0.6514 0.3151 35SOL OW 103 1.487 1.061 2.301 0.1056 0.6461 -0.6774 35SOL HW1 104 1.476 1.087 2.396 0.7534 -0.0683 -0.3889 35SOL HW2 105 1.452 1.133 2.241 -0.0123 1.2355 0.0967 36SOL OW 106 2.206 1.128 2.071 -0.1043 0.4702 0.5481 36SOL HW1 107 2.145 1.199 2.035 0.2496 -0.1327 -1.3741 36SOL HW2 108 2.300 1.146 2.042 -0.2332 -1.5846 -1.4601 37SOL OW 109 1.506 2.145 2.027 -0.0060 -0.0893 -0.1762 37SOL HW1 110 1.584 2.207 2.022 -0.6596 0.9474 1.6257 37SOL HW2 111 1.538 2.051 2.016 1.1712 0.4355 -1.6461 38SOL OW 112 1.691 1.771 1.126 0.0930 0.1724 0.3964 38SOL HW1 113 1.741 1.687 1.108 1.0630 0.4512 1.6111 38SOL HW2 114 1.745 1.829 1.188 0.0246 2.2301 -1.3527 39SOL OW 115 2.059 1.727 0.554 -0.3076 -0.4914 0.2837 39SOL HW1 116 1.980 1.773 0.513 1.2683 0.1600 -2.2518 39SOL HW2 117 2.036 1.632 0.574 -2.4126 0.2775 1.8743 40SOL OW 118 1.286 0.994 0.566 0.6400 -0.2381 -0.7876 40SOL HW1 119 1.314 0.930 0.638 0.6199 -0.4398 -0.9588 40SOL HW2 120 1.207 0.956 0.518 0.0004 0.3761 -0.2331 41SOL OW 121 2.710 0.559 1.661 0.2735 0.0959 0.1860 41SOL HW1 122 2.762 0.594 1.583 1.8338 0.8774 1.5000 41SOL HW2 123 2.765 0.490 1.709 -0.5857 -0.2547 0.6888 42SOL OW 124 2.168 1.541 1.490 -0.4625 0.1348 -0.2689 42SOL HW1 125 2.071 1.520 1.479 -0.5535 0.6510 -0.4697 42SOL HW2 126 2.203 1.580 1.405 0.0806 -0.6348 -0.4150 43SOL OW 127 1.473 2.940 2.245 -0.1564 0.2986 -0.3196 43SOL HW1 128 1.555 2.973 2.199 0.1596 0.9428 0.6703 43SOL HW2 129 1.477 2.840 2.253 -0.2996 0.1555 -1.7987 44SOL OW 130 2.079 2.411 1.672 0.2848 -0.3281 -0.4987 44SOL HW1 131 2.095 2.460 1.758 -0.9620 -0.6969 -0.0347 44SOL HW2 132 2.148 2.437 1.605 1.5388 -0.3598 0.7510 45SOL OW 133 1.449 2.412 1.400 -0.0666 -0.1122 0.0075 45SOL HW1 134 1.410 2.501 1.424 -1.1442 -0.9103 1.3921 45SOL HW2 135 1.465 2.408 1.301 0.3533 1.7252 -0.0384 46SOL OW 136 2.260 2.369 2.543 0.1550 -0.4632 0.4674 46SOL HW1 137 2.267 2.278 2.502 0.3773 -0.7693 1.1578 46SOL HW2 138 2.166 2.402 2.534 0.0359 -0.8288 0.3374 47SOL OW 139 2.153 0.542 1.612 -0.3156 0.5095 -0.3967 47SOL HW1 140 2.125 0.579 1.700 0.2198 0.0202 -0.0119 47SOL HW2 141 2.074 0.538 1.550 -1.1264 -0.8922 0.6781 48SOL OW 142 1.633 1.299 2.432 0.0995 -0.4828 0.4736 48SOL HW1 143 1.630 1.288 2.333 0.1329 -2.8511 0.6752 48SOL HW2 144 1.725 1.279 2.466 0.7947 2.7761 0.8205 49SOL OW 145 2.141 1.401 1.198 0.6349 0.4964 0.1264 49SOL HW1 146 2.112 1.448 1.115 0.6990 -0.8076 -0.6516 49SOL HW2 147 2.195 1.464 1.254 -0.8934 1.9515 0.0585 50SOL OW 148 1.847 2.304 0.378 0.3436 -0.7087 0.3364 50SOL HW1 149 1.777 2.339 0.316 -1.1015 -0.0204 2.2776 50SOL HW2 150 1.930 2.358 0.368 -0.1747 -0.0152 -0.3370 51SOL OW 151 2.211 2.081 1.496 0.0250 0.2092 0.3272 51SOL HW1 152 2.118 2.115 1.509 0.7696 2.2710 0.6745 51SOL HW2 153 2.238 2.028 1.576 -0.6741 0.0268 0.4474 52SOL OW 154 1.660 2.903 0.163 -0.3358 -0.3642 0.0644 52SOL HW1 155 1.658 2.907 0.063 1.0428 -0.8104 0.0092 52SOL HW2 156 1.651 2.808 0.194 0.3744 -0.3510 0.3250 53SOL OW 157 2.325 1.794 0.536 -0.4324 0.1812 -0.5985 53SOL HW1 158 2.381 1.720 0.499 -0.6762 -0.5207 0.3981 53SOL HW2 159 2.228 1.769 0.531 -0.4890 0.2200 0.1689 54SOL OW 160 1.488 0.735 1.579 0.3419 0.4725 0.9173 54SOL HW1 161 1.449 0.822 1.548 0.7164 0.6925 1.0535 54SOL HW2 162 1.455 0.661 1.521 0.1854 0.7356 0.6671 55SOL OW 163 2.218 2.069 0.912 -0.1199 0.5362 -0.6645 55SOL HW1 164 2.292 2.043 0.974 0.2951 1.7470 -0.6123 55SOL HW2 165 2.135 2.086 0.965 -0.3943 -0.6274 -0.7013 56SOL OW 166 2.397 0.107 2.549 0.7043 0.4011 -0.4183 56SOL HW1 167 2.484 0.066 2.524 0.3011 0.2266 -1.5967 56SOL HW2 168 2.413 0.199 2.586 1.3912 0.2862 -0.4173 57SOL OW 169 1.540 2.487 2.129 0.2685 -0.1448 -0.8806 57SOL HW1 170 1.562 2.562 2.066 -0.9099 0.8769 -0.1149 57SOL HW2 171 1.523 2.404 2.076 -1.8747 0.9566 -2.0620 58SOL OW 172 2.008 0.934 0.760 -0.6288 -0.7566 0.1847 58SOL HW1 173 1.977 0.888 0.843 -0.2909 0.9987 1.3411 58SOL HW2 174 1.940 0.921 0.688 -1.1147 -2.0053 0.8408 59SOL OW 175 2.405 0.700 0.123 -1.0499 0.1987 0.0959 59SOL HW1 176 2.412 0.766 0.048 -1.2208 0.5553 0.3945 59SOL HW2 177 2.491 0.699 0.174 -0.0830 -1.6416 -1.4146 60SOL OW 178 1.780 0.097 1.018 -0.0628 0.3156 0.0186 60SOL HW1 179 1.721 0.137 1.088 0.0589 -1.1051 0.9774 60SOL HW2 180 1.750 0.127 0.927 -3.0615 -1.2561 0.3712 61SOL OW 181 1.500 0.731 0.455 0.1642 0.1213 -0.0613 61SOL HW1 182 1.480 0.734 0.553 1.0167 -0.8167 0.1554 61SOL HW2 183 1.495 0.637 0.423 0.7201 0.3180 -0.7438 62SOL OW 184 1.456 1.880 1.596 0.0344 0.3461 0.2249 62SOL HW1 185 1.503 1.939 1.530 -1.0079 0.6613 -0.2611 62SOL HW2 186 1.439 1.790 1.554 -0.5185 0.5056 0.1005 63SOL OW 187 1.944 2.972 2.292 0.5152 -0.4628 -0.0811 63SOL HW1 188 1.943 2.911 2.213 0.9023 0.4337 -0.7946 63SOL HW2 189 2.037 2.978 2.328 0.3589 -0.7896 0.3824 64SOL OW 190 1.706 2.538 1.749 -0.1210 0.3412 -0.2252 64SOL HW1 191 1.743 2.484 1.825 0.4864 2.3163 0.9858 64SOL HW2 192 1.644 2.482 1.695 0.9429 -1.7072 0.5625 65SOL OW 193 1.889 1.469 2.108 -0.3008 -0.4153 0.1607 65SOL HW1 194 1.898 1.567 2.093 -0.5606 -0.5220 -0.7833 65SOL HW2 195 1.954 1.420 2.049 -0.7704 -0.8367 -0.0187 66SOL OW 196 1.611 1.667 0.297 -0.0248 -0.1681 -0.2340 66SOL HW1 197 1.597 1.584 0.351 1.5942 -0.6405 -0.4862 66SOL HW2 198 1.544 1.669 0.222 -1.7623 0.0989 1.2647 67SOL OW 199 2.197 2.932 1.114 -0.2055 -0.3632 -0.2182 67SOL HW1 200 2.138 3.004 1.150 -0.4379 -0.7743 0.2380 67SOL HW2 201 2.288 2.969 1.095 -0.6936 0.3621 -1.2442 68SOL OW 202 1.951 0.679 2.075 0.1668 0.9043 -0.3523 68SOL HW1 203 1.864 0.676 2.124 0.9391 -0.0069 1.0392 68SOL HW2 204 1.994 0.768 2.091 0.3177 0.6893 0.4704 69SOL OW 205 1.468 0.273 2.430 0.1851 -0.1905 -0.3093 69SOL HW1 206 1.412 0.204 2.385 0.2510 -0.8525 0.6175 69SOL HW2 207 1.559 0.273 2.389 0.6020 -1.5889 0.5664 70SOL OW 208 1.173 2.650 2.908 -0.0198 -0.3575 -0.1852 70SOL HW1 209 1.095 2.589 2.920 0.1219 -0.2279 1.6154 70SOL HW2 210 1.237 2.610 2.842 -0.7206 -1.3329 -0.2868 71SOL OW 211 2.065 2.899 2.600 -0.6373 0.3987 -0.5555 71SOL HW1 212 2.055 2.808 2.559 1.9741 0.1060 -0.6906 71SOL HW2 213 2.102 2.963 2.532 -0.6596 1.0964 0.0735 72SOL OW 214 1.655 1.786 1.755 0.0006 0.1892 0.1945 72SOL HW1 215 1.694 1.699 1.723 0.6715 0.3452 0.5658 72SOL HW2 216 1.572 1.807 1.702 -0.0102 -0.5349 -0.0862 73SOL OW 217 1.765 0.073 1.766 -0.4209 0.2725 -0.1767 73SOL HW1 218 1.780 0.029 1.677 1.0936 1.6959 -0.6855 73SOL HW2 219 1.846 0.125 1.791 -0.8279 -0.0942 2.0815 74SOL OW 220 1.853 1.693 0.117 0.1217 0.0884 0.2979 74SOL HW1 221 1.863 1.786 0.081 -1.4271 0.6808 1.3154 74SOL HW2 222 1.766 1.685 0.165 0.7962 -1.5420 1.3115 75SOL OW 223 2.570 2.575 0.500 -0.1607 0.2261 -0.1800 75SOL HW1 224 2.619 2.599 0.584 1.7057 0.0907 -1.1596 75SOL HW2 225 2.535 2.481 0.508 -0.3014 0.3395 0.5809 76SOL OW 226 1.672 1.313 2.160 0.3039 0.1371 0.3767 76SOL HW1 227 1.716 1.223 2.170 0.7239 0.2271 -0.5926 76SOL HW2 228 1.742 1.384 2.156 -0.0431 0.6177 1.9001 77SOL OW 229 1.705 0.778 1.725 -0.5223 0.0739 -0.1615 77SOL HW1 230 1.630 0.757 1.663 -0.4444 2.2022 -1.0543 77SOL HW2 231 1.689 0.867 1.768 1.7517 0.8865 -0.8548 78SOL OW 232 2.762 2.705 2.092 -0.2895 -0.3106 -0.0672 78SOL HW1 233 2.835 2.637 2.085 0.2660 0.2569 0.1623 78SOL HW2 234 2.673 2.659 2.085 0.0705 -1.1148 0.5081 79SOL OW 235 2.198 2.206 1.948 -0.7016 -0.5510 -0.1290 79SOL HW1 236 2.218 2.275 1.878 0.3703 -1.7478 -1.0508 79SOL HW2 237 2.221 2.243 2.038 -1.9923 0.9746 -0.3867 80SOL OW 238 2.051 1.658 1.063 -0.3378 0.2026 -0.1952 80SOL HW1 239 1.972 1.631 1.008 -0.5552 0.8787 -0.2258 80SOL HW2 240 2.119 1.703 1.005 -0.3534 0.4776 -0.0061 81SOL OW 241 2.240 1.396 2.569 -0.4919 -0.2859 -0.1731 81SOL HW1 242 2.206 1.408 2.662 -2.2936 1.4246 -0.9742 81SOL HW2 243 2.223 1.303 2.539 -1.0280 -0.5053 0.7666 82SOL OW 244 1.616 0.041 0.386 -0.2713 -0.3298 0.1738 82SOL HW1 245 1.637 3.006 0.302 -1.0172 -0.1714 -0.1131 82SOL HW2 246 1.624 2.994 0.464 -1.2080 -0.9192 -0.1776 83SOL OW 247 1.829 2.038 0.287 0.2655 0.0798 0.4410 83SOL HW1 248 1.737 2.048 0.249 0.2818 0.2729 0.4505 83SOL HW2 249 1.870 2.128 0.300 -1.2939 0.3861 4.8610 84SOL OW 250 2.120 0.424 0.435 -0.4625 0.4540 -0.8941 84SOL HW1 251 2.192 0.454 0.497 -0.8300 -0.1137 -0.1880 84SOL HW2 252 2.144 0.335 0.396 -0.8748 0.1588 -0.4875 85SOL OW 253 1.426 1.073 1.167 0.2872 -0.0433 0.5103 85SOL HW1 254 1.327 1.084 1.172 0.1925 -0.6304 0.0139 85SOL HW2 255 1.471 1.159 1.193 -0.3414 0.1331 1.0410 86SOL OW 256 1.744 1.763 2.423 0.3246 0.3001 -0.1788 86SOL HW1 257 1.843 1.758 2.408 0.3398 -0.9430 0.2734 86SOL HW2 258 1.719 1.857 2.446 1.0860 1.0879 -2.3260 87SOL OW 259 1.872 0.243 2.340 0.0921 0.2086 -0.2666 87SOL HW1 260 1.893 0.145 2.341 -1.0055 -0.0461 -0.6924 87SOL HW2 261 1.874 0.278 2.434 0.0612 -0.3195 -0.0650 88SOL OW 262 2.130 2.686 0.188 0.5186 0.0789 -0.1396 88SOL HW1 263 2.195 2.637 0.129 1.3245 1.4619 -0.4450 88SOL HW2 264 2.037 2.656 0.167 1.0085 -1.8639 0.2287 89SOL OW 265 1.575 1.651 1.453 -0.2153 -0.4221 -0.0390 89SOL HW1 266 1.585 1.746 1.421 0.1310 -0.8958 -1.3970 89SOL HW2 267 1.631 1.591 1.396 0.3516 -1.3355 1.4353 90SOL OW 268 2.286 1.655 1.273 -0.4092 -0.2058 0.0303 90SOL HW1 269 2.295 1.749 1.306 -1.6456 0.0344 -0.2759 90SOL HW2 270 2.368 1.629 1.223 -0.7653 1.3494 -1.4454 91SOL OW 271 2.055 1.325 1.932 -0.0191 -0.0579 -0.1605 91SOL HW1 272 2.115 1.404 1.937 0.0760 -0.1406 0.0134 91SOL HW2 273 2.019 1.315 1.839 -1.6682 1.3863 0.2678 92SOL OW 274 1.954 1.903 1.186 -0.0053 0.1537 -0.2350 92SOL HW1 275 2.009 1.830 1.145 1.5355 0.9700 0.3003 92SOL HW2 276 1.953 1.982 1.125 -1.1914 -0.0883 -0.5524 93SOL OW 277 1.424 2.516 0.312 0.7247 -0.4247 -0.5993 93SOL HW1 278 1.399 2.590 0.250 2.0935 -0.2409 -0.9579 93SOL HW2 279 1.385 2.430 0.279 -3.2629 0.4401 1.2777 94SOL OW 280 1.455 0.524 3.009 0.6641 -0.2724 0.3206 94SOL HW1 281 1.385 0.495 0.059 1.0694 -0.6703 0.5864 94SOL HW2 282 1.511 0.445 2.983 -0.2493 -0.4041 -1.4636 95SOL OW 283 2.432 1.394 2.358 -0.0407 -0.2745 0.3647 95SOL HW1 284 2.376 1.378 2.276 0.4602 -1.1587 0.1872 95SOL HW2 285 2.372 1.405 2.437 -0.5329 0.5892 -0.1044 96SOL OW 286 1.925 2.091 0.629 0.4492 -0.0456 0.0812 96SOL HW1 287 1.853 2.043 0.678 0.1787 0.2499 -0.0189 96SOL HW2 288 1.919 2.189 0.647 1.2206 -0.0793 0.5747 97SOL OW 289 1.581 2.475 0.843 -0.2157 0.6449 -0.5513 97SOL HW1 290 1.603 2.381 0.819 2.8320 1.5465 -1.7212 97SOL HW2 291 1.547 2.523 0.763 0.4051 1.0937 -0.5536 98SOL OW 292 2.516 1.855 0.285 -0.6172 0.5569 -0.1671 98SOL HW1 293 2.539 1.774 0.340 0.1458 0.6115 -0.3953 98SOL HW2 294 2.483 1.826 0.195 -1.5128 0.4768 0.1787 99SOL OW 295 2.072 2.131 2.648 0.0924 -0.8628 0.2824 99SOL HW1 296 2.020 2.046 2.638 0.0030 -0.7092 -0.6166 99SOL HW2 297 2.159 2.123 2.600 -0.1770 -0.2341 -0.3265 100SOL OW 298 2.280 1.003 1.728 -0.4790 0.1981 0.2221 100SOL HW1 299 2.305 1.094 1.762 0.6242 0.8555 -2.1276 100SOL HW2 300 2.359 0.942 1.734 -0.1717 0.4047 -1.2799 101SOL OW 301 2.168 1.994 2.964 0.1559 0.0535 0.5055 101SOL HW1 302 2.189 1.910 2.914 -3.3488 -1.1120 0.7424 101SOL HW2 303 2.194 1.981 0.045 -0.6177 -0.9087 0.6039 102SOL OW 304 1.692 1.919 1.996 -0.3579 0.0857 0.2564 102SOL HW1 305 1.665 1.858 2.070 0.4227 -0.5039 0.0689 102SOL HW2 306 1.668 1.878 1.908 0.9113 -0.3481 0.0978 103SOL OW 307 1.508 1.108 2.601 -0.0384 0.0135 -0.1907 103SOL HW1 308 1.570 1.042 2.643 -0.4005 -1.1868 -1.4605 103SOL HW2 309 1.562 1.178 2.554 0.3583 -0.2901 -0.1977 104SOL OW 310 1.917 0.479 0.228 -0.7068 -0.2869 -0.4995 104SOL HW1 311 1.830 0.443 0.262 -0.2156 -1.7195 -0.6945 104SOL HW2 312 1.986 0.473 0.301 -1.0608 2.1142 0.1112 105SOL OW 313 2.334 2.675 2.813 0.3358 0.3267 -0.4510 105SOL HW1 314 2.382 2.763 2.812 0.6222 0.2345 1.3285 105SOL HW2 315 2.336 2.638 2.906 -0.8782 -0.9700 -0.9177 106SOL OW 316 1.970 2.228 1.509 0.4568 -0.1336 0.6969 106SOL HW1 317 2.001 2.295 1.576 -0.0024 1.5042 -0.6552 106SOL HW2 318 1.874 2.245 1.487 0.6916 -0.3761 -0.6382 107SOL OW 319 2.326 0.529 0.618 0.3057 -0.0112 -0.1038 107SOL HW1 320 2.299 0.574 0.703 2.1270 -0.1864 0.6140 107SOL HW2 321 2.403 0.578 0.576 1.1062 -1.3553 -0.2876 108SOL OW 322 2.167 1.898 2.120 0.3442 -0.4175 0.1117 108SOL HW1 323 2.222 1.856 2.047 -0.4971 -2.4401 0.5849 108SOL HW2 324 2.092 1.950 2.079 -0.3990 -1.9185 -0.4959 109SOL OW 325 1.749 2.317 1.965 0.5055 0.6392 0.4533 109SOL HW1 326 1.788 2.248 1.905 0.2119 0.5010 0.4235 109SOL HW2 327 1.818 2.344 2.033 0.8477 0.8193 0.0412 110SOL OW 328 1.568 1.431 2.988 -0.0593 -0.8851 0.2533 110SOL HW1 329 1.519 1.359 2.938 1.0188 -0.0151 -2.2052 110SOL HW2 330 1.644 1.391 0.023 0.6792 -1.4926 -1.2909 111SOL OW 331 2.301 0.635 0.866 0.1676 -0.0069 -0.2463 111SOL HW1 332 2.235 0.664 0.935 1.1004 0.5530 0.4450 111SOL HW2 333 2.386 0.607 0.911 0.2978 -1.0270 -1.0955 112SOL OW 334 2.395 0.896 1.429 0.7983 0.0319 -0.3868 112SOL HW1 335 2.367 0.958 1.502 -2.3573 0.2254 -1.6286 112SOL HW2 336 2.386 0.802 1.460 1.7500 0.1090 0.1831 113SOL OW 337 1.937 2.384 2.130 -0.0690 0.3706 -0.0324 113SOL HW1 338 1.946 2.473 2.174 -0.1191 -0.5605 1.9722 113SOL HW2 339 2.015 2.327 2.154 -0.5100 -0.4526 -0.5064 114SOL OW 340 2.284 2.317 2.804 0.2168 0.1190 -0.0904 114SOL HW1 341 2.197 2.268 2.806 0.3867 -0.1893 -0.0616 114SOL HW2 342 2.299 2.357 2.714 -0.0178 0.2887 -0.0534 115SOL OW 343 1.967 0.087 0.588 -0.2856 -0.2697 -0.1780 115SOL HW1 344 1.989 0.115 0.495 1.5908 -1.1964 -0.0634 115SOL HW2 345 2.003 3.011 0.605 -0.4491 -0.0528 1.5179 116SOL OW 346 1.461 1.693 0.084 1.1335 0.2228 0.1165 116SOL HW1 347 1.462 1.594 0.066 1.6485 0.4296 -1.1420 116SOL HW2 348 1.493 1.741 0.002 -2.1165 1.6255 -0.4626 117SOL OW 349 2.536 2.242 0.184 0.3337 -0.8750 0.3805 117SOL HW1 350 2.550 2.204 0.093 1.0767 -0.1100 0.1564 117SOL HW2 351 2.510 2.170 0.247 -0.6598 -1.3412 -0.5311 118SOL OW 352 1.661 2.323 0.154 -0.2241 -0.0363 0.0081 118SOL HW1 353 1.673 2.386 0.078 -1.3084 -0.0699 -0.2120 118SOL HW2 354 1.626 2.236 0.120 0.7465 -0.5741 0.3735 119SOL OW 355 2.122 2.522 1.928 0.3549 0.0069 -0.5823 119SOL HW1 356 2.096 2.509 2.023 -0.3052 0.7050 -0.6564 119SOL HW2 357 2.220 2.544 1.923 1.2267 -3.2496 -0.3575 120SOL OW 358 1.599 0.547 1.860 -0.5284 -0.0842 -0.0823 120SOL HW1 359 1.563 0.470 1.807 -0.8340 -0.6649 0.9441 120SOL HW2 360 1.629 0.619 1.798 -2.5737 0.0283 -1.0308 121SOL OW 361 2.410 1.064 1.094 0.3075 -0.2736 -0.3043 121SOL HW1 362 2.440 1.040 1.186 0.8162 -0.1328 -0.4309 121SOL HW2 363 2.474 1.026 1.027 -0.1684 -0.5471 -0.6112 122SOL OW 364 1.969 1.207 0.504 0.5294 0.4899 -0.3756 122SOL HW1 365 2.000 1.202 0.599 -0.2109 0.7583 -0.1165 122SOL HW2 366 2.004 1.128 0.453 0.7961 0.2624 0.1600 123SOL OW 367 1.965 1.474 0.631 -0.3215 -0.6181 -0.1486 123SOL HW1 368 1.983 1.384 0.590 0.7560 0.4870 -2.2881 123SOL HW2 369 1.872 1.502 0.610 -0.2384 -0.6831 -0.6098 124SOL OW 370 2.194 2.133 2.391 -0.5455 -0.2454 0.0345 124SOL HW1 371 2.102 2.127 2.354 -1.1664 -1.0799 1.6288 124SOL HW2 372 2.234 2.042 2.398 -0.4864 -0.1401 1.4250 125SOL OW 373 1.675 0.625 2.119 -0.4228 0.1916 -0.3427 125SOL HW1 374 1.632 0.715 2.129 -0.1818 0.6596 -2.8744 125SOL HW2 375 1.631 0.575 2.045 0.9737 -0.8387 -0.5163 126SOL OW 376 2.442 2.090 1.860 -0.1469 -0.1407 -0.1991 126SOL HW1 377 2.377 2.131 1.924 0.1045 -0.6937 0.4121 126SOL HW2 378 2.423 2.124 1.768 0.0751 1.3764 0.2891 127SOL OW 379 1.612 1.742 2.190 0.5309 -0.5783 0.2820 127SOL HW1 380 1.534 1.679 2.186 0.1510 -0.1137 0.2185 127SOL HW2 381 1.664 1.725 2.273 0.8782 -1.4894 -0.1097 128SOL OW 382 2.569 0.887 1.675 0.5700 0.3023 0.1213 128SOL HW1 383 2.654 0.879 1.727 1.3073 -0.5678 -1.1555 128SOL HW2 384 2.591 0.902 1.578 -0.7503 1.8526 0.0204 129SOL OW 385 2.660 1.786 1.122 -0.8103 0.1874 -0.2225 129SOL HW1 386 2.659 1.788 1.022 -3.1452 1.0324 -0.2464 129SOL HW2 387 2.684 1.877 1.156 0.9811 -0.3446 0.0452 130SOL OW 388 1.695 1.544 2.572 -0.0724 -0.3121 -0.4968 130SOL HW1 389 1.705 1.610 2.498 -2.5597 0.0205 -0.6511 130SOL HW2 390 1.690 1.452 2.535 0.8247 -0.3471 -0.5322 131SOL OW 391 2.197 1.977 0.215 0.0622 0.2432 -0.0378 131SOL HW1 392 2.227 1.884 0.236 1.0662 0.1742 -1.5962 131SOL HW2 393 2.146 2.014 0.292 -2.1137 -2.3065 -0.1274 132SOL OW 394 2.530 1.146 2.274 -0.2228 -0.0902 -0.1932 132SOL HW1 395 2.474 1.094 2.339 -0.6713 -0.3447 -0.7705 132SOL HW2 396 2.543 1.239 2.308 3.1027 -1.2922 2.3672 133SOL OW 397 1.516 2.649 2.827 -0.3515 0.4020 0.1001 133SOL HW1 398 1.457 2.626 2.750 -0.0710 0.5138 -0.1515 133SOL HW2 399 1.486 2.735 2.868 -1.2989 -0.2928 0.9376 134SOL OW 400 1.369 2.633 2.264 -0.2720 -0.7143 -0.3544 134SOL HW1 401 1.455 2.586 2.246 0.5374 0.2266 0.8694 134SOL HW2 402 1.292 2.574 2.238 0.6989 -2.3311 0.3162 135SOL OW 403 1.802 0.776 0.356 -0.2572 -0.1250 0.3750 135SOL HW1 404 1.708 0.810 0.355 -0.9425 -1.8865 0.2498 135SOL HW2 405 1.840 0.779 0.264 -0.2013 0.5459 0.4172 136SOL OW 406 1.876 2.587 0.131 0.0636 -0.1747 -0.7952 136SOL HW1 407 1.810 2.534 0.078 -0.0761 -1.8208 0.9280 136SOL HW2 408 1.827 2.651 0.190 0.0461 -0.6693 -0.2682 137SOL OW 409 2.034 1.524 0.214 -0.3557 0.2005 0.2357 137SOL HW1 410 2.126 1.562 0.220 -0.4386 0.2476 1.7152 137SOL HW2 411 1.970 1.595 0.185 0.1667 -0.0185 -1.5225 138SOL OW 412 1.786 1.829 0.483 -0.2050 -0.3420 -0.4550 138SOL HW1 413 1.745 1.771 0.412 0.1762 -0.3526 -0.6676 138SOL HW2 414 1.817 1.915 0.441 0.1673 -0.4164 -0.3303 139SOL OW 415 1.798 1.555 0.933 0.0749 -0.0389 0.4335 139SOL HW1 416 1.824 1.476 0.988 -1.6436 -1.5776 -0.8442 139SOL HW2 417 1.803 1.531 0.836 -3.2505 0.3932 0.0548 140SOL OW 418 2.217 2.371 2.240 -0.1768 0.3557 -0.0388 140SOL HW1 419 2.225 2.289 2.298 -0.2837 1.6467 1.8992 140SOL HW2 420 2.293 2.433 2.260 0.2303 0.5015 -1.9177 141SOL OW 421 1.642 1.041 0.031 0.0608 0.4016 0.0699 141SOL HW1 422 1.605 0.948 0.030 0.5897 0.1882 -0.2363 141SOL HW2 423 1.589 1.099 2.984 1.0532 -0.2395 -1.4562 142SOL OW 424 2.418 0.006 0.523 -0.0949 -0.0854 -0.3094 142SOL HW1 425 2.358 0.021 0.601 -0.4988 -0.0015 -0.6308 142SOL HW2 426 2.466 0.091 0.501 0.8020 -0.3681 0.4791 143SOL OW 427 2.460 0.822 0.530 0.1329 0.1227 0.3050 143SOL HW1 428 2.389 0.892 0.543 0.4210 0.0406 2.7614 143SOL HW2 429 2.496 0.794 0.619 1.9728 -1.1886 -0.7834 144SOL OW 430 2.467 0.735 1.981 0.2594 -0.3636 -0.3731 144SOL HW1 431 2.371 0.751 1.957 -0.5885 -2.2242 1.4525 144SOL HW2 432 2.518 0.821 1.972 -1.4650 0.6000 -1.7226 145SOL OW 433 2.590 2.127 1.243 0.4805 0.1550 0.4038 145SOL HW1 434 2.570 2.225 1.240 -1.3010 -0.2001 -3.0064 145SOL HW2 435 2.550 2.088 1.326 1.3813 2.2761 1.9318 146SOL OW 436 2.341 1.258 0.614 0.7128 0.3683 -0.5988 146SOL HW1 437 2.300 1.333 0.666 0.7633 1.6413 -2.3300 146SOL HW2 438 2.287 1.175 0.628 -1.2338 1.4803 -1.1215 147SOL OW 439 1.389 2.148 1.771 -0.3761 0.3862 0.5864 147SOL HW1 440 1.412 2.173 1.865 0.3426 0.2181 0.4614 147SOL HW2 441 1.360 2.052 1.768 0.3582 0.1628 0.5225 148SOL OW 442 1.848 3.009 1.392 -0.1763 -0.2143 -0.4130 148SOL HW1 443 1.864 2.949 1.470 1.2661 1.1880 0.4088 148SOL HW2 444 1.750 0.013 1.385 -0.4886 -1.4496 0.1805 149SOL OW 445 1.213 2.963 2.540 0.5435 -0.3099 -0.3132 149SOL HW1 446 1.221 3.015 2.455 0.6556 0.0922 -0.0602 149SOL HW2 447 1.129 2.990 2.588 1.5845 1.1065 0.7861 150SOL OW 448 2.578 1.623 0.456 0.2668 -0.3418 -0.2100 150SOL HW1 449 2.527 1.558 0.400 -0.8523 0.4281 -0.1249 150SOL HW2 450 2.587 1.588 0.549 1.6761 -1.3900 -0.7180 151SOL OW 451 2.252 0.025 0.738 0.0998 0.2141 0.0921 151SOL HW1 452 2.175 2.999 0.786 -0.5165 -0.7389 -1.6379 151SOL HW2 453 2.278 0.111 0.784 -1.2410 -0.0141 1.3515 152SOL OW 454 2.126 1.134 2.326 0.0847 0.2104 0.0662 152SOL HW1 455 2.180 1.162 2.247 -0.8186 1.1340 -0.2540 152SOL HW2 456 2.145 1.196 2.403 -0.8996 0.8973 -0.2205 153SOL OW 457 1.615 2.729 2.507 -0.8495 0.0528 -0.0486 153SOL HW1 458 1.658 2.700 2.593 -1.6934 2.4129 1.2561 153SOL HW2 459 1.516 2.733 2.520 -1.0671 -0.3423 -1.4288 154SOL OW 460 1.612 2.671 1.166 -0.5368 0.2066 -0.2600 154SOL HW1 461 1.691 2.632 1.213 0.1275 0.5026 -1.1237 154SOL HW2 462 1.545 2.599 1.148 0.2464 -0.3603 -0.9640 155SOL OW 463 1.665 2.025 2.467 0.1827 0.0241 -0.0263 155SOL HW1 464 1.655 2.087 2.544 -1.9595 -1.2240 0.7622 155SOL HW2 465 1.622 2.065 2.386 -1.7339 -0.6373 0.6305 156SOL OW 466 2.409 2.600 2.571 -0.1148 0.1984 0.6594 156SOL HW1 467 2.391 2.631 2.664 -0.6554 0.2339 0.5431 156SOL HW2 468 2.356 2.518 2.552 0.3854 -0.1037 0.5526 157SOL OW 469 1.618 1.114 1.525 0.5136 -0.1494 -0.0094 157SOL HW1 470 1.666 1.077 1.605 0.2521 -0.8224 -0.1587 157SOL HW2 471 1.557 1.188 1.554 1.3069 0.4116 0.2428 158SOL OW 472 1.490 1.187 2.870 0.0764 0.3449 -0.5498 158SOL HW1 473 1.395 1.191 2.899 0.5069 -1.6625 1.4152 158SOL HW2 474 1.494 1.179 2.770 -1.8491 -0.4035 -0.6109 159SOL OW 475 2.269 0.257 1.902 0.6435 0.3823 0.5411 159SOL HW1 476 2.242 0.337 1.955 -1.0659 -0.2394 0.6982 159SOL HW2 477 2.307 0.286 1.814 -0.5055 1.3822 0.3489 160SOL OW 478 2.408 0.910 2.956 0.5051 0.9169 -0.3172 160SOL HW1 479 2.481 0.972 2.983 -0.1562 0.7721 2.0523 160SOL HW2 480 2.319 0.952 2.978 0.0355 -0.6753 1.0317 161SOL OW 481 2.492 2.408 1.218 -0.3583 -0.0931 0.3414 161SOL HW1 482 2.419 2.387 1.152 0.1398 -1.0552 0.0733 161SOL HW2 483 2.581 2.400 1.172 0.1750 -3.2270 1.6232 162SOL OW 484 1.488 0.470 0.356 0.2364 -0.2408 0.2110 162SOL HW1 485 1.395 0.444 0.330 0.3696 0.7153 -1.3100 162SOL HW2 486 1.554 0.419 0.301 0.6954 -1.8830 2.1743 163SOL OW 487 1.885 1.500 2.944 0.5762 -0.4980 0.8191 163SOL HW1 488 1.862 1.417 2.995 -0.0283 -0.0184 1.3477 163SOL HW2 489 1.876 1.579 3.004 -0.9318 0.1679 -0.2449 164SOL OW 490 2.252 2.276 0.703 -0.5422 0.6262 -0.4935 164SOL HW1 491 2.229 2.216 0.780 -1.8346 -1.0266 -2.0854 164SOL HW2 492 2.195 2.358 0.708 -1.2366 0.1363 -0.1488 165SOL OW 493 1.599 2.042 0.089 0.2140 -0.5804 -0.3437 165SOL HW1 494 1.508 2.007 0.110 -0.6332 0.0893 -2.6318 165SOL HW2 495 1.639 1.989 0.015 1.8554 -1.0604 0.8388 166SOL OW 496 1.926 2.180 1.796 -0.0850 0.2151 -0.3752 166SOL HW1 497 1.964 2.273 1.792 1.6749 -0.4021 0.6851 166SOL HW2 498 1.975 2.121 1.732 -0.9039 -0.0868 -0.7318 167SOL OW 499 2.598 2.512 0.235 0.6061 -0.0508 0.3890 167SOL HW1 500 2.590 2.414 0.215 -0.1154 0.4530 -2.1019 167SOL HW2 501 2.575 2.528 0.331 0.1403 -2.2530 0.6999 168SOL OW 502 2.285 1.713 2.861 -0.0341 -0.3671 -0.2549 168SOL HW1 503 2.234 1.631 2.836 -1.2654 1.1339 -3.0847 168SOL HW2 504 2.341 1.742 2.784 -0.0282 1.7394 0.4891 169SOL OW 505 1.736 2.452 2.957 -0.6483 -0.6278 0.1081 169SOL HW1 506 1.801 2.419 2.889 0.7933 -0.7056 1.4658 169SOL HW2 507 1.653 2.486 2.911 0.5472 -0.0236 -1.7117 170SOL OW 508 1.991 2.380 2.477 0.2583 -0.0369 -0.0779 170SOL HW1 509 1.921 2.374 2.548 1.0687 2.0476 0.9876 170SOL HW2 510 1.961 2.329 2.396 -0.2257 -3.4350 2.0653 171SOL OW 511 2.621 0.760 0.797 -0.4017 0.3028 0.4541 171SOL HW1 512 2.598 0.700 0.874 -0.4385 0.7012 0.7541 171SOL HW2 513 2.642 0.704 0.717 -0.1862 -0.1191 0.8013 172SOL OW 514 1.766 1.548 1.669 0.3608 0.1762 -0.2016 172SOL HW1 515 1.807 1.458 1.686 0.2091 0.2591 0.6532 172SOL HW2 516 1.748 1.558 1.571 -0.3134 -1.0327 -0.2275 173SOL OW 517 1.509 2.547 0.600 0.1287 -0.5372 0.3854 173SOL HW1 518 1.485 2.515 0.509 -0.8615 -0.8382 0.7406 173SOL HW2 519 1.574 2.623 0.592 0.0566 -0.5611 -0.5684 174SOL OW 520 2.113 0.256 2.744 0.4410 -0.2720 0.4750 174SOL HW1 521 2.089 0.160 2.761 1.9587 -0.4916 1.5894 174SOL HW2 522 2.212 0.265 2.738 0.2854 1.0800 -0.7655 175SOL OW 523 2.332 2.517 0.014 0.0689 0.0954 -0.4392 175SOL HW1 524 2.408 2.519 0.079 0.4492 2.0965 -0.8626 175SOL HW2 525 2.331 2.430 2.981 2.0893 0.0133 -0.4101 176SOL OW 526 1.287 2.960 0.056 0.0527 -0.3458 -0.0620 176SOL HW1 527 1.197 2.918 0.043 1.7379 -4.4742 -0.0921 176SOL HW2 528 1.333 2.967 2.983 0.7771 -1.0205 0.2464 177SOL OW 529 1.483 2.437 1.096 -0.2533 0.1583 0.2722 177SOL HW1 530 1.479 2.464 0.999 -2.3846 -1.5872 -0.1919 177SOL HW2 531 1.457 2.341 1.105 -0.9420 0.5214 2.6864 178SOL OW 532 2.025 0.148 0.330 -0.9875 -0.2174 -0.0675 178SOL HW1 533 1.989 0.176 0.241 1.5628 1.9137 -0.5622 178SOL HW2 534 2.081 0.065 0.318 -1.6392 -0.6498 -0.1905 179SOL OW 535 1.846 0.620 1.172 0.0794 0.1540 -0.6748 179SOL HW1 536 1.754 0.583 1.165 0.6328 -1.2454 -0.7898 179SOL HW2 537 1.912 0.552 1.140 1.5254 -0.5646 3.2535 180SOL OW 538 1.686 2.167 2.706 -0.0699 0.7441 0.3297 180SOL HW1 539 1.682 2.073 2.742 0.0675 1.2184 1.6466 180SOL HW2 540 1.775 2.206 2.725 -0.2838 1.3023 0.1900 181SOL OW 541 2.463 1.979 2.727 -0.1442 -0.3264 -0.5144 181SOL HW1 542 2.449 1.897 2.671 -0.0486 -0.7747 0.1136 181SOL HW2 543 2.375 2.010 2.763 -0.2250 0.0460 -1.0209 182SOL OW 544 2.055 2.600 2.751 0.6340 0.4386 0.0027 182SOL HW1 545 2.140 2.652 2.744 1.0079 -0.0185 1.0122 182SOL HW2 546 2.057 2.542 2.833 0.0437 -0.8407 -0.8522 183SOL OW 547 2.087 1.252 1.422 0.1369 -0.0843 -0.3611 183SOL HW1 548 2.072 1.161 1.385 0.6269 0.2881 -1.5398 183SOL HW2 549 2.109 1.315 1.347 -2.5763 1.5362 0.0874 184SOL OW 550 1.921 2.854 1.603 -0.2830 0.1170 0.4145 184SOL HW1 551 1.894 2.761 1.578 -0.6584 -0.2072 1.9686 184SOL HW2 552 1.935 2.860 1.701 2.1828 1.1151 0.0634 185SOL OW 553 1.574 0.315 1.689 -0.0163 0.4347 -0.3703 185SOL HW1 554 1.491 0.305 1.635 -0.0063 -2.6068 0.0111 185SOL HW2 555 1.594 0.229 1.737 0.5608 2.5535 3.6655 186SOL OW 556 2.157 2.000 1.769 -0.1076 -0.8537 0.1117 186SOL HW1 557 2.147 2.073 1.836 -0.5296 -0.1486 -0.6885 186SOL HW2 558 2.074 1.944 1.767 -0.2978 -0.5660 -0.1654 187SOL OW 559 1.587 1.690 2.839 0.0243 0.0987 0.6078 187SOL HW1 560 1.606 1.606 2.890 -0.4333 -0.1919 0.3044 187SOL HW2 561 1.591 1.671 2.741 0.7512 0.6243 0.5306 188SOL OW 562 1.681 1.486 1.247 0.0099 -0.2188 0.3482 188SOL HW1 563 1.679 1.491 1.147 -3.6583 -1.3907 0.1893 188SOL HW2 564 1.660 1.392 1.275 -2.0102 0.6867 2.1336 189SOL OW 565 1.899 1.288 2.504 -0.3910 0.2270 0.6691 189SOL HW1 566 1.938 1.363 2.451 0.1249 -0.4870 0.0199 189SOL HW2 567 1.973 1.229 2.537 -0.9084 -1.3306 -0.8451 190SOL OW 568 2.377 0.641 1.545 -0.5857 -0.3107 -0.1038 190SOL HW1 569 2.287 0.597 1.555 0.1266 -1.9934 -0.6567 190SOL HW2 570 2.425 0.637 1.633 -2.0843 3.2346 1.0641 191SOL OW 571 1.688 2.207 0.846 0.1996 0.0346 0.5197 191SOL HW1 572 1.735 2.248 0.924 0.0422 1.0560 0.0940 191SOL HW2 573 1.665 2.112 0.867 0.1612 0.2939 1.7030 192SOL OW 574 2.617 2.906 2.285 0.7652 -0.0474 -0.3428 192SOL HW1 575 2.593 2.895 2.381 0.0577 -2.0144 -0.6950 192SOL HW2 576 2.675 2.830 2.256 0.5058 0.2030 -1.5908 193SOL OW 577 2.396 2.775 0.400 -0.1855 0.0614 -0.1339 193SOL HW1 578 2.403 2.860 0.454 -0.6577 -1.0671 1.8221 193SOL HW2 579 2.450 2.704 0.445 -2.1339 -1.4421 -0.0519 194SOL OW 580 1.550 0.873 1.335 -0.3979 -0.0638 0.3219 194SOL HW1 581 1.496 0.940 1.284 0.9913 1.9174 1.2991 194SOL HW2 582 1.601 0.920 1.407 -0.3793 -2.4148 1.9407 195SOL OW 583 1.784 1.035 1.755 -0.3669 0.5731 0.4578 195SOL HW1 584 1.788 1.036 1.855 3.0017 -1.4875 0.4937 195SOL HW2 585 1.867 0.993 1.718 -1.9607 0.2342 -3.2305 196SOL OW 586 1.926 1.968 0.039 -0.1721 0.5585 0.5460 196SOL HW1 587 2.013 1.985 3.009 -0.7169 1.3651 -0.2283 196SOL HW2 588 1.928 2.002 0.133 0.5333 0.0357 0.7263 197SOL OW 589 2.283 2.777 1.336 0.3331 0.0156 -0.6439 197SOL HW1 590 2.272 2.799 1.239 1.8113 -0.7904 -1.0223 197SOL HW2 591 2.378 2.789 1.363 0.6003 -2.5982 -0.0735 198SOL OW 592 2.402 1.296 0.139 0.0829 0.2863 -0.4575 198SOL HW1 593 2.306 1.294 0.112 0.3730 0.7342 -1.5558 198SOL HW2 594 2.448 1.213 0.107 0.4093 0.7804 -1.2883 199SOL OW 595 1.518 0.862 0.965 -0.2412 0.1044 -0.1811 199SOL HW1 596 1.582 0.921 0.915 -0.0936 1.0077 1.0152 199SOL HW2 597 1.478 0.914 1.041 -1.1313 -0.9548 0.0947 200SOL OW 598 1.489 2.323 2.580 0.3713 -0.1005 -0.7998 200SOL HW1 599 1.553 2.280 2.644 -1.3355 -1.3594 0.1500 200SOL HW2 600 1.498 2.279 2.490 0.5950 -0.5173 -0.5777 201SOL OW 601 2.197 0.923 1.038 0.0153 -0.3933 0.1557 201SOL HW1 602 2.285 0.970 1.033 1.2655 -2.7547 -2.4096 201SOL HW2 603 2.209 0.834 1.080 -1.0067 -0.9589 -0.6999 202SOL OW 604 1.403 0.148 0.197 0.1495 0.1526 -0.0918 202SOL HW1 605 1.358 0.073 0.149 -0.1443 -1.0687 1.9977 202SOL HW2 606 1.465 0.112 0.267 -0.6544 1.8302 1.5768 203SOL OW 607 2.594 1.205 0.679 0.3709 0.4265 0.4663 203SOL HW1 608 2.508 1.231 0.636 -0.0672 -0.3874 0.8319 203SOL HW2 609 2.662 1.184 0.608 0.5316 1.8383 0.1684 204SOL OW 610 1.805 2.650 2.705 0.3969 -0.1322 -0.2175 204SOL HW1 611 1.759 2.650 2.795 1.6095 0.0473 0.4234 204SOL HW2 612 1.903 2.637 2.718 0.7397 0.9954 -1.4443 205SOL OW 613 1.332 2.693 0.130 0.4286 0.2297 0.3325 205SOL HW1 614 1.316 2.792 0.133 1.2791 0.4197 -0.8531 205SOL HW2 615 1.295 2.655 0.045 1.4683 -0.2110 0.0666 206SOL OW 616 2.044 0.950 0.347 0.3741 0.1824 -0.1447 206SOL HW1 617 1.951 0.918 0.363 0.2734 0.3823 -0.3171 206SOL HW2 618 2.106 0.872 0.337 0.2680 0.0532 0.2302 207SOL OW 619 1.987 2.758 0.581 -0.3767 0.3054 0.4468 207SOL HW1 620 2.025 2.788 0.493 -2.4639 -0.2281 -0.7209 207SOL HW2 621 2.016 2.664 0.599 2.9732 1.5105 2.1903 208SOL OW 622 2.552 2.925 0.755 -0.1632 0.3624 0.1663 208SOL HW1 623 2.479 2.948 0.691 0.0162 0.7581 0.0967 208SOL HW2 624 2.577 2.829 0.745 -1.6123 -0.1508 1.1431 209SOL OW 625 1.901 0.581 1.454 -1.1272 0.7008 0.6642 209SOL HW1 626 1.856 0.493 1.468 0.3502 -0.4564 -1.3664 209SOL HW2 627 1.895 0.607 1.357 0.1924 1.8317 0.8509 210SOL OW 628 2.376 0.234 1.029 0.8004 0.3554 -0.0816 210SOL HW1 629 2.343 0.265 0.939 1.3009 -0.4640 -0.5608 210SOL HW2 630 2.460 0.284 1.052 0.5339 0.7451 0.0442 211SOL OW 631 1.536 0.766 0.009 -0.2223 0.4405 -0.1363 211SOL HW1 632 1.490 0.805 0.089 1.9819 -1.0021 1.9760 211SOL HW2 633 1.504 0.673 3.010 0.9454 -0.0693 0.4622 212SOL OW 634 1.412 2.097 1.335 -0.3094 0.5039 -0.0700 212SOL HW1 635 1.348 2.146 1.395 -0.0809 1.0372 -0.2535 212SOL HW2 636 1.506 2.125 1.357 -0.2597 1.2198 -1.1191 213SOL OW 637 1.534 0.524 2.508 0.0807 0.6327 -0.2286 213SOL HW1 638 1.454 0.584 2.509 0.7040 1.4738 -0.2252 213SOL HW2 639 1.511 0.438 2.462 -0.2016 1.7405 -2.2535 214SOL OW 640 2.333 0.976 2.396 -0.1353 -0.2220 -0.1945 214SOL HW1 641 2.247 1.019 2.372 -1.0617 -1.3647 0.9512 214SOL HW2 642 2.328 0.939 2.489 1.1251 -1.4792 -0.5874 215SOL OW 643 2.229 0.691 1.168 0.0757 -0.0431 -0.3855 215SOL HW1 644 2.300 0.654 1.228 -0.6455 0.1857 0.6190 215SOL HW2 645 2.161 0.620 1.149 -0.4257 0.2720 0.1963 216SOL OW 646 1.451 0.896 0.224 0.3384 0.2909 0.1931 216SOL HW1 647 1.407 0.984 0.244 -0.0907 -0.1729 1.3999 216SOL HW2 648 1.449 0.839 0.306 0.9101 -0.7253 -0.4824 217SOL OW 649 2.109 0.893 2.927 -0.2416 0.5070 0.2355 217SOL HW1 650 2.061 0.967 2.879 -2.3482 -0.7425 0.3239 217SOL HW2 651 2.097 0.807 2.878 -0.8283 -0.4462 1.9643 218SOL OW 652 1.938 0.367 0.895 -0.4054 -0.1983 0.1129 218SOL HW1 653 1.890 0.453 0.875 -0.1941 -0.2498 -0.6271 218SOL HW2 654 1.893 0.292 0.847 0.7987 -0.1529 -1.1325 219SOL OW 655 2.043 2.708 1.154 0.1477 0.0162 -0.1954 219SOL HW1 656 1.960 2.759 1.133 0.4937 0.8068 0.3044 219SOL HW2 657 2.121 2.771 1.156 0.4504 -0.3677 1.2963 220SOL OW 658 2.247 1.477 0.712 0.3166 0.2955 -0.1050 220SOL HW1 659 2.154 1.480 0.674 -0.2656 0.4939 1.2862 220SOL HW2 660 2.259 1.552 0.776 0.8850 -0.6861 0.9774 221SOL OW 661 2.686 0.368 0.800 -0.2380 -0.2129 0.4513 221SOL HW1 662 2.669 0.372 0.898 -1.5078 -0.5413 0.2603 221SOL HW2 663 2.722 0.278 0.775 2.9503 0.8078 1.0019 222SOL OW 664 2.726 0.121 0.658 0.5230 0.0834 -0.3615 222SOL HW1 665 2.756 0.095 0.566 2.0509 0.2949 0.0642 222SOL HW2 666 2.689 0.041 0.705 1.9929 -0.5869 -0.3030 223SOL OW 667 2.647 0.967 0.373 -0.1271 -0.0818 -0.1028 223SOL HW1 668 2.680 1.061 0.379 -0.4791 0.0189 0.3826 223SOL HW2 669 2.608 0.940 0.461 1.5695 -1.2992 0.3254 224SOL OW 670 2.573 1.075 0.105 0.0637 0.3125 0.4330 224SOL HW1 671 2.665 1.113 0.103 0.7019 -1.0162 2.2083 224SOL HW2 672 2.563 1.015 0.184 -2.0348 -0.3549 -0.2622 225SOL OW 673 1.664 1.919 1.405 0.2610 -0.1369 0.4788 225SOL HW1 674 1.759 1.891 1.419 0.3471 -1.0309 -1.4879 225SOL HW2 675 1.662 2.000 1.345 -0.2067 0.0364 0.7246 226SOL OW 676 2.252 0.982 0.629 0.3280 0.5444 -0.0833 226SOL HW1 677 2.196 0.967 0.548 0.4585 -2.1983 0.2484 226SOL HW2 678 2.199 0.958 0.711 0.3016 2.9559 0.6971 227SOL OW 679 2.035 2.945 0.890 -0.0987 -0.6194 0.2431 227SOL HW1 680 1.941 2.914 0.883 -0.7110 0.7339 1.7903 227SOL HW2 681 2.076 2.909 0.974 0.8203 -1.2584 -0.4501 228SOL OW 682 1.884 0.876 0.091 0.6687 0.5521 0.2488 228SOL HW1 683 1.962 0.834 0.045 1.3767 2.0404 0.0292 228SOL HW2 684 1.825 0.920 0.024 -0.0524 -0.0486 0.4765 229SOL OW 685 2.252 0.895 2.670 -0.8948 0.2785 -0.0728 229SOL HW1 686 2.210 0.805 2.684 -1.9435 0.8801 0.8744 229SOL HW2 687 2.303 0.921 2.752 -0.7792 0.6437 -0.2562 230SOL OW 688 2.277 1.329 1.646 0.2168 -0.0335 -0.1378 230SOL HW1 689 2.288 1.418 1.601 2.1371 0.0019 0.2866 230SOL HW2 690 2.206 1.277 1.600 -0.5572 1.4907 -0.7534 231SOL OW 691 2.554 2.826 2.555 -0.2930 -0.3414 0.2943 231SOL HW1 692 2.529 2.730 2.564 -0.8723 -0.2336 -0.0849 231SOL HW2 693 2.504 2.880 2.622 1.3217 -0.4967 1.6911 232SOL OW 694 1.983 0.107 1.214 -0.2207 -0.5638 -0.0175 232SOL HW1 695 1.937 0.074 1.296 -1.0003 1.2029 0.2987 232SOL HW2 696 1.921 0.097 1.135 -0.5174 0.2153 0.1050 233SOL OW 697 2.175 2.539 0.952 0.2787 0.0491 0.6805 233SOL HW1 698 2.138 2.599 1.022 -0.4757 1.3679 -0.7868 233SOL HW2 699 2.132 2.559 0.864 0.5209 -2.1789 -0.0191 234SOL OW 700 1.356 2.742 2.525 -0.4651 -0.5624 -0.3506 234SOL HW1 701 1.302 2.823 2.546 0.5707 0.0561 -0.0514 234SOL HW2 702 1.353 2.724 2.426 -1.2382 -0.5646 -0.3341 235SOL OW 703 2.139 2.092 0.449 0.1263 0.3429 0.4256 235SOL HW1 704 2.060 2.056 0.499 1.5950 -2.4306 0.9611 235SOL HW2 705 2.207 2.124 0.515 0.1731 1.1326 0.0064 236SOL OW 706 2.096 0.641 2.821 0.7276 -0.8017 -0.1847 236SOL HW1 707 2.122 0.644 2.724 -0.6207 -2.7100 -0.6591 236SOL HW2 708 2.042 0.559 2.838 1.9790 -1.1698 2.4719 237SOL OW 709 1.276 0.065 2.292 0.0197 -0.6798 0.4281 237SOL HW1 710 1.357 0.014 2.263 0.7429 0.9000 -0.4715 237SOL HW2 711 1.207 0.062 2.220 0.0011 -0.5317 0.4397 238SOL OW 712 1.431 1.153 0.377 -0.3026 0.1272 0.0205 238SOL HW1 713 1.391 1.103 0.454 0.9534 0.9138 1.2444 238SOL HW2 714 1.501 1.097 0.333 0.3700 0.3916 0.7299 239SOL OW 715 1.898 0.144 0.069 0.1721 -0.1180 -0.0475 239SOL HW1 716 1.875 0.059 0.021 0.7331 -0.1195 -0.3274 239SOL HW2 717 1.987 0.176 0.037 0.2744 0.2097 0.5613 240SOL OW 718 1.820 2.346 0.647 -0.1823 0.3743 -0.0996 240SOL HW1 719 1.756 2.284 0.691 1.4772 -1.6070 -0.3282 240SOL HW2 720 1.807 2.343 0.548 0.0014 0.2667 -0.1210 241SOL OW 721 2.635 0.327 1.103 0.2231 0.1673 0.3713 241SOL HW1 722 2.671 0.407 1.151 2.1398 -1.1526 1.2580 241SOL HW2 723 2.657 0.244 1.154 -1.4661 -0.9860 -0.6603 242SOL OW 724 2.543 2.415 0.790 -0.2961 1.0935 0.0754 242SOL HW1 725 2.485 2.389 0.868 0.0963 0.8369 0.2850 242SOL HW2 726 2.513 2.366 0.709 0.5057 -0.1374 0.4904 243SOL OW 727 2.435 0.283 1.400 -0.2793 0.1256 0.1492 243SOL HW1 728 2.420 0.307 1.496 0.3270 1.5511 -0.0801 243SOL HW2 729 2.347 0.283 1.352 -0.3918 1.2762 0.3235 244SOL OW 730 1.738 0.727 2.854 -0.1617 0.5331 -0.0699 244SOL HW1 731 1.672 0.732 2.929 0.9082 2.0283 0.8381 244SOL HW2 732 1.822 0.682 2.886 -0.8947 -2.0022 -1.4046 245SOL OW 733 1.775 0.328 1.476 -0.5940 0.1220 -0.2945 245SOL HW1 734 1.867 0.296 1.497 -0.2897 0.3866 -1.1817 245SOL HW2 735 1.724 0.341 1.561 0.4509 0.7681 0.2560 246SOL OW 736 1.658 2.951 2.899 -0.0977 0.0019 0.5826 246SOL HW1 737 1.734 2.999 2.855 -0.6306 1.6589 1.3993 246SOL HW2 738 1.575 2.962 2.844 -0.3209 0.4225 0.9922 247SOL OW 739 2.016 0.306 2.123 0.3677 0.5430 0.2366 247SOL HW1 740 1.964 0.291 2.207 0.8622 0.3981 0.5289 247SOL HW2 741 2.114 0.298 2.144 0.5350 1.3916 -0.1733 248SOL OW 742 2.201 2.936 0.288 0.1627 -0.2736 -0.3617 248SOL HW1 743 2.163 2.855 0.245 1.8027 -0.7214 -1.0402 248SOL HW2 744 2.257 2.910 0.366 -0.0668 0.2859 -0.0018 249SOL OW 745 1.273 0.394 0.162 0.2935 -0.1965 -0.1493 249SOL HW1 746 1.188 0.407 0.112 -0.9480 -0.5911 1.7293 249SOL HW2 747 1.305 0.300 0.151 0.3379 -0.1310 -0.6066 250SOL OW 748 2.658 0.576 2.068 -0.0548 -0.1242 0.2813 250SOL HW1 749 2.578 0.632 2.049 0.7748 0.4720 -1.6926 250SOL HW2 750 2.737 0.613 2.020 1.8505 0.2787 3.4144 251SOL OW 751 2.200 0.743 0.315 -0.1180 -0.0991 -0.0536 251SOL HW1 752 2.190 0.661 0.371 -0.4841 -0.9832 -1.3432 251SOL HW2 753 2.282 0.733 0.257 -0.6405 0.0573 -0.8322 252SOL OW 754 2.343 0.302 0.780 -0.1417 0.0635 0.2105 252SOL HW1 755 2.434 0.294 0.738 -1.3534 -2.0318 -2.2717 252SOL HW2 756 2.288 0.366 0.727 -0.6955 -0.1132 0.5664 253SOL OW 757 2.508 0.610 1.026 -0.2135 -0.4878 -0.3247 253SOL HW1 758 2.532 0.513 1.029 -0.3000 -0.5597 -1.3855 253SOL HW2 759 2.494 0.644 1.119 0.6424 -1.2769 0.1107 254SOL OW 760 1.749 2.973 2.477 0.1848 -0.0376 -0.1507 254SOL HW1 761 1.822 2.947 2.414 -0.1712 -0.9456 -0.1913 254SOL HW2 762 1.682 2.899 2.484 -1.3373 1.2067 -0.9710 255SOL OW 763 2.501 2.719 1.513 0.2737 0.4847 0.0147 255SOL HW1 764 2.532 2.807 1.477 0.5373 0.5267 0.3318 255SOL HW2 765 2.498 2.723 1.613 0.3247 0.1236 0.0337 256SOL OW 766 2.378 0.354 2.675 0.1807 0.1050 0.0560 256SOL HW1 767 2.413 0.396 2.758 0.0251 -0.4751 0.4212 256SOL HW2 768 2.387 0.418 2.599 1.0906 0.3407 0.3475 257SOL OW 769 2.420 2.453 1.831 0.0270 0.6008 0.2571 257SOL HW1 770 2.424 2.388 1.755 0.7803 0.1223 0.6946 257SOL HW2 771 2.430 2.546 1.795 -2.5584 0.6516 -0.5523 258SOL OW 772 2.124 0.313 0.051 0.1877 0.1253 0.1226 258SOL HW1 773 2.109 0.392 0.110 3.0579 0.5819 0.3881 258SOL HW2 774 2.119 0.341 2.971 1.3083 0.7158 0.2159 259SOL OW 775 2.194 0.536 2.072 0.0916 -0.6117 -0.9691 259SOL HW1 776 2.262 0.605 2.046 0.2999 -0.4843 -0.1319 259SOL HW2 777 2.103 0.576 2.067 0.2744 0.0760 0.4926 260SOL OW 778 1.552 0.669 1.146 0.0272 0.4188 0.1556 260SOL HW1 779 1.535 0.728 1.067 1.1870 1.5602 0.7169 260SOL HW2 780 1.558 0.726 1.229 2.2587 -0.3245 0.5676 261SOL OW 781 1.483 1.390 1.515 -0.4513 -0.0963 0.1477 261SOL HW1 782 1.454 1.485 1.513 -0.5051 -0.0953 0.9250 261SOL HW2 783 1.492 1.356 1.421 1.6065 1.2673 -0.2024 262SOL OW 784 1.989 2.671 2.470 0.0554 -0.7703 -0.3462 262SOL HW1 785 1.906 2.716 2.505 1.1913 0.2188 1.2685 262SOL HW2 786 1.985 2.573 2.491 0.1154 -0.4147 1.5194 263SOL OW 787 1.908 2.798 2.098 -0.0393 -0.7989 -0.3833 263SOL HW1 788 1.819 2.766 2.130 -1.0007 -1.5376 -3.4556 263SOL HW2 789 1.979 2.734 2.129 -0.4195 -0.0193 2.3910 264SOL OW 790 1.627 0.293 2.988 -0.3844 -0.0598 0.0828 264SOL HW1 791 1.598 0.240 2.907 -2.5457 0.2447 0.5881 264SOL HW2 792 1.624 0.234 0.053 -0.5212 0.2279 0.2893 265SOL OW 793 2.452 0.168 2.070 -0.6302 -0.1760 -0.5064 265SOL HW1 794 2.387 0.169 1.994 -2.4015 -0.2993 0.9175 265SOL HW2 795 2.421 0.233 2.140 0.3350 -0.8601 0.5829 266SOL OW 796 2.048 0.802 2.404 0.1150 -0.3379 -0.2619 266SOL HW1 797 1.961 0.754 2.406 0.1903 -0.5055 2.1453 266SOL HW2 798 2.038 0.887 2.351 -1.5549 -0.2709 0.0993 267SOL OW 799 1.565 0.505 0.808 -0.1824 0.1353 -0.2775 267SOL HW1 800 1.579 0.460 0.719 4.1468 -0.6145 0.5955 267SOL HW2 801 1.652 0.535 0.845 -1.6307 -0.5119 4.2637 268SOL OW 802 1.583 2.987 1.944 0.0176 0.0003 -0.4266 268SOL HW1 803 1.641 3.015 1.867 -0.3972 -0.1293 -0.7880 268SOL HW2 804 1.605 0.027 2.024 -0.2120 0.7814 -0.9015 269SOL OW 805 1.544 0.050 1.354 0.3746 0.1160 0.4920 269SOL HW1 806 1.501 0.068 1.443 -2.0460 0.8107 -0.7205 269SOL HW2 807 1.567 0.137 1.311 -0.0430 -0.1386 -0.2605 270SOL OW 808 2.198 0.777 1.898 0.7485 0.1399 0.2690 270SOL HW1 809 2.199 0.862 1.845 0.3761 0.1200 0.2235 270SOL HW2 810 2.107 0.735 1.891 0.5706 0.3329 1.2361 271SOL OW 811 1.740 0.853 0.676 -0.2802 0.5368 0.3220 271SOL HW1 812 1.729 0.776 0.740 -0.4017 1.5980 1.6159 271SOL HW2 813 1.680 0.839 0.597 0.0003 -0.8903 0.3290 272SOL OW 814 2.482 2.455 1.478 -0.0530 0.6078 -0.1770 272SOL HW1 815 2.494 2.440 1.380 1.2633 0.3060 0.0081 272SOL HW2 816 2.511 2.548 1.501 0.4126 0.4156 0.0340 273SOL OW 817 1.696 0.083 2.162 -0.2424 0.3181 -0.0874 273SOL HW1 818 1.673 0.166 2.212 -0.7095 -0.4687 1.0533 273SOL HW2 819 1.763 0.030 2.214 -2.1287 -1.4344 0.7165 274SOL OW 820 1.680 0.901 2.444 0.1673 -0.3265 -0.1175 274SOL HW1 821 1.603 0.919 2.383 0.2793 0.3189 -0.0708 274SOL HW2 822 1.717 0.810 2.425 1.9756 0.8880 -2.9801 275SOL OW 823 2.161 0.628 2.575 0.5102 -0.0834 0.1592 275SOL HW1 824 2.126 0.695 2.510 1.7706 1.0684 0.6388 275SOL HW2 825 2.219 0.562 2.527 0.4228 0.0065 -0.0719 276SOL OW 826 1.628 0.392 0.573 0.3076 -0.1377 0.1309 276SOL HW1 827 1.709 0.441 0.543 0.3686 1.4534 2.5499 276SOL HW2 828 1.558 0.394 0.502 0.2928 3.6462 0.0855 277SOL OW 829 1.811 1.117 2.261 -0.2488 -0.4227 -0.2096 277SOL HW1 830 1.775 1.081 2.348 -1.2265 0.5813 -0.1801 277SOL HW2 831 1.909 1.134 2.271 -0.5025 0.4896 0.9876 278SOL OW 832 2.062 0.241 1.591 -0.1937 0.5891 0.0358 278SOL HW1 833 2.031 0.210 1.681 0.5002 -1.4789 -0.3706 278SOL HW2 834 2.118 0.169 1.549 -0.4414 1.5268 -2.0199 279SOL OW 835 2.603 0.439 0.389 0.1405 0.1780 0.3374 279SOL HW1 836 2.587 0.364 0.325 2.3459 -0.6748 0.6810 279SOL HW2 837 2.612 0.525 0.339 -3.8964 0.6189 0.0415 280SOL OW 838 2.712 0.243 1.452 -0.0143 -0.0314 0.0752 280SOL HW1 839 2.621 0.214 1.423 0.1943 -1.1875 0.5138 280SOL HW2 840 2.751 0.173 1.513 0.4948 1.2162 1.2322 281SOL OW 841 2.372 0.071 1.649 0.5521 -0.3876 -0.5971 281SOL HW1 842 2.353 0.169 1.648 -1.1179 -0.6815 -0.6651 281SOL HW2 843 2.286 0.020 1.641 0.5551 -1.9749 5.1385 282SOL OW 844 2.016 2.898 1.852 -0.3548 -0.1118 0.6953 282SOL HW1 845 2.022 2.998 1.861 0.9445 -0.2861 2.5575 282SOL HW2 846 2.004 2.858 1.943 -0.5713 -1.6756 0.0025 283SOL OW 847 1.866 0.561 0.525 -0.2225 -0.1545 -0.1620 283SOL HW1 848 1.847 0.627 0.451 -0.9252 -0.5710 -0.3615 283SOL HW2 849 1.959 0.525 0.514 -0.1100 0.2279 -0.4997 284SOL OW 850 2.514 2.956 1.353 -0.2848 0.0288 0.5900 284SOL HW1 851 2.562 2.947 1.265 -0.5428 -0.7084 0.5208 284SOL HW2 852 2.474 0.032 1.359 0.0977 0.2328 0.1236 285SOL OW 853 1.743 1.278 0.814 -0.5613 -0.3022 -0.4555 285SOL HW1 854 1.840 1.256 0.819 -0.1659 1.4513 0.3614 285SOL HW2 855 1.731 1.363 0.762 -1.1386 2.0021 3.0757 286SOL OW 856 1.679 0.246 1.221 0.3226 -0.2889 0.1690 286SOL HW1 857 1.717 0.311 1.288 1.7895 -0.5348 -0.3763 286SOL HW2 858 1.605 0.289 1.170 1.4946 1.1045 -0.4180 287SOL OW 859 2.308 0.148 0.170 0.0114 0.0067 0.0144 287SOL HW1 860 2.272 0.068 0.218 -0.1492 -0.3023 -0.6232 287SOL HW2 861 2.233 0.209 0.147 0.2759 1.1302 1.8897 288SOL OW 862 1.945 2.143 2.328 0.4469 0.1372 0.3579 288SOL HW1 863 1.935 2.145 2.229 0.5912 1.1248 0.3560 288SOL HW2 864 1.872 2.088 2.368 -0.5977 1.0964 -0.1805 289SOL OW 865 1.565 2.231 2.281 0.1431 0.4047 -0.2048 289SOL HW1 866 1.605 2.319 2.254 1.5209 -0.2238 -0.2895 289SOL HW2 867 1.520 2.189 2.202 -1.3716 1.4311 0.0533 290SOL OW 868 1.651 0.372 2.233 0.0298 0.4714 0.4461 290SOL HW1 869 1.656 0.446 2.165 -0.6621 -0.4318 -0.6268 290SOL HW2 870 1.743 0.335 2.248 0.1255 0.2838 -0.4826 291SOL OW 871 2.607 2.945 1.938 0.2172 -0.2065 -0.4034 291SOL HW1 872 2.677 2.914 2.002 -1.0767 -1.5883 0.4403 291SOL HW2 873 2.553 0.002 1.981 0.5888 0.2629 -0.7211 292SOL OW 874 1.753 0.999 2.032 0.4284 -0.7547 -0.4726 292SOL HW1 875 1.758 1.058 2.112 -2.0054 0.4919 -1.1510 292SOL HW2 876 1.683 0.929 2.047 -1.2886 0.5259 -2.0513 293SOL OW 877 1.949 0.781 0.983 0.5702 -0.3359 -0.2598 293SOL HW1 878 2.029 0.836 1.004 -0.9681 1.8220 0.3952 293SOL HW2 879 1.916 0.736 1.066 -0.2358 0.7428 0.0306 294SOL OW 880 2.513 0.264 0.555 -0.5094 -0.1172 -0.1683 294SOL HW1 881 2.549 0.315 0.477 -0.4989 -2.7506 -2.0034 294SOL HW2 882 2.589 0.220 0.603 -0.6683 0.1961 0.3798 295SOL OW 883 2.470 0.624 1.305 0.0982 0.0224 -0.5106 295SOL HW1 884 2.556 0.573 1.302 -0.7552 -1.5490 0.4616 295SOL HW2 885 2.446 0.643 1.400 -0.0188 1.5690 -0.8266 296SOL OW 886 2.078 2.972 2.851 0.0280 -0.3250 -0.0614 296SOL HW1 887 2.152 2.913 2.882 -0.5015 -0.3042 1.3104 296SOL HW2 888 2.054 2.950 2.757 1.4383 -0.6576 -0.3604 297SOL OW 889 1.952 1.135 2.812 0.2494 -0.6514 0.3186 297SOL HW1 890 1.900 1.063 2.765 -1.1643 0.0591 0.7568 297SOL HW2 891 1.891 1.187 2.872 1.6398 -0.3259 1.5097 298SOL OW 892 1.725 2.724 0.852 -0.6579 0.4140 0.1277 298SOL HW1 893 1.770 2.757 0.934 1.6600 -0.1388 -0.8398 298SOL HW2 894 1.683 2.636 0.870 0.6896 -0.1774 0.5063 299SOL OW 895 2.213 2.525 1.442 -0.3237 -0.0655 0.2962 299SOL HW1 896 2.215 2.622 1.417 -0.3947 0.4377 2.1039 299SOL HW2 897 2.303 2.484 1.426 -0.4228 0.1739 -0.9118 300SOL OW 898 2.268 2.300 0.229 0.0024 0.6178 0.3919 300SOL HW1 899 2.367 2.302 0.220 0.0582 -0.9804 0.2484 300SOL HW2 900 2.239 2.208 0.256 -1.5222 0.7233 -0.7269 301SOL OW 901 2.447 2.974 3.009 0.3652 0.6467 0.3530 301SOL HW1 902 2.398 0.022 0.054 0.0376 -0.6686 1.5270 301SOL HW2 903 2.514 2.923 0.048 1.9701 1.3057 -0.9317 302SOL OW 904 1.789 1.251 0.042 -0.3259 -0.5966 0.1869 302SOL HW1 905 1.746 1.161 0.048 -1.0985 -0.2790 -0.3603 302SOL HW2 906 1.829 1.275 0.130 -0.1401 -1.4580 0.3472 303SOL OW 907 2.621 1.023 0.906 0.1663 0.2226 0.1312 303SOL HW1 908 2.631 0.930 0.870 1.3158 0.2984 0.2015 303SOL HW2 909 2.628 1.089 0.832 -0.7888 0.2618 0.0622 304SOL OW 910 2.027 2.395 0.002 -0.7289 -0.5950 -0.3069 304SOL HW1 911 1.993 2.483 0.034 -0.8830 0.0908 -2.2029 304SOL HW2 912 2.101 2.364 0.061 -0.6208 0.8386 0.3520 305SOL OW 913 2.567 2.780 0.190 0.3246 0.6434 -0.0683 305SOL HW1 914 2.505 2.792 0.267 -1.2330 1.2515 -1.3592 305SOL HW2 915 2.592 2.684 0.182 -4.3418 -0.6874 -2.2556 306SOL OW 916 1.924 2.596 1.513 0.2842 -0.1173 -0.1345 306SOL HW1 917 1.881 2.577 1.601 -1.4909 -1.0063 -1.1329 306SOL HW2 918 2.012 2.549 1.507 0.9810 0.8559 1.5453 307SOL OW 919 2.341 0.361 2.219 -0.2898 0.3245 0.1280 307SOL HW1 920 2.360 0.396 2.311 -0.9660 -0.1334 0.4498 307SOL HW2 921 2.293 0.431 2.166 -1.9239 -0.1888 0.8723 308SOL OW 922 1.271 2.517 2.690 0.1724 0.4291 -0.9333 308SOL HW1 923 1.324 2.432 2.693 -1.6227 -0.7586 -1.4660 308SOL HW2 924 1.291 2.565 2.604 0.6918 0.2102 -0.9407 309SOL OW 925 2.693 0.886 1.364 -0.2352 0.6274 0.0086 309SOL HW1 926 2.721 0.958 1.300 0.3133 -1.9046 -2.8317 309SOL HW2 927 2.594 0.870 1.355 -0.0331 -0.2301 -0.8110 310SOL OW 928 2.211 1.271 0.970 0.2352 0.0687 0.2449 310SOL HW1 929 2.189 1.257 1.067 0.3489 0.7250 0.3666 310SOL HW2 930 2.310 1.261 0.957 0.4037 1.3972 0.4487 311SOL OW 931 2.244 1.399 2.166 0.0507 0.0552 -0.2220 311SOL HW1 932 2.244 1.443 2.076 -2.4050 -2.4429 -1.5844 311SOL HW2 933 2.172 1.439 2.223 0.9027 0.8999 0.2986 312SOL OW 934 1.519 2.354 1.631 -0.3251 0.3613 0.2894 312SOL HW1 935 1.491 2.267 1.671 1.2856 0.1653 1.0617 312SOL HW2 936 1.473 2.367 1.543 1.7053 -2.7741 -1.4364 313SOL OW 937 2.307 2.898 1.893 -0.6514 0.3616 -0.1397 313SOL HW1 938 2.217 2.882 1.852 -0.2254 0.3471 -1.0735 313SOL HW2 939 2.358 2.964 1.838 -1.1841 2.6609 1.9542 314SOL OW 940 2.411 1.977 0.681 -0.0299 0.2625 0.0125 314SOL HW1 941 2.378 1.906 0.618 0.0994 1.1400 -1.0757 314SOL HW2 942 2.345 1.991 0.754 1.8512 -4.1512 2.9878 315SOL OW 943 1.611 1.224 1.285 -0.2016 -0.0243 -0.2728 315SOL HW1 944 1.677 1.186 1.220 0.4249 0.6317 -0.0202 315SOL HW2 945 1.618 1.175 1.372 -0.2839 -0.1746 -0.3496 316SOL OW 946 1.940 1.307 1.667 0.2709 0.0601 0.2568 316SOL HW1 947 1.983 1.327 1.579 0.0833 1.3669 0.4442 316SOL HW2 948 1.908 1.212 1.668 0.1959 0.0568 -1.1134 317SOL OW 949 2.158 2.957 1.541 0.0908 -0.3862 -0.5097 317SOL HW1 950 2.192 2.921 1.454 0.1338 -2.3431 0.2751 317SOL HW2 951 2.076 2.907 1.567 0.5681 -0.4152 0.9976 318SOL OW 952 2.156 1.645 2.596 -0.2433 -0.1184 0.0552 318SOL HW1 953 2.071 1.633 2.648 0.0118 0.5643 0.6517 318SOL HW2 954 2.193 1.556 2.571 -0.7219 -0.4435 0.4794 319SOL OW 955 2.531 1.645 2.403 0.1818 -0.3975 0.5973 319SOL HW1 956 2.627 1.641 2.374 0.0991 0.0775 0.2386 319SOL HW2 957 2.490 1.554 2.393 0.3183 -0.3781 -0.2358 320SOL OW 958 2.484 0.550 1.791 -0.2194 0.3526 -0.3875 320SOL HW1 959 2.569 0.557 1.738 0.5793 -0.7787 0.6950 320SOL HW2 960 2.486 0.616 1.866 -0.4878 0.6031 -0.5973 321SOL OW 961 2.438 1.211 1.919 -0.3850 0.3047 0.0505 321SOL HW1 962 2.474 1.271 1.990 0.3844 0.8855 -0.8078 321SOL HW2 963 2.390 1.265 1.850 -1.5368 -0.3030 0.3574 322SOL OW 964 2.023 0.142 1.856 -0.4554 -0.4156 -0.4618 322SOL HW1 965 1.979 0.181 1.936 0.0578 -1.0058 0.1232 322SOL HW2 966 2.118 0.175 1.851 -0.1449 -1.2340 -0.1923 323SOL OW 967 2.052 1.205 0.759 -0.5312 0.1518 0.3887 323SOL HW1 968 2.049 1.105 0.767 0.0530 -0.0803 -1.6344 323SOL HW2 969 2.119 1.242 0.823 -0.7419 -0.7526 1.1487 324SOL OW 970 2.554 1.530 0.724 0.4801 0.5111 0.1256 324SOL HW1 971 2.462 1.492 0.729 0.7570 -0.0427 1.2368 324SOL HW2 972 2.622 1.456 0.728 0.9920 0.9874 0.4773 325SOL OW 973 1.769 2.608 2.271 -0.3301 0.3355 0.1666 325SOL HW1 974 1.693 2.567 2.222 0.4342 -1.2037 0.2343 325SOL HW2 975 1.734 2.662 2.348 -1.2982 -1.7617 1.2523 326SOL OW 976 2.854 0.672 1.475 -0.2242 0.3449 -0.2610 326SOL HW1 977 2.816 0.756 1.437 0.4419 0.6103 -0.3536 326SOL HW2 978 2.953 0.682 1.486 -0.5378 0.8375 2.9377 327SOL OW 979 1.766 2.350 1.041 0.5438 0.7261 0.2282 327SOL HW1 980 1.829 2.414 1.085 0.6278 1.5569 -1.0354 327SOL HW2 981 1.672 2.385 1.048 0.5159 0.6880 0.0428 328SOL OW 982 1.390 0.020 2.792 -0.5346 -0.4574 -0.3187 328SOL HW1 983 1.338 3.006 2.711 1.6658 -1.4337 -1.4689 328SOL HW2 984 1.436 0.106 2.772 -2.2105 0.8260 0.9746 329SOL OW 985 1.754 0.553 2.631 -0.0777 -0.0421 -0.4998 329SOL HW1 986 1.752 0.618 2.707 -1.5784 -2.2876 1.5285 329SOL HW2 987 1.664 0.550 2.588 0.1396 -0.3794 -0.9323 330SOL OW 988 1.988 2.136 1.040 -0.0691 -0.6995 0.0578 330SOL HW1 989 2.015 2.166 1.132 0.0969 -0.3819 -0.0904 330SOL HW2 990 1.927 2.204 1.000 0.3737 -0.5114 -0.3136 331SOL OW 991 1.943 1.651 1.896 0.4862 -0.0911 0.3802 331SOL HW1 992 1.863 1.597 1.872 -0.1295 1.1343 -0.4696 331SOL HW2 993 1.946 1.733 1.839 0.3509 1.7406 2.8199 332SOL OW 994 2.792 0.889 1.823 -0.7768 -0.0779 -0.6409 332SOL HW1 995 2.770 0.960 1.890 1.0434 0.1384 -0.2377 332SOL HW2 996 2.828 0.808 1.870 1.0225 0.2673 -1.3677 333SOL OW 997 2.733 3.002 0.175 0.4935 -0.3759 0.7716 333SOL HW1 998 2.799 2.976 0.104 -0.2979 -0.3213 0.0083 333SOL HW2 999 2.676 2.923 0.197 -0.0486 -0.0615 0.4893 334SOL OW 1000 2.881 0.405 1.845 0.3703 0.6213 0.0147 334SOL HW1 1001 2.957 0.341 1.837 0.7907 1.3343 -2.4525 334SOL HW2 1002 2.806 0.361 1.895 3.0072 0.6451 4.5657 335SOL OW 1003 2.173 1.040 0.123 0.1556 -0.1068 -0.0591 335SOL HW1 1004 2.112 1.015 0.197 -0.6293 1.2704 -0.2016 335SOL HW2 1005 2.166 0.973 0.049 -0.5502 -0.4276 0.2956 336SOL OW 1006 2.704 0.313 2.056 -0.0126 -0.5319 -0.4956 336SOL HW1 1007 2.619 0.261 2.046 0.1456 -1.1061 0.9044 336SOL HW2 1008 2.682 0.409 2.076 -0.3125 -0.3836 -1.4960 337SOL OW 1009 1.698 1.502 0.632 -0.1500 -0.4410 0.4053 337SOL HW1 1010 1.643 1.577 0.667 -0.7013 -0.2032 -0.9103 337SOL HW2 1011 1.650 1.458 0.556 0.3011 -1.9346 0.9488 338SOL OW 1012 2.570 0.974 2.023 -0.3627 -0.1356 -0.0394 338SOL HW1 1013 2.595 1.009 2.113 1.0238 0.4697 -0.6353 338SOL HW2 1014 2.535 1.049 1.967 2.0615 0.2822 -1.1264 339SOL OW 1015 2.312 1.829 1.920 0.1083 -0.4518 0.3623 339SOL HW1 1016 2.403 1.869 1.933 -0.1323 -0.1529 1.2079 339SOL HW2 1017 2.257 1.889 1.861 -0.0868 0.2259 1.2186 340SOL OW 1018 1.726 2.298 1.430 -0.0855 0.3734 -0.3554 340SOL HW1 1019 1.749 2.381 1.378 -1.8051 -0.5636 -2.7512 340SOL HW2 1020 1.661 2.322 1.502 0.4712 1.3175 -0.1436 341SOL OW 1021 2.422 1.996 1.064 -0.4598 0.4006 0.2269 341SOL HW1 1022 2.465 1.906 1.053 -1.3910 0.1035 -1.4897 341SOL HW2 1023 2.482 2.056 1.116 0.6169 -0.9178 0.5703 342SOL OW 1024 2.344 2.627 2.269 0.1539 0.1343 -0.9240 342SOL HW1 1025 2.389 2.633 2.357 -0.6092 0.8548 -0.5714 342SOL HW2 1026 2.334 2.718 2.229 0.5986 -0.1896 -1.8206 343SOL OW 1027 1.472 3.003 1.662 -0.1197 0.1020 0.6946 343SOL HW1 1028 1.502 2.921 1.613 0.1529 0.6194 -0.0311 343SOL HW2 1029 1.485 2.990 1.760 1.8528 0.0260 0.4702 344SOL OW 1030 1.937 1.832 1.452 0.0281 -0.1487 -0.5556 344SOL HW1 1031 1.950 1.735 1.435 0.3021 -0.4158 0.9891 344SOL HW2 1032 1.950 1.883 1.367 -0.6016 -1.4845 -1.4920 345SOL OW 1033 1.584 1.956 0.961 -0.1566 1.1328 0.6031 345SOL HW1 1034 1.625 1.928 0.874 0.1607 1.6227 0.5904 345SOL HW2 1035 1.614 1.894 1.033 -0.9821 0.2918 0.2549 346SOL OW 1036 2.622 2.668 0.776 -0.0415 -0.1777 -0.7374 346SOL HW1 1037 2.582 2.576 0.781 1.0750 -0.6384 0.2865 346SOL HW2 1038 2.706 2.671 0.830 -0.1831 1.5264 -0.5443 347SOL OW 1039 1.405 2.155 1.076 -0.0105 -0.1653 0.1992 347SOL HW1 1040 1.433 2.099 0.998 -0.1834 0.8990 -0.6487 347SOL HW2 1041 1.400 2.098 1.158 2.1592 -0.9192 -0.1238 348SOL OW 1042 1.548 0.859 2.135 0.8114 0.7722 0.0271 348SOL HW1 1043 1.527 0.930 2.201 1.3439 0.7531 0.2222 348SOL HW2 1044 1.465 0.833 2.085 -0.1743 -0.9385 2.3791 349SOL OW 1045 2.036 2.479 0.670 0.2922 0.4663 0.2734 349SOL HW1 1046 2.060 2.481 0.573 -1.3112 3.3065 -0.1592 349SOL HW2 1047 1.950 2.429 0.682 2.9838 -4.6445 1.1024 350SOL OW 1048 2.708 0.493 1.325 -0.2807 -0.5772 -0.0882 350SOL HW1 1049 2.703 0.422 1.395 1.6896 -0.8671 -0.1768 350SOL HW2 1050 2.765 0.568 1.357 -1.1592 0.3249 -0.5613 351SOL OW 1051 2.347 1.924 1.318 0.2695 0.6399 0.1268 351SOL HW1 1052 2.295 1.981 1.381 -0.6372 0.5734 -0.5497 351SOL HW2 1053 2.360 1.973 1.232 -0.8327 -0.3096 -0.5930 352SOL OW 1054 1.712 0.288 0.273 0.1564 -0.3527 0.3958 352SOL HW1 1055 1.662 0.222 0.328 1.6043 -0.9751 1.0313 352SOL HW2 1056 1.787 0.243 0.225 0.7557 0.6891 0.3014 353SOL OW 1057 1.678 2.092 1.200 0.0962 0.0913 -0.1811 353SOL HW1 1058 1.728 2.177 1.186 0.0028 0.3198 0.8205 353SOL HW2 1059 1.627 2.069 1.117 -1.2751 1.9580 0.0771 354SOL OW 1060 1.780 0.190 0.775 -0.3058 -0.7624 0.1103 354SOL HW1 1061 1.840 0.120 0.734 0.2930 -0.0644 -0.2295 354SOL HW2 1062 1.717 0.224 0.705 -0.4629 -0.8141 0.2257 355SOL OW 1063 2.443 1.855 0.034 -0.1261 0.2296 -0.5368 355SOL HW1 1064 2.400 1.813 2.969 3.2709 -1.4498 -1.6727 355SOL HW2 1065 2.483 1.943 0.008 -1.3971 1.0147 0.0901 356SOL OW 1066 1.926 1.915 2.645 0.0557 -1.0440 0.0840 356SOL HW1 1067 1.954 1.820 2.627 -0.6575 -1.4588 1.0869 356SOL HW2 1068 1.884 1.921 2.735 1.3693 0.5113 0.6396 357SOL OW 1069 2.523 2.167 2.925 -0.1168 -0.7465 0.3967 357SOL HW1 1070 2.447 2.220 2.887 1.5376 1.8983 0.5489 357SOL HW2 1071 2.559 2.106 2.855 -0.8008 -0.2112 -0.4431 358SOL OW 1072 2.353 1.582 0.142 0.1572 -0.6909 -0.2531 358SOL HW1 1073 2.386 1.491 0.119 -0.3352 -0.5174 -1.8098 358SOL HW2 1074 2.395 1.649 0.081 -1.4050 -0.2109 -0.8525 359SOL OW 1075 2.391 2.937 2.753 -0.3365 0.1275 0.1700 359SOL HW1 1076 2.328 3.000 2.706 -0.4762 0.1040 0.3257 359SOL HW2 1077 2.407 2.969 2.846 0.6698 0.6822 -0.1838 360SOL OW 1078 1.511 0.382 1.056 0.0600 1.0861 0.6546 360SOL HW1 1079 1.526 0.391 0.958 0.1840 -0.0957 0.5487 360SOL HW2 1080 1.483 0.470 1.094 -2.1521 1.0731 -0.7976 361SOL OW 1081 2.766 1.072 1.146 -0.0830 0.0492 -0.0250 361SOL HW1 1082 2.708 1.053 1.067 -0.6693 0.5982 0.2668 361SOL HW2 1083 2.813 1.159 1.132 -0.9168 0.6188 0.6370 362SOL OW 1084 2.198 1.570 1.954 -0.2708 0.2825 -0.4932 362SOL HW1 1085 2.267 1.641 1.942 0.2086 -0.0999 -0.0817 362SOL HW2 1086 2.108 1.606 1.931 -0.4086 1.7867 2.0117 363SOL OW 1087 2.295 1.878 2.368 -0.0082 -0.3444 0.2789 363SOL HW1 1088 2.353 1.801 2.394 0.4149 -0.6621 -1.4811 363SOL HW2 1089 2.259 1.863 2.276 -1.0469 0.9264 0.4459 364SOL OW 1090 2.008 1.755 2.350 0.0620 -0.6582 -0.3760 364SOL HW1 1091 2.024 1.814 2.271 1.0757 -1.0973 -0.5230 364SOL HW2 1092 2.073 1.777 2.422 -1.1795 0.0722 0.5561 365SOL OW 1093 1.934 2.027 2.059 -0.1480 0.0003 0.1010 365SOL HW1 1094 1.969 2.064 1.973 -0.9587 0.0575 -0.2145 365SOL HW2 1095 1.836 2.006 2.049 -0.3112 0.2426 1.0836 366SOL OW 1096 1.852 0.501 2.968 0.3746 1.1375 0.4226 366SOL HW1 1097 1.784 0.429 2.950 -1.4571 2.9056 -0.0581 366SOL HW2 1098 1.872 0.503 0.050 -1.8216 1.8243 0.9269 367SOL OW 1099 2.502 2.992 1.036 0.0181 0.2101 -0.1551 367SOL HW1 1100 2.547 2.952 0.956 1.4388 -0.0616 0.7340 367SOL HW2 1101 2.448 0.056 1.007 -0.1404 -0.3500 -1.4748 368SOL OW 1102 2.647 0.583 0.608 -0.1285 0.4095 -0.4646 368SOL HW1 1103 2.665 0.509 0.673 1.3040 0.9544 -0.2137 368SOL HW2 1104 2.621 0.544 0.520 0.9098 -0.4135 -0.4231 369SOL OW 1105 1.796 2.849 1.076 0.1553 0.6273 0.4510 369SOL HW1 1106 1.777 2.944 1.050 -0.3081 0.3586 -0.2425 369SOL HW2 1107 1.718 2.812 1.125 -0.4146 0.0849 -0.8034 370SOL OW 1108 2.086 2.482 0.387 -0.0319 -0.5802 0.4839 370SOL HW1 1109 2.112 2.567 0.343 -0.5611 -0.5407 0.2404 370SOL HW2 1110 2.152 2.410 0.363 -0.5050 -0.6447 -0.6578 371SOL OW 1111 1.443 0.751 0.737 -0.9240 -0.0719 0.4473 371SOL HW1 1112 1.466 0.657 0.761 -0.4683 -0.2946 -0.8084 371SOL HW2 1113 1.461 0.811 0.815 0.6775 -0.7332 0.6130 372SOL OW 1114 1.834 2.533 1.269 -0.5729 -0.5791 -0.2941 372SOL HW1 1115 1.899 2.568 1.203 -0.6649 -0.5134 -0.3504 372SOL HW2 1116 1.856 2.568 1.360 -0.9564 0.0185 -0.4298 373SOL OW 1117 2.049 1.033 1.244 0.0890 0.0550 0.0937 373SOL HW1 1118 2.125 1.030 1.178 0.1471 0.7144 0.1227 373SOL HW2 1119 2.044 0.946 1.293 1.7624 0.4759 1.1150 374SOL OW 1120 1.820 0.098 2.698 0.2503 0.1733 0.3258 374SOL HW1 1121 1.794 0.052 2.613 -1.5036 0.3073 0.7558 374SOL HW2 1122 1.876 0.178 2.677 0.4253 -0.1906 -0.6535 375SOL OW 1123 2.343 0.548 2.902 -0.2337 0.0158 -0.0187 375SOL HW1 1124 2.269 0.591 2.851 0.8041 0.3286 -1.3350 375SOL HW2 1125 2.362 0.600 2.985 -1.6870 -0.2624 0.5182 376SOL OW 1126 1.880 1.348 1.083 0.5890 -0.1688 0.4580 376SOL HW1 1127 1.955 1.352 1.149 1.8678 -0.3213 -0.9297 376SOL HW2 1128 1.845 1.254 1.079 -0.9485 0.2639 2.4197 377SOL OW 1129 2.498 2.071 0.445 -0.2758 -0.3471 -0.2047 377SOL HW1 1130 2.501 1.982 0.398 -0.4409 -0.2910 -0.3218 377SOL HW2 1131 2.453 2.060 0.533 -3.0165 0.1477 -1.4185 378SOL OW 1132 1.530 2.726 1.632 -0.6283 0.7773 -0.1638 378SOL HW1 1133 1.599 2.671 1.679 -1.9034 -0.0228 0.8428 378SOL HW2 1134 1.452 2.669 1.608 -1.9850 2.0889 0.8934 379SOL OW 1135 2.576 0.220 0.247 0.2620 0.5297 -0.2967 379SOL HW1 1136 2.485 0.207 0.208 -0.6966 1.7371 1.4288 379SOL HW2 1137 2.637 0.150 0.210 -1.4468 -0.5836 -1.1764 380SOL OW 1138 2.376 2.264 1.630 -0.3993 0.5071 0.0507 380SOL HW1 1139 2.299 2.220 1.583 -0.0934 0.2636 -0.2238 380SOL HW2 1140 2.422 2.327 1.568 1.7319 -1.8672 -0.9287 381SOL OW 1141 2.354 2.345 1.001 -0.1854 -0.3261 0.3854 381SOL HW1 1142 2.275 2.403 0.982 0.1105 -0.0333 0.0431 381SOL HW2 1143 2.332 2.250 0.978 -0.4022 -0.2302 0.1907 382SOL OW 1144 1.904 0.342 2.602 -0.0574 0.3970 0.4203 382SOL HW1 1145 1.990 0.324 2.650 0.3728 -1.5651 -0.9393 382SOL HW2 1146 1.856 0.417 2.646 1.5873 0.4825 2.1997 383SOL OW 1147 1.952 0.650 1.816 -0.9977 0.2605 -0.2943 383SOL HW1 1148 1.922 0.662 1.911 0.0986 0.1810 0.0807 383SOL HW2 1149 1.882 0.686 1.754 -2.5854 -1.3171 0.4625 384SOL OW 1150 2.863 0.664 1.931 -0.4211 -0.2496 -0.5627 384SOL HW1 1151 2.874 0.589 1.866 1.2553 -0.5757 0.0525 384SOL HW2 1152 2.950 0.682 1.976 -0.9287 1.6975 -0.2699 385SOL OW 1153 2.088 0.804 1.412 -0.1533 0.2752 -0.7246 385SOL HW1 1154 2.178 0.766 1.390 -0.4211 -1.2555 0.6867 385SOL HW2 1155 2.029 0.732 1.447 -0.6489 1.9633 2.2472 386SOL OW 1156 2.343 2.879 2.163 -0.1176 0.1850 -0.0883 386SOL HW1 1157 2.327 2.900 2.067 -0.7914 -0.5249 -0.1506 386SOL HW2 1158 2.435 2.908 2.190 1.0791 -1.8407 -1.6386 387SOL OW 1159 1.896 1.655 2.720 -0.2176 0.3117 -0.3856 387SOL HW1 1160 1.901 1.602 2.805 2.0186 -2.6328 -2.1916 387SOL HW2 1161 1.815 1.628 2.669 -1.1465 1.5242 0.3959 388SOL OW 1162 2.145 1.155 2.625 -0.4864 -0.0625 -0.6559 388SOL HW1 1163 2.074 1.169 2.693 -0.7478 1.1316 -1.1447 388SOL HW2 1164 2.175 1.060 2.627 -0.7015 -0.1159 0.8953 389SOL OW 1165 2.194 3.001 2.379 0.1204 0.2059 -0.1308 389SOL HW1 1166 2.254 0.054 2.422 -0.7059 0.9214 -0.0711 389SOL HW2 1167 2.242 2.957 2.303 1.0629 0.0341 0.5423 390SOL OW 1168 1.711 2.749 0.588 0.0920 -0.2917 0.5766 390SOL HW1 1169 1.688 2.750 0.685 -0.0295 -0.5782 0.5501 390SOL HW2 1170 1.809 2.763 0.577 0.1625 -0.6351 0.7556 391SOL OW 1171 2.724 0.189 2.311 0.4755 -0.4741 0.2625 391SOL HW1 1172 2.720 0.234 2.222 2.1092 0.2763 0.5295 391SOL HW2 1173 2.707 0.091 2.299 -0.9934 -0.1485 -0.6129 392SOL OW 1174 2.459 2.325 0.552 -0.2479 -0.4431 0.4184 392SOL HW1 1175 2.370 2.305 0.594 -0.6859 -1.9099 -1.1093 392SOL HW2 1176 2.496 2.242 0.511 1.1975 0.4506 -0.1517 393SOL OW 1177 2.028 0.960 1.640 0.7681 0.2942 -0.7155 393SOL HW1 1178 2.108 0.987 1.692 0.0928 -0.2909 0.6697 393SOL HW2 1179 2.057 0.907 1.560 1.7553 0.0517 -0.2136 394SOL OW 1180 2.013 0.939 2.135 -0.0518 -0.6971 0.0852 394SOL HW1 1181 2.095 0.995 2.120 -0.0809 -0.2689 1.4033 394SOL HW2 1182 1.935 0.984 2.091 0.4317 -1.2467 -1.4167 395SOL OW 1183 1.833 0.596 0.819 -0.2502 0.1411 0.0278 395SOL HW1 1184 1.887 0.670 0.858 -1.9431 1.2568 0.3810 395SOL HW2 1185 1.857 0.584 0.723 2.8525 -1.5809 0.9097 396SOL OW 1186 2.357 0.340 1.670 0.2403 -0.5314 0.1458 396SOL HW1 1187 2.416 0.409 1.712 0.1161 -1.0502 1.2200 396SOL HW2 1188 2.267 0.379 1.652 0.6084 -0.0114 -0.5896 397SOL OW 1189 1.843 1.336 0.296 -0.0297 0.0874 -0.1520 397SOL HW1 1190 1.920 1.398 0.283 0.7154 -0.7931 -0.0720 397SOL HW2 1191 1.857 1.283 0.380 0.1615 -1.3071 -1.0263 398SOL OW 1192 2.547 2.554 2.052 0.7359 0.0387 -0.0332 398SOL HW1 1193 2.454 2.590 2.068 -0.2396 -3.0949 2.5290 398SOL HW2 1194 2.542 2.475 1.992 1.6695 -0.4005 0.4512 399SOL OW 1195 2.661 0.072 1.653 0.2353 0.3608 -0.5204 399SOL HW1 1196 2.563 0.074 1.633 -0.4451 -1.3940 2.1478 399SOL HW2 1197 2.676 0.034 1.744 3.4613 0.0715 -1.0498 400SOL OW 1198 2.625 0.701 0.298 0.6202 0.5316 -0.1036 400SOL HW1 1199 2.589 0.778 0.350 1.9171 2.3490 -1.7491 400SOL HW2 1200 2.723 0.714 0.280 1.1321 -2.0112 0.3764 401HEX C1 1201 3.709 1.024 1.660 0.2937 -0.0598 -0.4675 401HEX C2 1202 3.738 1.112 1.782 0.3099 -0.9126 0.1534 401HEX C3 1203 3.863 1.196 1.757 -0.5824 0.5426 0.4421 401HEX C4 1204 3.899 1.304 1.860 0.0334 0.2534 0.5310 401HEX C5 1205 3.787 1.407 1.867 -0.7295 -0.5186 0.0101 401HEX C6 1206 3.783 1.492 1.740 0.3087 0.0404 0.3336 402HEX C1 1207 0.643 1.736 0.608 0.2271 0.1428 0.2752 402HEX C2 1208 0.536 1.819 0.680 -0.1991 -0.6709 0.5863 402HEX C3 1209 0.587 1.954 0.730 -0.2147 -0.6134 0.4478 402HEX C4 1210 0.476 2.016 0.816 -0.3995 0.3831 -0.4874 402HEX C5 1211 0.539 2.141 0.877 0.3704 -0.2042 -0.0600 402HEX C6 1212 0.436 2.206 0.970 0.0935 -0.6303 -0.0705 403HEX C1 1213 0.128 1.650 1.595 0.2114 -0.4426 0.0283 403HEX C2 1214 0.211 1.773 1.558 -0.2430 -0.1514 -0.0231 403HEX C3 1215 0.361 1.755 1.582 -0.3313 -0.1961 0.5004 403HEX C4 1216 0.410 1.892 1.629 0.2566 -0.0703 -0.4596 403HEX C5 1217 0.450 1.983 1.512 0.0230 0.5007 -0.0973 403HEX C6 1218 0.467 2.130 1.552 -0.0857 0.4451 0.1562 404HEX C1 1219 3.570 1.351 0.375 0.3011 0.1739 0.2130 404HEX C2 1220 3.582 1.209 0.429 0.0665 0.0917 0.0479 404HEX C3 1221 3.495 1.106 0.355 -0.1925 0.3748 -0.0412 404HEX C4 1222 3.548 1.070 0.216 -0.0408 -0.4828 0.2349 404HEX C5 1223 3.430 1.019 0.132 -0.1727 -0.1719 0.2283 404HEX C6 1224 3.353 0.896 0.180 -0.2904 -0.2150 -0.0746 405HEX C1 1225 4.446 0.859 0.026 -0.3624 0.0723 -0.0822 405HEX C2 1226 4.373 0.727 3.012 0.1604 -0.3907 0.6741 405HEX C3 1227 4.418 0.652 2.887 0.3191 0.3494 0.2842 405HEX C4 1228 4.351 0.517 2.863 0.9312 0.0966 -0.0449 405HEX C5 1229 4.410 0.393 2.930 -0.3358 -0.3967 0.1994 405HEX C6 1230 4.557 0.388 2.886 -0.0740 -0.1229 1.0304 406HEX C1 1231 3.222 1.847 0.311 -0.0457 -0.3911 0.0738 406HEX C2 1232 3.336 1.922 0.240 -0.3267 -0.1136 -0.0890 406HEX C3 1233 3.386 1.841 0.120 -0.3614 0.2930 -0.3797 406HEX C4 1234 3.468 1.718 0.160 0.3293 0.7098 -0.5016 406HEX C5 1235 3.503 1.646 0.030 0.6116 -0.0670 -0.0077 406HEX C6 1236 3.575 1.511 0.027 0.3250 -0.2278 0.2672 407HEX C1 1237 5.671 0.520 1.681 0.0729 -0.2109 0.3054 407HEX C2 1238 5.621 0.421 1.574 0.8322 -0.2124 -0.0557 407HEX C3 1239 5.606 0.488 1.437 -0.1436 0.6795 0.4729 407HEX C4 1240 5.747 0.499 1.381 -0.4236 -0.2200 -0.4322 407HEX C5 1241 5.764 0.549 1.237 0.0132 -0.0472 -0.3217 407HEX C6 1242 5.705 0.445 1.142 -0.0523 0.2110 -0.5642 408HEX C1 1243 3.009 1.402 1.803 -0.1724 0.6823 -0.3393 408HEX C2 1244 2.894 1.330 1.873 0.4109 0.4721 0.4052 408HEX C3 1245 2.809 1.426 1.956 -0.3907 0.1797 -0.0726 408HEX C4 1246 2.713 1.513 1.874 -0.4208 0.4797 0.2783 408HEX C5 1247 2.614 1.592 1.960 -0.5905 0.1321 0.4056 408HEX C6 1248 2.688 1.706 2.030 0.0133 -0.0614 0.0848 409HEX C1 1249 4.048 1.399 2.974 -0.2789 -0.0283 -0.0066 409HEX C2 1250 4.011 1.261 0.012 -0.2471 -0.0291 0.0132 409HEX C3 1251 3.983 1.253 0.163 -0.4355 0.1460 -0.0133 409HEX C4 1252 3.938 1.108 0.182 -0.1360 -0.0246 -0.5927 409HEX C5 1253 4.044 0.998 0.198 0.1638 0.2576 -0.6145 409HEX C6 1254 4.121 1.013 0.330 -0.4020 -0.6519 -0.1744 410HEX C1 1255 0.474 0.824 0.254 -0.4994 -0.3890 0.1194 410HEX C2 1256 0.333 0.767 0.241 -0.7086 0.1143 0.1247 410HEX C3 1257 0.353 0.615 0.229 -0.0996 0.1401 0.7427 410HEX C4 1258 0.211 0.560 0.216 0.2509 -0.6348 0.1035 410HEX C5 1259 0.230 0.408 0.213 -0.1119 -0.6687 -0.4073 410HEX C6 1260 0.098 0.337 0.179 -0.5228 -0.1286 0.0490 411HEX C1 1261 1.382 2.083 0.636 0.5826 0.0523 -0.4540 411HEX C2 1262 1.312 1.960 0.576 -0.5614 0.4326 0.0630 411HEX C3 1263 1.218 1.888 0.672 -0.3848 0.1020 -0.0114 411HEX C4 1264 1.290 1.808 0.781 -0.4332 -0.2597 -0.2422 411HEX C5 1265 1.384 1.711 0.711 -0.1540 0.0812 -0.3437 411HEX C6 1266 1.469 1.648 0.821 -0.3235 -0.6220 -0.6072 412HEX C1 1267 4.934 0.226 2.420 -0.5499 0.5588 0.5299 412HEX C2 1268 4.961 0.101 2.336 0.2220 0.4415 0.9394 412HEX C3 1269 4.849 3.015 2.359 0.1449 0.3681 0.2815 412HEX C4 1270 4.870 2.889 2.275 -0.2195 0.3007 0.2883 412HEX C5 1271 4.814 2.916 2.136 0.0618 -0.0724 0.1017 412HEX C6 1272 4.815 2.791 2.046 0.0244 -0.2333 0.3235 413HEX C1 1273 2.907 2.117 1.449 -0.5611 -0.5037 -0.1326 413HEX C2 1274 2.901 2.269 1.434 0.5475 -0.3967 0.3786 413HEX C3 1275 2.935 2.354 1.557 0.2736 0.6857 -0.2810 413HEX C4 1276 2.825 2.333 1.661 0.4518 0.6742 -0.0963 413HEX C5 1277 2.827 2.435 1.775 0.3625 0.4379 0.1173 413HEX C6 1278 2.957 2.408 1.851 0.1403 0.2123 0.4222 414HEX C1 1279 3.133 1.438 0.313 -0.8744 -0.3083 -0.1623 414HEX C2 1280 3.073 1.489 0.444 0.1506 -0.2030 0.2715 414HEX C3 1281 3.083 1.387 0.558 -0.1120 -0.0655 0.4186 414HEX C4 1282 2.982 1.428 0.665 0.2028 -0.1308 0.7412 414HEX C5 1283 2.936 1.309 0.749 -0.3663 -0.3850 0.0817 414HEX C6 1284 2.874 1.349 0.883 0.4360 -0.0661 0.3679 415HEX C1 1285 3.679 2.074 1.615 -0.3156 0.1541 0.0315 415HEX C2 1286 3.685 1.937 1.682 -0.9013 0.0875 -0.0553 415HEX C3 1287 3.711 1.834 1.572 0.0547 0.4732 -0.1945 415HEX C4 1288 3.840 1.867 1.496 0.0781 1.0239 0.0773 415HEX C5 1289 3.867 1.756 1.394 -0.7650 0.1403 0.7913 415HEX C6 1290 3.930 1.637 1.467 -0.0037 0.0327 -0.0205 416HEX C1 1291 0.378 2.396 1.781 -0.1076 -0.2372 0.0470 416HEX C2 1292 0.400 2.542 1.741 -0.1163 -0.2386 0.0371 416HEX C3 1293 0.262 2.605 1.722 -0.1154 -0.2728 -0.0802 416HEX C4 1294 0.247 2.738 1.649 -0.3298 0.0955 0.6287 416HEX C5 1295 0.106 2.747 1.591 -0.0515 -0.0518 -0.0761 416HEX C6 1296 0.056 2.651 1.482 -0.3162 0.3232 -0.2892 417HEX C1 1297 0.368 1.182 1.373 0.5603 0.9420 0.1248 417HEX C2 1298 0.279 1.193 1.497 0.0765 0.8644 -0.2148 417HEX C3 1299 0.162 1.288 1.470 -0.6205 0.0931 0.0562 417HEX C4 1300 0.044 1.224 1.396 -0.1323 -0.1324 -0.5345 417HEX C5 1301 5.977 1.332 1.349 0.1633 0.0646 -0.6951 417HEX C6 1302 5.885 1.275 1.241 -0.6481 -0.1037 0.0737 418HEX C1 1303 4.172 0.982 2.221 0.2093 -0.5032 0.5693 418HEX C2 1304 4.093 0.862 2.168 0.2174 -0.0679 -0.4484 418HEX C3 1305 3.944 0.896 2.158 0.1370 -0.1871 0.3607 418HEX C4 1306 3.866 0.775 2.108 0.5440 -0.4234 0.2944 418HEX C5 1307 3.843 0.668 2.215 0.4293 -0.4328 0.2606 418HEX C6 1308 3.788 0.719 2.348 0.5722 0.3554 0.0205 419HEX C1 1309 4.220 2.381 0.759 0.3414 -0.3443 0.6416 419HEX C2 1310 4.209 2.530 0.794 0.8407 -0.1013 -0.1925 419HEX C3 1311 4.215 2.568 0.943 -0.6486 -0.0881 -0.1218 419HEX C4 1312 4.200 2.719 0.958 -0.0055 -0.0645 0.3165 419HEX C5 1313 4.200 2.754 1.106 -0.7290 0.2660 0.2448 419HEX C6 1314 4.338 2.733 1.170 -0.8158 -0.3218 0.2415 420HEX C1 1315 3.582 0.356 2.469 0.2784 0.0755 -0.6939 420HEX C2 1316 3.479 0.467 2.452 0.2031 0.1419 0.1373 420HEX C3 1317 3.437 0.527 2.586 -0.1629 0.0115 0.0824 420HEX C4 1318 3.544 0.620 2.644 -0.1474 -0.1631 0.3330 420HEX C5 1319 3.486 0.700 2.761 -0.6183 -0.0710 0.0361 420HEX C6 1320 3.455 0.623 2.890 0.6042 0.2079 0.5083 421HEX C1 1321 1.181 0.911 2.076 0.0831 -0.0765 0.1078 421HEX C2 1322 1.087 1.031 2.088 -0.4192 -0.3890 -0.6109 421HEX C3 1323 1.154 1.141 2.006 -0.4046 -0.0664 -0.1720 421HEX C4 1324 1.079 1.274 2.002 -0.0378 0.1466 -0.0007 421HEX C5 1325 0.928 1.270 1.978 -0.0074 -0.1400 -0.1502 421HEX C6 1326 0.866 1.410 1.980 -0.1700 -0.2167 0.6135 422HEX C1 1327 3.674 0.654 1.565 0.3657 -0.1438 -0.0618 422HEX C2 1328 3.796 0.607 1.645 0.5109 0.0646 -0.1607 422HEX C3 1329 3.821 0.457 1.628 -0.5357 -0.0981 -0.3736 422HEX C4 1330 3.732 0.379 1.724 0.0844 -0.2852 0.0550 422HEX C5 1331 3.759 0.228 1.732 1.2757 -0.1047 -0.3345 422HEX C6 1332 3.709 0.165 1.601 0.0548 -0.2977 0.2077 423HEX C1 1333 4.938 2.539 2.555 -0.0991 -0.6599 -0.1334 423HEX C2 1334 5.074 2.553 2.485 -0.2295 0.1006 -0.2414 423HEX C3 1335 5.062 2.516 2.337 -0.0950 -0.3608 -0.1371 423HEX C4 1336 5.194 2.540 2.262 0.0401 -0.3096 0.1149 423HEX C5 1337 5.175 2.499 2.116 -0.1497 -0.3198 0.1416 423HEX C6 1338 5.314 2.512 2.053 -0.2081 0.4911 0.1680 424HEX C1 1339 5.133 0.272 1.324 -0.0871 0.5362 -0.1118 424HEX C2 1340 5.146 0.123 1.356 0.7061 0.6945 0.3221 424HEX C3 1341 5.067 0.086 1.482 0.0956 -0.1429 -0.2985 424HEX C4 1342 5.114 2.963 1.529 0.6648 0.0388 -0.3308 424HEX C5 1343 5.039 2.921 1.655 0.1046 0.2480 -0.5912 424HEX C6 1344 5.098 2.788 1.704 -0.5013 0.3294 0.3960 425HEX C1 1345 2.945 2.678 0.503 0.4025 -0.0361 -0.1053 425HEX C2 1346 2.850 2.775 0.433 0.2152 -0.1804 -0.0518 425HEX C3 1347 2.900 2.919 0.429 0.4688 -0.2552 0.4098 425HEX C4 1348 3.032 2.924 0.352 0.2645 -0.0919 0.0687 425HEX C5 1349 3.094 0.048 0.342 0.1224 -0.0196 0.1805 425HEX C6 1350 3.207 0.047 0.238 -0.1139 -0.1773 -0.0753 426HEX C1 1351 4.844 2.165 2.827 -0.0720 0.7020 -0.5077 426HEX C2 1352 4.877 2.019 2.791 -0.4371 0.4069 0.3434 426HEX C3 1353 4.827 1.915 2.892 -0.3348 -0.1444 -0.1742 426HEX C4 1354 4.926 1.798 2.900 -0.2989 -0.0853 0.2657 426HEX C5 1355 4.881 1.709 0.000 -0.0920 -0.1789 0.2740 426HEX C6 1356 4.979 1.595 0.031 0.2687 0.0505 -0.0266 427HEX C1 1357 0.024 2.485 0.769 0.1505 0.1845 -0.4445 427HEX C2 1358 5.995 2.444 0.904 0.0477 -0.5707 -0.7144 427HEX C3 1359 5.891 2.543 0.959 0.9635 0.3753 -0.6662 427HEX C4 1360 5.954 2.675 1.004 0.3019 0.4460 0.0753 427HEX C5 1361 5.853 2.781 1.049 -0.6753 -0.4295 -0.0232 427HEX C6 1362 5.767 2.841 0.938 -0.6869 -0.0357 0.1979 428HEX C1 1363 4.545 1.047 0.546 -0.0741 0.6174 0.0460 428HEX C2 1364 4.672 1.127 0.512 0.1160 0.1254 -0.4195 428HEX C3 1365 4.749 1.165 0.638 -0.1410 0.0773 -0.2458 428HEX C4 1366 4.869 1.074 0.665 -0.1213 0.0497 -0.4256 428HEX C5 1367 4.930 1.105 0.802 0.0642 -0.4383 -0.3959 428HEX C6 1368 5.080 1.080 0.788 0.3277 0.4035 0.7625 429HEX C1 1369 5.892 0.451 2.923 0.5466 0.6513 0.2872 429HEX C2 1370 5.851 0.481 2.778 -0.3767 -0.8676 0.2122 429HEX C3 1371 5.843 0.352 2.698 -0.7617 -0.5054 -0.3404 429HEX C4 1372 5.846 0.364 2.545 0.1082 0.1735 -0.2714 429HEX C5 1373 5.848 0.222 2.488 0.3242 0.0255 0.0976 429HEX C6 1374 5.854 0.238 2.336 -0.1390 -0.0682 0.0687 430HEX C1 1375 4.634 2.929 2.630 0.5067 0.2537 0.0240 430HEX C2 1376 4.580 2.787 2.609 -0.4957 0.6439 -0.0713 430HEX C3 1377 4.543 2.741 2.468 -0.3012 0.0477 0.0680 430HEX C4 1378 4.461 2.851 2.400 0.2983 0.2649 -0.3102 430HEX C5 1379 4.410 2.799 2.265 0.3330 0.5150 -0.4207 430HEX C6 1380 4.334 2.914 2.199 -0.5679 0.2533 0.1524 431HEX C1 1381 5.448 0.239 1.026 0.0993 -0.3591 0.3078 431HEX C2 1382 5.507 0.109 1.079 -0.5403 -0.7033 0.1905 431HEX C3 1383 5.537 0.118 1.229 0.0124 0.0786 0.0396 431HEX C4 1384 5.585 3.008 1.302 0.6905 -0.0460 -0.6030 431HEX C5 1385 5.597 2.996 1.454 -0.1600 -0.0730 -0.5328 431HEX C6 1386 5.658 2.863 1.501 0.3620 0.3479 0.0019 432HEX C1 1387 5.023 0.740 2.901 0.4384 0.1996 -0.3567 432HEX C2 1388 4.940 0.831 2.811 0.4490 0.0630 -0.5067 432HEX C3 1389 4.967 0.980 2.835 -1.2157 0.2798 0.1533 432HEX C4 1390 4.949 1.029 2.979 -0.1255 0.0210 0.3870 432HEX C5 1391 4.808 0.998 0.015 -0.1816 -0.1768 0.1151 432HEX C6 1392 4.796 1.066 0.151 -0.3505 -0.1631 0.0935 433HEX C1 1393 4.267 0.996 0.743 0.4848 -0.2443 -0.1303 433HEX C2 1394 4.183 0.916 0.843 -0.2994 0.4985 -0.1863 433HEX C3 1395 4.045 0.888 0.784 -0.3072 0.4598 -0.1490 433HEX C4 1396 3.950 1.007 0.802 -0.5066 0.2650 0.0933 433HEX C5 1397 3.827 0.952 0.730 -0.4254 -0.1162 0.2391 433HEX C6 1398 3.707 1.047 0.733 -0.0829 0.3328 -0.0323 434HEX C1 1399 3.406 2.087 1.329 -0.4899 0.1999 0.7250 434HEX C2 1400 3.358 1.958 1.263 0.3637 0.1876 0.1104 434HEX C3 1401 3.221 1.974 1.198 0.3164 -0.5173 0.0299 434HEX C4 1402 3.135 1.847 1.204 -0.8542 0.2069 -0.9118 434HEX C5 1403 3.187 1.752 1.097 0.1936 0.3673 -0.5579 434HEX C6 1404 3.091 1.634 1.082 0.2987 0.2103 -0.0047 435HEX C1 1405 4.208 2.940 1.405 -0.2278 -0.0527 -0.6652 435HEX C2 1406 4.231 0.069 1.359 -0.2773 0.1844 0.0484 435HEX C3 1407 4.270 0.170 1.468 0.2066 -0.0299 0.0753 435HEX C4 1408 4.140 0.225 1.529 -0.0460 -0.3007 -0.2113 435HEX C5 1409 4.182 0.343 1.617 -0.1979 -0.2823 -0.1646 435HEX C6 1410 4.231 0.467 1.542 -0.1303 -0.3224 -0.1868 436HEX C1 1411 3.767 2.433 1.813 -0.3502 -0.1143 -0.1283 436HEX C2 1412 3.846 2.500 1.701 -0.1496 0.3482 0.2866 436HEX C3 1413 3.886 2.390 1.602 -0.4782 0.0848 0.4457 436HEX C4 1414 3.934 2.442 1.466 0.3795 -0.3339 0.5862 436HEX C5 1415 3.925 2.332 1.360 -0.2636 -0.0211 0.3100 436HEX C6 1416 3.787 2.301 1.303 -0.1444 -0.3634 0.2037 437HEX C1 1417 3.673 1.891 1.102 -0.7342 0.1602 -0.5921 437HEX C2 1418 3.674 2.021 1.020 0.1227 0.4144 -0.1901 437HEX C3 1419 3.613 1.994 0.882 0.1237 1.0669 -0.3193 437HEX C4 1420 3.462 2.018 0.873 -0.1271 -0.4418 -0.4200 437HEX C5 1421 3.432 2.168 0.875 0.3371 -0.3408 -0.8390 437HEX C6 1422 3.281 2.192 0.883 0.5032 0.5052 -0.1031 438HEX C1 1423 4.728 0.979 1.572 -0.4040 0.2972 0.5613 438HEX C2 1424 4.850 1.067 1.600 -0.2591 0.2182 0.1885 438HEX C3 1425 4.908 1.128 1.473 0.1228 -0.1655 0.1740 438HEX C4 1426 4.979 1.263 1.490 -0.4098 0.1379 -0.0024 438HEX C5 1427 5.024 1.324 1.357 -0.2469 0.3716 0.1589 438HEX C6 1428 5.089 1.461 1.379 0.1611 0.0973 0.6872 439HEX C1 1429 3.446 2.716 2.014 0.2056 -0.0083 -0.6443 439HEX C2 1430 3.328 2.715 2.111 0.8996 0.1929 0.2095 439HEX C3 1431 3.279 2.857 2.142 0.2930 0.0870 -0.2513 439HEX C4 1432 3.136 2.854 2.087 0.0628 -0.2065 0.3597 439HEX C5 1433 3.047 2.977 2.108 -0.3780 -0.5095 0.2681 439HEX C6 1434 3.020 2.991 2.258 -0.4852 -0.1463 0.2170 440HEX C1 1435 0.888 1.526 2.314 0.7695 0.3263 0.7608 440HEX C2 1436 0.903 1.657 2.236 -0.1713 -0.1229 -0.1876 440HEX C3 1437 0.817 1.772 2.291 0.2757 0.2252 -0.2166 440HEX C4 1438 0.844 1.821 2.433 -0.1191 0.2017 -0.1328 440HEX C5 1439 0.768 1.950 2.467 -0.1602 0.2217 -0.3001 440HEX C6 1440 0.800 2.001 2.608 0.1274 -0.4631 -0.1146 441HEX C1 1441 4.596 2.367 1.060 0.2907 -0.3556 0.3916 441HEX C2 1442 4.690 2.466 1.129 0.1143 0.5408 -0.6309 441HEX C3 1443 4.833 2.414 1.123 -0.1281 -0.1501 -0.4410 441HEX C4 1444 4.939 2.499 1.193 -0.1093 -0.4918 -0.0440 441HEX C5 1445 5.061 2.410 1.217 -0.0193 -0.4340 -0.2766 441HEX C6 1446 5.170 2.484 1.296 -0.4663 -0.4394 0.3598 442HEX C1 1447 5.815 1.936 1.579 0.4125 -0.1935 0.1717 442HEX C2 1448 5.725 1.998 1.473 0.1444 0.0887 0.5629 442HEX C3 1449 5.612 1.897 1.449 -0.2022 0.6047 -0.0196 442HEX C4 1450 5.514 1.929 1.336 -0.4409 -0.2595 -0.0597 442HEX C5 1451 5.406 2.033 1.369 0.3608 0.5018 0.2097 442HEX C6 1452 5.359 2.101 1.240 -0.2972 -0.0424 0.1516 443HEX C1 1453 4.564 1.596 1.391 0.1067 0.0846 -0.1634 443HEX C2 1454 4.453 1.496 1.423 -0.2198 0.4790 -0.0485 443HEX C3 1455 4.332 1.579 1.465 -0.1809 0.3899 0.2474 443HEX C4 1456 4.321 1.623 1.611 -0.4724 -0.1269 0.3860 443HEX C5 1457 4.290 1.505 1.703 -0.0362 -0.4794 0.0876 443HEX C6 1458 4.248 1.544 1.845 0.3196 -0.6668 0.2434 444HEX C1 1459 0.840 2.285 1.794 0.0043 0.2795 0.0551 444HEX C2 1460 0.924 2.327 1.673 0.1237 0.2998 0.1456 444HEX C3 1461 1.005 2.456 1.686 0.3321 0.2302 -0.4085 444HEX C4 1462 1.111 2.455 1.796 -0.1504 0.2919 0.0650 444HEX C5 1463 1.172 2.594 1.815 -0.4294 0.3261 0.7428 444HEX C6 1464 1.292 2.611 1.907 0.0439 -0.2301 0.2349 445HEX C1 1465 4.625 2.097 0.807 -0.4599 -0.0880 0.1422 445HEX C2 1466 4.764 2.033 0.807 -0.2695 0.3211 -0.0180 445HEX C3 1467 4.863 2.140 0.851 0.0872 0.0818 -0.2394 445HEX C4 1468 5.008 2.093 0.832 0.2559 0.6172 -0.2869 445HEX C5 1469 5.101 2.210 0.866 0.6924 0.3963 -0.7152 445HEX C6 1470 5.238 2.144 0.885 0.2421 -0.2890 0.2938 446HEX C1 1471 4.043 1.836 1.831 0.4003 0.2720 0.0069 446HEX C2 1472 4.092 1.964 1.899 -0.4380 0.5028 0.1917 446HEX C3 1473 4.091 2.075 1.795 -0.3204 -0.1297 -0.4933 446HEX C4 1474 4.087 2.211 1.865 -0.2713 -0.0478 -0.6493 446HEX C5 1475 4.221 2.284 1.855 -0.0147 -0.3853 0.2309 446HEX C6 1476 4.224 2.406 1.947 -0.2673 -0.0617 -0.1855 447HEX C1 1477 2.804 1.504 2.677 0.0815 0.3492 -0.2252 447HEX C2 1478 2.692 1.411 2.629 0.6641 -0.5958 0.2183 447HEX C3 1479 2.702 1.275 2.699 -0.4298 -0.5684 0.4447 447HEX C4 1480 2.638 1.156 2.628 0.0146 -0.4977 -0.0817 447HEX C5 1481 2.653 1.028 2.709 0.3320 -0.0757 0.5350 447HEX C6 1482 2.788 0.957 2.700 0.5130 0.3037 0.2488 448HEX C1 1483 5.915 0.660 2.271 -0.1723 0.4579 -0.1035 448HEX C2 1484 5.777 0.702 2.221 -0.0203 0.6257 -0.3853 448HEX C3 1485 5.791 0.808 2.112 0.4082 0.3231 -0.6249 448HEX C4 1486 5.658 0.853 2.050 0.1323 -0.4962 -0.6452 448HEX C5 1487 5.680 0.962 1.944 -0.2416 0.0878 -0.1331 448HEX C6 1488 5.736 1.090 2.007 0.0154 -0.0815 -0.0133 449HEX C1 1489 4.754 1.550 1.074 0.2581 -0.4196 0.0057 449HEX C2 1490 4.763 1.542 0.921 0.1653 -0.1983 -0.0106 449HEX C3 1491 4.703 1.664 0.851 1.1160 0.3208 0.0537 449HEX C4 1492 4.715 1.639 0.700 0.1565 -0.2905 0.0689 449HEX C5 1493 4.857 1.646 0.645 0.0988 0.3047 -0.0139 449HEX C6 1494 4.860 1.598 0.500 -0.2525 0.0106 0.0754 450HEX C1 1495 1.047 1.952 1.553 0.3453 -0.2795 0.0521 450HEX C2 1496 0.954 1.845 1.610 0.1187 -0.0549 0.1059 450HEX C3 1497 0.857 1.897 1.715 -0.5388 -0.3993 -0.3210 450HEX C4 1498 0.757 1.796 1.773 -0.7483 -0.1536 -0.2482 450HEX C5 1499 0.686 1.852 1.896 0.0290 0.1107 0.0839 450HEX C6 1500 0.590 1.747 1.952 0.0451 -0.2210 -0.5073 451HEX C1 1501 4.450 1.293 0.227 -0.5520 -0.5590 0.1762 451HEX C2 1502 4.441 1.251 0.080 -0.1973 -0.3817 0.1025 451HEX C3 1503 4.513 1.346 2.999 -0.6370 -0.3516 -0.2016 451HEX C4 1504 4.466 1.337 2.854 -0.4367 0.0006 -0.2895 451HEX C5 1505 4.548 1.443 2.781 0.1619 -0.3209 -0.0919 451HEX C6 1506 4.501 1.447 2.636 0.1205 0.2662 -0.0674 452HEX C1 1507 0.612 1.132 2.769 -0.5671 0.3253 -0.0881 452HEX C2 1508 0.565 0.991 2.806 0.4965 -0.0020 0.0352 452HEX C3 1509 0.628 0.879 2.723 -0.3161 0.1317 -0.7691 452HEX C4 1510 0.553 0.745 2.730 0.1940 -0.1079 0.1773 452HEX C5 1511 0.594 0.646 2.622 0.3799 0.2391 -0.0722 452HEX C6 1512 0.745 0.628 2.607 0.2693 -0.6924 -0.1475 453HEX C1 1513 2.855 1.967 1.833 -0.4611 -0.1418 0.4219 453HEX C2 1514 2.994 1.962 1.769 0.0374 -0.2256 1.4961 453HEX C3 1515 3.038 1.840 1.689 0.3097 0.9997 -0.2658 453HEX C4 1516 3.185 1.799 1.700 0.0561 0.2434 0.3420 453HEX C5 1517 3.205 1.748 1.843 -0.1763 -0.2339 0.2082 453HEX C6 1518 3.349 1.697 1.850 -0.0263 0.2001 0.3272 454HEX C1 1519 0.117 1.127 0.050 -0.1875 -0.3336 0.2218 454HEX C2 1520 0.040 0.994 0.044 -0.3350 -0.2360 -0.0331 454HEX C3 1521 0.094 0.895 2.956 0.5117 0.2669 -0.0846 454HEX C4 1522 0.083 0.939 2.810 -0.3407 -0.0448 -0.1161 454HEX C5 1523 0.149 0.833 2.721 -0.3508 -0.4175 0.3188 454HEX C6 1524 0.139 0.884 2.577 -0.1666 0.7352 0.7022 455HEX C1 1525 4.657 1.870 2.546 -0.3869 -0.2478 -0.3393 455HEX C2 1526 4.627 1.913 2.402 0.3034 0.0540 -0.3966 455HEX C3 1527 4.617 1.798 2.302 0.8095 -0.1204 -0.2532 455HEX C4 1528 4.599 1.835 2.155 -0.3038 0.2008 -0.0451 455HEX C5 1529 4.590 1.714 2.062 -0.1160 -0.0316 0.2398 455HEX C6 1530 4.555 1.743 1.916 0.3190 0.4189 0.2207 456HEX C1 1531 1.053 0.635 1.813 0.0250 -0.1599 0.0212 456HEX C2 1532 1.075 0.628 1.662 -0.2578 -0.4176 -0.0106 456HEX C3 1533 1.111 0.762 1.597 0.2490 -0.4463 0.2041 456HEX C4 1534 1.146 0.744 1.449 0.2347 0.1768 0.1197 456HEX C5 1535 1.152 0.876 1.372 0.1224 0.2497 0.2362 456HEX C6 1536 1.159 0.860 1.220 0.7160 -0.0747 0.2969 457HEX C1 1537 0.407 2.051 2.297 0.1996 0.5516 0.3044 457HEX C2 1538 0.282 2.103 2.225 -0.1828 -0.6663 0.0650 457HEX C3 1539 0.307 2.097 2.075 -0.0422 -0.6184 0.0854 457HEX C4 1540 0.175 2.123 2.001 0.0728 -0.0386 0.0855 457HEX C5 1541 0.059 2.030 2.036 -0.2989 0.2180 -0.4586 457HEX C6 1542 0.088 1.896 1.968 -0.7865 -0.2159 0.1807 458HEX C1 1543 3.835 2.824 0.214 0.4110 -0.0016 -0.0323 458HEX C2 1544 3.886 2.902 0.335 1.3527 -0.3745 -0.1769 458HEX C3 1545 3.867 0.038 0.325 0.2153 -0.5449 -0.8582 458HEX C4 1546 3.963 0.120 0.412 -0.6488 -0.5829 0.1432 458HEX C5 1547 3.927 0.269 0.421 0.0909 -0.3843 -0.1660 458HEX C6 1548 4.007 0.335 0.534 0.3780 -0.3520 -0.3869 459HEX C1 1549 5.579 1.929 0.616 -0.0264 0.0720 0.5936 459HEX C2 1550 5.730 1.953 0.607 -0.0052 -0.3266 -0.2645 459HEX C3 1551 5.787 2.058 0.703 0.0810 -0.7712 0.1794 459HEX C4 1552 5.939 2.048 0.692 0.1017 -0.2781 -0.0177 459HEX C5 1553 6.003 1.912 0.719 -0.0336 -0.2163 0.6146 459HEX C6 1554 0.115 1.959 0.748 0.0705 -0.0135 -0.2158 460HEX C1 1555 2.695 1.294 1.457 -0.2135 -0.0984 0.9784 460HEX C2 1556 2.652 1.439 1.480 0.0793 0.1689 -0.1034 460HEX C3 1557 2.765 1.542 1.481 -0.0752 0.3448 -0.3936 460HEX C4 1558 2.713 1.686 1.478 -0.1458 0.3128 -0.7349 460HEX C5 1559 2.619 1.716 1.595 0.3284 -0.3471 -0.1773 460HEX C6 1560 2.595 1.867 1.607 0.5804 -0.2850 -0.4335 461HEX C1 1561 1.286 1.665 2.518 0.1482 -0.1553 -0.2833 461HEX C2 1562 1.209 1.533 2.519 0.8119 -0.5454 -0.1546 461HEX C3 1563 1.251 1.454 2.643 0.2415 -0.6159 -0.0066 461HEX C4 1564 1.159 1.490 2.760 0.3755 -0.4019 0.0322 461HEX C5 1565 1.238 1.556 2.874 -0.0004 0.1464 -0.0192 461HEX C6 1566 1.152 1.587 2.996 0.2739 -0.0489 0.2267 462HEX C1 1567 5.532 1.752 0.074 -0.1277 -0.1727 -0.0130 462HEX C2 1568 5.488 1.868 0.164 0.2818 0.1803 -0.2670 462HEX C3 1569 5.365 1.957 0.146 0.0607 -0.0693 -0.0053 462HEX C4 1570 5.237 1.893 0.198 0.1234 0.5030 0.8584 462HEX C5 1571 5.119 1.986 0.170 -0.1113 0.0186 0.2350 462HEX C6 1572 5.122 2.112 0.257 -0.1382 0.3456 -0.2305 463HEX C1 1573 4.948 1.326 2.178 0.0606 -0.2290 0.3446 463HEX C2 1574 4.852 1.409 2.263 0.3748 0.3979 0.0868 463HEX C3 1575 4.933 1.472 2.376 -0.3285 0.5728 0.4942 463HEX C4 1576 4.859 1.578 2.459 -0.8427 0.4558 0.1882 463HEX C5 1577 4.924 1.600 2.596 0.4794 0.4098 -0.4198 463HEX C6 1578 4.929 1.463 2.664 0.4906 0.4102 -0.4198 464HEX C1 1579 5.509 1.489 2.153 -0.0850 -0.0085 0.2231 464HEX C2 1580 5.485 1.559 2.287 -0.0325 -0.1643 0.3149 464HEX C3 1581 5.337 1.544 2.323 -0.3663 1.0098 -0.4957 464HEX C4 1582 5.307 1.588 2.467 -0.3759 -0.3279 -0.0760 464HEX C5 1583 5.382 1.496 2.564 0.1415 0.2828 0.1068 464HEX C6 1584 5.332 1.509 2.709 0.0689 -0.3279 0.1382 465HEX C1 1585 5.147 1.747 1.041 -0.0636 -0.2234 -0.1423 465HEX C2 1586 5.295 1.753 1.001 -0.1060 0.2870 -0.2383 465HEX C3 1587 5.327 1.781 0.854 0.8883 -0.6345 -0.2101 465HEX C4 1588 5.293 1.657 0.771 0.7729 -0.6346 -0.1632 465HEX C5 1589 5.306 1.677 0.620 -0.4191 -0.3869 -0.2379 465HEX C6 1590 5.193 1.773 0.581 -0.2777 -0.0054 0.2911 466HEX C1 1591 5.539 2.823 2.015 -0.0403 0.2380 -0.2776 466HEX C2 1592 5.595 2.887 1.888 -0.8058 0.0258 -0.7288 466HEX C3 1593 5.703 2.995 1.899 -0.2368 -0.6241 0.2173 466HEX C4 1594 5.643 0.109 1.953 -0.4270 -0.2863 -0.7746 466HEX C5 1595 5.754 0.214 1.963 -0.4342 -0.3305 -0.1604 466HEX C6 1596 5.704 0.347 2.018 -0.1848 -0.2662 -0.0878 467HEX C1 1597 3.377 1.310 1.891 -0.1145 0.3087 -0.0125 467HEX C2 1598 3.297 1.262 2.013 -0.4846 -0.4658 -0.5537 467HEX C3 1599 3.335 1.118 2.049 0.3438 -0.0979 0.0862 467HEX C4 1600 3.253 1.070 2.169 0.0206 0.1989 -0.0158 467HEX C5 1601 3.297 0.929 2.210 -0.1601 0.2595 0.3874 467HEX C6 1602 3.444 0.925 2.252 0.3182 -0.5219 -1.2638 468HEX C1 1603 2.934 1.948 2.570 -0.1427 0.0195 -0.3390 468HEX C2 1604 2.783 1.931 2.587 -0.1422 0.1402 -0.2163 468HEX C3 1605 2.704 1.933 2.456 -0.5991 0.1274 0.0573 468HEX C4 1606 2.684 2.075 2.404 0.0597 0.3090 0.2818 468HEX C5 1607 2.577 2.080 2.295 0.2659 0.1138 0.0721 468HEX C6 1608 2.578 2.228 2.255 0.3329 0.0358 -0.2174 469HEX C1 1609 4.288 1.134 1.866 -0.3794 0.2724 -0.5529 469HEX C2 1610 4.417 1.217 1.865 -0.3534 0.2433 0.2076 469HEX C3 1611 4.510 1.210 1.986 -0.4020 0.0851 0.2352 469HEX C4 1612 4.614 1.321 1.970 -0.6582 0.2763 -0.1066 469HEX C5 1613 4.724 1.298 1.866 -0.5574 0.6218 -0.0784 469HEX C6 1614 4.818 1.414 1.833 -0.0473 -0.0487 -1.0353 470HEX C1 1615 3.875 0.075 1.218 0.2933 -0.0251 -0.0740 470HEX C2 1616 3.776 2.976 1.198 0.3232 -0.0505 -0.0768 470HEX C3 1617 3.796 2.873 1.309 -0.0473 -0.4664 -0.3890 470HEX C4 1618 3.673 2.782 1.321 -0.0931 -0.4197 -0.4977 470HEX C5 1619 3.671 2.688 1.442 -0.5447 -0.2271 -0.3538 470HEX C6 1620 3.656 2.772 1.569 -0.1479 0.0012 -0.4566 471HEX C1 1621 3.013 0.391 2.633 -0.0619 0.2352 -0.0731 471HEX C2 1622 2.955 0.485 2.739 -0.3591 -0.0572 0.0259 471HEX C3 1623 2.950 0.403 2.868 0.0859 -0.0796 0.0304 471HEX C4 1624 2.975 0.498 2.985 -0.4656 0.4012 -0.2394 471HEX C5 1625 2.962 0.435 0.108 -0.3125 0.9936 0.0474 471HEX C6 1626 2.817 0.444 0.156 -0.3308 -0.2887 0.2690 472HEX C1 1627 5.206 2.486 0.109 -0.2551 0.6324 -0.5765 472HEX C2 1628 5.208 2.492 0.262 0.3566 0.5132 -0.5779 472HEX C3 1629 5.068 2.502 0.324 0.4545 0.6263 -0.3746 472HEX C4 1630 5.069 2.506 0.477 0.0763 -0.1002 -0.3441 472HEX C5 1631 4.928 2.542 0.524 0.1705 -0.5103 0.2661 472HEX C6 1632 4.903 2.538 0.675 -0.0966 -0.4849 0.2230 473HEX C1 1633 5.200 2.311 1.665 0.1421 -0.8397 -0.6020 473HEX C2 1634 5.296 2.192 1.684 0.2758 -0.6841 -0.2884 473HEX C3 1635 5.269 2.145 1.827 0.6160 0.0486 0.0237 473HEX C4 1636 5.363 2.036 1.880 -0.3310 -0.4521 0.7149 473HEX C5 1637 5.496 2.103 1.915 -0.4015 0.2795 -0.3490 473HEX C6 1638 5.607 2.016 1.975 -0.2475 0.4689 -0.3560 474HEX C1 1639 2.840 1.769 0.084 -0.4234 0.2767 -0.1996 474HEX C2 1640 2.852 1.922 0.085 -0.4504 0.2782 0.4212 474HEX C3 1641 2.968 1.970 3.014 0.0744 -0.1878 0.8573 474HEX C4 1642 2.967 2.122 3.002 0.1881 -0.2585 -0.1765 474HEX C5 1643 3.104 2.157 2.943 0.2487 -0.2221 -0.0165 474HEX C6 1644 3.142 2.300 2.982 0.3090 -0.2394 -0.0122 475HEX C1 1645 2.929 2.680 0.053 -1.2966 0.4229 -0.1096 475HEX C2 1646 2.910 2.625 2.927 0.1751 -0.4034 -0.0029 475HEX C3 1647 2.762 2.627 2.889 0.1394 -0.4488 0.1343 475HEX C4 1648 2.740 2.567 2.750 -0.1795 -0.4785 0.1954 475HEX C5 1649 2.732 2.416 2.771 -0.3993 -0.4488 0.3286 475HEX C6 1650 2.708 2.352 2.634 -0.1267 -0.0697 0.1013 476HEX C1 1651 4.675 2.119 1.844 -0.3294 0.0724 -0.1247 476HEX C2 1652 4.644 2.237 1.936 -0.0556 -0.1983 0.3183 476HEX C3 1653 4.770 2.292 2.003 -0.0560 0.2605 -0.0555 476HEX C4 1654 4.748 2.412 2.096 -0.3818 -0.2460 0.5226 476HEX C5 1655 4.694 2.373 2.234 -0.1962 0.2277 0.7299 476HEX C6 1656 4.776 2.277 2.320 0.5237 0.9143 0.8230 477HEX C1 1657 4.632 1.995 0.419 0.1218 -0.1501 0.4816 477HEX C2 1658 4.583 2.134 0.378 -0.0840 -0.2957 0.2291 477HEX C3 1659 4.650 2.172 0.246 0.4127 -0.2727 0.4883 477HEX C4 1660 4.589 2.304 0.198 1.0173 -0.0617 0.2934 477HEX C5 1661 4.655 2.347 0.067 0.1167 0.2865 -0.0522 477HEX C6 1662 4.602 2.463 2.998 -0.2406 0.2176 0.0761 478HEX C1 1663 1.007 2.248 0.784 -0.2154 0.1707 -0.2642 478HEX C2 1664 0.933 2.120 0.822 -0.1038 0.1075 -0.2591 478HEX C3 1665 0.964 2.047 0.953 -0.5039 -0.1624 -0.3123 478HEX C4 1666 0.881 2.123 1.057 -0.2666 0.3292 -0.4784 478HEX C5 1667 0.852 2.017 1.164 1.0852 0.6544 0.2442 478HEX C6 1668 0.787 2.066 1.293 -0.1038 0.4583 -0.2644 479HEX C1 1669 3.736 0.959 1.140 0.1510 -0.4816 0.0811 479HEX C2 1670 3.658 0.997 1.266 0.8129 -0.1789 0.4086 479HEX C3 1671 3.509 0.960 1.261 0.8134 -0.1052 -0.2404 479HEX C4 1672 3.492 0.808 1.258 -0.0360 -0.0068 -0.4606 479HEX C5 1673 3.342 0.780 1.271 -0.0418 0.0268 -0.4577 479HEX C6 1674 3.241 0.833 1.169 -0.3653 0.1166 -0.0935 480HEX C1 1675 0.737 2.666 1.891 -0.0756 -0.0668 -0.2435 480HEX C2 1676 0.787 2.753 1.776 -0.2349 -0.1893 -0.4047 480HEX C3 1677 0.704 2.738 1.648 -0.2756 0.1075 -0.4146 480HEX C4 1678 0.752 2.842 1.547 -0.1804 0.6234 0.1618 480HEX C5 1679 0.636 2.857 1.448 0.0706 -0.0282 -0.2328 480HEX C6 1680 0.659 2.962 1.339 0.3756 0.1867 0.0353 481HEX C1 1681 0.031 2.828 2.623 -0.0797 -0.1037 -0.5717 481HEX C2 1682 5.909 2.817 2.612 -0.0886 -0.1606 -0.4006 481HEX C3 1683 5.847 2.868 2.481 -0.2544 0.4684 -0.0801 481HEX C4 1684 5.702 2.821 2.467 -0.0145 -0.0779 -0.7483 481HEX C5 1685 5.695 2.668 2.467 0.4149 -0.0994 -0.1077 481HEX C6 1686 5.577 2.628 2.379 0.0973 -0.4393 0.4735 482HEX C1 1687 5.452 2.394 2.605 0.2294 -0.3542 -0.4047 482HEX C2 1688 5.392 2.366 2.742 -0.1569 -0.1936 -0.5409 482HEX C3 1689 5.314 2.235 2.760 -0.0186 -0.1944 0.0738 482HEX C4 1690 5.402 2.114 2.732 -0.1828 -0.2892 -0.0303 482HEX C5 1691 5.333 1.985 2.777 -0.2196 -0.1969 0.1761 482HEX C6 1692 5.417 1.860 2.748 -0.5262 -0.2880 -0.3168 483HEX C1 1693 3.096 2.643 2.553 -0.8141 0.1404 0.7874 483HEX C2 1694 3.072 2.492 2.566 0.0005 -0.0479 0.2073 483HEX C3 1695 3.172 2.421 2.474 -0.0460 0.1659 -0.0117 483HEX C4 1696 3.125 2.289 2.414 0.3136 0.0368 -0.0138 483HEX C5 1697 3.033 2.324 2.297 -0.1255 -0.3687 0.2069 483HEX C6 1698 2.997 2.213 2.197 0.1222 0.0473 -0.3447 484HEX C1 1699 3.484 2.552 2.740 -0.6825 -0.0330 0.1948 484HEX C2 1700 3.561 2.544 2.872 -0.4499 0.0441 0.0643 484HEX C3 1701 3.519 2.659 2.963 0.1177 0.0532 0.3215 484HEX C4 1702 3.558 2.796 2.908 -0.0658 0.0596 0.2077 484HEX C5 1703 3.518 2.899 3.014 -0.2811 0.1518 0.0390 484HEX C6 1704 3.571 0.024 2.984 0.1040 0.1177 0.5477 485HEX C1 1705 1.162 2.577 0.718 -0.0944 -0.0429 0.3848 485HEX C2 1706 1.149 2.572 0.566 0.3323 -0.0527 0.3470 485HEX C3 1707 1.035 2.653 0.505 0.2946 -0.2293 0.1835 485HEX C4 1708 1.040 2.647 0.352 0.5398 -0.1087 0.1879 485HEX C5 1709 0.914 2.713 0.298 0.2132 -0.6793 0.2503 485HEX C6 1710 0.900 2.705 0.145 -0.4456 -0.5103 0.2967 486HEX C1 1711 4.383 0.167 0.784 -0.8540 -0.4119 -0.3585 486HEX C2 1712 4.465 0.258 0.691 -0.1531 -0.3330 0.3307 486HEX C3 1713 4.372 0.340 0.602 0.3208 0.7996 0.8708 486HEX C4 1714 4.458 0.417 0.501 -0.4813 0.1671 -0.3070 486HEX C5 1715 4.382 0.524 0.423 -0.5528 -0.1769 -0.7211 486HEX C6 1716 4.349 0.635 0.524 -0.2404 -0.4694 -0.2918 487HEX C1 1717 4.160 0.709 1.851 0.2882 -0.5587 0.5464 487HEX C2 1718 4.299 0.775 1.851 -0.1262 0.3413 -0.1358 487HEX C3 1719 4.393 0.690 1.936 -0.2835 0.2794 -0.0226 487HEX C4 1720 4.539 0.728 1.910 -0.0690 0.0325 0.7975 487HEX C5 1721 4.593 0.837 2.002 -0.0719 0.3037 0.4782 487HEX C6 1722 4.744 0.854 1.981 -0.1037 0.1471 0.1193 488HEX C1 1723 4.070 2.170 0.495 0.6404 0.0042 0.1579 488HEX C2 1724 4.011 2.071 0.595 -0.0218 0.2644 0.0329 488HEX C3 1725 3.875 2.026 0.542 -0.1438 0.3634 0.2591 488HEX C4 1726 3.828 1.892 0.600 -0.2009 0.3510 0.1847 488HEX C5 1727 3.685 1.865 0.552 -0.2398 0.2726 0.3405 488HEX C6 1728 3.677 1.725 0.491 -0.7873 0.4628 -0.0296 489HEX C1 1729 3.310 2.278 1.591 0.9207 -0.6022 -0.3501 489HEX C2 1730 3.362 2.321 1.728 -0.4184 -0.2500 0.0580 489HEX C3 1731 3.373 2.194 1.813 0.1288 -0.0262 0.3223 489HEX C4 1732 3.422 2.226 1.955 0.1025 0.0816 0.3071 489HEX C5 1733 3.358 2.123 2.048 -0.0255 -0.1800 -0.0663 489HEX C6 1734 3.427 2.139 2.184 -0.1817 -0.2353 0.0194 490HEX C1 1735 4.174 2.177 1.057 0.1372 0.1850 0.0260 490HEX C2 1736 4.227 2.034 1.046 -0.1999 0.0824 -0.3049 490HEX C3 1737 4.347 2.016 1.140 -0.2572 0.5860 -0.1304 490HEX C4 1738 4.306 2.023 1.287 0.0369 0.1594 -0.0245 490HEX C5 1739 4.421 1.997 1.384 -0.0640 -0.5150 -0.0809 490HEX C6 1740 4.355 2.019 1.521 0.0319 -0.6130 -0.0192 491HEX C1 1741 1.158 2.040 2.012 0.5767 -0.1062 -0.5406 491HEX C2 1742 1.266 1.931 2.022 0.5557 -0.0829 -0.0812 491HEX C3 1743 1.264 1.839 1.900 0.2115 0.3799 -0.4286 491HEX C4 1744 1.361 1.725 1.931 0.5468 0.8130 0.1550 491HEX C5 1745 1.328 1.596 1.855 0.6388 0.7863 0.1599 491HEX C6 1746 1.446 1.500 1.868 -0.1359 -0.1205 0.5681 492HEX C1 1747 0.038 2.815 1.975 -0.3708 0.5100 0.3508 492HEX C2 1748 6.002 2.746 2.094 -0.2033 0.1690 0.2462 492HEX C3 1749 5.969 2.605 2.043 0.1430 0.1309 0.1231 492HEX C4 1750 5.857 2.536 2.121 0.0484 0.3692 0.2015 492HEX C5 1751 5.836 2.394 2.067 -0.6618 0.2906 0.6731 492HEX C6 1752 5.761 2.391 1.934 -0.1557 -0.4011 0.3939 493HEX C1 1753 5.333 2.142 2.302 -0.0922 0.1391 -0.1783 493HEX C2 1754 5.250 2.016 2.279 0.0902 -0.0776 0.3185 493HEX C3 1755 5.109 2.054 2.234 0.4238 -0.1149 -0.7880 493HEX C4 1756 5.023 1.929 2.218 0.3486 -0.1226 -0.3173 493HEX C5 1757 5.072 1.837 2.106 0.2342 -0.2450 -0.2674 493HEX C6 1758 4.964 1.734 2.073 -0.2949 0.1531 0.2083 494HEX C1 1759 3.152 0.411 2.148 -0.3976 -0.7089 0.8719 494HEX C2 1760 3.259 0.320 2.089 0.0656 0.2280 0.2408 494HEX C3 1761 3.239 0.304 1.938 -0.0839 0.2952 0.2537 494HEX C4 1762 3.347 0.239 1.851 -0.0284 0.2392 0.3642 494HEX C5 1763 3.305 0.092 1.839 0.1553 0.2425 -0.3414 494HEX C6 1764 3.394 0.001 1.755 -0.3413 -0.4821 -0.0910 495HEX C1 1765 0.175 0.969 2.141 0.3347 0.2705 0.1168 495HEX C2 1766 0.283 0.899 2.223 -0.2089 -0.2794 0.3735 495HEX C3 1767 0.405 0.987 2.254 -0.4547 0.1282 0.1957 495HEX C4 1768 0.521 0.908 2.315 -0.2586 0.5527 0.3696 495HEX C5 1769 0.626 1.009 2.363 0.1393 0.2805 0.0755 495HEX C6 1770 0.712 1.072 2.253 0.5192 -0.4038 -0.0273 496HEX C1 1771 3.218 1.121 0.982 -0.0093 0.3831 -0.8998 496HEX C2 1772 3.356 1.117 0.915 -0.0167 -0.4240 -0.8727 496HEX C3 1773 3.396 1.231 0.822 -0.0123 0.4257 0.1567 496HEX C4 1774 3.396 1.374 0.878 0.3126 0.2526 0.6022 496HEX C5 1775 3.445 1.480 0.780 -0.1991 0.1309 0.2064 496HEX C6 1776 3.456 1.612 0.858 0.4729 0.4020 -0.3305 497HEX C1 1777 5.455 0.742 0.747 -0.4891 0.4980 0.4350 497HEX C2 1778 5.387 0.643 0.842 -0.6426 -0.3183 -0.5069 497HEX C3 1779 5.271 0.700 0.924 -0.0718 0.3183 -0.1317 497HEX C4 1780 5.322 0.796 1.033 -0.7598 0.6494 -0.0964 497HEX C5 1781 5.220 0.799 1.147 -0.7213 -0.1828 -0.0278 497HEX C6 1782 5.204 0.670 1.227 -0.1564 -0.2528 -0.0179 498HEX C1 1783 5.200 2.851 1.036 -0.3204 0.2334 -0.5241 498HEX C2 1784 5.327 2.770 1.012 -0.4424 0.0799 -0.6498 498HEX C3 1785 5.292 2.645 0.931 -0.5489 -0.3252 0.0176 498HEX C4 1786 5.407 2.544 0.933 -0.3975 -0.1463 0.5631 498HEX C5 1787 5.388 2.457 0.809 -0.0740 -0.1614 0.5225 498HEX C6 1788 5.508 2.367 0.781 -0.5897 -0.5187 -0.6265 499HEX C1 1789 1.050 2.762 1.178 0.0854 -0.2142 0.0860 499HEX C2 1790 1.059 2.910 1.220 0.3173 -0.2491 0.1632 499HEX C3 1791 1.112 2.930 1.362 -0.1955 0.2488 0.2871 499HEX C4 1792 1.056 0.051 1.404 0.0559 0.4454 -0.0111 499HEX C5 1793 1.103 0.180 1.337 -0.4836 0.2932 -0.6964 499HEX C6 1794 1.042 0.308 1.396 -0.4938 -0.1692 0.3238 500HEX C1 1795 2.992 0.692 2.381 0.1730 0.2031 -0.0998 500HEX C2 1796 2.876 0.730 2.289 -0.3008 -0.1939 0.3241 500HEX C3 1797 2.909 0.854 2.205 0.5653 -0.4622 0.2515 500HEX C4 1798 2.868 0.973 2.292 -0.1294 0.0027 -0.6931 500HEX C5 1799 2.898 1.103 2.217 -0.9617 0.1635 -0.7575 500HEX C6 1800 2.880 1.220 2.314 0.5547 -0.3688 0.1986 501HEX C1 1801 3.544 1.477 1.385 0.0963 -0.3156 0.0122 501HEX C2 1802 3.525 1.385 1.505 -0.5060 -0.3701 -0.1217 501HEX C3 1803 3.375 1.389 1.537 -0.3652 -0.1726 0.5291 501HEX C4 1804 3.284 1.340 1.424 0.2541 0.0923 -0.0888 501HEX C5 1805 3.139 1.383 1.445 0.3318 0.3161 -0.0006 501HEX C6 1806 3.055 1.346 1.322 -0.0897 0.7083 0.1652 502HEX C1 1807 5.460 2.570 1.575 0.4207 -0.3514 0.1767 502HEX C2 1808 5.522 2.450 1.503 0.3494 -0.3646 0.1372 502HEX C3 1809 5.642 2.495 1.418 -0.1181 0.3923 -0.1358 502HEX C4 1810 5.715 2.382 1.346 0.0819 0.3448 0.1402 502HEX C5 1811 5.655 2.314 1.223 0.0958 -0.4281 0.5534 502HEX C6 1812 5.748 2.225 1.140 0.2830 0.6076 -0.3804 503HEX C1 1813 2.778 2.666 1.268 0.1865 -0.0670 -0.1793 503HEX C2 1814 2.853 2.613 1.146 0.1174 0.0903 -0.2908 503HEX C3 1815 2.925 2.730 1.078 -0.0716 0.3240 -0.0890 503HEX C4 1816 2.835 2.812 0.984 0.0502 0.0532 -0.4434 503HEX C5 1817 2.913 2.925 0.917 0.2962 0.3752 0.3742 503HEX C6 1818 2.953 0.032 1.000 -0.1456 0.6946 0.1216 504HEX C1 1819 5.521 2.712 0.075 -0.6120 0.3102 -0.1510 504HEX C2 1820 5.542 2.715 2.939 0.2917 0.1447 -0.0350 504HEX C3 1821 5.641 2.605 2.901 -0.2705 -0.3293 -0.1430 504HEX C4 1822 5.783 2.632 2.950 -0.4536 -0.1810 0.3059 504HEX C5 1823 5.890 2.556 2.873 0.0070 0.0397 0.7178 504HEX C6 1824 6.031 2.589 2.924 0.2073 -0.5024 0.5314 505HEX C1 1825 5.381 0.277 0.599 -0.1780 -0.2381 -0.2823 505HEX C2 1826 5.323 0.338 0.471 -0.0347 0.3626 -0.0643 505HEX C3 1827 5.402 0.457 0.416 -0.0427 0.5606 0.3502 505HEX C4 1828 5.384 0.466 0.265 0.0461 0.0754 0.3070 505HEX C5 1829 5.485 0.562 0.200 -0.5358 0.1352 -0.5257 505HEX C6 1830 5.626 0.504 0.188 -0.6163 -0.1591 -0.0851 506HEX C1 1831 3.906 1.310 1.272 -0.1673 0.4333 0.5344 506HEX C2 1832 4.033 1.313 1.359 0.1099 -0.1394 0.1581 506HEX C3 1833 4.140 1.222 1.297 0.5007 0.4577 -0.0544 506HEX C4 1834 4.110 1.072 1.300 -0.2182 0.5971 0.0505 506HEX C5 1835 4.086 0.999 1.432 -0.7240 0.2288 -0.2422 506HEX C6 1836 4.212 1.013 1.518 -0.5989 -0.4089 -0.3143 507HEX C1 1837 5.729 0.904 2.812 0.3002 -0.9781 0.0511 507HEX C2 1838 5.703 0.882 2.961 -0.3586 -0.3117 0.0390 507HEX C3 1839 5.573 0.959 2.989 -0.0079 0.3034 -0.0209 507HEX C4 1840 5.586 1.111 2.999 0.0078 0.3034 -0.0384 507HEX C5 1841 5.461 1.175 0.044 0.1116 -0.3662 0.9118 507HEX C6 1842 5.482 1.326 0.054 -0.1924 -0.2671 0.1348 508HEX C1 1843 4.211 2.198 2.997 0.1603 -0.0663 0.4507 508HEX C2 1844 4.221 2.061 2.931 0.4589 0.1765 -0.0175 508HEX C3 1845 4.359 2.042 2.869 0.2201 0.3362 -0.6001 508HEX C4 1846 4.437 1.967 2.976 -0.5301 0.2209 -0.1264 508HEX C5 1847 4.413 1.816 2.975 0.2845 0.0844 -0.1258 508HEX C6 1848 4.482 1.729 0.065 0.4769 0.0245 -0.3013 509HEX C1 1849 0.091 0.190 0.722 -0.1936 -0.4236 0.0520 509HEX C2 1850 5.974 0.176 0.760 -0.1345 -0.4847 0.2627 509HEX C3 1851 5.884 0.279 0.691 -0.2710 -0.7469 0.0427 509HEX C4 1852 5.880 0.273 0.539 -0.0290 0.3445 -0.0165 509HEX C5 1853 5.808 0.147 0.490 0.0396 0.1799 0.3071 509HEX C6 1854 5.746 0.145 0.350 0.1976 -0.0532 0.2392 510HEX C1 1855 3.409 2.487 0.271 -0.0553 0.0475 0.2568 510HEX C2 1856 3.307 2.406 0.351 -0.0425 -0.0086 0.2166 510HEX C3 1857 3.250 2.500 0.457 0.0738 0.0147 0.2588 510HEX C4 1858 3.339 2.502 0.582 0.2290 -0.1173 0.1495 510HEX C5 1859 3.275 2.601 0.679 0.2422 0.0427 -0.0035 510HEX C6 1860 3.350 2.611 0.812 0.5885 0.4194 -0.2232 511HEX C1 1861 0.124 2.943 0.500 -0.0440 -0.6131 0.0751 511HEX C2 1862 0.250 2.868 0.456 0.0551 -0.7961 0.6653 511HEX C3 1863 0.262 2.871 0.304 0.3800 -0.3085 0.6999 511HEX C4 1864 0.377 2.789 0.244 0.3643 0.2238 -0.0858 511HEX C5 1865 0.406 2.833 0.101 0.1156 0.5947 -0.0250 511HEX C6 1866 0.496 2.735 0.025 -0.1088 0.2244 0.1831 512HEX C1 1867 0.979 1.183 2.493 0.2400 0.0206 0.0198 512HEX C2 1868 1.032 1.081 2.594 0.1133 -0.1021 -0.0367 512HEX C3 1869 1.108 0.967 2.526 0.3634 0.0167 0.0408 512HEX C4 1870 1.153 0.862 2.628 0.1785 0.4539 0.5765 512HEX C5 1871 1.145 0.738 2.538 -0.2797 0.6268 0.3737 512HEX C6 1872 1.268 0.736 2.446 0.0264 0.2984 0.7876 513HEX C1 1873 3.333 0.439 0.288 -0.1550 -0.1875 0.1807 513HEX C2 1874 3.305 0.475 0.434 0.8019 -0.0989 0.3516 513HEX C3 1875 3.219 0.369 0.504 0.0101 0.3678 0.1010 513HEX C4 1876 3.298 0.252 0.562 0.0600 0.3159 -0.0705 513HEX C5 1877 3.322 0.238 0.713 -0.1074 -0.0425 -0.0762 513HEX C6 1878 3.181 0.240 0.772 -0.2355 0.2534 -0.3857 514HEX C1 1879 4.307 1.365 2.256 -0.3717 -0.7754 0.2161 514HEX C2 1880 4.177 1.419 2.316 -0.3781 -0.6516 0.0929 514HEX C3 1881 4.204 1.491 2.449 0.0437 0.1498 -0.4153 514HEX C4 1882 4.076 1.536 2.520 0.0492 -0.0924 -0.2491 514HEX C5 1883 4.123 1.615 2.642 0.2337 0.6538 -0.7924 514HEX C6 1884 4.002 1.651 2.730 0.7092 0.4203 -0.0308 515HEX C1 1885 4.400 0.644 2.335 0.6160 0.4047 -0.4701 515HEX C2 1886 4.480 0.662 2.464 -0.0327 -0.0638 0.0025 515HEX C3 1887 4.526 0.808 2.466 0.0872 -0.0973 -0.2728 515HEX C4 1888 4.571 0.864 2.601 -0.3333 -0.3324 -0.0308 515HEX C5 1889 4.565 1.016 2.618 0.2437 -0.3563 0.3853 515HEX C6 1890 4.644 1.098 2.516 0.0749 -0.1035 0.4565 516HEX C1 1891 3.274 1.679 2.219 0.0807 -0.2233 -0.3262 516HEX C2 1892 3.212 1.599 2.334 -0.0607 0.2612 -0.0613 516HEX C3 1893 3.304 1.619 2.455 0.0717 -0.3092 -0.0634 516HEX C4 1894 3.288 1.760 2.513 0.1808 -0.3019 -0.0505 516HEX C5 1895 3.348 1.797 2.648 0.0841 -0.0211 -0.0843 516HEX C6 1896 3.501 1.797 2.661 0.0894 -0.0599 -0.1521 517HEX C1 1897 3.781 1.818 2.201 0.0220 0.0455 -0.0856 517HEX C2 1898 3.777 1.712 2.311 0.0317 0.1896 0.0525 517HEX C3 1899 3.715 1.584 2.257 0.0648 0.1105 0.2013 517HEX C4 1900 3.685 1.480 2.366 -0.4554 -0.2040 -0.2340 517HEX C5 1901 3.607 1.359 2.315 -1.1630 0.0674 0.1991 517HEX C6 1902 3.691 1.267 2.227 -0.5055 0.1373 0.7478 518HEX C1 1903 4.749 0.046 0.090 0.2482 -0.0572 -0.4403 518HEX C2 1904 4.857 0.136 0.151 0.3779 -0.0879 -0.6255 518HEX C3 1905 4.992 0.063 0.153 0.1843 -0.4368 0.1675 518HEX C4 1906 5.103 0.164 0.178 -0.0607 -0.0673 -0.2193 518HEX C5 1907 5.240 0.099 0.160 0.0480 0.0328 0.2127 518HEX C6 1908 5.262 2.993 0.251 0.5719 -0.0134 0.0323 519HEX C1 1909 4.355 1.756 0.442 -0.8088 -0.1354 -0.5621 519HEX C2 1910 4.367 1.611 0.490 -0.0022 0.2400 0.4067 519HEX C3 1911 4.253 1.518 0.449 0.1442 0.4522 -0.5015 519HEX C4 1912 4.118 1.577 0.487 0.3689 0.6466 0.0093 519HEX C5 1913 3.994 1.496 0.446 0.5362 0.3325 0.1259 519HEX C6 1914 3.968 1.372 0.532 0.1832 0.1848 -0.1929 520HEX C1 1915 3.866 2.316 0.835 0.1027 -0.1411 -0.8174 520HEX C2 1916 3.737 2.393 0.803 0.0186 -0.2128 -0.6497 520HEX C3 1917 3.767 2.492 0.691 0.0869 0.3324 -0.1534 520HEX C4 1918 3.760 2.417 0.558 0.5761 0.0098 -0.0018 520HEX C5 1919 3.779 2.527 0.453 0.0135 0.0617 -0.0510 520HEX C6 1920 3.825 2.456 0.326 -0.1600 -0.4855 0.1875 521HEX C1 1921 5.992 2.405 0.370 0.0685 -0.0844 0.2540 521HEX C2 1922 0.081 2.326 0.422 0.1959 0.0628 0.1852 521HEX C3 1923 0.176 2.301 0.305 0.0074 -0.2234 0.0934 521HEX C4 1924 0.317 2.335 0.355 -0.0955 0.2875 0.0417 521HEX C5 1925 0.412 2.330 0.236 0.4134 0.0742 0.4536 521HEX C6 1926 0.536 2.419 0.236 0.4755 -0.0082 -0.0020 522HEX C1 1927 3.785 0.325 2.971 -0.0374 0.8714 -0.5587 522HEX C2 1928 3.841 0.416 0.066 0.1068 0.0991 0.0177 522HEX C3 1929 3.722 0.480 0.138 -0.1795 -0.3310 -0.0707 522HEX C4 1930 3.781 0.577 0.241 -0.2900 -0.1812 -0.1499 522HEX C5 1931 3.686 0.674 0.312 0.6853 0.3873 0.3969 522HEX C6 1932 3.742 0.728 0.444 -0.3519 0.5279 0.7868 523HEX C1 1933 3.854 0.660 1.254 0.1053 -0.7368 0.1047 523HEX C2 1934 3.985 0.581 1.254 0.1141 -0.7259 -0.5328 523HEX C3 1935 4.071 0.610 1.131 -0.6465 0.5457 -0.7928 523HEX C4 1936 4.183 0.507 1.116 -0.9879 -0.0703 0.7018 523HEX C5 1937 4.145 0.366 1.069 0.1031 0.0299 -0.5421 523HEX C6 1938 4.061 0.348 0.943 -0.3703 -0.2064 -0.1964 524HEX C1 1939 3.473 2.889 0.470 0.2020 -0.1439 -0.1963 524HEX C2 1940 3.584 2.888 0.576 0.1159 0.4763 -0.0957 524HEX C3 1941 3.556 2.965 0.705 -0.2962 -0.0426 0.1297 524HEX C4 1942 3.652 2.915 0.813 -0.2309 -0.2644 -0.0308 524HEX C5 1943 3.798 2.950 0.780 -0.2912 -0.0056 -0.0242 524HEX C6 1944 3.816 0.086 0.772 -0.5422 0.0646 0.6122 525HEX C1 1945 2.926 2.300 0.582 0.2961 -0.5452 -0.1790 525HEX C2 1946 2.819 2.191 0.566 -0.2109 -0.0609 -0.1272 525HEX C3 1947 2.826 2.085 0.675 0.0186 -0.3812 -0.4504 525HEX C4 1948 2.789 2.155 0.806 0.6513 -0.1606 -0.3896 525HEX C5 1949 2.809 2.064 0.927 0.6557 0.0620 -0.2201 525HEX C6 1950 2.914 2.130 1.016 0.2167 -0.1447 0.4575 526HEX C1 1951 0.272 0.448 2.858 -0.2817 0.0173 -0.0658 526HEX C2 1952 0.189 0.409 2.735 0.0890 -0.3804 -0.1912 526HEX C3 1953 0.254 0.312 2.636 0.0447 -0.2814 -0.3182 526HEX C4 1954 0.203 0.327 2.493 -0.1536 0.0227 -0.2164 526HEX C5 1955 0.237 0.460 2.426 1.0134 -0.2724 -0.2211 526HEX C6 1956 0.196 0.462 2.279 -0.4856 -0.2084 0.1891 527HEX C1 1957 0.026 0.075 1.229 0.6696 0.2484 -0.0319 527HEX C2 1958 0.101 0.078 1.363 0.5189 -0.2635 0.0661 527HEX C3 1959 0.033 0.162 1.472 0.1883 -0.1890 -0.1943 527HEX C4 1960 0.095 0.137 1.610 -0.2008 0.1595 0.0439 527HEX C5 1961 0.077 0.238 1.724 -0.7946 0.2093 -0.0925 527HEX C6 1962 0.114 0.181 1.861 0.0704 -0.4384 -0.5894 528HEX C1 1963 5.927 1.947 2.860 -0.5204 -0.3826 0.1247 528HEX C2 1964 5.801 2.026 2.894 -0.4737 -0.4585 0.4698 528HEX C3 1965 5.822 2.089 0.017 0.1503 -0.3354 0.3202 528HEX C4 1966 5.702 2.180 0.041 -0.0374 -0.4781 -0.0700 528HEX C5 1967 5.692 2.245 0.179 -0.2224 -0.0917 -0.2627 528HEX C6 1968 5.572 2.339 0.177 0.2090 0.4623 -0.6832 529HEX C1 1969 5.827 2.793 0.320 0.0427 -0.5672 0.0570 529HEX C2 1970 5.708 2.730 0.392 -0.1690 -0.2965 -0.0566 529HEX C3 1971 5.616 2.838 0.450 0.0578 -0.2856 0.2863 529HEX C4 1972 5.496 2.769 0.514 -0.6159 -0.0122 -0.6596 529HEX C5 1973 5.408 2.886 0.559 0.1637 0.3264 0.0020 529HEX C6 1974 5.289 2.859 0.651 0.2154 0.1980 0.0310 530HEX C1 1975 3.056 0.543 0.887 0.1427 -0.2177 -0.0037 530HEX C2 1976 3.195 0.599 0.920 0.1473 -0.4501 0.3839 530HEX C3 1977 3.232 0.725 0.841 0.3889 -0.5465 0.3439 530HEX C4 1978 3.274 0.696 0.697 -0.1060 0.0517 0.0764 530HEX C5 1979 3.291 0.832 0.628 -0.2077 0.4189 0.7606 530HEX C6 1980 3.162 0.886 0.566 0.0515 0.4897 0.2746 531HEX C1 1981 5.177 0.077 1.970 -0.4381 0.3313 0.4909 531HEX C2 1982 5.151 0.210 1.899 0.8158 0.5171 0.3544 531HEX C3 1983 5.013 0.262 1.940 0.5077 0.1052 -0.1433 531HEX C4 1984 4.993 0.412 1.921 -0.5246 0.0329 0.2892 531HEX C5 1985 4.872 0.463 2.000 -0.4883 -0.0555 0.4018 531HEX C6 1986 4.888 0.482 2.151 -0.3807 0.3182 0.3438 532HEX C1 1987 3.124 0.321 1.575 -0.2541 0.3977 -0.4677 532HEX C2 1988 3.030 0.203 1.600 0.5617 -0.1911 -0.1658 532HEX C3 1989 3.071 0.089 1.506 -0.2103 0.0478 -0.7962 532HEX C4 1990 2.988 2.991 1.566 -0.1340 0.3336 -0.1501 532HEX C5 1991 3.050 2.872 1.493 -0.4028 0.1025 -0.0036 532HEX C6 1992 3.004 2.730 1.526 0.7363 -0.2530 0.1149 533HEX C1 1993 0.543 2.397 2.282 0.5824 0.0208 0.2849 533HEX C2 1994 0.460 2.486 2.190 0.2568 -0.3345 0.2317 533HEX C3 1995 0.476 2.634 2.226 -0.4054 -0.2640 0.2463 533HEX C4 1996 0.412 2.729 2.125 -0.0304 -0.2313 0.0355 533HEX C5 1997 0.466 2.872 2.128 0.3658 -0.3751 -0.3109 533HEX C6 1998 0.400 2.961 2.022 -0.3177 -0.5512 -0.0375 534HEX C1 1999 3.269 0.037 2.586 0.0932 -0.0778 0.0622 534HEX C2 2000 3.212 2.990 2.713 -0.2937 -0.2308 -0.1852 534HEX C3 2001 3.081 0.046 2.749 -0.0068 0.0839 0.2513 534HEX C4 2002 2.956 2.985 2.704 0.1660 -0.1272 0.1262 534HEX C5 2003 2.818 0.037 2.709 -0.0885 -0.6560 0.2765 534HEX C6 2004 2.784 0.074 2.853 0.1737 -0.5583 0.3141 535HEX C1 2005 4.703 2.976 1.444 0.4494 -0.6572 0.1935 535HEX C2 2006 4.652 2.996 1.301 0.0242 -0.3976 0.3791 535HEX C3 2007 4.746 2.939 1.195 -0.2851 -0.0189 -0.1014 535HEX C4 2008 4.674 2.937 1.060 -0.2988 -0.7641 -0.0878 535HEX C5 2009 4.738 2.833 0.968 0.3975 -0.0943 -0.3757 535HEX C6 2010 4.641 2.791 0.857 -0.0435 -1.2304 0.4239 536HEX C1 2011 1.317 2.923 0.394 -0.5648 -0.0022 0.0952 536HEX C2 2012 1.277 3.010 0.512 0.3618 -0.0974 0.4861 536HEX C3 2013 1.351 2.970 0.640 0.4420 0.2884 0.5626 536HEX C4 2014 1.321 0.026 0.772 -0.0109 -0.0891 0.6655 536HEX C5 2015 1.408 2.991 0.888 0.3050 -0.1058 0.4242 536HEX C6 2016 1.370 2.848 0.926 -0.3727 -0.0957 -0.1977 537HEX C1 2017 4.017 3.007 2.938 0.0209 -0.4067 0.7409 537HEX C2 2018 4.157 0.024 2.884 -0.4890 0.4259 -0.0910 537HEX C3 2019 4.179 0.042 2.733 0.1912 0.1077 -0.0320 537HEX C4 2020 4.077 0.137 2.670 -0.2822 -0.3327 0.0649 537HEX C5 2021 4.068 0.276 2.734 -0.1046 -0.2447 -0.1001 537HEX C6 2022 3.966 0.357 2.653 0.0331 0.0227 -0.0062 538HEX C1 2023 0.575 0.521 2.213 -0.0433 -0.0115 0.2279 538HEX C2 2024 0.723 0.514 2.172 -0.3234 -0.0740 -0.8035 538HEX C3 2025 0.772 0.369 2.165 -0.5329 -0.1909 0.0042 538HEX C4 2026 0.759 0.290 2.295 -0.1388 0.1325 0.2427 538HEX C5 2027 0.881 0.282 2.387 0.0382 0.3289 0.0240 538HEX C6 2028 0.859 0.177 2.495 0.0512 0.1424 -0.1544 539HEX C1 2029 3.101 1.590 2.927 -0.0911 -0.0668 -0.1737 539HEX C2 2030 3.155 1.517 2.803 0.9205 0.5128 -0.0827 539HEX C3 2031 3.206 1.376 2.832 -0.1496 0.1582 0.1069 539HEX C4 2032 3.099 1.268 2.852 0.0332 -0.1499 -0.5327 539HEX C5 2033 3.155 1.129 2.883 0.1430 0.0496 0.1935 539HEX C6 2034 3.042 1.055 2.955 0.4455 -0.2737 0.3404 540HEX C1 2035 5.642 1.533 0.398 0.5904 -0.0657 0.3039 540HEX C2 2036 5.593 1.391 0.430 -0.1914 0.1648 0.1393 540HEX C3 2037 5.707 1.294 0.400 -0.1892 0.2363 -0.0850 540HEX C4 2038 5.660 1.149 0.415 0.3945 0.0731 0.1885 540HEX C5 2039 5.767 1.051 0.366 0.0505 0.0886 -0.5994 540HEX C6 2040 5.714 0.907 0.367 -0.5455 0.3034 -0.7029 541HEX C1 2041 0.752 0.270 1.555 0.1399 0.0167 -0.6787 541HEX C2 2042 0.625 0.322 1.623 0.8461 0.7014 0.1367 541HEX C3 2043 0.525 0.368 1.516 0.5185 0.2718 0.2566 541HEX C4 2044 0.422 0.455 1.588 0.3426 -0.0891 0.4439 541HEX C5 2045 0.466 0.599 1.610 -0.0419 0.1172 -0.1105 541HEX C6 2046 0.504 0.688 1.491 -0.2519 0.6053 0.1833 542HEX C1 2047 0.132 2.402 2.421 -0.0137 -0.3952 0.3255 542HEX C2 2048 0.020 2.432 2.522 -0.2674 -0.1225 -0.0363 542HEX C3 2049 6.003 2.308 2.599 0.1848 -0.3579 -0.1296 542HEX C4 2050 5.928 2.219 2.500 -0.5338 0.1722 -0.0660 542HEX C5 2051 5.791 2.264 2.449 -0.2391 0.1645 -0.8761 542HEX C6 2052 5.737 2.143 2.371 0.5530 -0.8774 0.1520 543HEX C1 2053 4.953 0.622 0.686 0.2867 0.4001 0.2854 543HEX C2 2054 5.036 0.689 0.576 0.5841 0.1107 0.3342 543HEX C3 2055 5.022 0.619 0.440 0.5976 0.1679 0.3036 543HEX C4 2056 4.878 0.617 0.391 0.5784 0.3554 0.3500 543HEX C5 2057 4.872 0.555 0.252 0.1633 0.2872 0.3965 543HEX C6 2058 4.734 0.568 0.187 0.5818 -0.2784 -0.6258 544HEX C1 2059 0.856 2.716 2.259 0.7759 0.0461 0.4799 544HEX C2 2060 0.940 2.602 2.202 0.5117 -0.0677 0.3140 544HEX C3 2061 0.943 2.499 2.316 -0.1012 0.0422 0.4316 544HEX C4 2062 1.043 2.386 2.290 -0.0304 0.1484 0.2335 544HEX C5 2063 1.022 2.275 2.393 0.0682 -0.2076 -0.1271 544HEX C6 2064 1.135 2.172 2.392 0.4193 0.1687 0.3338 545HEX C1 2065 0.054 0.685 1.477 -0.1616 -0.2720 0.3953 545HEX C2 2066 0.037 0.826 1.533 -0.4155 -0.2199 0.1842 545HEX C3 2067 5.966 0.833 1.647 -0.1104 0.4998 0.4167 545HEX C4 2068 6.009 0.753 1.770 0.0239 0.3337 0.2611 545HEX C5 2069 0.118 0.788 1.822 -0.0123 0.1678 0.4705 545HEX C6 2070 0.194 0.657 1.848 0.1692 0.0904 -0.4102 546HEX C1 2071 5.557 1.498 1.348 0.0327 -0.0361 -0.0641 546HEX C2 2072 5.508 1.378 1.266 0.1470 -0.0939 -0.0478 546HEX C3 2073 5.529 1.387 1.115 -0.2087 -0.4283 -0.1199 546HEX C4 2074 5.482 1.257 1.050 0.3621 -0.6113 -0.1736 546HEX C5 2075 5.465 1.278 0.900 0.4675 -0.0117 -0.1040 546HEX C6 2076 5.498 1.163 0.805 -0.2498 0.0422 -0.4285 547HEX C1 2077 5.656 0.095 3.012 -0.1292 -0.1961 -0.6053 547HEX C2 2078 5.783 0.013 2.992 0.2961 0.1616 0.5818 547HEX C3 2079 5.902 0.082 0.044 0.3523 0.3794 0.2576 547HEX C4 2080 0.004 0.016 0.005 0.1231 -0.1331 0.3495 547HEX C5 2081 0.069 0.089 2.903 -0.4817 0.0213 0.1087 547HEX C6 2082 0.214 0.051 2.877 -0.5381 0.0687 -0.2801 548HEX C1 2083 4.552 0.269 2.261 -0.3727 -0.2123 -0.1954 548HEX C2 2084 4.497 0.316 2.126 0.4947 0.2490 -0.3986 548HEX C3 2085 4.350 0.273 2.122 0.3928 0.5513 0.0076 548HEX C4 2086 4.269 0.333 2.007 -0.2608 -0.0171 0.1647 548HEX C5 2087 4.126 0.279 2.010 -0.1638 -0.2986 -0.1516 548HEX C6 2088 4.042 0.332 2.127 -0.4708 0.5937 -0.7587 549HEX C1 2089 5.012 0.095 0.564 0.2270 -0.2143 -0.4403 549HEX C2 2090 4.874 0.149 0.602 0.5102 0.0540 0.2271 549HEX C3 2091 4.876 0.244 0.722 0.4377 0.1303 0.1687 549HEX C4 2092 4.925 0.186 0.855 0.1083 0.3253 0.3762 549HEX C5 2093 4.921 0.290 0.967 -0.0794 0.3102 0.3845 549HEX C6 2094 4.794 0.286 1.053 -0.4387 0.7582 -0.1148 550HEX C1 2095 4.273 2.968 1.825 0.3657 -0.3065 -0.2897 550HEX C2 2096 4.154 2.877 1.855 0.0137 0.3151 0.2293 550HEX C3 2097 4.025 2.950 1.893 0.0074 0.3655 0.1132 550HEX C4 2098 3.929 2.854 1.963 -0.0766 0.0044 -0.4905 550HEX C5 2099 3.796 2.923 1.993 0.1742 0.1393 0.3352 550HEX C6 2100 3.788 0.027 2.089 0.1213 0.3011 0.1308 551HEX C1 2101 4.960 0.256 2.764 -0.1782 0.5624 0.9558 551HEX C2 2102 5.111 0.261 2.789 0.1450 -0.1458 -0.7554 551HEX C3 2103 5.151 0.408 2.799 0.2368 -0.2064 -0.2327 551HEX C4 2104 5.295 0.424 2.748 0.1180 0.0435 -0.4926 551HEX C5 2105 5.326 0.573 2.733 0.6088 0.0176 0.2171 551HEX C6 2106 5.457 0.611 2.664 0.5067 0.0434 0.0374 552HEX C1 2107 0.529 3.000 2.563 0.1682 0.5726 -0.4667 552HEX C2 2108 0.639 2.915 2.626 -0.3020 0.4060 0.1428 552HEX C3 2109 0.637 2.767 2.585 0.0730 0.5059 -0.2458 552HEX C4 2110 0.504 2.698 2.614 0.5518 -0.3000 0.0742 552HEX C5 2111 0.506 2.546 2.598 -0.2636 -0.3139 0.0381 552HEX C6 2112 0.601 2.452 2.672 0.3469 0.0281 -0.3019 553HEX C1 2113 4.248 2.472 0.311 0.3301 0.2074 0.0052 553HEX C2 2114 4.151 2.529 0.207 0.1678 -0.1687 -0.0519 553HEX C3 2115 4.214 2.534 0.067 0.8584 0.0955 0.2628 553HEX C4 2116 4.129 2.620 2.988 0.1229 -0.0431 0.7872 553HEX C5 2117 4.188 2.595 2.849 0.3964 0.6583 0.7723 553HEX C6 2118 4.328 2.657 2.843 0.4574 0.4445 -0.1401 554HEX C1 2119 5.308 0.704 2.180 0.2572 -0.1433 0.1782 554HEX C2 2120 5.359 0.562 2.210 0.0513 -0.1583 0.4605 554HEX C3 2121 5.282 0.506 2.329 -0.3585 -0.1333 0.2099 554HEX C4 2122 5.306 0.354 2.329 -0.0707 -0.0885 -0.1466 554HEX C5 2123 5.442 0.297 2.368 -0.0735 -0.3601 -0.5290 554HEX C6 2124 5.463 0.150 2.330 0.3015 -0.5402 0.3364 555HEX C1 2125 0.245 2.321 2.914 0.0562 -0.3925 -0.4447 555HEX C2 2126 0.313 2.248 2.798 0.7677 -0.4445 -0.0013 555HEX C3 2127 0.236 2.118 2.772 0.0911 -0.0781 0.1641 555HEX C4 2128 0.335 2.026 2.702 0.0184 0.2359 -0.3576 555HEX C5 2129 0.271 1.890 2.674 0.2291 0.0553 0.0315 555HEX C6 2130 0.387 1.796 2.640 0.0724 -0.2406 0.3028 556HEX C1 2131 4.621 0.787 0.807 0.3205 -0.1621 -0.0294 556HEX C2 2132 4.536 0.712 0.909 0.5380 -0.4508 -0.0568 556HEX C3 2133 4.493 0.787 1.036 0.8181 -0.5175 0.0765 556HEX C4 2134 4.616 0.826 1.118 0.4940 0.3069 0.1781 556HEX C5 2135 4.583 0.920 1.234 0.5108 0.1558 0.3070 556HEX C6 2136 4.471 0.867 1.324 0.7898 -0.4250 0.3157 557HEX C1 2137 1.291 0.443 2.167 0.6107 -0.4116 0.0322 557HEX C2 2138 1.213 0.336 2.091 -0.3217 0.1501 0.1878 557HEX C3 2139 1.283 0.258 1.980 -0.0431 0.1308 0.3778 557HEX C4 2140 1.198 0.136 1.946 -0.1183 0.3484 -0.2286 557HEX C5 2141 1.065 0.177 1.883 -0.2636 0.0423 -0.1256 557HEX C6 2142 0.988 0.058 1.825 0.0160 0.0110 -0.4345 558HEX C1 2143 5.228 1.293 1.773 0.2006 -0.0906 0.4676 558HEX C2 2144 5.337 1.398 1.748 0.2210 -0.1113 0.4711 558HEX C3 2145 5.476 1.334 1.737 0.0573 -0.2978 -0.6011 558HEX C4 2146 5.591 1.434 1.728 -0.0272 -0.1977 -0.5700 558HEX C5 2147 5.717 1.350 1.701 0.2145 0.3054 -1.0317 558HEX C6 2148 5.842 1.435 1.679 0.5738 0.0154 -0.1775 559HEX C1 2149 0.260 1.444 2.949 0.0425 -0.2417 0.4035 559HEX C2 2150 0.288 1.350 2.832 -0.2907 0.1603 -0.0023 559HEX C3 2151 0.327 1.432 2.709 0.3138 -0.0422 0.0538 559HEX C4 2152 0.346 1.350 2.581 0.2965 0.1534 -0.0744 559HEX C5 2153 0.391 1.450 2.474 -0.0874 0.0975 -0.2891 559HEX C6 2154 0.447 1.379 2.350 -0.0253 -0.7658 0.2226 560HEX C1 2155 0.368 1.410 0.397 0.5357 0.4823 0.3654 560HEX C2 2156 0.267 1.297 0.419 0.5926 0.2537 -0.5392 560HEX C3 2157 0.307 1.205 0.534 0.2703 0.1974 -0.4709 560HEX C4 2158 0.241 1.068 0.516 -0.3998 0.4839 -0.2166 560HEX C5 2159 0.093 1.057 0.552 -0.2720 -0.1951 0.1100 560HEX C6 2160 0.029 0.926 0.505 -0.6352 0.3797 -1.0306 561HEX C1 2161 0.305 2.728 1.215 0.4851 -0.2000 -0.6122 561HEX C2 2162 0.295 2.586 1.160 0.2952 -0.3272 -0.2426 561HEX C3 2163 0.318 2.481 1.270 -0.1787 -0.0873 0.0902 561HEX C4 2164 0.446 2.490 1.352 0.0584 0.7827 -0.3689 561HEX C5 2165 0.565 2.467 1.258 0.2618 -0.2920 0.1401 561HEX C6 2166 0.686 2.514 1.339 0.7383 -0.3094 -0.5530 562HEX C1 2167 0.892 0.842 0.270 0.1261 -0.0790 -0.6652 562HEX C2 2168 1.016 0.903 0.204 0.3124 0.0353 -0.2099 562HEX C3 2169 0.990 0.970 0.069 0.3581 0.0568 -0.2081 562HEX C4 2170 1.118 1.050 0.043 0.4868 -0.0682 0.0360 562HEX C5 2171 1.102 1.168 2.962 0.0808 0.1393 0.3528 562HEX C6 2172 0.990 1.261 3.008 0.0570 0.5820 -0.5725 563HEX C1 2173 0.488 1.377 1.800 -0.1539 -0.3812 -0.2042 563HEX C2 2174 0.453 1.424 1.941 -0.8412 -0.1240 -0.4558 563HEX C3 2175 0.328 1.364 2.006 -0.5704 0.3823 0.5545 563HEX C4 2176 0.199 1.380 1.927 -0.3271 0.3156 0.1422 563HEX C5 2177 0.083 1.296 1.981 -0.2101 -0.1345 -0.2900 563HEX C6 2178 6.027 1.362 2.089 -0.2292 -0.8672 0.1444 564HEX C1 2179 4.303 2.085 2.230 -0.6556 0.3079 0.1837 564HEX C2 2180 4.323 2.228 2.282 0.8002 0.1379 0.1401 564HEX C3 2181 4.335 2.224 2.435 0.2936 -0.0447 0.1790 564HEX C4 2182 4.356 2.367 2.485 -0.3762 0.0659 0.1487 564HEX C5 2183 4.422 2.374 2.623 -0.2179 -1.2340 0.1504 564HEX C6 2184 4.552 2.295 2.639 0.6882 0.1737 -0.0831 565HEX C1 2185 0.455 1.084 0.870 0.4590 -0.5103 -0.4958 565HEX C2 2186 0.368 1.121 0.991 0.3096 0.1721 -0.8058 565HEX C3 2187 0.273 1.239 0.968 0.3257 0.3587 0.0686 565HEX C4 2188 0.340 1.374 0.944 0.5461 0.2254 -0.0651 565HEX C5 2189 0.261 1.488 1.007 -0.0105 -0.0947 -0.1791 565HEX C6 2190 0.322 1.616 0.949 -0.6059 0.3893 0.2397 566HEX C1 2191 0.735 1.076 1.428 -0.7071 0.2765 0.1083 566HEX C2 2192 0.746 1.119 1.575 -0.1921 0.3087 0.0628 566HEX C3 2193 0.643 1.038 1.654 -0.6382 0.5929 -0.2156 566HEX C4 2194 0.684 1.063 1.800 0.2105 -0.1153 -0.3232 566HEX C5 2195 0.636 0.955 1.897 0.0243 -0.0082 -0.2956 566HEX C6 2196 0.483 0.952 1.900 0.0344 -0.2614 0.0669 567HEX C1 2197 1.055 0.565 0.533 0.2660 -0.1154 -0.0433 567HEX C2 2198 1.139 0.520 0.652 -0.1183 0.3587 0.4128 567HEX C3 2199 1.070 0.539 0.787 0.0296 0.2843 0.5002 567HEX C4 2200 1.158 0.477 0.896 0.2074 0.0541 0.2258 567HEX C5 2201 1.127 0.535 1.034 -0.2617 0.4721 -0.0526 567HEX C6 2202 1.219 0.466 1.134 -0.4532 0.3093 0.0133 568HEX C1 2203 3.541 1.120 2.788 0.6651 0.8568 -0.5382 568HEX C2 2204 3.547 1.107 2.636 -0.1278 -0.1518 -0.4951 568HEX C3 2205 3.692 1.098 2.588 0.0542 -0.0921 0.0446 568HEX C4 2206 3.772 0.980 2.643 0.4320 -0.1986 -0.7302 568HEX C5 2207 3.921 1.008 2.622 0.3839 0.5314 -0.1203 568HEX C6 2208 3.993 0.880 2.664 -0.4404 0.0208 -0.2350 569HEX C1 2209 0.348 1.766 0.139 0.3961 0.5566 -0.1932 569HEX C2 2210 0.233 1.867 0.140 -0.2403 -0.1617 0.2739 569HEX C3 2211 0.103 1.787 0.140 0.0128 -0.5803 -0.1198 569HEX C4 2212 0.061 1.772 0.286 0.0562 -0.7180 -0.1214 569HEX C5 2213 6.021 1.642 0.323 0.2468 -0.6614 0.4493 569HEX C6 2214 6.014 1.616 0.474 0.4513 0.0940 0.5939 570HEX C1 2215 5.724 1.807 2.540 0.0593 -0.3245 0.4365 570HEX C2 2216 5.753 1.781 2.392 0.1160 0.3625 0.3223 570HEX C3 2217 5.821 1.644 2.380 0.0083 0.2847 0.5836 570HEX C4 2218 5.969 1.636 2.416 0.1807 0.3047 -0.1067 570HEX C5 2219 0.012 1.706 2.301 0.2535 -0.1174 -0.3225 570HEX C6 2220 0.163 1.707 2.326 0.1815 -0.7159 0.1725 571HEX C1 2221 1.287 2.163 0.205 0.1964 0.0922 -0.5435 571HEX C2 2222 1.174 2.074 0.152 0.3202 -0.5352 0.2238 571HEX C3 2223 1.161 2.070 3.015 0.4627 0.6871 0.1698 571HEX C4 2224 1.283 2.001 2.953 0.1795 0.2382 0.1089 571HEX C5 2225 1.264 1.947 2.811 -0.2473 -0.1471 0.3110 571HEX C6 2226 1.259 2.059 2.707 0.5439 -0.1723 0.2439 572HEX C1 2227 4.317 2.618 1.580 0.1779 0.1799 0.3938 572HEX C2 2228 4.379 2.481 1.548 0.4312 0.3893 -0.0183 572HEX C3 2229 4.508 2.465 1.629 0.0857 -0.2068 0.4168 572HEX C4 2230 4.614 2.567 1.589 0.0822 -0.4254 -0.1588 572HEX C5 2231 4.726 2.538 1.689 -0.3168 -0.6791 0.2166 572HEX C6 2232 4.837 2.457 1.621 -0.0413 -0.1423 0.0231 573HEX C1 2233 5.699 1.847 1.022 -0.2929 0.1411 0.0400 573HEX C2 2234 5.739 1.700 1.005 -0.3202 0.0922 0.4053 573HEX C3 2235 5.887 1.669 0.985 -0.4089 -0.1272 0.0845 573HEX C4 2236 5.924 1.525 0.948 0.6172 0.2219 -0.2942 573HEX C5 2237 5.865 1.470 0.818 -0.3560 -0.0938 0.2692 573HEX C6 2238 5.887 1.323 0.780 -0.2410 0.0045 -0.0497 574HEX C1 2239 3.495 0.374 1.331 0.0198 0.5017 -0.1710 574HEX C2 2240 3.488 0.356 1.179 -0.4921 0.5538 -0.1579 574HEX C3 2241 3.602 0.438 1.118 0.1808 -0.3144 -0.0855 574HEX C4 2242 3.607 0.429 0.965 0.0294 0.0288 -0.1105 574HEX C5 2243 3.708 0.536 0.924 0.4478 -0.0949 0.5704 574HEX C6 2244 3.676 0.575 0.779 0.0099 -0.4752 0.5615 575HEX C1 2245 5.690 0.868 1.065 -0.1930 0.1783 -0.1738 575HEX C2 2246 5.796 0.923 0.969 -0.0917 0.2294 -0.0317 575HEX C3 2247 5.928 0.945 1.044 -0.4708 -0.0122 0.7119 575HEX C4 2248 6.008 0.815 1.044 -0.1529 0.1811 -0.0893 575HEX C5 2249 0.120 0.834 1.095 -0.1893 0.2819 -0.0258 575HEX C6 2250 0.185 0.695 1.095 -0.4653 0.1469 0.7077 576HEX C1 2251 5.387 2.982 2.666 0.1901 -0.1009 0.5839 576HEX C2 2252 5.248 2.921 2.657 0.1643 -0.0056 0.3252 576HEX C3 2253 5.193 2.892 2.797 -0.2984 0.4621 0.2421 576HEX C4 2254 5.057 2.822 2.794 -0.1096 0.1048 -0.1665 576HEX C5 2255 4.994 2.801 2.932 0.3832 -0.2078 0.0119 576HEX C6 2256 4.886 2.693 2.922 0.3489 -0.1621 -0.1054 577HEX C1 2257 3.380 2.436 1.153 -0.6376 0.0825 -0.1929 577HEX C2 2258 3.276 2.502 1.243 -0.0487 -0.0798 0.6137 577HEX C3 2259 3.327 2.640 1.287 0.4254 -0.0335 -0.0679 577HEX C4 2260 3.294 2.748 1.184 -0.2090 0.0599 0.2282 577HEX C5 2261 3.340 2.878 1.249 0.0589 -0.0778 0.3144 577HEX C6 2262 3.286 3.003 1.180 0.2740 -0.0523 0.1912 578HEX C1 2263 0.569 0.238 0.023 -0.0772 -0.0075 -0.9129 578HEX C2 2264 0.684 0.327 2.990 0.2700 -0.3130 -0.6583 578HEX C3 2265 0.814 0.249 2.970 0.4766 -0.1462 0.0233 578HEX C4 2266 0.926 0.342 2.924 0.1382 0.4249 0.3381 578HEX C5 2267 1.059 0.269 2.905 0.1013 0.4022 0.1583 578HEX C6 2268 1.152 0.353 2.817 -0.4975 0.4727 -0.4107 579HEX C1 2269 0.748 1.535 2.724 0.4882 0.5725 -0.5013 579HEX C2 2270 0.806 1.653 2.803 0.6193 -0.1230 0.4523 579HEX C3 2271 0.738 1.653 2.940 -0.0565 -0.2517 0.1221 579HEX C4 2272 0.810 1.766 3.015 1.3670 -0.6440 -0.6196 579HEX C5 2273 0.779 1.761 0.149 0.7074 -0.1740 -0.7395 579HEX C6 2274 0.843 1.877 0.225 0.0354 -0.2820 0.0140 580HEX C1 2275 4.903 0.910 2.334 0.0880 -0.3234 0.0931 580HEX C2 2276 5.036 0.973 2.293 0.1358 -0.2024 0.4326 580HEX C3 2277 5.094 1.040 2.418 -0.2345 0.1931 0.3938 580HEX C4 2278 5.221 1.116 2.378 -0.2068 -0.0603 -0.0077 580HEX C5 2279 5.348 1.036 2.408 -0.1057 -0.0340 -0.3659 580HEX C6 2280 5.472 1.126 2.407 -0.3722 0.3330 -0.6395 581HEX C1 2281 1.322 1.275 0.854 -0.4999 -0.0777 -0.0556 581HEX C2 2282 1.195 1.331 0.917 -0.3660 0.2450 -0.0687 581HEX C3 2283 1.122 1.201 0.953 0.0001 0.0808 0.0842 581HEX C4 2284 0.982 1.219 1.011 -0.1295 -0.4306 -0.0697 581HEX C5 2285 0.873 1.279 0.920 -0.3222 -0.7031 -0.0207 581HEX C6 2286 0.748 1.306 1.004 -0.1713 -0.0026 -0.0112 582HEX C1 2287 1.321 1.575 1.186 0.6804 0.0552 -0.2451 582HEX C2 2288 1.207 1.573 1.288 0.4211 -0.3293 -0.5418 582HEX C3 2289 1.071 1.603 1.224 0.0684 -0.3881 0.1801 582HEX C4 2290 0.956 1.590 1.325 0.1495 -0.5014 0.2577 582HEX C5 2291 0.816 1.569 1.267 -0.0521 0.0845 0.5243 582HEX C6 2292 0.719 1.534 1.379 -0.4163 -0.1097 0.1516 583HEX C1 2293 5.136 0.849 1.795 -0.9128 -0.4696 0.0368 583HEX C2 2294 5.216 0.737 1.728 0.0865 0.3279 -0.1151 583HEX C3 2295 5.242 0.751 1.577 0.2772 0.2821 -0.0876 583HEX C4 2296 5.329 0.872 1.544 0.1707 0.4245 0.1464 583HEX C5 2297 5.475 0.856 1.584 0.2152 -0.0515 -0.1875 583HEX C6 2298 5.566 0.960 1.517 0.3517 -0.0386 0.0157 584HEX C1 2299 5.955 1.126 2.354 0.3508 0.4247 -0.3590 584HEX C2 2300 5.858 1.202 2.444 -0.0307 -0.4581 -0.0073 584HEX C3 2301 5.916 1.257 2.575 -0.1725 -0.1495 -0.0733 584HEX C4 2302 5.818 1.349 2.647 0.0768 0.1061 -0.0570 584HEX C5 2303 5.887 1.418 2.765 -0.0421 0.6341 -0.2947 584HEX C6 2304 5.803 1.500 2.863 0.0504 0.1175 0.2196 585HEX C1 2305 4.281 0.149 0.182 0.0345 0.3384 -0.4887 585HEX C2 2306 4.385 0.049 0.233 -0.4547 -0.0877 -0.3154 585HEX C3 2307 4.324 2.968 0.335 0.1646 -0.0256 0.1196 585HEX C4 2308 4.420 2.856 0.376 -0.2441 -0.3480 0.2059 585HEX C5 2309 4.561 2.900 0.417 -0.2297 -0.2331 0.0314 585HEX C6 2310 4.647 2.776 0.442 -0.0644 -0.1553 -0.1402 586HEX C1 2311 4.079 1.769 0.123 -1.1663 0.0310 -0.2454 586HEX C2 2312 4.013 1.892 0.187 -0.1951 0.3577 0.1587 586HEX C3 2313 3.896 1.933 0.097 -0.4511 -0.6034 0.0385 586HEX C4 2314 3.841 2.072 0.130 -0.5274 -0.6111 -0.0558 586HEX C5 2315 3.723 2.092 0.035 -0.3367 -0.2169 -0.2128 586HEX C6 2316 3.626 2.200 0.084 -0.2038 -0.2359 0.0918 587HEX C1 2317 3.913 1.668 0.967 -0.1114 -0.2077 -0.5358 587HEX C2 2318 4.053 1.729 0.976 -0.2411 -0.0161 0.2453 587HEX C3 2319 4.157 1.628 1.023 -0.2681 -0.0578 0.2149 587HEX C4 2320 4.243 1.586 0.904 -0.4325 -0.2738 0.1719 587HEX C5 2321 4.321 1.458 0.937 0.0719 0.0440 0.2203 587HEX C6 2322 4.226 1.339 0.920 -0.0560 0.2160 -0.2865 588HEX C1 2323 3.177 0.885 1.640 -0.2355 -0.1544 0.1911 588HEX C2 2324 3.198 0.820 1.777 -0.0873 -0.2117 0.1415 588HEX C3 2325 3.339 0.769 1.806 0.0495 -0.0123 -0.1649 588HEX C4 2326 3.364 0.680 1.928 0.1326 0.4340 0.1437 588HEX C5 2327 3.510 0.637 1.934 -0.1408 -0.5298 -0.0388 588HEX C6 2328 3.539 0.521 2.031 0.6321 -0.2111 0.1173 589HEX C1 2329 0.020 1.990 1.123 0.0157 0.3719 0.0590 589HEX C2 2330 0.149 1.995 1.206 -0.2168 -0.1540 0.4597 589HEX C3 2331 0.158 2.132 1.274 0.1576 -0.1722 0.4489 589HEX C4 2332 0.065 2.134 1.396 -0.2366 -0.0763 0.1509 589HEX C5 2333 0.088 2.258 1.483 -0.2341 -0.0556 0.1207 589HEX C6 2334 6.012 2.283 1.589 -0.4356 0.0462 -0.1065 590HEX C1 2335 0.850 1.234 0.518 -0.2948 -0.0966 0.5122 590HEX C2 2336 0.887 1.382 0.513 -0.1635 -0.1303 0.4728 590HEX C3 2337 1.040 1.389 0.522 -0.1280 -0.1604 -0.1175 590HEX C4 2338 1.091 1.531 0.495 0.1062 -0.2314 -0.0428 590HEX C5 2339 1.107 1.573 0.349 0.8213 -0.2814 0.0150 590HEX C6 2340 1.185 1.703 0.333 -0.2172 0.3870 0.2763 591HEX C1 2341 0.829 0.179 0.895 0.0595 0.2359 -0.0923 591HEX C2 2342 0.926 0.079 0.832 -0.2815 -0.2337 0.1218 591HEX C3 2343 0.879 0.004 0.707 -0.7731 -0.0627 0.1988 591HEX C4 2344 0.808 0.079 0.595 -0.2748 -0.1611 -0.1880 591HEX C5 2345 0.773 3.014 0.470 0.1932 -0.2119 -0.2894 591HEX C6 2346 0.686 0.081 0.375 0.5449 0.4702 -0.0264 592HEX C1 2347 4.617 0.511 1.331 0.3649 -0.2609 -0.1524 592HEX C2 2348 4.733 0.517 1.430 0.0137 0.3094 0.2299 592HEX C3 2349 4.706 0.495 1.579 -0.1644 -0.2914 0.1158 592HEX C4 2350 4.691 0.345 1.605 0.9399 -0.4398 -0.0479 592HEX C5 2351 4.621 0.306 1.735 -0.1480 -0.3829 -0.6001 592HEX C6 2352 4.608 0.157 1.769 -0.2012 -0.2666 -0.1023 593HEX C1 2353 0.401 2.628 0.694 0.2525 -0.1774 0.2938 593HEX C2 2354 0.440 2.482 0.716 0.0429 -0.3169 -0.2410 593HEX C3 2355 0.585 2.444 0.684 0.1015 -0.1158 -0.2143 593HEX C4 2356 0.687 2.538 0.749 0.2775 -0.2268 -0.3304 593HEX C5 2357 0.731 2.492 0.888 -0.2526 -0.2532 -0.1681 593HEX C6 2358 0.797 2.609 0.961 0.4336 -0.6473 -0.1487 594HEX C1 2359 3.681 2.415 2.264 0.0319 0.2100 0.0542 594HEX C2 2360 3.691 2.318 2.382 -0.3754 0.1961 0.0775 594HEX C3 2361 3.780 2.370 2.495 -0.3435 0.1483 0.0742 594HEX C4 2362 3.778 2.274 2.614 -0.1348 0.2637 0.1717 594HEX C5 2363 3.876 2.296 2.729 0.1862 0.3699 -0.1200 594HEX C6 2364 4.021 2.296 2.681 0.1588 0.1742 -0.2005 595HEX C1 2365 4.105 2.623 2.287 -0.2282 0.1959 -0.1487 595HEX C2 2366 4.054 2.672 2.423 -0.5495 -0.9125 0.1433 595HEX C3 2367 3.937 2.770 2.415 0.2622 0.0383 -0.3954 595HEX C4 2368 3.896 2.850 2.539 0.1472 -0.4988 -0.0805 595HEX C5 2369 3.756 2.910 2.518 0.2320 -0.3615 -0.2644 595HEX C6 2370 3.755 0.028 2.443 -0.5691 -0.1972 0.0303 596HEX C1 2371 0.318 0.402 1.212 0.0504 -0.0485 -0.4365 596HEX C2 2372 0.397 0.333 1.101 0.4082 0.6474 -0.6237 596HEX C3 2373 0.333 0.205 1.047 -0.1829 0.4618 0.4908 596HEX C4 2374 0.431 0.128 0.958 -0.5013 0.3315 0.2500 596HEX C5 2375 0.378 3.004 0.922 0.3822 -0.0489 0.3962 596HEX C6 2376 0.482 2.954 0.822 -0.2996 -0.5826 -0.0534 597HEX C1 2377 0.323 0.735 0.710 0.1599 0.0950 -0.4665 597HEX C2 2378 0.262 0.596 0.689 0.3663 -0.1411 0.4294 597HEX C3 2379 0.348 0.480 0.738 0.1047 -0.4519 0.1553 597HEX C4 2380 0.478 0.452 0.662 0.1309 -0.1867 0.1028 597HEX C5 2381 0.447 0.397 0.523 0.1706 -0.4938 0.2151 597HEX C6 2382 0.391 0.254 0.523 0.1680 -0.4929 0.4776 598HEX C1 2383 5.058 1.305 0.374 0.1433 0.0151 -0.4268 598HEX C2 2384 5.185 1.246 0.436 -0.0116 -0.0940 -0.2116 598HEX C3 2385 5.190 1.094 0.428 -0.3159 -0.0982 -0.3214 598HEX C4 2386 5.218 1.051 0.283 -0.6546 0.0968 -0.4461 598HEX C5 2387 5.237 0.899 0.283 -0.2191 0.1491 0.0208 598HEX C6 2388 5.273 0.855 0.141 0.5091 0.3752 0.1272 599HEX C1 2389 5.036 1.745 1.621 0.1824 0.1464 0.6535 599HEX C2 2390 5.012 1.896 1.615 -0.1116 0.0710 -0.1702 599HEX C3 2391 4.960 1.950 1.482 0.0335 0.2633 -0.1487 599HEX C4 2392 4.838 1.877 1.425 -0.0389 0.3653 -0.1242 599HEX C5 2393 4.772 1.949 1.308 -0.4282 0.1613 -0.0308 599HEX C6 2394 4.843 1.993 1.181 0.1125 -0.8900 -0.0945 600HEX C1 2395 0.555 0.739 1.118 -0.1747 0.0373 0.0855 600HEX C2 2396 0.661 0.635 1.081 0.7056 0.6710 0.7568 600HEX C3 2397 0.692 0.642 0.931 0.5859 0.3923 0.7174 600HEX C4 2398 0.724 0.787 0.894 0.1927 0.2717 -0.1093 600HEX C5 2399 0.766 0.797 0.747 0.3087 -0.4342 -0.1259 600HEX C6 2400 0.788 0.943 0.706 0.1066 -0.2818 0.3055 6.03066 3.01533 3.01533 regressiontests-2026.2/complex/nbnxn-vdw-potential-switch/grompp.mdp000066400000000000000000000252521510733302300257450ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: mark (1302) ; On host: amd2 ; At date: Thu Feb 6 17:14:27 2014 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0 dt = 0.002 nsteps = 20 ; For exact run continuation or redoing part of a run init_step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = linear ; number of steps for center of mass motion removal nstcomm = 20 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld-seed = 1993 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 10 emstep = 0.01 ; Max number of iterations in relax-shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 1000 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 20 nstvout = 20 nstfout = 20 ; Output frequency for energies to log file and energy file nstlog = 20 nstcalcenergy = 20 nstenergy = 20 ; Output frequency and precision for .xtc file nstxout-compressed = 0 compressed-x-precision = 1000 ; This selects the subset of atoms for the compressed ; trajectory file. You can select multiple groups. By ; default, all atoms will be written. compressed-x-grps = ; Selection of energy groups energygrps = ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups) cutoff-scheme = verlet ; nblist update frequency nstlist = 10 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-tolerance = 0.005 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 0.9 ; long-range cut-off for switched potentials rlistlong = -1 nstcalclr = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = PME coulomb-modifier = Potential-shift-Verlet rcoulomb-switch = 0 rcoulomb = 0.9 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon-rf = 0 ; Method for doing Van der Waals vdw-type = cut-off vdw-modifier = Potential-switch ; cut-off lengths rvdw-switch = 0.8 rvdw = 0.9 ; Apply long range dispersion corrections for Energy and Pressure DispCorr = EnerPres ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Separate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 56 fourier_ny = 28 fourier_nz = 28 ; EWALD/PME/PPPM parameters pme_order = 4 ewald_rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon_surface = 0 optimize_fft = no ; IMPLICIT SOLVENT ALGORITHM implicit-solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb-algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 1 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 1 ; Dielectric coefficient of the implicit solvent gb-epsilon-solvent = 80 ; Salt concentration in M for Generalized Born models gb-saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa-surface-tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling Tcoupl = v-rescale nsttcouple = 10 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc-grps = System ; Time constant (ps) and reference temperature (K) tau_t = 0.5 ref_t = 298 ; pressure coupling pcoupl = No Pcoupltype = isotropic nstpcouple = -1 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 2.0 compressibility = 4.5e-5 ref_p = 1.0 ; Scaling of reference coordinates, No, All or COM refcoord-scaling = No ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = ; Number of time points to use for specifying annealing in each group annealing-npoints = ; List of times at the annealing points for each group annealing-time = ; Temp. at each annealing point, for each group. annealing-temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen-vel = no gen-temp = 300 gen-seed = 173529 ; OPTIONS FOR BONDS constraints = all-bonds ; Type of constraint algorithm constraint-algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = no ; Relative tolerance of shake shake-tol = 1e-04 ; Highest order in the expansion of the constraint coupling matrix lincs-order = 4 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 1 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp-excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype = wall-density = wall-ewald-zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant-force pull = no ; ENFORCED ROTATION ; Enforced rotation: No or Yes rotation = no ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Conservative ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre-fc = 1000 disre-tau = 0 ; Output frequency for pair distances to energy file nstdisreout = 100 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 100 ; Free energy variables free-energy = no couple-moltype = couple-lambda0 = vdw-q couple-lambda1 = vdw-q couple-intramol = no init-lambda = -1 init-lambda-state = 0 delta-lambda = 0 nstdhdl = 100 fep-lambdas = mass-lambdas = coul-lambdas = vdw-lambdas = bonded-lambdas = restraint-lambdas = temperature-lambdas = calc-lambda-neighbors = 1 init-lambda-weights = dhdl-print-energy = no sc-alpha = 0 sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; simulated tempering variables simulated-tempering = no simulated-tempering-scaling = geometric sim-temp-low = 300 sim-temp-high = 300 ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = E-xt = E-y = E-yt = E-z = E-zt = ; Ion/water position swapping for computational electrophysiology setups ; Swap positions along direction: no, X, Y, Z swapcoords = no ; AdResS parameters adress = no ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 regressiontests-2026.2/complex/nbnxn-vdw-potential-switch/reference_d.edr000066400000000000000000000031501510733302300266650ustar00rootroot00000000000000&%G96AnglekJ/mol Proper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPres. DCbarPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-System_ R?`bM%@H*J@F\<zA`wi 'm@N5KV}@pagE4mh@X5252@rz*sy$+>aR@ydhq΅ydk@~Ju(eTq΅eTy@F"K UK/@nVr=@Dn|@nVr=Ow'ձ@Y3mhb@Dn @Y3mh@q!@u|)y`@rz*?_ R?zG{?`bM%@@O{lΊ[բ 'm@N5z@lg?;$7EU@$ud.@8v4 h|@r0sy$+*45@Tt}Ont}OL@&x@}l>nu@}l>]@mw{@g@eZ -w@gR@s0 {@eZ -vg{ﰀ@7Q?@dפ(@r0?regressiontests-2026.2/complex/nbnxn-vdw-potential-switch/reference_d.log000066400000000000000000000624111510733302300267010ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2022-beta1-dev-20211123-c831d37c81 (double precision) (-: GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Oliver Fleetwood Gaurav Garg Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2022-beta1-dev-20211123-c831d37c81 (double precision) Executable: /home/mabraham/git/review/build-cmake-gcc-double-reference/install/bin/gmx_d Data prefix: /home/mabraham/git/review/build-cmake-gcc-double-reference/install Working dir: /home/mabraham/git/regressiontests/complex/nbnxn-vdw-potential-switch Process ID: 237129 Command line: gmx_d mdrun -notunepme GROMACS version: 2022-beta1-dev-20211123-c831d37c81 GIT SHA1 hash: c831d37c8148f0af60cbc03ed7e35b7f5a20a9ae Precision: double Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: hwloc-2.1.0 Tracing support: disabled C compiler: /usr/bin/gcc-7 GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/g++-7 GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-10750H CPU @ 2.60GHz Family: 6 Model: 165 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Full, with devices Sockets, cores, and logical processors: Socket 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] Numa nodes: Node 0 (16515796992 bytes mem): 0 6 1 7 2 8 3 9 4 10 5 11 Latency: 0 0 1.00 Caches: L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L2: 262144 bytes, linesize 64 bytes, assoc. 4, shared 2 ways L3: 12582912 bytes, linesize 64 bytes, assoc. 16, shared 12 ways PCI devices: 0000:01:00.0 Id: 10de:1f95 Class: 0x0302 Numa: 0 0000:00:02.0 Id: 8086:9bc4 Class: 0x0300 Numa: 0 0000:00:14.3 Id: 8086:06f0 Class: 0x0280 Numa: 0 0000:6d:00.0 Id: 1344:5405 Class: 0x0108 Numa: 0 Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 20 bd-fric = 0 ld-seed = 1993 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 20 nstcalcenergy = 20 nstenergy = 20 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.9 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.9 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-switch rvdw-switch = 0.8 rvdw = 0.9 DispCorr = EnerPres table-extension = 1 fourierspacing = 0 fourier-nx = 56 fourier-ny = 28 fourier-nz = 28 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 2 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 4997 ref-t: 298 tau-t: 0.5 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 50, rlist from 0.9 to 0.959 When checking whether update groups are usable: At least one moleculetype does not conform to the requirements for using update groups Initializing Domain Decomposition on 1 ranks Dynamic load balancing: auto Minimum cell size due to atom displacement: 0.424 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.406 nm, LJ-14, atoms 1382 1385 multi-body bonded interactions: 0.406 nm, Proper Dih., atoms 1382 1385 Minimum cell size due to bonded interactions: 0.447 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.765 nm Estimated maximum distance required for P-LINCS: 0.765 nm This distance will limit the DD cell size, you can override this with -rcon Using 0 separate PME ranks because: there are too few total ranks for efficient splitting Optimizing the DD grid for 1 cells with a minimum initial size of 0.765 nm The maximum allowed number of cells is: X 7 Y 3 Z 3 Domain decomposition grid 1 x 1 x 1, separate PME ranks 0 PME domain decomposition: 1 x 1 x 1 The initial number of communication pulses is: The initial domain decomposition cell size is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.959 nm two-body bonded interactions (-rdd) 0.959 nm multi-body bonded interactions (-rdd) 0.959 nm atoms separated by up to 5 constraints (-rcon) 3.015 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: The minimum size for domain decomposition cells is 0.959 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.959 nm two-body bonded interactions (-rdd) 0.959 nm multi-body bonded interactions (-rdd) 0.959 nm atoms separated by up to 5 constraints (-rcon) 0.959 nm NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.288146 nm for Ewald Potential shift: LJ r^-12: 0.000e+00 r^-6: 0.000e+00, Ewald -1.111e-05 Initialized non-bonded Ewald tables, spacing: 8.85e-04 size: 1018 Generated table with 3918 data points for 1-4 COUL. Tabscale = 2000 points/nm Generated table with 3918 data points for 1-4 LJ6. Tabscale = 2000 points/nm Generated table with 3918 data points for 1-4 LJ12. Tabscale = 2000 points/nm Long Range LJ corr.: 2.8773e-03 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 50 steps, buffer 0.059 nm, rlist 0.959 nm inner list: updated every 22 steps, buffer 0.001 nm, rlist 0.901 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 50 steps, buffer 0.139 nm, rlist 1.039 nm inner list: updated every 22 steps, buffer 0.048 nm, rlist 0.948 nm Removing pbc first time Linking all bonded interactions to atoms Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 1000 There are constraints between atoms in different decomposition domains, will communicate selected coordinates each lincs iteration ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 2400 Atoms Atom distribution over 1 domains: av 2400 stddev 0 min 2400 max 2400 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 296.115 K Started mdrun on rank 0 Tue Nov 23 15:06:46 2021 Step Time 0 0.00000 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.04220e+03 9.36795e+02 -4.20086e+02 0.00000e+00 -2.01026e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.03386e+03 -2.15153e+04 2.62088e+02 -2.27384e+04 6.14235e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.65960e+04 -1.65960e+04 2.95679e+02 -3.13094e+02 -3.09173e+01 Constr. rmsd 0.00000e+00 Step Time 20 0.04000 Writing checkpoint, step 20 at Tue Nov 23 15:06:47 2021 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03149e+03 9.27634e+02 -4.33292e+02 0.00000e+00 -2.03564e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.03386e+03 -2.14345e+04 2.29075e+02 -2.27491e+04 6.18007e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.65690e+04 -1.65945e+04 2.97495e+02 -3.13094e+02 -1.33041e+01 Constr. rmsd 0.00000e+00 Energy conservation over simulation part #1 of length 0.04 ns, time 0 to 0.04 ns Conserved energy drift: 1.62e-02 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03684e+03 9.32214e+02 -4.26689e+02 0.00000e+00 -2.02295e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.03386e+03 -2.14749e+04 2.45581e+02 -2.27437e+04 6.16121e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.65825e+04 -1.65952e+04 2.96587e+02 -3.13094e+02 -2.21107e+01 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) 2.41259e+03 -3.67035e+02 -1.24342e+02 -3.67035e+02 2.08432e+03 2.88731e+02 -1.24342e+02 2.88731e+02 1.77381e+03 Pressure (bar) -1.92879e+02 2.18265e+02 1.06488e+02 2.18265e+02 -2.87686e+01 -1.73433e+02 1.06488e+02 -1.73433e+02 1.55316e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.398734 3.589 0.4 NxN QSTab Elec. + LJ [F] 3.608480 245.377 27.2 NxN QSTab Elec. + LJ [V&F] 0.379840 30.007 3.3 NxN LJ [F] 3.432768 205.966 22.8 NxN LJ [V&F] 0.361344 22.765 2.5 NxN QSTab Elec. [F] 3.165248 107.618 11.9 NxN QSTab Elec. [V&F] 0.333184 13.661 1.5 1,4 nonbonded interactions 0.012600 1.134 0.1 Calc Weights 0.151200 5.443 0.6 Spread Q Bspline 3.225600 6.451 0.7 Gather F Bspline 3.225600 19.354 2.1 3D-FFT 28.437780 227.502 25.2 Solve PME 0.032928 2.107 0.2 Reset In Box 0.002400 0.007 0.0 CG-CoM 0.004800 0.014 0.0 Angles 0.016800 2.822 0.3 Propers 0.012600 2.885 0.3 Virial 0.004890 0.088 0.0 Stop-CM 0.007200 0.072 0.0 Calc-Ekin 0.014400 0.389 0.0 Lincs 0.023000 1.380 0.2 Lincs-Mat 0.220800 0.883 0.1 Constraint-V 0.070400 0.634 0.1 Constraint-Vir 0.004400 0.106 0.0 Settle 0.009200 3.404 0.4 ----------------------------------------------------------------------------- Total 903.659 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for LINCS: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.007 0.019 0.7 Neighbor search 1 1 1 0.020 0.051 2.0 Force 1 1 21 0.661 1.713 65.3 PME mesh 1 1 21 0.241 0.624 23.8 NB X/F buffer ops. 1 1 41 0.002 0.004 0.1 Write traj. 1 1 2 0.022 0.057 2.2 Update 1 1 21 0.004 0.011 0.4 Constraints 1 1 23 0.054 0.141 5.4 Rest 0.001 0.002 0.1 ----------------------------------------------------------------------------- Total 1.012 2.623 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 21 0.019 0.050 1.9 PME gather 1 1 21 0.019 0.049 1.9 PME 3D-FFT 1 1 42 0.148 0.384 14.7 PME solve Elec 1 1 21 0.054 0.141 5.4 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 1.011 1.012 100.0 (ns/day) (hour/ns) Performance: 3.586 6.692 Finished mdrun on rank 0 Tue Nov 23 15:06:47 2021 regressiontests-2026.2/complex/nbnxn-vdw-potential-switch/reference_d.tpr000066400000000000000000003544701510733302300267360ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release `س@eU.s@eU.s@eU.sIOOMOAOEOWNNTNLNRNZNECCH0CH1CH2CH3CH4CH2rCR1HCHDUMSCU1+CU2+FEZN2+MG2+CA2+PARFCLBRCMetOMetNA+CL-CChlCLChlHChlSDmsoCDmsoODmsoCCl4CLCl4FTFECTFECHTFEOTFECUreaOUreaNUreaSIMNH3MWSOLHW1HW2HexaneHEXC1C2C3C4C5C6 water+hexaneSystemWater non-WaterOtherrestC%%%%%%%%%%%%%%%%@ !!>@(??ep#w>v<?t">ay?r>-ӂ?t">ay?f">9+?Z^9}>]?r>-ӂ?Z^9}>]?~3 ?Ȕj ??<@<@@zG@zG?wMP>n !.?wMP>n !.?sYFޯ>㚸?sYFޯ>㚸?Õ$/?Õ$/8@/[W> @/[W> ? ěT? ? ěT? ? ěT? ? ěT? 9:8   ;@.R@.R@, @, @, @, @, @, @, @, @.R@.R=>?@AB<    `DE8FG<H?lC?9XbM?bM?XbM?o?O;dZ?tj? 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S-gG@V|trh@P^R@Azkb`^?hYíeiE@Yڢ_~[@u:Nv8%PF+faKl'@m186Xb@Oh[s?I@fK Bsx$@jTe@UKD@yB%#0_jJ)+8c\4~{m@HZy!^~@Xn86@Jtum9#C[JYP@af\}|@._!H@j;Pb@AR ?r@B#3x(7ր&64$UF*@sش3@tŁmJBXd1k _xb@hM흎gqw@:*^d@W`eo @_1Jb0k9@h1t'L"F9LVn>MOn>@)^F>"@b(|.-LW1`@q9 Æ0@vϺ[@G Pqr9`c_regressiontests-2026.2/complex/nbnxn-vdw-potential-switch/reference_d.warn000066400000000000000000000015201510733302300270610ustar00rootroot00000000000000WARNING 1 [file topol.top, line 51]: The GROMOS force fields have been parametrized with a physically incorrect multiple-time-stepping scheme for a twin-range cut-off. When used with a single-range cut-off (or a correct Trotter multiple-time-stepping scheme), physical properties, such as the density, might differ from the intended values. Since there are researchers actively working on validating GROMOS with modern integrators we have not yet removed the GROMOS force fields, but you should be aware of these issues and check if molecules in your system are affected before proceeding. Further information is available at https://gitlab.com/gromacs/gromacs/-/issues/2884, and a longer explanation of our decision to remove physically incorrect algorithms can be found at https://doi.org/10.26434/chemrxiv.11474583.v1 . regressiontests-2026.2/complex/nbnxn-vdw-potential-switch/reference_s.edr000066400000000000000000000024701510733302300267100ustar00rootroot00000000000000&%G96AnglekJ/mol Proper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPres. DCbarPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-SystemЕR?`bM%PDFRDj2 Hgā;pƨC ƱEƁlƁlCÜEp=hBE#4.f:.[D8CuFB YCuMdùcFB[B BCDC?ЕR?zG{?`bM%PDDgإ_tJā;pƧuYCeƱE Ɓr`ƁHChÜPE'x0ä+Jvä,JDD;gvD;DüC?C-C?ECHC-/A[C&u^Ch?regressiontests-2026.2/complex/nbnxn-vdw-potential-switch/reference_s.log000066400000000000000000000611301510733302300267150ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2022-beta1-dev-20211123-c831d37c81 (-: GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Oliver Fleetwood Gaurav Garg Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2022-beta1-dev-20211123-c831d37c81 Executable: /home/mabraham/git/review/build-cmake-gcc-reference/install/bin/gmx Data prefix: /home/mabraham/git/review/build-cmake-gcc-reference/install Working dir: /home/mabraham/git/regressiontests/complex/nbnxn-vdw-potential-switch Process ID: 249125 Command line: gmx mdrun -notunepme GROMACS version: 2022-beta1-dev-20211123-c831d37c81 GIT SHA1 hash: c831d37c8148f0af60cbc03ed7e35b7f5a20a9ae Precision: mixed Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/gcc-7 GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/g++-7 GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-10750H CPU @ 2.60GHz Family: 6 Model: 165 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Sockets, cores, and logical processors: Socket 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 20 bd-fric = 0 ld-seed = 1993 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 20 nstcalcenergy = 20 nstenergy = 20 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.9 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.9 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-switch rvdw-switch = 0.8 rvdw = 0.9 DispCorr = EnerPres table-extension = 1 fourierspacing = 0 fourier-nx = 56 fourier-ny = 28 fourier-nz = 28 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 2 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 4997 ref-t: 298 tau-t: 0.5 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 50, rlist from 0.9 to 0.959 When checking whether update groups are usable: At least one moleculetype does not conform to the requirements for using update groups Initializing Domain Decomposition on 1 ranks Dynamic load balancing: auto Minimum cell size due to atom displacement: 0.424 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.406 nm, LJ-14, atoms 1382 1385 multi-body bonded interactions: 0.406 nm, Proper Dih., atoms 1382 1385 Minimum cell size due to bonded interactions: 0.447 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.765 nm Estimated maximum distance required for P-LINCS: 0.765 nm This distance will limit the DD cell size, you can override this with -rcon Using 0 separate PME ranks because: there are too few total ranks for efficient splitting Optimizing the DD grid for 1 cells with a minimum initial size of 0.765 nm The maximum allowed number of cells is: X 7 Y 3 Z 3 Domain decomposition grid 1 x 1 x 1, separate PME ranks 0 PME domain decomposition: 1 x 1 x 1 The initial number of communication pulses is: The initial domain decomposition cell size is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.959 nm two-body bonded interactions (-rdd) 0.959 nm multi-body bonded interactions (-rdd) 0.959 nm atoms separated by up to 5 constraints (-rcon) 3.015 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: The minimum size for domain decomposition cells is 0.959 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.959 nm two-body bonded interactions (-rdd) 0.959 nm multi-body bonded interactions (-rdd) 0.959 nm atoms separated by up to 5 constraints (-rcon) 0.959 nm NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.288146 nm for Ewald Potential shift: LJ r^-12: 0.000e+00 r^-6: 0.000e+00, Ewald -1.111e-05 Initialized non-bonded Ewald tables, spacing: 8.85e-04 size: 1018 Generated table with 979 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 979 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 979 data points for 1-4 LJ12. Tabscale = 500 points/nm Long Range LJ corr.: 2.8773e-03 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 50 steps, buffer 0.059 nm, rlist 0.959 nm inner list: updated every 22 steps, buffer 0.001 nm, rlist 0.901 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 50 steps, buffer 0.139 nm, rlist 1.039 nm inner list: updated every 22 steps, buffer 0.048 nm, rlist 0.948 nm Removing pbc first time Linking all bonded interactions to atoms Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 1000 There are constraints between atoms in different decomposition domains, will communicate selected coordinates each lincs iteration ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 2400 Atoms Atom distribution over 1 domains: av 2400 stddev 0 min 2400 max 2400 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 296.116 K Started mdrun on rank 0 Tue Nov 23 15:50:01 2021 Step Time 0 0.00000 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.04220e+03 9.36795e+02 -4.20086e+02 0.00000e+00 -2.01026e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.03386e+03 -2.15154e+04 2.62083e+02 -2.27386e+04 6.14235e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.65962e+04 -1.65962e+04 2.95679e+02 -3.13053e+02 -3.09487e+01 Constr. rmsd 0.00000e+00 Step Time 20 0.04000 Writing checkpoint, step 20 at Tue Nov 23 15:50:02 2021 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03149e+03 9.27638e+02 -4.33292e+02 0.00000e+00 -2.03563e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.03386e+03 -2.14347e+04 2.29070e+02 -2.27493e+04 6.18008e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.65692e+04 -1.65946e+04 2.97495e+02 -3.13053e+02 -1.30078e+01 Constr. rmsd 0.00000e+00 Energy conservation over simulation part #1 of length 0.04 ns, time 0 to 0.04 ns Conserved energy drift: 1.64e-02 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03684e+03 9.32217e+02 -4.26689e+02 0.00000e+00 -2.02295e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.03386e+03 -2.14751e+04 2.45576e+02 -2.27439e+04 6.16121e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.65827e+04 -1.65954e+04 2.96587e+02 -3.13053e+02 -2.19783e+01 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) 2.41236e+03 -3.67409e+02 -1.24587e+02 -3.67434e+02 2.08426e+03 2.88733e+02 -1.24583e+02 2.88727e+02 1.77345e+03 Pressure (bar) -1.92741e+02 2.18492e+02 1.06636e+02 2.18507e+02 -2.87280e+01 -1.73434e+02 1.06634e+02 -1.73431e+02 1.55534e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.398734 3.589 0.4 NxN QSTab Elec. + LJ [F] 3.608480 245.377 27.2 NxN QSTab Elec. + LJ [V&F] 0.379840 30.007 3.3 NxN LJ [F] 3.432768 205.966 22.8 NxN LJ [V&F] 0.361344 22.765 2.5 NxN QSTab Elec. [F] 3.165248 107.618 11.9 NxN QSTab Elec. [V&F] 0.333184 13.661 1.5 1,4 nonbonded interactions 0.012600 1.134 0.1 Calc Weights 0.151200 5.443 0.6 Spread Q Bspline 3.225600 6.451 0.7 Gather F Bspline 3.225600 19.354 2.1 3D-FFT 28.437780 227.502 25.2 Solve PME 0.032928 2.107 0.2 Reset In Box 0.002400 0.007 0.0 CG-CoM 0.004800 0.014 0.0 Angles 0.016800 2.822 0.3 Propers 0.012600 2.885 0.3 Virial 0.004890 0.088 0.0 Stop-CM 0.007200 0.072 0.0 Calc-Ekin 0.014400 0.389 0.0 Lincs 0.023000 1.380 0.2 Lincs-Mat 0.220800 0.883 0.1 Constraint-V 0.070400 0.634 0.1 Constraint-Vir 0.004400 0.106 0.0 Settle 0.009200 3.404 0.4 ----------------------------------------------------------------------------- Total 903.659 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for LINCS: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.007 0.019 0.8 Neighbor search 1 1 1 0.019 0.050 2.0 Force 1 1 21 0.634 1.644 65.8 PME mesh 1 1 21 0.232 0.601 24.1 NB X/F buffer ops. 1 1 41 0.001 0.004 0.2 Write traj. 1 1 2 0.013 0.035 1.4 Update 1 1 21 0.004 0.011 0.4 Constraints 1 1 23 0.051 0.132 5.3 Rest 0.001 0.002 0.1 ----------------------------------------------------------------------------- Total 0.964 2.498 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 21 0.018 0.047 1.9 PME gather 1 1 21 0.018 0.046 1.8 PME 3D-FFT 1 1 42 0.142 0.369 14.8 PME solve Elec 1 1 21 0.054 0.139 5.6 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.963 0.964 100.0 (ns/day) (hour/ns) Performance: 3.766 6.373 Finished mdrun on rank 0 Tue Nov 23 15:50:02 2021 regressiontests-2026.2/complex/nbnxn-vdw-potential-switch/reference_s.tpr000066400000000000000000001723341510733302300267520ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release `[@+@@+@@+IOOMOAOEOWNNTNLNRNZNECCH0CH1CH2CH3CH4CH2rCR1HCHDUMSCU1+CU2+FEZN2+MG2+CA2+PARFCLBRCMetOMetNA+CL-CChlCLChlHChlSDmsoCDmsoODmsoCCl4CLCl4FTFECTFECHTFEOTFECUreaOUreaNUreaSIMNH3MWSOLHW1HW2HexaneHEXC1C2C3C4C5C6 water+hexaneSystemWater non-WaterOtherrestC%%%%%%%%%%%%%%%%@ !!>@(?;+60;_A7 ;7m;_A7 <67߆`< [7]1;7m< [7]1;8vE=>'8|D|D@p@p;n6pi;n6pi;76;76>>8AXPAXP?%>P?%>P?%>P?%>P9:8   ;Ap\Ap\A`nA`nA`nA`nA`nA`nA`nA`nAp\Ap\=>?@AB<    `DE8FG<H?;??@??V?J~? ?bN?'+@"?/?`A@!??NV@$z?#?U?}@ G?r=mh@l?I=}@?|=F@\?$?h9@;?V?c@?V?y#@.{?>`@( ?&>I@2=q?>Ǯ@?@?H?@;@#?Ǯ@ȴ?(?+@7\)??l@;??"@6@@x?@@E?~@$@?t?u?pbN@-?䛦?lD@'w??}?\j@1hs?ȓu>J@-/?E>@'?Z> Ĝ@,@?\)@'K@ƨ?(@%@-?1@"\@ x?ȴ@4I@ j?A@8@dZ?@5T?ff?̬??dZ?`??ƨ??P???P`?ա??L??{dZ?A%?F?-?=q? =? ?ۥ?K?R?V?h>tj?Ƈ+?>{m?|?O>?/@+S>@^@,?7@j@,>Q@%?K@49X??@:~??7@1#?@^>X@@r?@G@ b>K@@ p>?{@1'>9?\@;>ix?V???-?n? =??S?\?@{?C>@?l> @1?P>5??@)??=q@-?`?@,?w@ ??@#?M?|@$9X??~@>?@%>?o@Q>;??@-O?5??@+ ?y?I@3S?ƨ?@)>?%@$D>?x@,I>ؓu@&?;m@r@hs?>v@ J@?Rn@o?ff?*=q@`??"@?S?/@@j@'w@@X@(b@t@  @'\)@l?`B@m@1X?@I@7+?H@+@.{@o??K@?\?NV@Z?n?7P?˅?o>m?°!?>%??5?>ff@$@-?j@$I@.?+@n@2-??V?@C??"@X?#?%@l@ /?bN@D@ G?x@=q@33?!@!?Ĝ@ G@^?@ ?}@hs?/@C@%?r?!? ????\)??b@ƨ?V? ?p??S@M?`???~v?`?1'?n{?#S?~?tj?@-p??ԛ@0Ĝ?b?ʟ@0>H?@ ??}?R@D?\?O@ ?=q? ?D@<(@? =@>E@ j?V@5@1'@V@M?@{@p?%@ x@?p?x@^5?33?z@ b?E?@?+@@@"@@@ @ @^@"-@ ? ?V@?9X?ٙ@j? ^?ff?%?E@?У?/@O??F@@ %?S?X@+?X?R@ z?dZ??j@t>7?t@->? =@y>j@ @/?|@P@\)?&@;d@?ɺ^?z@9>&y?9X@: J=%?S@3F>F@?? 7L@bN?(>|@?n??v?<(??x?Rn?$?=q?)7L?°!@ @j?ix@!@?yX@@?w =@hs="@#"@=+@!7@n>Kƨ@%?@+@A?@#@9X?@#@/@?o?B\?V?cS?W?Q?kƨ?0 @?333=m@^5?D=D@l?2>2-? =Ƨ?M?I> I?C?> J?mO??;">?p?;m? h?\)?#o>ؓu?^5??I?bN?1'? ?1'??y?@>5?@!?9@:M@ @^5@>@?^5@"n?;?@?陚?n@???1@y??ȓu@??@"?5??`B>b?j?>F?š?ա>cS@ @;?@@@A?33@n@>?(?^?-@??-V@?;d?D@?m>ƨ@?j>P`@?ǍP>ƨ@`?$@)@:?(@%-@:H?V@' =@5T@(@97@&ff@@3F@#ƨ@+@=@" J? ?䛦???x?܋D?7L?K?#?=? 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BD3‡S{B8O~BB[CDaCOcAFUÊ~fBHlWAB_OZC[EXq0B7VCEr0A @BmB}$m'BcBytC`!C)âyp[CjCQ!+,ÚCBS?Ar:WCdBY${CtBR BCYÈ B1knCPCPAozz_'taFB]q!C;C 9BkC_1B)z  CC]ü|CU<8^n K crCTCrC-"B;4qL3'B*C[BPM)äRC_C՘DH5hüC B>B JB]>CkBñ(NB;S^CRDC$DAC~.0m4{LBQBJm ,qBYCYբB8{*C%C^SCA4VMBF_)G bcA*N,BBB X@H{BC$61jej`Co٧-PB}^oBoPP~.BQ+BR.CXwBnH**BGBY\B:,˜ÜEDkCkBqÄq@p@Lp \A„C1BH—?9@BEl<C4CmRy]AЭ/APDB>B[kBYdT*B@CC[*J>B\?gU>gU@rzݢ|oBX@6yyj#a_ڿ&^ yj#a]>@L(e-] &Ue-]@עw0?0@ntgi@CfF7@ntgfswy@Xs @CfFa@Xs@q@y@rzݢ|?_ R?zG{?`bM%@Px@"֯{Tg%Fq"^4@l?gt@v@#57>˻A@rnBo4 @*8tin~$Zti@STˈ@{n~l@{@fGx @hޕ@eeج@h\@s @1{f&@eeاU{f(@1Р.@er@rnB?regressiontests-2026.2/complex/nbnxn_pme/reference_d.log000066400000000000000000000624541510733302300234570ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2022-beta1-dev-20211123-c831d37c81 (double precision) (-: GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Oliver Fleetwood Gaurav Garg Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2022-beta1-dev-20211123-c831d37c81 (double precision) Executable: /home/mabraham/git/review/build-cmake-gcc-double-reference/install/bin/gmx_d Data prefix: /home/mabraham/git/review/build-cmake-gcc-double-reference/install Working dir: /home/mabraham/git/regressiontests/complex/nbnxn_pme Process ID: 237150 Command line: gmx_d mdrun -notunepme GROMACS version: 2022-beta1-dev-20211123-c831d37c81 GIT SHA1 hash: c831d37c8148f0af60cbc03ed7e35b7f5a20a9ae Precision: double Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: hwloc-2.1.0 Tracing support: disabled C compiler: /usr/bin/gcc-7 GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/g++-7 GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-10750H CPU @ 2.60GHz Family: 6 Model: 165 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Full, with devices Sockets, cores, and logical processors: Socket 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] Numa nodes: Node 0 (16515796992 bytes mem): 0 6 1 7 2 8 3 9 4 10 5 11 Latency: 0 0 1.00 Caches: L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L2: 262144 bytes, linesize 64 bytes, assoc. 4, shared 2 ways L3: 12582912 bytes, linesize 64 bytes, assoc. 16, shared 12 ways PCI devices: 0000:01:00.0 Id: 10de:1f95 Class: 0x0302 Numa: 0 0000:00:02.0 Id: 8086:9bc4 Class: 0x0300 Numa: 0 0000:00:14.3 Id: 8086:06f0 Class: 0x0280 Numa: 0 0000:6d:00.0 Id: 1344:5405 Class: 0x0108 Numa: 0 Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 20 bd-fric = 0 ld-seed = 1993 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 20 nstcalcenergy = 20 nstenergy = 20 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.9 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.9 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 0.9 DispCorr = EnerPres table-extension = 1 fourierspacing = 0 fourier-nx = 56 fourier-ny = 28 fourier-nz = 28 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 2 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 4997 ref-t: 298 tau-t: 0.5 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 100, rlist from 0.9 to 0.999 When checking whether update groups are usable: At least one moleculetype does not conform to the requirements for using update groups Initializing Domain Decomposition on 1 ranks Dynamic load balancing: auto Minimum cell size due to atom displacement: 0.657 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.406 nm, LJ-14, atoms 1382 1385 multi-body bonded interactions: 0.406 nm, Proper Dih., atoms 1382 1385 Minimum cell size due to bonded interactions: 0.447 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.765 nm Estimated maximum distance required for P-LINCS: 0.765 nm This distance will limit the DD cell size, you can override this with -rcon Using 0 separate PME ranks because: there are too few total ranks for efficient splitting Optimizing the DD grid for 1 cells with a minimum initial size of 0.765 nm The maximum allowed number of cells is: X 7 Y 3 Z 3 Domain decomposition grid 1 x 1 x 1, separate PME ranks 0 PME domain decomposition: 1 x 1 x 1 The initial number of communication pulses is: The initial domain decomposition cell size is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.999 nm two-body bonded interactions (-rdd) 0.999 nm multi-body bonded interactions (-rdd) 0.999 nm atoms separated by up to 5 constraints (-rcon) 3.015 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: The minimum size for domain decomposition cells is 0.999 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.999 nm two-body bonded interactions (-rdd) 0.999 nm multi-body bonded interactions (-rdd) 0.999 nm atoms separated by up to 5 constraints (-rcon) 0.999 nm NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.288146 nm for Ewald Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-05 Initialized non-bonded Ewald tables, spacing: 8.85e-04 size: 1018 Generated table with 3998 data points for 1-4 COUL. Tabscale = 2000 points/nm Generated table with 3998 data points for 1-4 LJ6. Tabscale = 2000 points/nm Generated table with 3998 data points for 1-4 LJ12. Tabscale = 2000 points/nm Long Range LJ corr.: 2.8773e-03 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.099 nm, rlist 0.999 nm inner list: updated every 22 steps, buffer 0.001 nm, rlist 0.901 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.219 nm, rlist 1.119 nm inner list: updated every 22 steps, buffer 0.048 nm, rlist 0.948 nm Using Geometric Lennard-Jones combination rule Removing pbc first time Linking all bonded interactions to atoms Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 1000 There are constraints between atoms in different decomposition domains, will communicate selected coordinates each lincs iteration ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 2400 Atoms Atom distribution over 1 domains: av 2400 stddev 0 min 2400 max 2400 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 296.115 K Started mdrun on rank 0 Tue Nov 23 15:06:48 2021 Step Time 0 0.00000 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.04220e+03 9.36795e+02 -4.20086e+02 0.00000e+00 -1.35148e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.15153e+04 2.62088e+02 -2.27760e+04 6.14234e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66336e+04 -1.66336e+04 2.95679e+02 -5.25950e+02 -3.60064e+01 Constr. rmsd 0.00000e+00 Step Time 20 0.04000 Writing checkpoint, step 20 at Tue Nov 23 15:06:49 2021 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03168e+03 9.27642e+02 -4.33333e+02 0.00000e+00 -1.37673e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.14346e+04 2.29086e+02 -2.27865e+04 6.17991e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66066e+04 -1.66321e+04 2.97487e+02 -5.25950e+02 -2.06255e+01 Constr. rmsd 0.00000e+00 Energy conservation over simulation part #1 of length 0.04 ns, time 0 to 0.04 ns Conserved energy drift: 1.62e-02 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03694e+03 9.32219e+02 -4.26710e+02 0.00000e+00 -1.36411e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.14749e+04 2.45587e+02 -2.27812e+04 6.16113e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66201e+04 -1.66328e+04 2.96583e+02 -5.25950e+02 -2.83160e+01 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) 2.42593e+03 -3.67937e+02 -1.22233e+02 -3.67937e+02 2.09426e+03 2.89477e+02 -1.22233e+02 2.89477e+02 1.78119e+03 Pressure (bar) -2.01026e+02 2.18806e+02 1.05182e+02 2.18806e+02 -3.47769e+01 -1.73899e+02 1.05182e+02 -1.73899e+02 1.50855e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.414912 3.734 0.5 NxN QSTab Elec. + LJ [F] 3.915520 160.536 21.8 NxN QSTab Elec. + LJ [V&F] 0.412160 24.317 3.3 NxN LJ [F] 3.786320 124.949 17.0 NxN LJ [V&F] 0.398560 17.138 2.3 NxN QSTab Elec. [F] 3.429120 116.590 15.8 NxN QSTab Elec. [V&F] 0.360960 14.799 2.0 1,4 nonbonded interactions 0.012600 1.134 0.2 Calc Weights 0.151200 5.443 0.7 Spread Q Bspline 3.225600 6.451 0.9 Gather F Bspline 3.225600 19.354 2.6 3D-FFT 28.437780 227.502 30.9 Solve PME 0.032928 2.107 0.3 Reset In Box 0.002400 0.007 0.0 CG-CoM 0.004800 0.014 0.0 Angles 0.016800 2.822 0.4 Propers 0.012600 2.885 0.4 Virial 0.004890 0.088 0.0 Stop-CM 0.007200 0.072 0.0 Calc-Ekin 0.014400 0.389 0.1 Lincs 0.023000 1.380 0.2 Lincs-Mat 0.220800 0.883 0.1 Constraint-V 0.070400 0.634 0.1 Constraint-Vir 0.004400 0.106 0.0 Settle 0.009200 3.404 0.5 ----------------------------------------------------------------------------- Total 736.740 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for LINCS: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.008 0.020 0.8 Neighbor search 1 1 1 0.021 0.054 2.3 Force 1 1 21 0.584 1.512 62.8 PME mesh 1 1 21 0.240 0.623 25.9 NB X/F buffer ops. 1 1 41 0.001 0.004 0.2 Write traj. 1 1 2 0.018 0.046 1.9 Update 1 1 21 0.004 0.011 0.4 Constraints 1 1 23 0.053 0.139 5.7 Rest 0.001 0.001 0.1 ----------------------------------------------------------------------------- Total 0.930 2.410 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 21 0.019 0.049 2.0 PME gather 1 1 21 0.019 0.049 2.0 PME 3D-FFT 1 1 42 0.148 0.383 15.9 PME solve Elec 1 1 21 0.055 0.142 5.9 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.929 0.930 100.0 (ns/day) (hour/ns) Performance: 3.903 6.150 Finished mdrun on rank 0 Tue Nov 23 15:06:49 2021 regressiontests-2026.2/complex/nbnxn_pme/reference_d.tpr000066400000000000000000003544701510733302300235050ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release `س@eU.s@eU.s@eU.sIOOMOAOEOWNNTNLNRNZNECCH0CH1CH2CH3CH4CH2rCR1HCHDUMSCU1+CU2+FEZN2+MG2+CA2+PARFCLBRCMetOMetNA+CL-CChlCLChlHChlSDmsoCDmsoODmsoCCl4CLCl4FTFECTFECHTFEOTFECUreaOUreaNUreaSIMNH3MWSOLHW1HW2HexaneHEXC1C2C3C4C5C6 water+hexaneSystemWater non-WaterOtherrestC%%%%%%%%%%%%%%%%@ !!>@(??ep#w>v<?t">ay?r>-ӂ?t">ay?f">9+?Z^9}>]?r>-ӂ?Z^9}>]?~3 ?Ȕj ??<@<@@zG@zG?wMP>n !.?wMP>n !.?sYFޯ>㚸?sYFޯ>㚸?Õ$/?Õ$/8@/[W> @/[W> ? ěT? ? ěT? ? ěT? ? ěT? 9:8   ;@.R@.R@, @, @, @, @, @, @, @, @.R@.R=>?@AB<    `DE8FG<H?lC?9XbM?bM?XbM?o?O;dZ?tj? 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v @x6@tZljQd+)s:@b`3x@JJ(c=@6> % Z.z]R@a9ra@V9U /ԑ>@bGsP@J]H)|@H?Up!@FpcaAJ@rkEij3 @cnƜ@2%Y\.2&woRn!:@K=9@c .@d*m@Zr;li@`ª@@Xtfz]|asp@v9[ga0^G+vl@kBbwXi@jȻ_g1ٻdFd8^Dqk@j|~A@ẹ;@Tܐe'`mmFcAN&@Wp@``U@Jb)LtG+@vPi@rW,@͹KKX4h'fq~-¹d^wSJ~hdmW?@\l2q@ALd@UÂ|:qǻC3-[@m~gF@\ߜvABD[z!J tǼ+@G1l.@~{r[@`"`@p)C3pD@ob8@݌*F,Ed;@Hn$+0^:<.VFA96LHLU@!I0ki@Vr K@P|@AaS@byhɑRieeiX@Y@u'% 9m/F>l六@n")9ت@OZl?|L|@fRsx,M @jIN/o@U]`Z^@yC!6;1N@XPC\@K\״m%C~qvJE@aWDD@0 *Z@j)$@B>ft<<"G}{`[.pmc$@}gʯ@f LosQfT@NlRY8P0փ ;e(d4@JFh/@Id, @k@MEXw@Xea!a*vW:@RM@`Sx=@Z KUpĩ[M.G @p @W]AMc*PXw!լ@fA@HF,-߾Ru=z{g)J":3@HD] coô@`ŭU@p`2] .J^CN7%@@:_OuL@*:`@Gi{9 @Qa5^@_K {߾@@mޔoJD`#Ƅ@^o0@b6Y@kȰg?<& ?i@@B3Bq4Cx$et6ܥ @sT@&<[m>X;e;)mk0pe@h>*:Fq5o@<@WUݔSheXCTR@_v5bDs.@h#SyL֔d:B*n.OAF;@*@byW8&4 #@q0_@v?)iN@Gc`qMr<regressiontests-2026.2/complex/nbnxn_pme/reference_d.warn000066400000000000000000000015201510733302300236300ustar00rootroot00000000000000WARNING 1 [file topol.top, line 51]: The GROMOS force fields have been parametrized with a physically incorrect multiple-time-stepping scheme for a twin-range cut-off. When used with a single-range cut-off (or a correct Trotter multiple-time-stepping scheme), physical properties, such as the density, might differ from the intended values. Since there are researchers actively working on validating GROMOS with modern integrators we have not yet removed the GROMOS force fields, but you should be aware of these issues and check if molecules in your system are affected before proceeding. Further information is available at https://gitlab.com/gromacs/gromacs/-/issues/2884, and a longer explanation of our decision to remove physically incorrect algorithms can be found at https://doi.org/10.26434/chemrxiv.11474583.v1 . regressiontests-2026.2/complex/nbnxn_pme/reference_s.edr000066400000000000000000000024701510733302300234570ustar00rootroot00000000000000&%G96AnglekJ/mol Proper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPres. DCbarPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-SystemЕR?`bM%PDFRDj2 ĨbG(ƨC ƱJEƁƁC|F+E(r8q}{E$~,~,D}`CuBDCuûXBǵdBBǯCD C?ЕR?zG{?`bM%PD'DgQتĬG(ƧuCeƲ]E6ƁƁzCV|nE(äqs}pär"D8D; sD;dD=C@C*wC@CHC*JAzC/]CV?regressiontests-2026.2/complex/nbnxn_pme/reference_s.log000066400000000000000000000611731510733302300234730ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2022-beta1-dev-20211123-c831d37c81 (-: GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Oliver Fleetwood Gaurav Garg Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2022-beta1-dev-20211123-c831d37c81 Executable: /home/mabraham/git/review/build-cmake-gcc-reference/install/bin/gmx Data prefix: /home/mabraham/git/review/build-cmake-gcc-reference/install Working dir: /home/mabraham/git/regressiontests/complex/nbnxn_pme Process ID: 249139 Command line: gmx mdrun -notunepme GROMACS version: 2022-beta1-dev-20211123-c831d37c81 GIT SHA1 hash: c831d37c8148f0af60cbc03ed7e35b7f5a20a9ae Precision: mixed Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/gcc-7 GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/g++-7 GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-10750H CPU @ 2.60GHz Family: 6 Model: 165 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Sockets, cores, and logical processors: Socket 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 20 bd-fric = 0 ld-seed = 1993 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 20 nstcalcenergy = 20 nstenergy = 20 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.9 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.9 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 0.9 DispCorr = EnerPres table-extension = 1 fourierspacing = 0 fourier-nx = 56 fourier-ny = 28 fourier-nz = 28 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 2 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 4997 ref-t: 298 tau-t: 0.5 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 100, rlist from 0.9 to 0.999 When checking whether update groups are usable: At least one moleculetype does not conform to the requirements for using update groups Initializing Domain Decomposition on 1 ranks Dynamic load balancing: auto Minimum cell size due to atom displacement: 0.657 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.406 nm, LJ-14, atoms 1382 1385 multi-body bonded interactions: 0.406 nm, Proper Dih., atoms 1382 1385 Minimum cell size due to bonded interactions: 0.447 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.765 nm Estimated maximum distance required for P-LINCS: 0.765 nm This distance will limit the DD cell size, you can override this with -rcon Using 0 separate PME ranks because: there are too few total ranks for efficient splitting Optimizing the DD grid for 1 cells with a minimum initial size of 0.765 nm The maximum allowed number of cells is: X 7 Y 3 Z 3 Domain decomposition grid 1 x 1 x 1, separate PME ranks 0 PME domain decomposition: 1 x 1 x 1 The initial number of communication pulses is: The initial domain decomposition cell size is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.999 nm two-body bonded interactions (-rdd) 0.999 nm multi-body bonded interactions (-rdd) 0.999 nm atoms separated by up to 5 constraints (-rcon) 3.015 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: The minimum size for domain decomposition cells is 0.999 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.999 nm two-body bonded interactions (-rdd) 0.999 nm multi-body bonded interactions (-rdd) 0.999 nm atoms separated by up to 5 constraints (-rcon) 0.999 nm NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.288146 nm for Ewald Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-05 Initialized non-bonded Ewald tables, spacing: 8.85e-04 size: 1018 Generated table with 999 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 999 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 999 data points for 1-4 LJ12. Tabscale = 500 points/nm Long Range LJ corr.: 2.8773e-03 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.099 nm, rlist 0.999 nm inner list: updated every 22 steps, buffer 0.001 nm, rlist 0.901 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.219 nm, rlist 1.119 nm inner list: updated every 22 steps, buffer 0.048 nm, rlist 0.948 nm Using Geometric Lennard-Jones combination rule Removing pbc first time Linking all bonded interactions to atoms Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 1000 There are constraints between atoms in different decomposition domains, will communicate selected coordinates each lincs iteration ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 2400 Atoms Atom distribution over 1 domains: av 2400 stddev 0 min 2400 max 2400 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 296.116 K Started mdrun on rank 0 Tue Nov 23 15:50:02 2021 Step Time 0 0.00000 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.04220e+03 9.36795e+02 -4.20086e+02 0.00000e+00 -1.35148e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.15154e+04 2.62083e+02 -2.27761e+04 6.14235e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66338e+04 -1.66338e+04 2.95679e+02 -5.25950e+02 -3.60685e+01 Constr. rmsd 0.00000e+00 Step Time 20 0.04000 Writing checkpoint, step 20 at Tue Nov 23 15:50:03 2021 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03169e+03 9.27646e+02 -4.33333e+02 0.00000e+00 -1.37673e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.14348e+04 2.29081e+02 -2.27867e+04 6.17990e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66068e+04 -1.66322e+04 2.97487e+02 -5.25950e+02 -2.12121e+01 Constr. rmsd 0.00000e+00 Energy conservation over simulation part #1 of length 0.04 ns, time 0 to 0.04 ns Conserved energy drift: 1.63e-02 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03694e+03 9.32220e+02 -4.26710e+02 0.00000e+00 -1.36411e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.14751e+04 2.45582e+02 -2.27814e+04 6.16112e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66203e+04 -1.66330e+04 2.96583e+02 -5.25950e+02 -2.86403e+01 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) 2.42678e+03 -3.67891e+02 -1.22217e+02 -3.67936e+02 2.09502e+03 2.89380e+02 -1.22252e+02 2.89377e+02 1.78118e+03 Pressure (bar) -2.01544e+02 2.18777e+02 1.05170e+02 2.18804e+02 -3.52415e+01 -1.73840e+02 1.05192e+02 -1.73838e+02 1.50865e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.414912 3.734 0.5 NxN QSTab Elec. + LJ [F] 3.915520 160.536 21.8 NxN QSTab Elec. + LJ [V&F] 0.412160 24.317 3.3 NxN LJ [F] 3.786320 124.949 17.0 NxN LJ [V&F] 0.398560 17.138 2.3 NxN QSTab Elec. [F] 3.429120 116.590 15.8 NxN QSTab Elec. [V&F] 0.360960 14.799 2.0 1,4 nonbonded interactions 0.012600 1.134 0.2 Calc Weights 0.151200 5.443 0.7 Spread Q Bspline 3.225600 6.451 0.9 Gather F Bspline 3.225600 19.354 2.6 3D-FFT 28.437780 227.502 30.9 Solve PME 0.032928 2.107 0.3 Reset In Box 0.002400 0.007 0.0 CG-CoM 0.004800 0.014 0.0 Angles 0.016800 2.822 0.4 Propers 0.012600 2.885 0.4 Virial 0.004890 0.088 0.0 Stop-CM 0.007200 0.072 0.0 Calc-Ekin 0.014400 0.389 0.1 Lincs 0.023000 1.380 0.2 Lincs-Mat 0.220800 0.883 0.1 Constraint-V 0.070400 0.634 0.1 Constraint-Vir 0.004400 0.106 0.0 Settle 0.009200 3.404 0.5 ----------------------------------------------------------------------------- Total 736.740 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for LINCS: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.007 0.019 0.8 Neighbor search 1 1 1 0.020 0.052 2.2 Force 1 1 21 0.568 1.472 62.4 PME mesh 1 1 21 0.235 0.609 25.8 NB X/F buffer ops. 1 1 41 0.002 0.004 0.2 Write traj. 1 1 2 0.020 0.053 2.2 Update 1 1 21 0.004 0.011 0.5 Constraints 1 1 23 0.052 0.136 5.8 Rest 0.001 0.004 0.2 ----------------------------------------------------------------------------- Total 0.910 2.359 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 21 0.018 0.047 2.0 PME gather 1 1 21 0.018 0.047 2.0 PME 3D-FFT 1 1 42 0.144 0.373 15.8 PME solve Elec 1 1 21 0.054 0.141 6.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.909 0.910 99.9 (ns/day) (hour/ns) Performance: 3.988 6.019 Finished mdrun on rank 0 Tue Nov 23 15:50:03 2021 regressiontests-2026.2/complex/nbnxn_pme/reference_s.tpr000066400000000000000000001723341510733302300235210ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release `[@+@@+@@+IOOMOAOEOWNNTNLNRNZNECCH0CH1CH2CH3CH4CH2rCR1HCHDUMSCU1+CU2+FEZN2+MG2+CA2+PARFCLBRCMetOMetNA+CL-CChlCLChlHChlSDmsoCDmsoODmsoCCl4CLCl4FTFECTFECHTFEOTFECUreaOUreaNUreaSIMNH3MWSOLHW1HW2HexaneHEXC1C2C3C4C5C6 water+hexaneSystemWater non-WaterOtherrestC%%%%%%%%%%%%%%%%@ !!>@(?;+60;_A7 ;7m;_A7 <67߆`< [7]1;7m< [7]1;8vE=>'8|D|D@p@p;n6pi;n6pi;76;76>>8AXPAXP?%>P?%>P?%>P?%>P9:8   ;Ap\Ap\A`nA`nA`nA`nA`nA`nA`nA`nAp\Ap\=>?@AB<    `DE8FG<H?;??@??V?J~? ?bN?'+@"?/?`A@!??NV@$z?#?U?}@ G?r=mh@l?I=}@?|=F@\?$?h9@;?V?c@?V?y#@.{?>`@( ?&>I@2=q?>Ǯ@?@?H?@;@#?Ǯ@ȴ?(?+@7\)??l@;??"@6@@x?@@E?~@$@?t?u?pbN@-?䛦?lD@'w??}?\j@1hs?ȓu>J@-/?E>@'?Z> Ĝ@,@?\)@'K@ƨ?(@%@-?1@"\@ x?ȴ@4I@ j?A@8@dZ?@5T?ff?̬??dZ?`??ƨ??P???P`?ա??L??{dZ?A%?F?-?=q? =? ?ۥ?K?R?V?h>tj?Ƈ+?>{m?|?O>?/@+S>@^@,?7@j@,>Q@%?K@49X??@:~??7@1#?@^>X@@r?@G@ b>K@@ p>?{@1'>9?\@;>ix?V???-?n? =??S?\?@{?C>@?l> @1?P>5??@)??=q@-?`?@,?w@ ??@#?M?|@$9X??~@>?@%>?o@Q>;??@-O?5??@+ ?y?I@3S?ƨ?@)>?%@$D>?x@,I>ؓu@&?;m@r@hs?>v@ J@?Rn@o?ff?*=q@`??"@?S?/@@j@'w@@X@(b@t@  @'\)@l?`B@m@1X?@I@7+?H@+@.{@o??K@?\?NV@Z?n?7P?˅?o>m?°!?>%??5?>ff@$@-?j@$I@.?+@n@2-??V?@C??"@X?#?%@l@ /?bN@D@ G?x@=q@33?!@!?Ĝ@ G@^?@ ?}@hs?/@C@%?r?!? ????\)??b@ƨ?V? ?p??S@M?`???~v?`?1'?n{?#S?~?tj?@-p??ԛ@0Ĝ?b?ʟ@0>H?@ ??}?R@D?\?O@ ?=q? ?D@<(@? =@>E@ j?V@5@1'@V@M?@{@p?%@ x@?p?x@^5?33?z@ b?E?@?+@@@"@@@ @ @^@"-@ ? ?V@?9X?ٙ@j? ^?ff?%?E@?У?/@O??F@@ %?S?X@+?X?R@ z?dZ??j@t>7?t@->? =@y>j@ @/?|@P@\)?&@;d@?ɺ^?z@9>&y?9X@: J=%?S@3F>F@?? 7L@bN?(>|@?n??v?<(??x?Rn?$?=q?)7L?°!@ @j?ix@!@?yX@@?w =@hs="@#"@=+@!7@n>Kƨ@%?@+@A?@#@9X?@#@/@?o?B\?V?cS?W?Q?kƨ?0 @?333=m@^5?D=D@l?2>2-? =Ƨ?M?I> I?C?> J?mO??;">?p?;m? h?\)?#o>ؓu?^5??I?bN?1'? ?1'??y?@>5?@!?9@:M@ @^5@>@?^5@"n?;?@?陚?n@???1@y??ȓu@??@"?5??`B>b?j?>F?š?ա>cS@ @;?@@@A?33@n@>?(?^?-@??-V@?;d?D@?m>ƨ@?j>P`@?ǍP>ƨ@`?$@)@:?(@%-@:H?V@' =@5T@(@97@&ff@@3F@#ƨ@+@=@" J? ?䛦???x?܋D?7L?K?#?=? 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D,YBO`ěÊ]CGDnw8CBOײB tš@rF2'H5BLMABx5]>C4C C+ϪB_"^BJ)<%6AJL`BBƮA9F)$—Â01\&CH:@C9‰$CBrAehBP[ÌZLn\*C[BKCHAACi.OCB8JPTkCUDC#qY¶Aq>±VvBPvVղCBaSCE>—g;ïyE'B%}CBWB5%…&BjC t-Ë–K¤lBX1CʳF@h%C5CS}҉xCB#CZYlp oB*đ>/C͑IC&>[ì=UCp&'{"CnYDC0ÀޝLC t+)?wÏ-Ê<+CzC=&B\BC CSkUnT:Bt yC3!nBA3Ce+[†CA´C-1NÝOsCBD~ûmCiBVDM|>A# Bx@!2†`dl®/OCӂz0C`©%D/!Í¥rÅls,fxª4B *öřC.غCD(R^V¨7=(RB;CœLC9{þ&B&4#}SpA)C~\B|Cb DjWXç8BAwG.eFBG½vBRBÎXΝ~FBɡBsC[bq {KA‰!B9dBB[?CDICtaF×_^ϼC4,zrCDBL ¬ä>ASvÀCߵB!Cϰ BgBb#C/Aðj -Ƨ]C4&FCPUA:Ê BG{fJ6 dAsB_‘C[CSB" 8CGaA6@BofB)7B{B{CC)âQOzCC'!\qÙC#BRPA(rKCAB5~FC{:BRBAÇB3~JCYOh1C+?Ab:|q%tB_iCC ZBәCrBI ( C=PC]ZüxCU8H\ a <5CSC.Bo( eBCBSä:CCDm'E5jTýDMC#5B B B ")Ck8BHwò] t"B9CDCH)uDA♔C~0B1f(LBMBbmh,,utB;wLCE[>B8zӽCC^SCaʥAiZYBE):^w b?A `h.ВBB B  `<@=dHB͈C?8Ԥ0dCp B|j{pC2/CRMB݂Cs#RTXDJ$ xBBZi,;P&C AkCWLB,栦 $ƺC>D/ÚBwh^2/pBR/BO?CXEBou*ɗB.W2Bj,B980ćÜjFDYB><*Bk_BVWB}BCC\t?Bq:CSD%i (ɾY|CA:ÈA>B"*FBYCA"f%wWfxAWCz¹C5CB8ÌEÐ regressiontests-2026.2/complex/nbnxn_pme/reference_s.warn000066400000000000000000000015201510733302300236470ustar00rootroot00000000000000WARNING 1 [file topol.top, line 51]: The GROMOS force fields have been parametrized with a physically incorrect multiple-time-stepping scheme for a twin-range cut-off. When used with a single-range cut-off (or a correct Trotter multiple-time-stepping scheme), physical properties, such as the density, might differ from the intended values. Since there are researchers actively working on validating GROMOS with modern integrators we have not yet removed the GROMOS force fields, but you should be aware of these issues and check if molecules in your system are affected before proceeding. Further information is available at https://gitlab.com/gromacs/gromacs/-/issues/2884, and a longer explanation of our decision to remove physically incorrect algorithms can be found at https://doi.org/10.26434/chemrxiv.11474583.v1 . regressiontests-2026.2/complex/nbnxn_pme/supports-pme-on-gpu000066400000000000000000000000001510733302300242720ustar00rootroot00000000000000regressiontests-2026.2/complex/nbnxn_pme/topol.top000066400000000000000000000030211510733302300223550ustar00rootroot00000000000000#include "gromos53a6.ff/forcefield.itp" #include "gromos53a6.ff/spce.itp" [ moleculetype ] ; Name nrexcl Hexane 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 CH3 1 HEX C1 1 0 15.035 2 CH2 1 HEX C2 2 0 14.027 3 CH2 1 HEX C3 3 0 14.027 4 CH2 1 HEX C4 4 0 14.027 5 CH2 1 HEX C5 5 0 14.027 6 CH3 1 HEX C6 6 0 15.035 [ bonds ] ; ai aj funct c0 c1 c2 c3 1 2 2 gb_27 2 3 2 gb_27 3 4 2 gb_27 4 5 2 gb_27 5 6 2 gb_27 [ pairs ] ; ai aj funct c0 c1 c2 c3 1 4 1 2 5 1 3 6 1 [ angles ] ; ai aj ak funct c0 c1 c2 c3 1 2 3 2 ga_15 2 3 4 2 ga_15 3 4 5 2 ga_15 4 5 6 2 ga_15 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 1 2 3 4 1 gd_34 gd_34 2 3 4 5 1 gd_34 gd_34 3 4 5 6 1 gd_34 gd_34 [ system ] water+hexane [ molecules ] SOL 400 Hexane 200 regressiontests-2026.2/complex/nbnxn_pme_order5/000077500000000000000000000000001510733302300217605ustar00rootroot00000000000000regressiontests-2026.2/complex/nbnxn_pme_order5/README000077500000000000000000000005521510733302300226450ustar00rootroot00000000000000Non-bonded NxN PME kernels Tests the non-bonded NxN PME kernels (several CPU + GPU versions). For the x86 SIMD kernels the combination rule matters: geometric here. For the x86 SIMD kernels there is optimization for atoms with/without LJ or charge, therefore this system has a water and united-atom hexane slab. This test copies the setup of complex/nbnxn_pme regressiontests-2026.2/complex/nbnxn_pme_order5/conf.gro000066400000000000000000005034221510733302300234240ustar00rootroot00000000000000water+hexane 2400 1SOL OW 1 1.749 1.889 0.752 -0.4146 -0.4187 -0.0638 1SOL HW1 2 1.834 1.852 0.791 -0.8631 -0.1315 1.2212 1SOL HW2 3 1.751 1.878 0.653 1.3378 0.0285 -0.1139 2SOL OW 4 2.546 1.788 0.876 -0.1816 -0.3502 0.3619 2SOL HW1 5 2.530 1.858 0.806 -2.5399 -0.7388 0.4347 2SOL HW2 6 2.570 1.702 0.833 0.1740 -0.1426 0.1395 3SOL OW 7 2.145 1.316 0.058 -0.2417 -0.2653 -0.0928 3SOL HW1 8 2.116 1.221 0.062 -0.6751 -0.1740 -0.8752 3SOL HW2 9 2.088 1.371 0.119 -1.5301 -0.1405 -1.3781 4SOL OW 10 2.290 1.673 0.909 0.1017 -0.1151 -0.3044 4SOL HW1 11 2.373 1.727 0.889 0.8887 -0.2307 2.2747 4SOL HW2 12 2.312 1.602 0.976 -2.0345 -0.3692 0.1995 5SOL OW 13 2.720 1.224 0.408 -0.2721 0.6764 -0.2836 5SOL HW1 14 2.627 1.259 0.399 -0.8762 -0.5563 0.8405 5SOL HW2 15 2.785 1.297 0.390 -1.4694 1.8826 0.1477 6SOL OW 16 2.025 1.466 2.323 0.0900 -0.3593 -0.2722 6SOL HW1 17 1.960 1.459 2.248 1.0020 -0.2244 -1.1012 6SOL HW2 18 2.029 1.560 2.356 0.3929 -0.2054 -0.7272 7SOL OW 19 1.720 1.931 2.865 -0.0083 -0.0473 -0.7493 7SOL HW1 20 1.794 1.933 2.931 -0.0267 -0.6440 -0.7070 7SOL HW2 21 1.687 1.837 2.853 1.4733 -0.3490 -3.2392 8SOL OW 22 2.057 2.273 1.250 0.0813 -0.0914 -0.4199 8SOL HW1 23 2.028 2.223 1.332 0.6458 -2.1787 -1.4335 8SOL HW2 24 2.096 2.361 1.277 -0.9224 -0.1612 1.4363 9SOL OW 25 1.817 0.939 2.715 0.2973 0.7970 0.8815 9SOL HW1 26 1.786 0.924 2.621 0.7388 0.2704 0.8152 9SOL HW2 27 1.791 0.861 2.772 1.4360 0.3533 0.8294 10SOL OW 28 1.567 0.198 2.706 -0.3046 -0.2573 -0.6652 10SOL HW1 29 1.549 0.250 2.622 0.8643 -0.0528 -0.8204 10SOL HW2 30 1.659 0.157 2.700 -0.2736 -0.3857 0.4436 11SOL OW 31 2.403 1.745 2.614 0.3263 0.0195 0.8663 11SOL HW1 32 2.309 1.720 2.590 -0.0698 0.8347 1.5319 11SOL HW2 33 2.464 1.719 2.540 -0.7141 1.4665 -0.5679 12SOL OW 34 2.148 1.428 2.817 -0.4371 0.4701 -0.2720 12SOL HW1 35 2.194 1.377 2.890 0.6656 -0.1300 -1.3334 12SOL HW2 36 2.053 1.444 2.842 -0.0313 0.4729 1.3730 13SOL OW 37 1.925 1.599 1.329 0.0416 0.2786 0.1166 13SOL HW1 38 1.964 1.632 1.243 0.3564 -0.5381 -0.0615 13SOL HW2 39 1.842 1.547 1.309 -0.3848 0.8449 0.3858 14SOL OW 40 1.639 1.044 0.816 0.8920 0.1736 0.1149 14SOL HW1 41 1.669 1.138 0.800 0.7853 0.0032 -1.1998 14SOL HW2 42 1.687 0.982 0.754 0.1243 -0.4936 0.1628 15SOL OW 43 1.904 1.892 1.705 0.2712 -0.6282 0.0821 15SOL HW1 44 1.805 1.876 1.716 -0.4498 2.1262 -1.4446 15SOL HW2 45 1.932 1.865 1.612 0.4341 0.6196 -0.2478 16SOL OW 46 1.356 0.239 1.551 0.3086 -0.6438 0.0839 16SOL HW1 47 1.273 0.246 1.496 0.2801 1.3512 0.3225 16SOL HW2 48 1.354 0.153 1.603 -1.2783 -0.9346 -0.4068 17SOL OW 49 2.677 0.457 2.402 -0.8119 -0.2882 -0.4194 17SOL HW1 50 2.702 0.506 2.319 -1.6274 -1.6332 -1.5101 17SOL HW2 51 2.698 0.360 2.391 -0.1550 -0.3669 1.2885 18SOL OW 52 1.432 2.816 1.302 -0.2760 -0.3364 0.5007 18SOL HW1 53 1.446 2.914 1.319 -2.1137 0.2182 -0.8721 18SOL HW2 54 1.512 2.779 1.254 -0.2519 0.8972 -0.4524 19SOL OW 55 2.402 0.487 2.448 0.1482 -0.2774 -0.1254 19SOL HW1 56 2.382 0.570 2.395 0.9683 -0.2036 -0.3485 19SOL HW2 57 2.501 0.483 2.465 0.1144 -1.2353 -0.1526 20SOL OW 58 2.210 0.277 1.235 0.0164 0.5007 -0.8061 20SOL HW1 59 2.253 0.267 1.145 -0.8260 1.3848 -1.3216 20SOL HW2 60 2.123 0.228 1.237 0.8830 -1.0852 0.1625 21SOL OW 61 1.812 1.090 1.142 -0.0695 0.7777 -0.3529 21SOL HW1 62 1.894 1.055 1.187 -1.5899 -1.7740 0.6612 21SOL HW2 63 1.776 1.020 1.079 -1.8171 1.5574 -0.2706 22SOL OW 64 2.470 1.338 0.400 -0.2538 0.5050 -0.3236 22SOL HW1 65 2.405 1.308 0.469 -0.7932 2.5832 0.1261 22SOL HW2 66 2.438 1.309 0.309 -0.6155 -0.4203 0.0901 23SOL OW 67 1.294 2.653 1.453 0.3199 -0.3179 -0.1996 23SOL HW1 68 1.330 2.713 1.382 -3.1704 0.6939 -1.3495 23SOL HW2 69 1.216 2.698 1.498 -1.4824 -3.3084 -0.0283 24SOL OW 70 2.510 1.562 1.148 0.2015 0.0374 -0.3587 24SOL HW1 71 2.562 1.643 1.121 0.3739 0.0553 0.0265 24SOL HW2 72 2.566 1.504 1.207 0.3784 -0.7896 -1.3265 25SOL OW 73 2.073 0.472 1.091 -0.2424 0.1438 -0.1781 25SOL HW1 74 2.016 0.424 1.024 -1.0081 -0.0045 0.5506 25SOL HW2 75 2.130 0.406 1.140 0.0277 0.2004 -0.4205 26SOL OW 76 1.625 2.708 1.986 -0.3856 0.1236 -0.7379 26SOL HW1 77 1.704 2.685 1.929 0.9305 0.5549 0.8366 26SOL HW2 78 1.596 2.802 1.967 0.7237 0.6359 0.0197 27SOL OW 79 1.694 2.651 0.332 0.2145 0.4334 0.5769 27SOL HW1 80 1.633 2.571 0.335 1.5118 -0.6134 0.1531 27SOL HW2 81 1.699 2.692 0.423 -0.1142 -0.2502 0.9164 28SOL OW 82 2.393 0.734 2.257 -0.2275 0.6468 -0.1802 28SOL HW1 83 2.397 0.744 2.157 0.8102 0.3008 -0.1843 28SOL HW2 84 2.372 0.822 2.298 -2.2077 0.4943 -0.7703 29SOL OW 85 1.800 0.665 2.389 -0.1195 -0.4568 -0.1274 29SOL HW1 86 1.790 0.606 2.469 0.7105 -0.4010 0.0170 29SOL HW2 87 1.776 0.614 2.306 0.6738 -1.0285 -0.0114 30SOL OW 88 2.074 2.621 2.219 0.3712 0.7589 0.2110 30SOL HW1 89 2.021 2.626 2.304 0.8347 -0.6854 0.6174 30SOL HW2 90 2.172 2.615 2.241 0.5415 1.0586 -0.4504 31SOL OW 91 1.917 2.311 2.771 -0.2300 0.1465 -1.1336 31SOL HW1 92 1.958 2.317 2.862 -2.5742 -1.9337 0.2050 31SOL HW2 93 1.960 2.237 2.720 0.0695 0.3318 -1.1551 32SOL OW 94 2.048 1.828 0.795 0.1731 0.2263 0.0568 32SOL HW1 95 2.122 1.895 0.806 0.3429 -0.1300 1.1262 32SOL HW2 96 2.068 1.769 0.717 0.7320 0.4983 -0.0086 33SOL OW 97 1.590 1.399 0.367 -0.4009 -0.1459 0.1144 33SOL HW1 98 1.521 1.328 0.377 -0.7622 0.1651 -0.1083 33SOL HW2 99 1.672 1.361 0.325 -1.6204 0.1367 -2.7839 34SOL OW 100 2.471 2.713 1.787 0.5834 -0.2715 0.6415 34SOL HW1 101 2.567 2.734 1.806 0.8170 -1.9381 1.4353 34SOL HW2 102 2.413 2.784 1.828 1.4397 0.6514 0.3151 35SOL OW 103 1.487 1.061 2.301 0.1056 0.6461 -0.6774 35SOL HW1 104 1.476 1.087 2.396 0.7534 -0.0683 -0.3889 35SOL HW2 105 1.452 1.133 2.241 -0.0123 1.2355 0.0967 36SOL OW 106 2.206 1.128 2.071 -0.1043 0.4702 0.5481 36SOL HW1 107 2.145 1.199 2.035 0.2496 -0.1327 -1.3741 36SOL HW2 108 2.300 1.146 2.042 -0.2332 -1.5846 -1.4601 37SOL OW 109 1.506 2.145 2.027 -0.0060 -0.0893 -0.1762 37SOL HW1 110 1.584 2.207 2.022 -0.6596 0.9474 1.6257 37SOL HW2 111 1.538 2.051 2.016 1.1712 0.4355 -1.6461 38SOL OW 112 1.691 1.771 1.126 0.0930 0.1724 0.3964 38SOL HW1 113 1.741 1.687 1.108 1.0630 0.4512 1.6111 38SOL HW2 114 1.745 1.829 1.188 0.0246 2.2301 -1.3527 39SOL OW 115 2.059 1.727 0.554 -0.3076 -0.4914 0.2837 39SOL HW1 116 1.980 1.773 0.513 1.2683 0.1600 -2.2518 39SOL HW2 117 2.036 1.632 0.574 -2.4126 0.2775 1.8743 40SOL OW 118 1.286 0.994 0.566 0.6400 -0.2381 -0.7876 40SOL HW1 119 1.314 0.930 0.638 0.6199 -0.4398 -0.9588 40SOL HW2 120 1.207 0.956 0.518 0.0004 0.3761 -0.2331 41SOL OW 121 2.710 0.559 1.661 0.2735 0.0959 0.1860 41SOL HW1 122 2.762 0.594 1.583 1.8338 0.8774 1.5000 41SOL HW2 123 2.765 0.490 1.709 -0.5857 -0.2547 0.6888 42SOL OW 124 2.168 1.541 1.490 -0.4625 0.1348 -0.2689 42SOL HW1 125 2.071 1.520 1.479 -0.5535 0.6510 -0.4697 42SOL HW2 126 2.203 1.580 1.405 0.0806 -0.6348 -0.4150 43SOL OW 127 1.473 2.940 2.245 -0.1564 0.2986 -0.3196 43SOL HW1 128 1.555 2.973 2.199 0.1596 0.9428 0.6703 43SOL HW2 129 1.477 2.840 2.253 -0.2996 0.1555 -1.7987 44SOL OW 130 2.079 2.411 1.672 0.2848 -0.3281 -0.4987 44SOL HW1 131 2.095 2.460 1.758 -0.9620 -0.6969 -0.0347 44SOL HW2 132 2.148 2.437 1.605 1.5388 -0.3598 0.7510 45SOL OW 133 1.449 2.412 1.400 -0.0666 -0.1122 0.0075 45SOL HW1 134 1.410 2.501 1.424 -1.1442 -0.9103 1.3921 45SOL HW2 135 1.465 2.408 1.301 0.3533 1.7252 -0.0384 46SOL OW 136 2.260 2.369 2.543 0.1550 -0.4632 0.4674 46SOL HW1 137 2.267 2.278 2.502 0.3773 -0.7693 1.1578 46SOL HW2 138 2.166 2.402 2.534 0.0359 -0.8288 0.3374 47SOL OW 139 2.153 0.542 1.612 -0.3156 0.5095 -0.3967 47SOL HW1 140 2.125 0.579 1.700 0.2198 0.0202 -0.0119 47SOL HW2 141 2.074 0.538 1.550 -1.1264 -0.8922 0.6781 48SOL OW 142 1.633 1.299 2.432 0.0995 -0.4828 0.4736 48SOL HW1 143 1.630 1.288 2.333 0.1329 -2.8511 0.6752 48SOL HW2 144 1.725 1.279 2.466 0.7947 2.7761 0.8205 49SOL OW 145 2.141 1.401 1.198 0.6349 0.4964 0.1264 49SOL HW1 146 2.112 1.448 1.115 0.6990 -0.8076 -0.6516 49SOL HW2 147 2.195 1.464 1.254 -0.8934 1.9515 0.0585 50SOL OW 148 1.847 2.304 0.378 0.3436 -0.7087 0.3364 50SOL HW1 149 1.777 2.339 0.316 -1.1015 -0.0204 2.2776 50SOL HW2 150 1.930 2.358 0.368 -0.1747 -0.0152 -0.3370 51SOL OW 151 2.211 2.081 1.496 0.0250 0.2092 0.3272 51SOL HW1 152 2.118 2.115 1.509 0.7696 2.2710 0.6745 51SOL HW2 153 2.238 2.028 1.576 -0.6741 0.0268 0.4474 52SOL OW 154 1.660 2.903 0.163 -0.3358 -0.3642 0.0644 52SOL HW1 155 1.658 2.907 0.063 1.0428 -0.8104 0.0092 52SOL HW2 156 1.651 2.808 0.194 0.3744 -0.3510 0.3250 53SOL OW 157 2.325 1.794 0.536 -0.4324 0.1812 -0.5985 53SOL HW1 158 2.381 1.720 0.499 -0.6762 -0.5207 0.3981 53SOL HW2 159 2.228 1.769 0.531 -0.4890 0.2200 0.1689 54SOL OW 160 1.488 0.735 1.579 0.3419 0.4725 0.9173 54SOL HW1 161 1.449 0.822 1.548 0.7164 0.6925 1.0535 54SOL HW2 162 1.455 0.661 1.521 0.1854 0.7356 0.6671 55SOL OW 163 2.218 2.069 0.912 -0.1199 0.5362 -0.6645 55SOL HW1 164 2.292 2.043 0.974 0.2951 1.7470 -0.6123 55SOL HW2 165 2.135 2.086 0.965 -0.3943 -0.6274 -0.7013 56SOL OW 166 2.397 0.107 2.549 0.7043 0.4011 -0.4183 56SOL HW1 167 2.484 0.066 2.524 0.3011 0.2266 -1.5967 56SOL HW2 168 2.413 0.199 2.586 1.3912 0.2862 -0.4173 57SOL OW 169 1.540 2.487 2.129 0.2685 -0.1448 -0.8806 57SOL HW1 170 1.562 2.562 2.066 -0.9099 0.8769 -0.1149 57SOL HW2 171 1.523 2.404 2.076 -1.8747 0.9566 -2.0620 58SOL OW 172 2.008 0.934 0.760 -0.6288 -0.7566 0.1847 58SOL HW1 173 1.977 0.888 0.843 -0.2909 0.9987 1.3411 58SOL HW2 174 1.940 0.921 0.688 -1.1147 -2.0053 0.8408 59SOL OW 175 2.405 0.700 0.123 -1.0499 0.1987 0.0959 59SOL HW1 176 2.412 0.766 0.048 -1.2208 0.5553 0.3945 59SOL HW2 177 2.491 0.699 0.174 -0.0830 -1.6416 -1.4146 60SOL OW 178 1.780 0.097 1.018 -0.0628 0.3156 0.0186 60SOL HW1 179 1.721 0.137 1.088 0.0589 -1.1051 0.9774 60SOL HW2 180 1.750 0.127 0.927 -3.0615 -1.2561 0.3712 61SOL OW 181 1.500 0.731 0.455 0.1642 0.1213 -0.0613 61SOL HW1 182 1.480 0.734 0.553 1.0167 -0.8167 0.1554 61SOL HW2 183 1.495 0.637 0.423 0.7201 0.3180 -0.7438 62SOL OW 184 1.456 1.880 1.596 0.0344 0.3461 0.2249 62SOL HW1 185 1.503 1.939 1.530 -1.0079 0.6613 -0.2611 62SOL HW2 186 1.439 1.790 1.554 -0.5185 0.5056 0.1005 63SOL OW 187 1.944 2.972 2.292 0.5152 -0.4628 -0.0811 63SOL HW1 188 1.943 2.911 2.213 0.9023 0.4337 -0.7946 63SOL HW2 189 2.037 2.978 2.328 0.3589 -0.7896 0.3824 64SOL OW 190 1.706 2.538 1.749 -0.1210 0.3412 -0.2252 64SOL HW1 191 1.743 2.484 1.825 0.4864 2.3163 0.9858 64SOL HW2 192 1.644 2.482 1.695 0.9429 -1.7072 0.5625 65SOL OW 193 1.889 1.469 2.108 -0.3008 -0.4153 0.1607 65SOL HW1 194 1.898 1.567 2.093 -0.5606 -0.5220 -0.7833 65SOL HW2 195 1.954 1.420 2.049 -0.7704 -0.8367 -0.0187 66SOL OW 196 1.611 1.667 0.297 -0.0248 -0.1681 -0.2340 66SOL HW1 197 1.597 1.584 0.351 1.5942 -0.6405 -0.4862 66SOL HW2 198 1.544 1.669 0.222 -1.7623 0.0989 1.2647 67SOL OW 199 2.197 2.932 1.114 -0.2055 -0.3632 -0.2182 67SOL HW1 200 2.138 3.004 1.150 -0.4379 -0.7743 0.2380 67SOL HW2 201 2.288 2.969 1.095 -0.6936 0.3621 -1.2442 68SOL OW 202 1.951 0.679 2.075 0.1668 0.9043 -0.3523 68SOL HW1 203 1.864 0.676 2.124 0.9391 -0.0069 1.0392 68SOL HW2 204 1.994 0.768 2.091 0.3177 0.6893 0.4704 69SOL OW 205 1.468 0.273 2.430 0.1851 -0.1905 -0.3093 69SOL HW1 206 1.412 0.204 2.385 0.2510 -0.8525 0.6175 69SOL HW2 207 1.559 0.273 2.389 0.6020 -1.5889 0.5664 70SOL OW 208 1.173 2.650 2.908 -0.0198 -0.3575 -0.1852 70SOL HW1 209 1.095 2.589 2.920 0.1219 -0.2279 1.6154 70SOL HW2 210 1.237 2.610 2.842 -0.7206 -1.3329 -0.2868 71SOL OW 211 2.065 2.899 2.600 -0.6373 0.3987 -0.5555 71SOL HW1 212 2.055 2.808 2.559 1.9741 0.1060 -0.6906 71SOL HW2 213 2.102 2.963 2.532 -0.6596 1.0964 0.0735 72SOL OW 214 1.655 1.786 1.755 0.0006 0.1892 0.1945 72SOL HW1 215 1.694 1.699 1.723 0.6715 0.3452 0.5658 72SOL HW2 216 1.572 1.807 1.702 -0.0102 -0.5349 -0.0862 73SOL OW 217 1.765 0.073 1.766 -0.4209 0.2725 -0.1767 73SOL HW1 218 1.780 0.029 1.677 1.0936 1.6959 -0.6855 73SOL HW2 219 1.846 0.125 1.791 -0.8279 -0.0942 2.0815 74SOL OW 220 1.853 1.693 0.117 0.1217 0.0884 0.2979 74SOL HW1 221 1.863 1.786 0.081 -1.4271 0.6808 1.3154 74SOL HW2 222 1.766 1.685 0.165 0.7962 -1.5420 1.3115 75SOL OW 223 2.570 2.575 0.500 -0.1607 0.2261 -0.1800 75SOL HW1 224 2.619 2.599 0.584 1.7057 0.0907 -1.1596 75SOL HW2 225 2.535 2.481 0.508 -0.3014 0.3395 0.5809 76SOL OW 226 1.672 1.313 2.160 0.3039 0.1371 0.3767 76SOL HW1 227 1.716 1.223 2.170 0.7239 0.2271 -0.5926 76SOL HW2 228 1.742 1.384 2.156 -0.0431 0.6177 1.9001 77SOL OW 229 1.705 0.778 1.725 -0.5223 0.0739 -0.1615 77SOL HW1 230 1.630 0.757 1.663 -0.4444 2.2022 -1.0543 77SOL HW2 231 1.689 0.867 1.768 1.7517 0.8865 -0.8548 78SOL OW 232 2.762 2.705 2.092 -0.2895 -0.3106 -0.0672 78SOL HW1 233 2.835 2.637 2.085 0.2660 0.2569 0.1623 78SOL HW2 234 2.673 2.659 2.085 0.0705 -1.1148 0.5081 79SOL OW 235 2.198 2.206 1.948 -0.7016 -0.5510 -0.1290 79SOL HW1 236 2.218 2.275 1.878 0.3703 -1.7478 -1.0508 79SOL HW2 237 2.221 2.243 2.038 -1.9923 0.9746 -0.3867 80SOL OW 238 2.051 1.658 1.063 -0.3378 0.2026 -0.1952 80SOL HW1 239 1.972 1.631 1.008 -0.5552 0.8787 -0.2258 80SOL HW2 240 2.119 1.703 1.005 -0.3534 0.4776 -0.0061 81SOL OW 241 2.240 1.396 2.569 -0.4919 -0.2859 -0.1731 81SOL HW1 242 2.206 1.408 2.662 -2.2936 1.4246 -0.9742 81SOL HW2 243 2.223 1.303 2.539 -1.0280 -0.5053 0.7666 82SOL OW 244 1.616 0.041 0.386 -0.2713 -0.3298 0.1738 82SOL HW1 245 1.637 3.006 0.302 -1.0172 -0.1714 -0.1131 82SOL HW2 246 1.624 2.994 0.464 -1.2080 -0.9192 -0.1776 83SOL OW 247 1.829 2.038 0.287 0.2655 0.0798 0.4410 83SOL HW1 248 1.737 2.048 0.249 0.2818 0.2729 0.4505 83SOL HW2 249 1.870 2.128 0.300 -1.2939 0.3861 4.8610 84SOL OW 250 2.120 0.424 0.435 -0.4625 0.4540 -0.8941 84SOL HW1 251 2.192 0.454 0.497 -0.8300 -0.1137 -0.1880 84SOL HW2 252 2.144 0.335 0.396 -0.8748 0.1588 -0.4875 85SOL OW 253 1.426 1.073 1.167 0.2872 -0.0433 0.5103 85SOL HW1 254 1.327 1.084 1.172 0.1925 -0.6304 0.0139 85SOL HW2 255 1.471 1.159 1.193 -0.3414 0.1331 1.0410 86SOL OW 256 1.744 1.763 2.423 0.3246 0.3001 -0.1788 86SOL HW1 257 1.843 1.758 2.408 0.3398 -0.9430 0.2734 86SOL HW2 258 1.719 1.857 2.446 1.0860 1.0879 -2.3260 87SOL OW 259 1.872 0.243 2.340 0.0921 0.2086 -0.2666 87SOL HW1 260 1.893 0.145 2.341 -1.0055 -0.0461 -0.6924 87SOL HW2 261 1.874 0.278 2.434 0.0612 -0.3195 -0.0650 88SOL OW 262 2.130 2.686 0.188 0.5186 0.0789 -0.1396 88SOL HW1 263 2.195 2.637 0.129 1.3245 1.4619 -0.4450 88SOL HW2 264 2.037 2.656 0.167 1.0085 -1.8639 0.2287 89SOL OW 265 1.575 1.651 1.453 -0.2153 -0.4221 -0.0390 89SOL HW1 266 1.585 1.746 1.421 0.1310 -0.8958 -1.3970 89SOL HW2 267 1.631 1.591 1.396 0.3516 -1.3355 1.4353 90SOL OW 268 2.286 1.655 1.273 -0.4092 -0.2058 0.0303 90SOL HW1 269 2.295 1.749 1.306 -1.6456 0.0344 -0.2759 90SOL HW2 270 2.368 1.629 1.223 -0.7653 1.3494 -1.4454 91SOL OW 271 2.055 1.325 1.932 -0.0191 -0.0579 -0.1605 91SOL HW1 272 2.115 1.404 1.937 0.0760 -0.1406 0.0134 91SOL HW2 273 2.019 1.315 1.839 -1.6682 1.3863 0.2678 92SOL OW 274 1.954 1.903 1.186 -0.0053 0.1537 -0.2350 92SOL HW1 275 2.009 1.830 1.145 1.5355 0.9700 0.3003 92SOL HW2 276 1.953 1.982 1.125 -1.1914 -0.0883 -0.5524 93SOL OW 277 1.424 2.516 0.312 0.7247 -0.4247 -0.5993 93SOL HW1 278 1.399 2.590 0.250 2.0935 -0.2409 -0.9579 93SOL HW2 279 1.385 2.430 0.279 -3.2629 0.4401 1.2777 94SOL OW 280 1.455 0.524 3.009 0.6641 -0.2724 0.3206 94SOL HW1 281 1.385 0.495 0.059 1.0694 -0.6703 0.5864 94SOL HW2 282 1.511 0.445 2.983 -0.2493 -0.4041 -1.4636 95SOL OW 283 2.432 1.394 2.358 -0.0407 -0.2745 0.3647 95SOL HW1 284 2.376 1.378 2.276 0.4602 -1.1587 0.1872 95SOL HW2 285 2.372 1.405 2.437 -0.5329 0.5892 -0.1044 96SOL OW 286 1.925 2.091 0.629 0.4492 -0.0456 0.0812 96SOL HW1 287 1.853 2.043 0.678 0.1787 0.2499 -0.0189 96SOL HW2 288 1.919 2.189 0.647 1.2206 -0.0793 0.5747 97SOL OW 289 1.581 2.475 0.843 -0.2157 0.6449 -0.5513 97SOL HW1 290 1.603 2.381 0.819 2.8320 1.5465 -1.7212 97SOL HW2 291 1.547 2.523 0.763 0.4051 1.0937 -0.5536 98SOL OW 292 2.516 1.855 0.285 -0.6172 0.5569 -0.1671 98SOL HW1 293 2.539 1.774 0.340 0.1458 0.6115 -0.3953 98SOL HW2 294 2.483 1.826 0.195 -1.5128 0.4768 0.1787 99SOL OW 295 2.072 2.131 2.648 0.0924 -0.8628 0.2824 99SOL HW1 296 2.020 2.046 2.638 0.0030 -0.7092 -0.6166 99SOL HW2 297 2.159 2.123 2.600 -0.1770 -0.2341 -0.3265 100SOL OW 298 2.280 1.003 1.728 -0.4790 0.1981 0.2221 100SOL HW1 299 2.305 1.094 1.762 0.6242 0.8555 -2.1276 100SOL HW2 300 2.359 0.942 1.734 -0.1717 0.4047 -1.2799 101SOL OW 301 2.168 1.994 2.964 0.1559 0.0535 0.5055 101SOL HW1 302 2.189 1.910 2.914 -3.3488 -1.1120 0.7424 101SOL HW2 303 2.194 1.981 0.045 -0.6177 -0.9087 0.6039 102SOL OW 304 1.692 1.919 1.996 -0.3579 0.0857 0.2564 102SOL HW1 305 1.665 1.858 2.070 0.4227 -0.5039 0.0689 102SOL HW2 306 1.668 1.878 1.908 0.9113 -0.3481 0.0978 103SOL OW 307 1.508 1.108 2.601 -0.0384 0.0135 -0.1907 103SOL HW1 308 1.570 1.042 2.643 -0.4005 -1.1868 -1.4605 103SOL HW2 309 1.562 1.178 2.554 0.3583 -0.2901 -0.1977 104SOL OW 310 1.917 0.479 0.228 -0.7068 -0.2869 -0.4995 104SOL HW1 311 1.830 0.443 0.262 -0.2156 -1.7195 -0.6945 104SOL HW2 312 1.986 0.473 0.301 -1.0608 2.1142 0.1112 105SOL OW 313 2.334 2.675 2.813 0.3358 0.3267 -0.4510 105SOL HW1 314 2.382 2.763 2.812 0.6222 0.2345 1.3285 105SOL HW2 315 2.336 2.638 2.906 -0.8782 -0.9700 -0.9177 106SOL OW 316 1.970 2.228 1.509 0.4568 -0.1336 0.6969 106SOL HW1 317 2.001 2.295 1.576 -0.0024 1.5042 -0.6552 106SOL HW2 318 1.874 2.245 1.487 0.6916 -0.3761 -0.6382 107SOL OW 319 2.326 0.529 0.618 0.3057 -0.0112 -0.1038 107SOL HW1 320 2.299 0.574 0.703 2.1270 -0.1864 0.6140 107SOL HW2 321 2.403 0.578 0.576 1.1062 -1.3553 -0.2876 108SOL OW 322 2.167 1.898 2.120 0.3442 -0.4175 0.1117 108SOL HW1 323 2.222 1.856 2.047 -0.4971 -2.4401 0.5849 108SOL HW2 324 2.092 1.950 2.079 -0.3990 -1.9185 -0.4959 109SOL OW 325 1.749 2.317 1.965 0.5055 0.6392 0.4533 109SOL HW1 326 1.788 2.248 1.905 0.2119 0.5010 0.4235 109SOL HW2 327 1.818 2.344 2.033 0.8477 0.8193 0.0412 110SOL OW 328 1.568 1.431 2.988 -0.0593 -0.8851 0.2533 110SOL HW1 329 1.519 1.359 2.938 1.0188 -0.0151 -2.2052 110SOL HW2 330 1.644 1.391 0.023 0.6792 -1.4926 -1.2909 111SOL OW 331 2.301 0.635 0.866 0.1676 -0.0069 -0.2463 111SOL HW1 332 2.235 0.664 0.935 1.1004 0.5530 0.4450 111SOL HW2 333 2.386 0.607 0.911 0.2978 -1.0270 -1.0955 112SOL OW 334 2.395 0.896 1.429 0.7983 0.0319 -0.3868 112SOL HW1 335 2.367 0.958 1.502 -2.3573 0.2254 -1.6286 112SOL HW2 336 2.386 0.802 1.460 1.7500 0.1090 0.1831 113SOL OW 337 1.937 2.384 2.130 -0.0690 0.3706 -0.0324 113SOL HW1 338 1.946 2.473 2.174 -0.1191 -0.5605 1.9722 113SOL HW2 339 2.015 2.327 2.154 -0.5100 -0.4526 -0.5064 114SOL OW 340 2.284 2.317 2.804 0.2168 0.1190 -0.0904 114SOL HW1 341 2.197 2.268 2.806 0.3867 -0.1893 -0.0616 114SOL HW2 342 2.299 2.357 2.714 -0.0178 0.2887 -0.0534 115SOL OW 343 1.967 0.087 0.588 -0.2856 -0.2697 -0.1780 115SOL HW1 344 1.989 0.115 0.495 1.5908 -1.1964 -0.0634 115SOL HW2 345 2.003 3.011 0.605 -0.4491 -0.0528 1.5179 116SOL OW 346 1.461 1.693 0.084 1.1335 0.2228 0.1165 116SOL HW1 347 1.462 1.594 0.066 1.6485 0.4296 -1.1420 116SOL HW2 348 1.493 1.741 0.002 -2.1165 1.6255 -0.4626 117SOL OW 349 2.536 2.242 0.184 0.3337 -0.8750 0.3805 117SOL HW1 350 2.550 2.204 0.093 1.0767 -0.1100 0.1564 117SOL HW2 351 2.510 2.170 0.247 -0.6598 -1.3412 -0.5311 118SOL OW 352 1.661 2.323 0.154 -0.2241 -0.0363 0.0081 118SOL HW1 353 1.673 2.386 0.078 -1.3084 -0.0699 -0.2120 118SOL HW2 354 1.626 2.236 0.120 0.7465 -0.5741 0.3735 119SOL OW 355 2.122 2.522 1.928 0.3549 0.0069 -0.5823 119SOL HW1 356 2.096 2.509 2.023 -0.3052 0.7050 -0.6564 119SOL HW2 357 2.220 2.544 1.923 1.2267 -3.2496 -0.3575 120SOL OW 358 1.599 0.547 1.860 -0.5284 -0.0842 -0.0823 120SOL HW1 359 1.563 0.470 1.807 -0.8340 -0.6649 0.9441 120SOL HW2 360 1.629 0.619 1.798 -2.5737 0.0283 -1.0308 121SOL OW 361 2.410 1.064 1.094 0.3075 -0.2736 -0.3043 121SOL HW1 362 2.440 1.040 1.186 0.8162 -0.1328 -0.4309 121SOL HW2 363 2.474 1.026 1.027 -0.1684 -0.5471 -0.6112 122SOL OW 364 1.969 1.207 0.504 0.5294 0.4899 -0.3756 122SOL HW1 365 2.000 1.202 0.599 -0.2109 0.7583 -0.1165 122SOL HW2 366 2.004 1.128 0.453 0.7961 0.2624 0.1600 123SOL OW 367 1.965 1.474 0.631 -0.3215 -0.6181 -0.1486 123SOL HW1 368 1.983 1.384 0.590 0.7560 0.4870 -2.2881 123SOL HW2 369 1.872 1.502 0.610 -0.2384 -0.6831 -0.6098 124SOL OW 370 2.194 2.133 2.391 -0.5455 -0.2454 0.0345 124SOL HW1 371 2.102 2.127 2.354 -1.1664 -1.0799 1.6288 124SOL HW2 372 2.234 2.042 2.398 -0.4864 -0.1401 1.4250 125SOL OW 373 1.675 0.625 2.119 -0.4228 0.1916 -0.3427 125SOL HW1 374 1.632 0.715 2.129 -0.1818 0.6596 -2.8744 125SOL HW2 375 1.631 0.575 2.045 0.9737 -0.8387 -0.5163 126SOL OW 376 2.442 2.090 1.860 -0.1469 -0.1407 -0.1991 126SOL HW1 377 2.377 2.131 1.924 0.1045 -0.6937 0.4121 126SOL HW2 378 2.423 2.124 1.768 0.0751 1.3764 0.2891 127SOL OW 379 1.612 1.742 2.190 0.5309 -0.5783 0.2820 127SOL HW1 380 1.534 1.679 2.186 0.1510 -0.1137 0.2185 127SOL HW2 381 1.664 1.725 2.273 0.8782 -1.4894 -0.1097 128SOL OW 382 2.569 0.887 1.675 0.5700 0.3023 0.1213 128SOL HW1 383 2.654 0.879 1.727 1.3073 -0.5678 -1.1555 128SOL HW2 384 2.591 0.902 1.578 -0.7503 1.8526 0.0204 129SOL OW 385 2.660 1.786 1.122 -0.8103 0.1874 -0.2225 129SOL HW1 386 2.659 1.788 1.022 -3.1452 1.0324 -0.2464 129SOL HW2 387 2.684 1.877 1.156 0.9811 -0.3446 0.0452 130SOL OW 388 1.695 1.544 2.572 -0.0724 -0.3121 -0.4968 130SOL HW1 389 1.705 1.610 2.498 -2.5597 0.0205 -0.6511 130SOL HW2 390 1.690 1.452 2.535 0.8247 -0.3471 -0.5322 131SOL OW 391 2.197 1.977 0.215 0.0622 0.2432 -0.0378 131SOL HW1 392 2.227 1.884 0.236 1.0662 0.1742 -1.5962 131SOL HW2 393 2.146 2.014 0.292 -2.1137 -2.3065 -0.1274 132SOL OW 394 2.530 1.146 2.274 -0.2228 -0.0902 -0.1932 132SOL HW1 395 2.474 1.094 2.339 -0.6713 -0.3447 -0.7705 132SOL HW2 396 2.543 1.239 2.308 3.1027 -1.2922 2.3672 133SOL OW 397 1.516 2.649 2.827 -0.3515 0.4020 0.1001 133SOL HW1 398 1.457 2.626 2.750 -0.0710 0.5138 -0.1515 133SOL HW2 399 1.486 2.735 2.868 -1.2989 -0.2928 0.9376 134SOL OW 400 1.369 2.633 2.264 -0.2720 -0.7143 -0.3544 134SOL HW1 401 1.455 2.586 2.246 0.5374 0.2266 0.8694 134SOL HW2 402 1.292 2.574 2.238 0.6989 -2.3311 0.3162 135SOL OW 403 1.802 0.776 0.356 -0.2572 -0.1250 0.3750 135SOL HW1 404 1.708 0.810 0.355 -0.9425 -1.8865 0.2498 135SOL HW2 405 1.840 0.779 0.264 -0.2013 0.5459 0.4172 136SOL OW 406 1.876 2.587 0.131 0.0636 -0.1747 -0.7952 136SOL HW1 407 1.810 2.534 0.078 -0.0761 -1.8208 0.9280 136SOL HW2 408 1.827 2.651 0.190 0.0461 -0.6693 -0.2682 137SOL OW 409 2.034 1.524 0.214 -0.3557 0.2005 0.2357 137SOL HW1 410 2.126 1.562 0.220 -0.4386 0.2476 1.7152 137SOL HW2 411 1.970 1.595 0.185 0.1667 -0.0185 -1.5225 138SOL OW 412 1.786 1.829 0.483 -0.2050 -0.3420 -0.4550 138SOL HW1 413 1.745 1.771 0.412 0.1762 -0.3526 -0.6676 138SOL HW2 414 1.817 1.915 0.441 0.1673 -0.4164 -0.3303 139SOL OW 415 1.798 1.555 0.933 0.0749 -0.0389 0.4335 139SOL HW1 416 1.824 1.476 0.988 -1.6436 -1.5776 -0.8442 139SOL HW2 417 1.803 1.531 0.836 -3.2505 0.3932 0.0548 140SOL OW 418 2.217 2.371 2.240 -0.1768 0.3557 -0.0388 140SOL HW1 419 2.225 2.289 2.298 -0.2837 1.6467 1.8992 140SOL HW2 420 2.293 2.433 2.260 0.2303 0.5015 -1.9177 141SOL OW 421 1.642 1.041 0.031 0.0608 0.4016 0.0699 141SOL HW1 422 1.605 0.948 0.030 0.5897 0.1882 -0.2363 141SOL HW2 423 1.589 1.099 2.984 1.0532 -0.2395 -1.4562 142SOL OW 424 2.418 0.006 0.523 -0.0949 -0.0854 -0.3094 142SOL HW1 425 2.358 0.021 0.601 -0.4988 -0.0015 -0.6308 142SOL HW2 426 2.466 0.091 0.501 0.8020 -0.3681 0.4791 143SOL OW 427 2.460 0.822 0.530 0.1329 0.1227 0.3050 143SOL HW1 428 2.389 0.892 0.543 0.4210 0.0406 2.7614 143SOL HW2 429 2.496 0.794 0.619 1.9728 -1.1886 -0.7834 144SOL OW 430 2.467 0.735 1.981 0.2594 -0.3636 -0.3731 144SOL HW1 431 2.371 0.751 1.957 -0.5885 -2.2242 1.4525 144SOL HW2 432 2.518 0.821 1.972 -1.4650 0.6000 -1.7226 145SOL OW 433 2.590 2.127 1.243 0.4805 0.1550 0.4038 145SOL HW1 434 2.570 2.225 1.240 -1.3010 -0.2001 -3.0064 145SOL HW2 435 2.550 2.088 1.326 1.3813 2.2761 1.9318 146SOL OW 436 2.341 1.258 0.614 0.7128 0.3683 -0.5988 146SOL HW1 437 2.300 1.333 0.666 0.7633 1.6413 -2.3300 146SOL HW2 438 2.287 1.175 0.628 -1.2338 1.4803 -1.1215 147SOL OW 439 1.389 2.148 1.771 -0.3761 0.3862 0.5864 147SOL HW1 440 1.412 2.173 1.865 0.3426 0.2181 0.4614 147SOL HW2 441 1.360 2.052 1.768 0.3582 0.1628 0.5225 148SOL OW 442 1.848 3.009 1.392 -0.1763 -0.2143 -0.4130 148SOL HW1 443 1.864 2.949 1.470 1.2661 1.1880 0.4088 148SOL HW2 444 1.750 0.013 1.385 -0.4886 -1.4496 0.1805 149SOL OW 445 1.213 2.963 2.540 0.5435 -0.3099 -0.3132 149SOL HW1 446 1.221 3.015 2.455 0.6556 0.0922 -0.0602 149SOL HW2 447 1.129 2.990 2.588 1.5845 1.1065 0.7861 150SOL OW 448 2.578 1.623 0.456 0.2668 -0.3418 -0.2100 150SOL HW1 449 2.527 1.558 0.400 -0.8523 0.4281 -0.1249 150SOL HW2 450 2.587 1.588 0.549 1.6761 -1.3900 -0.7180 151SOL OW 451 2.252 0.025 0.738 0.0998 0.2141 0.0921 151SOL HW1 452 2.175 2.999 0.786 -0.5165 -0.7389 -1.6379 151SOL HW2 453 2.278 0.111 0.784 -1.2410 -0.0141 1.3515 152SOL OW 454 2.126 1.134 2.326 0.0847 0.2104 0.0662 152SOL HW1 455 2.180 1.162 2.247 -0.8186 1.1340 -0.2540 152SOL HW2 456 2.145 1.196 2.403 -0.8996 0.8973 -0.2205 153SOL OW 457 1.615 2.729 2.507 -0.8495 0.0528 -0.0486 153SOL HW1 458 1.658 2.700 2.593 -1.6934 2.4129 1.2561 153SOL HW2 459 1.516 2.733 2.520 -1.0671 -0.3423 -1.4288 154SOL OW 460 1.612 2.671 1.166 -0.5368 0.2066 -0.2600 154SOL HW1 461 1.691 2.632 1.213 0.1275 0.5026 -1.1237 154SOL HW2 462 1.545 2.599 1.148 0.2464 -0.3603 -0.9640 155SOL OW 463 1.665 2.025 2.467 0.1827 0.0241 -0.0263 155SOL HW1 464 1.655 2.087 2.544 -1.9595 -1.2240 0.7622 155SOL HW2 465 1.622 2.065 2.386 -1.7339 -0.6373 0.6305 156SOL OW 466 2.409 2.600 2.571 -0.1148 0.1984 0.6594 156SOL HW1 467 2.391 2.631 2.664 -0.6554 0.2339 0.5431 156SOL HW2 468 2.356 2.518 2.552 0.3854 -0.1037 0.5526 157SOL OW 469 1.618 1.114 1.525 0.5136 -0.1494 -0.0094 157SOL HW1 470 1.666 1.077 1.605 0.2521 -0.8224 -0.1587 157SOL HW2 471 1.557 1.188 1.554 1.3069 0.4116 0.2428 158SOL OW 472 1.490 1.187 2.870 0.0764 0.3449 -0.5498 158SOL HW1 473 1.395 1.191 2.899 0.5069 -1.6625 1.4152 158SOL HW2 474 1.494 1.179 2.770 -1.8491 -0.4035 -0.6109 159SOL OW 475 2.269 0.257 1.902 0.6435 0.3823 0.5411 159SOL HW1 476 2.242 0.337 1.955 -1.0659 -0.2394 0.6982 159SOL HW2 477 2.307 0.286 1.814 -0.5055 1.3822 0.3489 160SOL OW 478 2.408 0.910 2.956 0.5051 0.9169 -0.3172 160SOL HW1 479 2.481 0.972 2.983 -0.1562 0.7721 2.0523 160SOL HW2 480 2.319 0.952 2.978 0.0355 -0.6753 1.0317 161SOL OW 481 2.492 2.408 1.218 -0.3583 -0.0931 0.3414 161SOL HW1 482 2.419 2.387 1.152 0.1398 -1.0552 0.0733 161SOL HW2 483 2.581 2.400 1.172 0.1750 -3.2270 1.6232 162SOL OW 484 1.488 0.470 0.356 0.2364 -0.2408 0.2110 162SOL HW1 485 1.395 0.444 0.330 0.3696 0.7153 -1.3100 162SOL HW2 486 1.554 0.419 0.301 0.6954 -1.8830 2.1743 163SOL OW 487 1.885 1.500 2.944 0.5762 -0.4980 0.8191 163SOL HW1 488 1.862 1.417 2.995 -0.0283 -0.0184 1.3477 163SOL HW2 489 1.876 1.579 3.004 -0.9318 0.1679 -0.2449 164SOL OW 490 2.252 2.276 0.703 -0.5422 0.6262 -0.4935 164SOL HW1 491 2.229 2.216 0.780 -1.8346 -1.0266 -2.0854 164SOL HW2 492 2.195 2.358 0.708 -1.2366 0.1363 -0.1488 165SOL OW 493 1.599 2.042 0.089 0.2140 -0.5804 -0.3437 165SOL HW1 494 1.508 2.007 0.110 -0.6332 0.0893 -2.6318 165SOL HW2 495 1.639 1.989 0.015 1.8554 -1.0604 0.8388 166SOL OW 496 1.926 2.180 1.796 -0.0850 0.2151 -0.3752 166SOL HW1 497 1.964 2.273 1.792 1.6749 -0.4021 0.6851 166SOL HW2 498 1.975 2.121 1.732 -0.9039 -0.0868 -0.7318 167SOL OW 499 2.598 2.512 0.235 0.6061 -0.0508 0.3890 167SOL HW1 500 2.590 2.414 0.215 -0.1154 0.4530 -2.1019 167SOL HW2 501 2.575 2.528 0.331 0.1403 -2.2530 0.6999 168SOL OW 502 2.285 1.713 2.861 -0.0341 -0.3671 -0.2549 168SOL HW1 503 2.234 1.631 2.836 -1.2654 1.1339 -3.0847 168SOL HW2 504 2.341 1.742 2.784 -0.0282 1.7394 0.4891 169SOL OW 505 1.736 2.452 2.957 -0.6483 -0.6278 0.1081 169SOL HW1 506 1.801 2.419 2.889 0.7933 -0.7056 1.4658 169SOL HW2 507 1.653 2.486 2.911 0.5472 -0.0236 -1.7117 170SOL OW 508 1.991 2.380 2.477 0.2583 -0.0369 -0.0779 170SOL HW1 509 1.921 2.374 2.548 1.0687 2.0476 0.9876 170SOL HW2 510 1.961 2.329 2.396 -0.2257 -3.4350 2.0653 171SOL OW 511 2.621 0.760 0.797 -0.4017 0.3028 0.4541 171SOL HW1 512 2.598 0.700 0.874 -0.4385 0.7012 0.7541 171SOL HW2 513 2.642 0.704 0.717 -0.1862 -0.1191 0.8013 172SOL OW 514 1.766 1.548 1.669 0.3608 0.1762 -0.2016 172SOL HW1 515 1.807 1.458 1.686 0.2091 0.2591 0.6532 172SOL HW2 516 1.748 1.558 1.571 -0.3134 -1.0327 -0.2275 173SOL OW 517 1.509 2.547 0.600 0.1287 -0.5372 0.3854 173SOL HW1 518 1.485 2.515 0.509 -0.8615 -0.8382 0.7406 173SOL HW2 519 1.574 2.623 0.592 0.0566 -0.5611 -0.5684 174SOL OW 520 2.113 0.256 2.744 0.4410 -0.2720 0.4750 174SOL HW1 521 2.089 0.160 2.761 1.9587 -0.4916 1.5894 174SOL HW2 522 2.212 0.265 2.738 0.2854 1.0800 -0.7655 175SOL OW 523 2.332 2.517 0.014 0.0689 0.0954 -0.4392 175SOL HW1 524 2.408 2.519 0.079 0.4492 2.0965 -0.8626 175SOL HW2 525 2.331 2.430 2.981 2.0893 0.0133 -0.4101 176SOL OW 526 1.287 2.960 0.056 0.0527 -0.3458 -0.0620 176SOL HW1 527 1.197 2.918 0.043 1.7379 -4.4742 -0.0921 176SOL HW2 528 1.333 2.967 2.983 0.7771 -1.0205 0.2464 177SOL OW 529 1.483 2.437 1.096 -0.2533 0.1583 0.2722 177SOL HW1 530 1.479 2.464 0.999 -2.3846 -1.5872 -0.1919 177SOL HW2 531 1.457 2.341 1.105 -0.9420 0.5214 2.6864 178SOL OW 532 2.025 0.148 0.330 -0.9875 -0.2174 -0.0675 178SOL HW1 533 1.989 0.176 0.241 1.5628 1.9137 -0.5622 178SOL HW2 534 2.081 0.065 0.318 -1.6392 -0.6498 -0.1905 179SOL OW 535 1.846 0.620 1.172 0.0794 0.1540 -0.6748 179SOL HW1 536 1.754 0.583 1.165 0.6328 -1.2454 -0.7898 179SOL HW2 537 1.912 0.552 1.140 1.5254 -0.5646 3.2535 180SOL OW 538 1.686 2.167 2.706 -0.0699 0.7441 0.3297 180SOL HW1 539 1.682 2.073 2.742 0.0675 1.2184 1.6466 180SOL HW2 540 1.775 2.206 2.725 -0.2838 1.3023 0.1900 181SOL OW 541 2.463 1.979 2.727 -0.1442 -0.3264 -0.5144 181SOL HW1 542 2.449 1.897 2.671 -0.0486 -0.7747 0.1136 181SOL HW2 543 2.375 2.010 2.763 -0.2250 0.0460 -1.0209 182SOL OW 544 2.055 2.600 2.751 0.6340 0.4386 0.0027 182SOL HW1 545 2.140 2.652 2.744 1.0079 -0.0185 1.0122 182SOL HW2 546 2.057 2.542 2.833 0.0437 -0.8407 -0.8522 183SOL OW 547 2.087 1.252 1.422 0.1369 -0.0843 -0.3611 183SOL HW1 548 2.072 1.161 1.385 0.6269 0.2881 -1.5398 183SOL HW2 549 2.109 1.315 1.347 -2.5763 1.5362 0.0874 184SOL OW 550 1.921 2.854 1.603 -0.2830 0.1170 0.4145 184SOL HW1 551 1.894 2.761 1.578 -0.6584 -0.2072 1.9686 184SOL HW2 552 1.935 2.860 1.701 2.1828 1.1151 0.0634 185SOL OW 553 1.574 0.315 1.689 -0.0163 0.4347 -0.3703 185SOL HW1 554 1.491 0.305 1.635 -0.0063 -2.6068 0.0111 185SOL HW2 555 1.594 0.229 1.737 0.5608 2.5535 3.6655 186SOL OW 556 2.157 2.000 1.769 -0.1076 -0.8537 0.1117 186SOL HW1 557 2.147 2.073 1.836 -0.5296 -0.1486 -0.6885 186SOL HW2 558 2.074 1.944 1.767 -0.2978 -0.5660 -0.1654 187SOL OW 559 1.587 1.690 2.839 0.0243 0.0987 0.6078 187SOL HW1 560 1.606 1.606 2.890 -0.4333 -0.1919 0.3044 187SOL HW2 561 1.591 1.671 2.741 0.7512 0.6243 0.5306 188SOL OW 562 1.681 1.486 1.247 0.0099 -0.2188 0.3482 188SOL HW1 563 1.679 1.491 1.147 -3.6583 -1.3907 0.1893 188SOL HW2 564 1.660 1.392 1.275 -2.0102 0.6867 2.1336 189SOL OW 565 1.899 1.288 2.504 -0.3910 0.2270 0.6691 189SOL HW1 566 1.938 1.363 2.451 0.1249 -0.4870 0.0199 189SOL HW2 567 1.973 1.229 2.537 -0.9084 -1.3306 -0.8451 190SOL OW 568 2.377 0.641 1.545 -0.5857 -0.3107 -0.1038 190SOL HW1 569 2.287 0.597 1.555 0.1266 -1.9934 -0.6567 190SOL HW2 570 2.425 0.637 1.633 -2.0843 3.2346 1.0641 191SOL OW 571 1.688 2.207 0.846 0.1996 0.0346 0.5197 191SOL HW1 572 1.735 2.248 0.924 0.0422 1.0560 0.0940 191SOL HW2 573 1.665 2.112 0.867 0.1612 0.2939 1.7030 192SOL OW 574 2.617 2.906 2.285 0.7652 -0.0474 -0.3428 192SOL HW1 575 2.593 2.895 2.381 0.0577 -2.0144 -0.6950 192SOL HW2 576 2.675 2.830 2.256 0.5058 0.2030 -1.5908 193SOL OW 577 2.396 2.775 0.400 -0.1855 0.0614 -0.1339 193SOL HW1 578 2.403 2.860 0.454 -0.6577 -1.0671 1.8221 193SOL HW2 579 2.450 2.704 0.445 -2.1339 -1.4421 -0.0519 194SOL OW 580 1.550 0.873 1.335 -0.3979 -0.0638 0.3219 194SOL HW1 581 1.496 0.940 1.284 0.9913 1.9174 1.2991 194SOL HW2 582 1.601 0.920 1.407 -0.3793 -2.4148 1.9407 195SOL OW 583 1.784 1.035 1.755 -0.3669 0.5731 0.4578 195SOL HW1 584 1.788 1.036 1.855 3.0017 -1.4875 0.4937 195SOL HW2 585 1.867 0.993 1.718 -1.9607 0.2342 -3.2305 196SOL OW 586 1.926 1.968 0.039 -0.1721 0.5585 0.5460 196SOL HW1 587 2.013 1.985 3.009 -0.7169 1.3651 -0.2283 196SOL HW2 588 1.928 2.002 0.133 0.5333 0.0357 0.7263 197SOL OW 589 2.283 2.777 1.336 0.3331 0.0156 -0.6439 197SOL HW1 590 2.272 2.799 1.239 1.8113 -0.7904 -1.0223 197SOL HW2 591 2.378 2.789 1.363 0.6003 -2.5982 -0.0735 198SOL OW 592 2.402 1.296 0.139 0.0829 0.2863 -0.4575 198SOL HW1 593 2.306 1.294 0.112 0.3730 0.7342 -1.5558 198SOL HW2 594 2.448 1.213 0.107 0.4093 0.7804 -1.2883 199SOL OW 595 1.518 0.862 0.965 -0.2412 0.1044 -0.1811 199SOL HW1 596 1.582 0.921 0.915 -0.0936 1.0077 1.0152 199SOL HW2 597 1.478 0.914 1.041 -1.1313 -0.9548 0.0947 200SOL OW 598 1.489 2.323 2.580 0.3713 -0.1005 -0.7998 200SOL HW1 599 1.553 2.280 2.644 -1.3355 -1.3594 0.1500 200SOL HW2 600 1.498 2.279 2.490 0.5950 -0.5173 -0.5777 201SOL OW 601 2.197 0.923 1.038 0.0153 -0.3933 0.1557 201SOL HW1 602 2.285 0.970 1.033 1.2655 -2.7547 -2.4096 201SOL HW2 603 2.209 0.834 1.080 -1.0067 -0.9589 -0.6999 202SOL OW 604 1.403 0.148 0.197 0.1495 0.1526 -0.0918 202SOL HW1 605 1.358 0.073 0.149 -0.1443 -1.0687 1.9977 202SOL HW2 606 1.465 0.112 0.267 -0.6544 1.8302 1.5768 203SOL OW 607 2.594 1.205 0.679 0.3709 0.4265 0.4663 203SOL HW1 608 2.508 1.231 0.636 -0.0672 -0.3874 0.8319 203SOL HW2 609 2.662 1.184 0.608 0.5316 1.8383 0.1684 204SOL OW 610 1.805 2.650 2.705 0.3969 -0.1322 -0.2175 204SOL HW1 611 1.759 2.650 2.795 1.6095 0.0473 0.4234 204SOL HW2 612 1.903 2.637 2.718 0.7397 0.9954 -1.4443 205SOL OW 613 1.332 2.693 0.130 0.4286 0.2297 0.3325 205SOL HW1 614 1.316 2.792 0.133 1.2791 0.4197 -0.8531 205SOL HW2 615 1.295 2.655 0.045 1.4683 -0.2110 0.0666 206SOL OW 616 2.044 0.950 0.347 0.3741 0.1824 -0.1447 206SOL HW1 617 1.951 0.918 0.363 0.2734 0.3823 -0.3171 206SOL HW2 618 2.106 0.872 0.337 0.2680 0.0532 0.2302 207SOL OW 619 1.987 2.758 0.581 -0.3767 0.3054 0.4468 207SOL HW1 620 2.025 2.788 0.493 -2.4639 -0.2281 -0.7209 207SOL HW2 621 2.016 2.664 0.599 2.9732 1.5105 2.1903 208SOL OW 622 2.552 2.925 0.755 -0.1632 0.3624 0.1663 208SOL HW1 623 2.479 2.948 0.691 0.0162 0.7581 0.0967 208SOL HW2 624 2.577 2.829 0.745 -1.6123 -0.1508 1.1431 209SOL OW 625 1.901 0.581 1.454 -1.1272 0.7008 0.6642 209SOL HW1 626 1.856 0.493 1.468 0.3502 -0.4564 -1.3664 209SOL HW2 627 1.895 0.607 1.357 0.1924 1.8317 0.8509 210SOL OW 628 2.376 0.234 1.029 0.8004 0.3554 -0.0816 210SOL HW1 629 2.343 0.265 0.939 1.3009 -0.4640 -0.5608 210SOL HW2 630 2.460 0.284 1.052 0.5339 0.7451 0.0442 211SOL OW 631 1.536 0.766 0.009 -0.2223 0.4405 -0.1363 211SOL HW1 632 1.490 0.805 0.089 1.9819 -1.0021 1.9760 211SOL HW2 633 1.504 0.673 3.010 0.9454 -0.0693 0.4622 212SOL OW 634 1.412 2.097 1.335 -0.3094 0.5039 -0.0700 212SOL HW1 635 1.348 2.146 1.395 -0.0809 1.0372 -0.2535 212SOL HW2 636 1.506 2.125 1.357 -0.2597 1.2198 -1.1191 213SOL OW 637 1.534 0.524 2.508 0.0807 0.6327 -0.2286 213SOL HW1 638 1.454 0.584 2.509 0.7040 1.4738 -0.2252 213SOL HW2 639 1.511 0.438 2.462 -0.2016 1.7405 -2.2535 214SOL OW 640 2.333 0.976 2.396 -0.1353 -0.2220 -0.1945 214SOL HW1 641 2.247 1.019 2.372 -1.0617 -1.3647 0.9512 214SOL HW2 642 2.328 0.939 2.489 1.1251 -1.4792 -0.5874 215SOL OW 643 2.229 0.691 1.168 0.0757 -0.0431 -0.3855 215SOL HW1 644 2.300 0.654 1.228 -0.6455 0.1857 0.6190 215SOL HW2 645 2.161 0.620 1.149 -0.4257 0.2720 0.1963 216SOL OW 646 1.451 0.896 0.224 0.3384 0.2909 0.1931 216SOL HW1 647 1.407 0.984 0.244 -0.0907 -0.1729 1.3999 216SOL HW2 648 1.449 0.839 0.306 0.9101 -0.7253 -0.4824 217SOL OW 649 2.109 0.893 2.927 -0.2416 0.5070 0.2355 217SOL HW1 650 2.061 0.967 2.879 -2.3482 -0.7425 0.3239 217SOL HW2 651 2.097 0.807 2.878 -0.8283 -0.4462 1.9643 218SOL OW 652 1.938 0.367 0.895 -0.4054 -0.1983 0.1129 218SOL HW1 653 1.890 0.453 0.875 -0.1941 -0.2498 -0.6271 218SOL HW2 654 1.893 0.292 0.847 0.7987 -0.1529 -1.1325 219SOL OW 655 2.043 2.708 1.154 0.1477 0.0162 -0.1954 219SOL HW1 656 1.960 2.759 1.133 0.4937 0.8068 0.3044 219SOL HW2 657 2.121 2.771 1.156 0.4504 -0.3677 1.2963 220SOL OW 658 2.247 1.477 0.712 0.3166 0.2955 -0.1050 220SOL HW1 659 2.154 1.480 0.674 -0.2656 0.4939 1.2862 220SOL HW2 660 2.259 1.552 0.776 0.8850 -0.6861 0.9774 221SOL OW 661 2.686 0.368 0.800 -0.2380 -0.2129 0.4513 221SOL HW1 662 2.669 0.372 0.898 -1.5078 -0.5413 0.2603 221SOL HW2 663 2.722 0.278 0.775 2.9503 0.8078 1.0019 222SOL OW 664 2.726 0.121 0.658 0.5230 0.0834 -0.3615 222SOL HW1 665 2.756 0.095 0.566 2.0509 0.2949 0.0642 222SOL HW2 666 2.689 0.041 0.705 1.9929 -0.5869 -0.3030 223SOL OW 667 2.647 0.967 0.373 -0.1271 -0.0818 -0.1028 223SOL HW1 668 2.680 1.061 0.379 -0.4791 0.0189 0.3826 223SOL HW2 669 2.608 0.940 0.461 1.5695 -1.2992 0.3254 224SOL OW 670 2.573 1.075 0.105 0.0637 0.3125 0.4330 224SOL HW1 671 2.665 1.113 0.103 0.7019 -1.0162 2.2083 224SOL HW2 672 2.563 1.015 0.184 -2.0348 -0.3549 -0.2622 225SOL OW 673 1.664 1.919 1.405 0.2610 -0.1369 0.4788 225SOL HW1 674 1.759 1.891 1.419 0.3471 -1.0309 -1.4879 225SOL HW2 675 1.662 2.000 1.345 -0.2067 0.0364 0.7246 226SOL OW 676 2.252 0.982 0.629 0.3280 0.5444 -0.0833 226SOL HW1 677 2.196 0.967 0.548 0.4585 -2.1983 0.2484 226SOL HW2 678 2.199 0.958 0.711 0.3016 2.9559 0.6971 227SOL OW 679 2.035 2.945 0.890 -0.0987 -0.6194 0.2431 227SOL HW1 680 1.941 2.914 0.883 -0.7110 0.7339 1.7903 227SOL HW2 681 2.076 2.909 0.974 0.8203 -1.2584 -0.4501 228SOL OW 682 1.884 0.876 0.091 0.6687 0.5521 0.2488 228SOL HW1 683 1.962 0.834 0.045 1.3767 2.0404 0.0292 228SOL HW2 684 1.825 0.920 0.024 -0.0524 -0.0486 0.4765 229SOL OW 685 2.252 0.895 2.670 -0.8948 0.2785 -0.0728 229SOL HW1 686 2.210 0.805 2.684 -1.9435 0.8801 0.8744 229SOL HW2 687 2.303 0.921 2.752 -0.7792 0.6437 -0.2562 230SOL OW 688 2.277 1.329 1.646 0.2168 -0.0335 -0.1378 230SOL HW1 689 2.288 1.418 1.601 2.1371 0.0019 0.2866 230SOL HW2 690 2.206 1.277 1.600 -0.5572 1.4907 -0.7534 231SOL OW 691 2.554 2.826 2.555 -0.2930 -0.3414 0.2943 231SOL HW1 692 2.529 2.730 2.564 -0.8723 -0.2336 -0.0849 231SOL HW2 693 2.504 2.880 2.622 1.3217 -0.4967 1.6911 232SOL OW 694 1.983 0.107 1.214 -0.2207 -0.5638 -0.0175 232SOL HW1 695 1.937 0.074 1.296 -1.0003 1.2029 0.2987 232SOL HW2 696 1.921 0.097 1.135 -0.5174 0.2153 0.1050 233SOL OW 697 2.175 2.539 0.952 0.2787 0.0491 0.6805 233SOL HW1 698 2.138 2.599 1.022 -0.4757 1.3679 -0.7868 233SOL HW2 699 2.132 2.559 0.864 0.5209 -2.1789 -0.0191 234SOL OW 700 1.356 2.742 2.525 -0.4651 -0.5624 -0.3506 234SOL HW1 701 1.302 2.823 2.546 0.5707 0.0561 -0.0514 234SOL HW2 702 1.353 2.724 2.426 -1.2382 -0.5646 -0.3341 235SOL OW 703 2.139 2.092 0.449 0.1263 0.3429 0.4256 235SOL HW1 704 2.060 2.056 0.499 1.5950 -2.4306 0.9611 235SOL HW2 705 2.207 2.124 0.515 0.1731 1.1326 0.0064 236SOL OW 706 2.096 0.641 2.821 0.7276 -0.8017 -0.1847 236SOL HW1 707 2.122 0.644 2.724 -0.6207 -2.7100 -0.6591 236SOL HW2 708 2.042 0.559 2.838 1.9790 -1.1698 2.4719 237SOL OW 709 1.276 0.065 2.292 0.0197 -0.6798 0.4281 237SOL HW1 710 1.357 0.014 2.263 0.7429 0.9000 -0.4715 237SOL HW2 711 1.207 0.062 2.220 0.0011 -0.5317 0.4397 238SOL OW 712 1.431 1.153 0.377 -0.3026 0.1272 0.0205 238SOL HW1 713 1.391 1.103 0.454 0.9534 0.9138 1.2444 238SOL HW2 714 1.501 1.097 0.333 0.3700 0.3916 0.7299 239SOL OW 715 1.898 0.144 0.069 0.1721 -0.1180 -0.0475 239SOL HW1 716 1.875 0.059 0.021 0.7331 -0.1195 -0.3274 239SOL HW2 717 1.987 0.176 0.037 0.2744 0.2097 0.5613 240SOL OW 718 1.820 2.346 0.647 -0.1823 0.3743 -0.0996 240SOL HW1 719 1.756 2.284 0.691 1.4772 -1.6070 -0.3282 240SOL HW2 720 1.807 2.343 0.548 0.0014 0.2667 -0.1210 241SOL OW 721 2.635 0.327 1.103 0.2231 0.1673 0.3713 241SOL HW1 722 2.671 0.407 1.151 2.1398 -1.1526 1.2580 241SOL HW2 723 2.657 0.244 1.154 -1.4661 -0.9860 -0.6603 242SOL OW 724 2.543 2.415 0.790 -0.2961 1.0935 0.0754 242SOL HW1 725 2.485 2.389 0.868 0.0963 0.8369 0.2850 242SOL HW2 726 2.513 2.366 0.709 0.5057 -0.1374 0.4904 243SOL OW 727 2.435 0.283 1.400 -0.2793 0.1256 0.1492 243SOL HW1 728 2.420 0.307 1.496 0.3270 1.5511 -0.0801 243SOL HW2 729 2.347 0.283 1.352 -0.3918 1.2762 0.3235 244SOL OW 730 1.738 0.727 2.854 -0.1617 0.5331 -0.0699 244SOL HW1 731 1.672 0.732 2.929 0.9082 2.0283 0.8381 244SOL HW2 732 1.822 0.682 2.886 -0.8947 -2.0022 -1.4046 245SOL OW 733 1.775 0.328 1.476 -0.5940 0.1220 -0.2945 245SOL HW1 734 1.867 0.296 1.497 -0.2897 0.3866 -1.1817 245SOL HW2 735 1.724 0.341 1.561 0.4509 0.7681 0.2560 246SOL OW 736 1.658 2.951 2.899 -0.0977 0.0019 0.5826 246SOL HW1 737 1.734 2.999 2.855 -0.6306 1.6589 1.3993 246SOL HW2 738 1.575 2.962 2.844 -0.3209 0.4225 0.9922 247SOL OW 739 2.016 0.306 2.123 0.3677 0.5430 0.2366 247SOL HW1 740 1.964 0.291 2.207 0.8622 0.3981 0.5289 247SOL HW2 741 2.114 0.298 2.144 0.5350 1.3916 -0.1733 248SOL OW 742 2.201 2.936 0.288 0.1627 -0.2736 -0.3617 248SOL HW1 743 2.163 2.855 0.245 1.8027 -0.7214 -1.0402 248SOL HW2 744 2.257 2.910 0.366 -0.0668 0.2859 -0.0018 249SOL OW 745 1.273 0.394 0.162 0.2935 -0.1965 -0.1493 249SOL HW1 746 1.188 0.407 0.112 -0.9480 -0.5911 1.7293 249SOL HW2 747 1.305 0.300 0.151 0.3379 -0.1310 -0.6066 250SOL OW 748 2.658 0.576 2.068 -0.0548 -0.1242 0.2813 250SOL HW1 749 2.578 0.632 2.049 0.7748 0.4720 -1.6926 250SOL HW2 750 2.737 0.613 2.020 1.8505 0.2787 3.4144 251SOL OW 751 2.200 0.743 0.315 -0.1180 -0.0991 -0.0536 251SOL HW1 752 2.190 0.661 0.371 -0.4841 -0.9832 -1.3432 251SOL HW2 753 2.282 0.733 0.257 -0.6405 0.0573 -0.8322 252SOL OW 754 2.343 0.302 0.780 -0.1417 0.0635 0.2105 252SOL HW1 755 2.434 0.294 0.738 -1.3534 -2.0318 -2.2717 252SOL HW2 756 2.288 0.366 0.727 -0.6955 -0.1132 0.5664 253SOL OW 757 2.508 0.610 1.026 -0.2135 -0.4878 -0.3247 253SOL HW1 758 2.532 0.513 1.029 -0.3000 -0.5597 -1.3855 253SOL HW2 759 2.494 0.644 1.119 0.6424 -1.2769 0.1107 254SOL OW 760 1.749 2.973 2.477 0.1848 -0.0376 -0.1507 254SOL HW1 761 1.822 2.947 2.414 -0.1712 -0.9456 -0.1913 254SOL HW2 762 1.682 2.899 2.484 -1.3373 1.2067 -0.9710 255SOL OW 763 2.501 2.719 1.513 0.2737 0.4847 0.0147 255SOL HW1 764 2.532 2.807 1.477 0.5373 0.5267 0.3318 255SOL HW2 765 2.498 2.723 1.613 0.3247 0.1236 0.0337 256SOL OW 766 2.378 0.354 2.675 0.1807 0.1050 0.0560 256SOL HW1 767 2.413 0.396 2.758 0.0251 -0.4751 0.4212 256SOL HW2 768 2.387 0.418 2.599 1.0906 0.3407 0.3475 257SOL OW 769 2.420 2.453 1.831 0.0270 0.6008 0.2571 257SOL HW1 770 2.424 2.388 1.755 0.7803 0.1223 0.6946 257SOL HW2 771 2.430 2.546 1.795 -2.5584 0.6516 -0.5523 258SOL OW 772 2.124 0.313 0.051 0.1877 0.1253 0.1226 258SOL HW1 773 2.109 0.392 0.110 3.0579 0.5819 0.3881 258SOL HW2 774 2.119 0.341 2.971 1.3083 0.7158 0.2159 259SOL OW 775 2.194 0.536 2.072 0.0916 -0.6117 -0.9691 259SOL HW1 776 2.262 0.605 2.046 0.2999 -0.4843 -0.1319 259SOL HW2 777 2.103 0.576 2.067 0.2744 0.0760 0.4926 260SOL OW 778 1.552 0.669 1.146 0.0272 0.4188 0.1556 260SOL HW1 779 1.535 0.728 1.067 1.1870 1.5602 0.7169 260SOL HW2 780 1.558 0.726 1.229 2.2587 -0.3245 0.5676 261SOL OW 781 1.483 1.390 1.515 -0.4513 -0.0963 0.1477 261SOL HW1 782 1.454 1.485 1.513 -0.5051 -0.0953 0.9250 261SOL HW2 783 1.492 1.356 1.421 1.6065 1.2673 -0.2024 262SOL OW 784 1.989 2.671 2.470 0.0554 -0.7703 -0.3462 262SOL HW1 785 1.906 2.716 2.505 1.1913 0.2188 1.2685 262SOL HW2 786 1.985 2.573 2.491 0.1154 -0.4147 1.5194 263SOL OW 787 1.908 2.798 2.098 -0.0393 -0.7989 -0.3833 263SOL HW1 788 1.819 2.766 2.130 -1.0007 -1.5376 -3.4556 263SOL HW2 789 1.979 2.734 2.129 -0.4195 -0.0193 2.3910 264SOL OW 790 1.627 0.293 2.988 -0.3844 -0.0598 0.0828 264SOL HW1 791 1.598 0.240 2.907 -2.5457 0.2447 0.5881 264SOL HW2 792 1.624 0.234 0.053 -0.5212 0.2279 0.2893 265SOL OW 793 2.452 0.168 2.070 -0.6302 -0.1760 -0.5064 265SOL HW1 794 2.387 0.169 1.994 -2.4015 -0.2993 0.9175 265SOL HW2 795 2.421 0.233 2.140 0.3350 -0.8601 0.5829 266SOL OW 796 2.048 0.802 2.404 0.1150 -0.3379 -0.2619 266SOL HW1 797 1.961 0.754 2.406 0.1903 -0.5055 2.1453 266SOL HW2 798 2.038 0.887 2.351 -1.5549 -0.2709 0.0993 267SOL OW 799 1.565 0.505 0.808 -0.1824 0.1353 -0.2775 267SOL HW1 800 1.579 0.460 0.719 4.1468 -0.6145 0.5955 267SOL HW2 801 1.652 0.535 0.845 -1.6307 -0.5119 4.2637 268SOL OW 802 1.583 2.987 1.944 0.0176 0.0003 -0.4266 268SOL HW1 803 1.641 3.015 1.867 -0.3972 -0.1293 -0.7880 268SOL HW2 804 1.605 0.027 2.024 -0.2120 0.7814 -0.9015 269SOL OW 805 1.544 0.050 1.354 0.3746 0.1160 0.4920 269SOL HW1 806 1.501 0.068 1.443 -2.0460 0.8107 -0.7205 269SOL HW2 807 1.567 0.137 1.311 -0.0430 -0.1386 -0.2605 270SOL OW 808 2.198 0.777 1.898 0.7485 0.1399 0.2690 270SOL HW1 809 2.199 0.862 1.845 0.3761 0.1200 0.2235 270SOL HW2 810 2.107 0.735 1.891 0.5706 0.3329 1.2361 271SOL OW 811 1.740 0.853 0.676 -0.2802 0.5368 0.3220 271SOL HW1 812 1.729 0.776 0.740 -0.4017 1.5980 1.6159 271SOL HW2 813 1.680 0.839 0.597 0.0003 -0.8903 0.3290 272SOL OW 814 2.482 2.455 1.478 -0.0530 0.6078 -0.1770 272SOL HW1 815 2.494 2.440 1.380 1.2633 0.3060 0.0081 272SOL HW2 816 2.511 2.548 1.501 0.4126 0.4156 0.0340 273SOL OW 817 1.696 0.083 2.162 -0.2424 0.3181 -0.0874 273SOL HW1 818 1.673 0.166 2.212 -0.7095 -0.4687 1.0533 273SOL HW2 819 1.763 0.030 2.214 -2.1287 -1.4344 0.7165 274SOL OW 820 1.680 0.901 2.444 0.1673 -0.3265 -0.1175 274SOL HW1 821 1.603 0.919 2.383 0.2793 0.3189 -0.0708 274SOL HW2 822 1.717 0.810 2.425 1.9756 0.8880 -2.9801 275SOL OW 823 2.161 0.628 2.575 0.5102 -0.0834 0.1592 275SOL HW1 824 2.126 0.695 2.510 1.7706 1.0684 0.6388 275SOL HW2 825 2.219 0.562 2.527 0.4228 0.0065 -0.0719 276SOL OW 826 1.628 0.392 0.573 0.3076 -0.1377 0.1309 276SOL HW1 827 1.709 0.441 0.543 0.3686 1.4534 2.5499 276SOL HW2 828 1.558 0.394 0.502 0.2928 3.6462 0.0855 277SOL OW 829 1.811 1.117 2.261 -0.2488 -0.4227 -0.2096 277SOL HW1 830 1.775 1.081 2.348 -1.2265 0.5813 -0.1801 277SOL HW2 831 1.909 1.134 2.271 -0.5025 0.4896 0.9876 278SOL OW 832 2.062 0.241 1.591 -0.1937 0.5891 0.0358 278SOL HW1 833 2.031 0.210 1.681 0.5002 -1.4789 -0.3706 278SOL HW2 834 2.118 0.169 1.549 -0.4414 1.5268 -2.0199 279SOL OW 835 2.603 0.439 0.389 0.1405 0.1780 0.3374 279SOL HW1 836 2.587 0.364 0.325 2.3459 -0.6748 0.6810 279SOL HW2 837 2.612 0.525 0.339 -3.8964 0.6189 0.0415 280SOL OW 838 2.712 0.243 1.452 -0.0143 -0.0314 0.0752 280SOL HW1 839 2.621 0.214 1.423 0.1943 -1.1875 0.5138 280SOL HW2 840 2.751 0.173 1.513 0.4948 1.2162 1.2322 281SOL OW 841 2.372 0.071 1.649 0.5521 -0.3876 -0.5971 281SOL HW1 842 2.353 0.169 1.648 -1.1179 -0.6815 -0.6651 281SOL HW2 843 2.286 0.020 1.641 0.5551 -1.9749 5.1385 282SOL OW 844 2.016 2.898 1.852 -0.3548 -0.1118 0.6953 282SOL HW1 845 2.022 2.998 1.861 0.9445 -0.2861 2.5575 282SOL HW2 846 2.004 2.858 1.943 -0.5713 -1.6756 0.0025 283SOL OW 847 1.866 0.561 0.525 -0.2225 -0.1545 -0.1620 283SOL HW1 848 1.847 0.627 0.451 -0.9252 -0.5710 -0.3615 283SOL HW2 849 1.959 0.525 0.514 -0.1100 0.2279 -0.4997 284SOL OW 850 2.514 2.956 1.353 -0.2848 0.0288 0.5900 284SOL HW1 851 2.562 2.947 1.265 -0.5428 -0.7084 0.5208 284SOL HW2 852 2.474 0.032 1.359 0.0977 0.2328 0.1236 285SOL OW 853 1.743 1.278 0.814 -0.5613 -0.3022 -0.4555 285SOL HW1 854 1.840 1.256 0.819 -0.1659 1.4513 0.3614 285SOL HW2 855 1.731 1.363 0.762 -1.1386 2.0021 3.0757 286SOL OW 856 1.679 0.246 1.221 0.3226 -0.2889 0.1690 286SOL HW1 857 1.717 0.311 1.288 1.7895 -0.5348 -0.3763 286SOL HW2 858 1.605 0.289 1.170 1.4946 1.1045 -0.4180 287SOL OW 859 2.308 0.148 0.170 0.0114 0.0067 0.0144 287SOL HW1 860 2.272 0.068 0.218 -0.1492 -0.3023 -0.6232 287SOL HW2 861 2.233 0.209 0.147 0.2759 1.1302 1.8897 288SOL OW 862 1.945 2.143 2.328 0.4469 0.1372 0.3579 288SOL HW1 863 1.935 2.145 2.229 0.5912 1.1248 0.3560 288SOL HW2 864 1.872 2.088 2.368 -0.5977 1.0964 -0.1805 289SOL OW 865 1.565 2.231 2.281 0.1431 0.4047 -0.2048 289SOL HW1 866 1.605 2.319 2.254 1.5209 -0.2238 -0.2895 289SOL HW2 867 1.520 2.189 2.202 -1.3716 1.4311 0.0533 290SOL OW 868 1.651 0.372 2.233 0.0298 0.4714 0.4461 290SOL HW1 869 1.656 0.446 2.165 -0.6621 -0.4318 -0.6268 290SOL HW2 870 1.743 0.335 2.248 0.1255 0.2838 -0.4826 291SOL OW 871 2.607 2.945 1.938 0.2172 -0.2065 -0.4034 291SOL HW1 872 2.677 2.914 2.002 -1.0767 -1.5883 0.4403 291SOL HW2 873 2.553 0.002 1.981 0.5888 0.2629 -0.7211 292SOL OW 874 1.753 0.999 2.032 0.4284 -0.7547 -0.4726 292SOL HW1 875 1.758 1.058 2.112 -2.0054 0.4919 -1.1510 292SOL HW2 876 1.683 0.929 2.047 -1.2886 0.5259 -2.0513 293SOL OW 877 1.949 0.781 0.983 0.5702 -0.3359 -0.2598 293SOL HW1 878 2.029 0.836 1.004 -0.9681 1.8220 0.3952 293SOL HW2 879 1.916 0.736 1.066 -0.2358 0.7428 0.0306 294SOL OW 880 2.513 0.264 0.555 -0.5094 -0.1172 -0.1683 294SOL HW1 881 2.549 0.315 0.477 -0.4989 -2.7506 -2.0034 294SOL HW2 882 2.589 0.220 0.603 -0.6683 0.1961 0.3798 295SOL OW 883 2.470 0.624 1.305 0.0982 0.0224 -0.5106 295SOL HW1 884 2.556 0.573 1.302 -0.7552 -1.5490 0.4616 295SOL HW2 885 2.446 0.643 1.400 -0.0188 1.5690 -0.8266 296SOL OW 886 2.078 2.972 2.851 0.0280 -0.3250 -0.0614 296SOL HW1 887 2.152 2.913 2.882 -0.5015 -0.3042 1.3104 296SOL HW2 888 2.054 2.950 2.757 1.4383 -0.6576 -0.3604 297SOL OW 889 1.952 1.135 2.812 0.2494 -0.6514 0.3186 297SOL HW1 890 1.900 1.063 2.765 -1.1643 0.0591 0.7568 297SOL HW2 891 1.891 1.187 2.872 1.6398 -0.3259 1.5097 298SOL OW 892 1.725 2.724 0.852 -0.6579 0.4140 0.1277 298SOL HW1 893 1.770 2.757 0.934 1.6600 -0.1388 -0.8398 298SOL HW2 894 1.683 2.636 0.870 0.6896 -0.1774 0.5063 299SOL OW 895 2.213 2.525 1.442 -0.3237 -0.0655 0.2962 299SOL HW1 896 2.215 2.622 1.417 -0.3947 0.4377 2.1039 299SOL HW2 897 2.303 2.484 1.426 -0.4228 0.1739 -0.9118 300SOL OW 898 2.268 2.300 0.229 0.0024 0.6178 0.3919 300SOL HW1 899 2.367 2.302 0.220 0.0582 -0.9804 0.2484 300SOL HW2 900 2.239 2.208 0.256 -1.5222 0.7233 -0.7269 301SOL OW 901 2.447 2.974 3.009 0.3652 0.6467 0.3530 301SOL HW1 902 2.398 0.022 0.054 0.0376 -0.6686 1.5270 301SOL HW2 903 2.514 2.923 0.048 1.9701 1.3057 -0.9317 302SOL OW 904 1.789 1.251 0.042 -0.3259 -0.5966 0.1869 302SOL HW1 905 1.746 1.161 0.048 -1.0985 -0.2790 -0.3603 302SOL HW2 906 1.829 1.275 0.130 -0.1401 -1.4580 0.3472 303SOL OW 907 2.621 1.023 0.906 0.1663 0.2226 0.1312 303SOL HW1 908 2.631 0.930 0.870 1.3158 0.2984 0.2015 303SOL HW2 909 2.628 1.089 0.832 -0.7888 0.2618 0.0622 304SOL OW 910 2.027 2.395 0.002 -0.7289 -0.5950 -0.3069 304SOL HW1 911 1.993 2.483 0.034 -0.8830 0.0908 -2.2029 304SOL HW2 912 2.101 2.364 0.061 -0.6208 0.8386 0.3520 305SOL OW 913 2.567 2.780 0.190 0.3246 0.6434 -0.0683 305SOL HW1 914 2.505 2.792 0.267 -1.2330 1.2515 -1.3592 305SOL HW2 915 2.592 2.684 0.182 -4.3418 -0.6874 -2.2556 306SOL OW 916 1.924 2.596 1.513 0.2842 -0.1173 -0.1345 306SOL HW1 917 1.881 2.577 1.601 -1.4909 -1.0063 -1.1329 306SOL HW2 918 2.012 2.549 1.507 0.9810 0.8559 1.5453 307SOL OW 919 2.341 0.361 2.219 -0.2898 0.3245 0.1280 307SOL HW1 920 2.360 0.396 2.311 -0.9660 -0.1334 0.4498 307SOL HW2 921 2.293 0.431 2.166 -1.9239 -0.1888 0.8723 308SOL OW 922 1.271 2.517 2.690 0.1724 0.4291 -0.9333 308SOL HW1 923 1.324 2.432 2.693 -1.6227 -0.7586 -1.4660 308SOL HW2 924 1.291 2.565 2.604 0.6918 0.2102 -0.9407 309SOL OW 925 2.693 0.886 1.364 -0.2352 0.6274 0.0086 309SOL HW1 926 2.721 0.958 1.300 0.3133 -1.9046 -2.8317 309SOL HW2 927 2.594 0.870 1.355 -0.0331 -0.2301 -0.8110 310SOL OW 928 2.211 1.271 0.970 0.2352 0.0687 0.2449 310SOL HW1 929 2.189 1.257 1.067 0.3489 0.7250 0.3666 310SOL HW2 930 2.310 1.261 0.957 0.4037 1.3972 0.4487 311SOL OW 931 2.244 1.399 2.166 0.0507 0.0552 -0.2220 311SOL HW1 932 2.244 1.443 2.076 -2.4050 -2.4429 -1.5844 311SOL HW2 933 2.172 1.439 2.223 0.9027 0.8999 0.2986 312SOL OW 934 1.519 2.354 1.631 -0.3251 0.3613 0.2894 312SOL HW1 935 1.491 2.267 1.671 1.2856 0.1653 1.0617 312SOL HW2 936 1.473 2.367 1.543 1.7053 -2.7741 -1.4364 313SOL OW 937 2.307 2.898 1.893 -0.6514 0.3616 -0.1397 313SOL HW1 938 2.217 2.882 1.852 -0.2254 0.3471 -1.0735 313SOL HW2 939 2.358 2.964 1.838 -1.1841 2.6609 1.9542 314SOL OW 940 2.411 1.977 0.681 -0.0299 0.2625 0.0125 314SOL HW1 941 2.378 1.906 0.618 0.0994 1.1400 -1.0757 314SOL HW2 942 2.345 1.991 0.754 1.8512 -4.1512 2.9878 315SOL OW 943 1.611 1.224 1.285 -0.2016 -0.0243 -0.2728 315SOL HW1 944 1.677 1.186 1.220 0.4249 0.6317 -0.0202 315SOL HW2 945 1.618 1.175 1.372 -0.2839 -0.1746 -0.3496 316SOL OW 946 1.940 1.307 1.667 0.2709 0.0601 0.2568 316SOL HW1 947 1.983 1.327 1.579 0.0833 1.3669 0.4442 316SOL HW2 948 1.908 1.212 1.668 0.1959 0.0568 -1.1134 317SOL OW 949 2.158 2.957 1.541 0.0908 -0.3862 -0.5097 317SOL HW1 950 2.192 2.921 1.454 0.1338 -2.3431 0.2751 317SOL HW2 951 2.076 2.907 1.567 0.5681 -0.4152 0.9976 318SOL OW 952 2.156 1.645 2.596 -0.2433 -0.1184 0.0552 318SOL HW1 953 2.071 1.633 2.648 0.0118 0.5643 0.6517 318SOL HW2 954 2.193 1.556 2.571 -0.7219 -0.4435 0.4794 319SOL OW 955 2.531 1.645 2.403 0.1818 -0.3975 0.5973 319SOL HW1 956 2.627 1.641 2.374 0.0991 0.0775 0.2386 319SOL HW2 957 2.490 1.554 2.393 0.3183 -0.3781 -0.2358 320SOL OW 958 2.484 0.550 1.791 -0.2194 0.3526 -0.3875 320SOL HW1 959 2.569 0.557 1.738 0.5793 -0.7787 0.6950 320SOL HW2 960 2.486 0.616 1.866 -0.4878 0.6031 -0.5973 321SOL OW 961 2.438 1.211 1.919 -0.3850 0.3047 0.0505 321SOL HW1 962 2.474 1.271 1.990 0.3844 0.8855 -0.8078 321SOL HW2 963 2.390 1.265 1.850 -1.5368 -0.3030 0.3574 322SOL OW 964 2.023 0.142 1.856 -0.4554 -0.4156 -0.4618 322SOL HW1 965 1.979 0.181 1.936 0.0578 -1.0058 0.1232 322SOL HW2 966 2.118 0.175 1.851 -0.1449 -1.2340 -0.1923 323SOL OW 967 2.052 1.205 0.759 -0.5312 0.1518 0.3887 323SOL HW1 968 2.049 1.105 0.767 0.0530 -0.0803 -1.6344 323SOL HW2 969 2.119 1.242 0.823 -0.7419 -0.7526 1.1487 324SOL OW 970 2.554 1.530 0.724 0.4801 0.5111 0.1256 324SOL HW1 971 2.462 1.492 0.729 0.7570 -0.0427 1.2368 324SOL HW2 972 2.622 1.456 0.728 0.9920 0.9874 0.4773 325SOL OW 973 1.769 2.608 2.271 -0.3301 0.3355 0.1666 325SOL HW1 974 1.693 2.567 2.222 0.4342 -1.2037 0.2343 325SOL HW2 975 1.734 2.662 2.348 -1.2982 -1.7617 1.2523 326SOL OW 976 2.854 0.672 1.475 -0.2242 0.3449 -0.2610 326SOL HW1 977 2.816 0.756 1.437 0.4419 0.6103 -0.3536 326SOL HW2 978 2.953 0.682 1.486 -0.5378 0.8375 2.9377 327SOL OW 979 1.766 2.350 1.041 0.5438 0.7261 0.2282 327SOL HW1 980 1.829 2.414 1.085 0.6278 1.5569 -1.0354 327SOL HW2 981 1.672 2.385 1.048 0.5159 0.6880 0.0428 328SOL OW 982 1.390 0.020 2.792 -0.5346 -0.4574 -0.3187 328SOL HW1 983 1.338 3.006 2.711 1.6658 -1.4337 -1.4689 328SOL HW2 984 1.436 0.106 2.772 -2.2105 0.8260 0.9746 329SOL OW 985 1.754 0.553 2.631 -0.0777 -0.0421 -0.4998 329SOL HW1 986 1.752 0.618 2.707 -1.5784 -2.2876 1.5285 329SOL HW2 987 1.664 0.550 2.588 0.1396 -0.3794 -0.9323 330SOL OW 988 1.988 2.136 1.040 -0.0691 -0.6995 0.0578 330SOL HW1 989 2.015 2.166 1.132 0.0969 -0.3819 -0.0904 330SOL HW2 990 1.927 2.204 1.000 0.3737 -0.5114 -0.3136 331SOL OW 991 1.943 1.651 1.896 0.4862 -0.0911 0.3802 331SOL HW1 992 1.863 1.597 1.872 -0.1295 1.1343 -0.4696 331SOL HW2 993 1.946 1.733 1.839 0.3509 1.7406 2.8199 332SOL OW 994 2.792 0.889 1.823 -0.7768 -0.0779 -0.6409 332SOL HW1 995 2.770 0.960 1.890 1.0434 0.1384 -0.2377 332SOL HW2 996 2.828 0.808 1.870 1.0225 0.2673 -1.3677 333SOL OW 997 2.733 3.002 0.175 0.4935 -0.3759 0.7716 333SOL HW1 998 2.799 2.976 0.104 -0.2979 -0.3213 0.0083 333SOL HW2 999 2.676 2.923 0.197 -0.0486 -0.0615 0.4893 334SOL OW 1000 2.881 0.405 1.845 0.3703 0.6213 0.0147 334SOL HW1 1001 2.957 0.341 1.837 0.7907 1.3343 -2.4525 334SOL HW2 1002 2.806 0.361 1.895 3.0072 0.6451 4.5657 335SOL OW 1003 2.173 1.040 0.123 0.1556 -0.1068 -0.0591 335SOL HW1 1004 2.112 1.015 0.197 -0.6293 1.2704 -0.2016 335SOL HW2 1005 2.166 0.973 0.049 -0.5502 -0.4276 0.2956 336SOL OW 1006 2.704 0.313 2.056 -0.0126 -0.5319 -0.4956 336SOL HW1 1007 2.619 0.261 2.046 0.1456 -1.1061 0.9044 336SOL HW2 1008 2.682 0.409 2.076 -0.3125 -0.3836 -1.4960 337SOL OW 1009 1.698 1.502 0.632 -0.1500 -0.4410 0.4053 337SOL HW1 1010 1.643 1.577 0.667 -0.7013 -0.2032 -0.9103 337SOL HW2 1011 1.650 1.458 0.556 0.3011 -1.9346 0.9488 338SOL OW 1012 2.570 0.974 2.023 -0.3627 -0.1356 -0.0394 338SOL HW1 1013 2.595 1.009 2.113 1.0238 0.4697 -0.6353 338SOL HW2 1014 2.535 1.049 1.967 2.0615 0.2822 -1.1264 339SOL OW 1015 2.312 1.829 1.920 0.1083 -0.4518 0.3623 339SOL HW1 1016 2.403 1.869 1.933 -0.1323 -0.1529 1.2079 339SOL HW2 1017 2.257 1.889 1.861 -0.0868 0.2259 1.2186 340SOL OW 1018 1.726 2.298 1.430 -0.0855 0.3734 -0.3554 340SOL HW1 1019 1.749 2.381 1.378 -1.8051 -0.5636 -2.7512 340SOL HW2 1020 1.661 2.322 1.502 0.4712 1.3175 -0.1436 341SOL OW 1021 2.422 1.996 1.064 -0.4598 0.4006 0.2269 341SOL HW1 1022 2.465 1.906 1.053 -1.3910 0.1035 -1.4897 341SOL HW2 1023 2.482 2.056 1.116 0.6169 -0.9178 0.5703 342SOL OW 1024 2.344 2.627 2.269 0.1539 0.1343 -0.9240 342SOL HW1 1025 2.389 2.633 2.357 -0.6092 0.8548 -0.5714 342SOL HW2 1026 2.334 2.718 2.229 0.5986 -0.1896 -1.8206 343SOL OW 1027 1.472 3.003 1.662 -0.1197 0.1020 0.6946 343SOL HW1 1028 1.502 2.921 1.613 0.1529 0.6194 -0.0311 343SOL HW2 1029 1.485 2.990 1.760 1.8528 0.0260 0.4702 344SOL OW 1030 1.937 1.832 1.452 0.0281 -0.1487 -0.5556 344SOL HW1 1031 1.950 1.735 1.435 0.3021 -0.4158 0.9891 344SOL HW2 1032 1.950 1.883 1.367 -0.6016 -1.4845 -1.4920 345SOL OW 1033 1.584 1.956 0.961 -0.1566 1.1328 0.6031 345SOL HW1 1034 1.625 1.928 0.874 0.1607 1.6227 0.5904 345SOL HW2 1035 1.614 1.894 1.033 -0.9821 0.2918 0.2549 346SOL OW 1036 2.622 2.668 0.776 -0.0415 -0.1777 -0.7374 346SOL HW1 1037 2.582 2.576 0.781 1.0750 -0.6384 0.2865 346SOL HW2 1038 2.706 2.671 0.830 -0.1831 1.5264 -0.5443 347SOL OW 1039 1.405 2.155 1.076 -0.0105 -0.1653 0.1992 347SOL HW1 1040 1.433 2.099 0.998 -0.1834 0.8990 -0.6487 347SOL HW2 1041 1.400 2.098 1.158 2.1592 -0.9192 -0.1238 348SOL OW 1042 1.548 0.859 2.135 0.8114 0.7722 0.0271 348SOL HW1 1043 1.527 0.930 2.201 1.3439 0.7531 0.2222 348SOL HW2 1044 1.465 0.833 2.085 -0.1743 -0.9385 2.3791 349SOL OW 1045 2.036 2.479 0.670 0.2922 0.4663 0.2734 349SOL HW1 1046 2.060 2.481 0.573 -1.3112 3.3065 -0.1592 349SOL HW2 1047 1.950 2.429 0.682 2.9838 -4.6445 1.1024 350SOL OW 1048 2.708 0.493 1.325 -0.2807 -0.5772 -0.0882 350SOL HW1 1049 2.703 0.422 1.395 1.6896 -0.8671 -0.1768 350SOL HW2 1050 2.765 0.568 1.357 -1.1592 0.3249 -0.5613 351SOL OW 1051 2.347 1.924 1.318 0.2695 0.6399 0.1268 351SOL HW1 1052 2.295 1.981 1.381 -0.6372 0.5734 -0.5497 351SOL HW2 1053 2.360 1.973 1.232 -0.8327 -0.3096 -0.5930 352SOL OW 1054 1.712 0.288 0.273 0.1564 -0.3527 0.3958 352SOL HW1 1055 1.662 0.222 0.328 1.6043 -0.9751 1.0313 352SOL HW2 1056 1.787 0.243 0.225 0.7557 0.6891 0.3014 353SOL OW 1057 1.678 2.092 1.200 0.0962 0.0913 -0.1811 353SOL HW1 1058 1.728 2.177 1.186 0.0028 0.3198 0.8205 353SOL HW2 1059 1.627 2.069 1.117 -1.2751 1.9580 0.0771 354SOL OW 1060 1.780 0.190 0.775 -0.3058 -0.7624 0.1103 354SOL HW1 1061 1.840 0.120 0.734 0.2930 -0.0644 -0.2295 354SOL HW2 1062 1.717 0.224 0.705 -0.4629 -0.8141 0.2257 355SOL OW 1063 2.443 1.855 0.034 -0.1261 0.2296 -0.5368 355SOL HW1 1064 2.400 1.813 2.969 3.2709 -1.4498 -1.6727 355SOL HW2 1065 2.483 1.943 0.008 -1.3971 1.0147 0.0901 356SOL OW 1066 1.926 1.915 2.645 0.0557 -1.0440 0.0840 356SOL HW1 1067 1.954 1.820 2.627 -0.6575 -1.4588 1.0869 356SOL HW2 1068 1.884 1.921 2.735 1.3693 0.5113 0.6396 357SOL OW 1069 2.523 2.167 2.925 -0.1168 -0.7465 0.3967 357SOL HW1 1070 2.447 2.220 2.887 1.5376 1.8983 0.5489 357SOL HW2 1071 2.559 2.106 2.855 -0.8008 -0.2112 -0.4431 358SOL OW 1072 2.353 1.582 0.142 0.1572 -0.6909 -0.2531 358SOL HW1 1073 2.386 1.491 0.119 -0.3352 -0.5174 -1.8098 358SOL HW2 1074 2.395 1.649 0.081 -1.4050 -0.2109 -0.8525 359SOL OW 1075 2.391 2.937 2.753 -0.3365 0.1275 0.1700 359SOL HW1 1076 2.328 3.000 2.706 -0.4762 0.1040 0.3257 359SOL HW2 1077 2.407 2.969 2.846 0.6698 0.6822 -0.1838 360SOL OW 1078 1.511 0.382 1.056 0.0600 1.0861 0.6546 360SOL HW1 1079 1.526 0.391 0.958 0.1840 -0.0957 0.5487 360SOL HW2 1080 1.483 0.470 1.094 -2.1521 1.0731 -0.7976 361SOL OW 1081 2.766 1.072 1.146 -0.0830 0.0492 -0.0250 361SOL HW1 1082 2.708 1.053 1.067 -0.6693 0.5982 0.2668 361SOL HW2 1083 2.813 1.159 1.132 -0.9168 0.6188 0.6370 362SOL OW 1084 2.198 1.570 1.954 -0.2708 0.2825 -0.4932 362SOL HW1 1085 2.267 1.641 1.942 0.2086 -0.0999 -0.0817 362SOL HW2 1086 2.108 1.606 1.931 -0.4086 1.7867 2.0117 363SOL OW 1087 2.295 1.878 2.368 -0.0082 -0.3444 0.2789 363SOL HW1 1088 2.353 1.801 2.394 0.4149 -0.6621 -1.4811 363SOL HW2 1089 2.259 1.863 2.276 -1.0469 0.9264 0.4459 364SOL OW 1090 2.008 1.755 2.350 0.0620 -0.6582 -0.3760 364SOL HW1 1091 2.024 1.814 2.271 1.0757 -1.0973 -0.5230 364SOL HW2 1092 2.073 1.777 2.422 -1.1795 0.0722 0.5561 365SOL OW 1093 1.934 2.027 2.059 -0.1480 0.0003 0.1010 365SOL HW1 1094 1.969 2.064 1.973 -0.9587 0.0575 -0.2145 365SOL HW2 1095 1.836 2.006 2.049 -0.3112 0.2426 1.0836 366SOL OW 1096 1.852 0.501 2.968 0.3746 1.1375 0.4226 366SOL HW1 1097 1.784 0.429 2.950 -1.4571 2.9056 -0.0581 366SOL HW2 1098 1.872 0.503 0.050 -1.8216 1.8243 0.9269 367SOL OW 1099 2.502 2.992 1.036 0.0181 0.2101 -0.1551 367SOL HW1 1100 2.547 2.952 0.956 1.4388 -0.0616 0.7340 367SOL HW2 1101 2.448 0.056 1.007 -0.1404 -0.3500 -1.4748 368SOL OW 1102 2.647 0.583 0.608 -0.1285 0.4095 -0.4646 368SOL HW1 1103 2.665 0.509 0.673 1.3040 0.9544 -0.2137 368SOL HW2 1104 2.621 0.544 0.520 0.9098 -0.4135 -0.4231 369SOL OW 1105 1.796 2.849 1.076 0.1553 0.6273 0.4510 369SOL HW1 1106 1.777 2.944 1.050 -0.3081 0.3586 -0.2425 369SOL HW2 1107 1.718 2.812 1.125 -0.4146 0.0849 -0.8034 370SOL OW 1108 2.086 2.482 0.387 -0.0319 -0.5802 0.4839 370SOL HW1 1109 2.112 2.567 0.343 -0.5611 -0.5407 0.2404 370SOL HW2 1110 2.152 2.410 0.363 -0.5050 -0.6447 -0.6578 371SOL OW 1111 1.443 0.751 0.737 -0.9240 -0.0719 0.4473 371SOL HW1 1112 1.466 0.657 0.761 -0.4683 -0.2946 -0.8084 371SOL HW2 1113 1.461 0.811 0.815 0.6775 -0.7332 0.6130 372SOL OW 1114 1.834 2.533 1.269 -0.5729 -0.5791 -0.2941 372SOL HW1 1115 1.899 2.568 1.203 -0.6649 -0.5134 -0.3504 372SOL HW2 1116 1.856 2.568 1.360 -0.9564 0.0185 -0.4298 373SOL OW 1117 2.049 1.033 1.244 0.0890 0.0550 0.0937 373SOL HW1 1118 2.125 1.030 1.178 0.1471 0.7144 0.1227 373SOL HW2 1119 2.044 0.946 1.293 1.7624 0.4759 1.1150 374SOL OW 1120 1.820 0.098 2.698 0.2503 0.1733 0.3258 374SOL HW1 1121 1.794 0.052 2.613 -1.5036 0.3073 0.7558 374SOL HW2 1122 1.876 0.178 2.677 0.4253 -0.1906 -0.6535 375SOL OW 1123 2.343 0.548 2.902 -0.2337 0.0158 -0.0187 375SOL HW1 1124 2.269 0.591 2.851 0.8041 0.3286 -1.3350 375SOL HW2 1125 2.362 0.600 2.985 -1.6870 -0.2624 0.5182 376SOL OW 1126 1.880 1.348 1.083 0.5890 -0.1688 0.4580 376SOL HW1 1127 1.955 1.352 1.149 1.8678 -0.3213 -0.9297 376SOL HW2 1128 1.845 1.254 1.079 -0.9485 0.2639 2.4197 377SOL OW 1129 2.498 2.071 0.445 -0.2758 -0.3471 -0.2047 377SOL HW1 1130 2.501 1.982 0.398 -0.4409 -0.2910 -0.3218 377SOL HW2 1131 2.453 2.060 0.533 -3.0165 0.1477 -1.4185 378SOL OW 1132 1.530 2.726 1.632 -0.6283 0.7773 -0.1638 378SOL HW1 1133 1.599 2.671 1.679 -1.9034 -0.0228 0.8428 378SOL HW2 1134 1.452 2.669 1.608 -1.9850 2.0889 0.8934 379SOL OW 1135 2.576 0.220 0.247 0.2620 0.5297 -0.2967 379SOL HW1 1136 2.485 0.207 0.208 -0.6966 1.7371 1.4288 379SOL HW2 1137 2.637 0.150 0.210 -1.4468 -0.5836 -1.1764 380SOL OW 1138 2.376 2.264 1.630 -0.3993 0.5071 0.0507 380SOL HW1 1139 2.299 2.220 1.583 -0.0934 0.2636 -0.2238 380SOL HW2 1140 2.422 2.327 1.568 1.7319 -1.8672 -0.9287 381SOL OW 1141 2.354 2.345 1.001 -0.1854 -0.3261 0.3854 381SOL HW1 1142 2.275 2.403 0.982 0.1105 -0.0333 0.0431 381SOL HW2 1143 2.332 2.250 0.978 -0.4022 -0.2302 0.1907 382SOL OW 1144 1.904 0.342 2.602 -0.0574 0.3970 0.4203 382SOL HW1 1145 1.990 0.324 2.650 0.3728 -1.5651 -0.9393 382SOL HW2 1146 1.856 0.417 2.646 1.5873 0.4825 2.1997 383SOL OW 1147 1.952 0.650 1.816 -0.9977 0.2605 -0.2943 383SOL HW1 1148 1.922 0.662 1.911 0.0986 0.1810 0.0807 383SOL HW2 1149 1.882 0.686 1.754 -2.5854 -1.3171 0.4625 384SOL OW 1150 2.863 0.664 1.931 -0.4211 -0.2496 -0.5627 384SOL HW1 1151 2.874 0.589 1.866 1.2553 -0.5757 0.0525 384SOL HW2 1152 2.950 0.682 1.976 -0.9287 1.6975 -0.2699 385SOL OW 1153 2.088 0.804 1.412 -0.1533 0.2752 -0.7246 385SOL HW1 1154 2.178 0.766 1.390 -0.4211 -1.2555 0.6867 385SOL HW2 1155 2.029 0.732 1.447 -0.6489 1.9633 2.2472 386SOL OW 1156 2.343 2.879 2.163 -0.1176 0.1850 -0.0883 386SOL HW1 1157 2.327 2.900 2.067 -0.7914 -0.5249 -0.1506 386SOL HW2 1158 2.435 2.908 2.190 1.0791 -1.8407 -1.6386 387SOL OW 1159 1.896 1.655 2.720 -0.2176 0.3117 -0.3856 387SOL HW1 1160 1.901 1.602 2.805 2.0186 -2.6328 -2.1916 387SOL HW2 1161 1.815 1.628 2.669 -1.1465 1.5242 0.3959 388SOL OW 1162 2.145 1.155 2.625 -0.4864 -0.0625 -0.6559 388SOL HW1 1163 2.074 1.169 2.693 -0.7478 1.1316 -1.1447 388SOL HW2 1164 2.175 1.060 2.627 -0.7015 -0.1159 0.8953 389SOL OW 1165 2.194 3.001 2.379 0.1204 0.2059 -0.1308 389SOL HW1 1166 2.254 0.054 2.422 -0.7059 0.9214 -0.0711 389SOL HW2 1167 2.242 2.957 2.303 1.0629 0.0341 0.5423 390SOL OW 1168 1.711 2.749 0.588 0.0920 -0.2917 0.5766 390SOL HW1 1169 1.688 2.750 0.685 -0.0295 -0.5782 0.5501 390SOL HW2 1170 1.809 2.763 0.577 0.1625 -0.6351 0.7556 391SOL OW 1171 2.724 0.189 2.311 0.4755 -0.4741 0.2625 391SOL HW1 1172 2.720 0.234 2.222 2.1092 0.2763 0.5295 391SOL HW2 1173 2.707 0.091 2.299 -0.9934 -0.1485 -0.6129 392SOL OW 1174 2.459 2.325 0.552 -0.2479 -0.4431 0.4184 392SOL HW1 1175 2.370 2.305 0.594 -0.6859 -1.9099 -1.1093 392SOL HW2 1176 2.496 2.242 0.511 1.1975 0.4506 -0.1517 393SOL OW 1177 2.028 0.960 1.640 0.7681 0.2942 -0.7155 393SOL HW1 1178 2.108 0.987 1.692 0.0928 -0.2909 0.6697 393SOL HW2 1179 2.057 0.907 1.560 1.7553 0.0517 -0.2136 394SOL OW 1180 2.013 0.939 2.135 -0.0518 -0.6971 0.0852 394SOL HW1 1181 2.095 0.995 2.120 -0.0809 -0.2689 1.4033 394SOL HW2 1182 1.935 0.984 2.091 0.4317 -1.2467 -1.4167 395SOL OW 1183 1.833 0.596 0.819 -0.2502 0.1411 0.0278 395SOL HW1 1184 1.887 0.670 0.858 -1.9431 1.2568 0.3810 395SOL HW2 1185 1.857 0.584 0.723 2.8525 -1.5809 0.9097 396SOL OW 1186 2.357 0.340 1.670 0.2403 -0.5314 0.1458 396SOL HW1 1187 2.416 0.409 1.712 0.1161 -1.0502 1.2200 396SOL HW2 1188 2.267 0.379 1.652 0.6084 -0.0114 -0.5896 397SOL OW 1189 1.843 1.336 0.296 -0.0297 0.0874 -0.1520 397SOL HW1 1190 1.920 1.398 0.283 0.7154 -0.7931 -0.0720 397SOL HW2 1191 1.857 1.283 0.380 0.1615 -1.3071 -1.0263 398SOL OW 1192 2.547 2.554 2.052 0.7359 0.0387 -0.0332 398SOL HW1 1193 2.454 2.590 2.068 -0.2396 -3.0949 2.5290 398SOL HW2 1194 2.542 2.475 1.992 1.6695 -0.4005 0.4512 399SOL OW 1195 2.661 0.072 1.653 0.2353 0.3608 -0.5204 399SOL HW1 1196 2.563 0.074 1.633 -0.4451 -1.3940 2.1478 399SOL HW2 1197 2.676 0.034 1.744 3.4613 0.0715 -1.0498 400SOL OW 1198 2.625 0.701 0.298 0.6202 0.5316 -0.1036 400SOL HW1 1199 2.589 0.778 0.350 1.9171 2.3490 -1.7491 400SOL HW2 1200 2.723 0.714 0.280 1.1321 -2.0112 0.3764 401HEX C1 1201 3.709 1.024 1.660 0.2937 -0.0598 -0.4675 401HEX C2 1202 3.738 1.112 1.782 0.3099 -0.9126 0.1534 401HEX C3 1203 3.863 1.196 1.757 -0.5824 0.5426 0.4421 401HEX C4 1204 3.899 1.304 1.860 0.0334 0.2534 0.5310 401HEX C5 1205 3.787 1.407 1.867 -0.7295 -0.5186 0.0101 401HEX C6 1206 3.783 1.492 1.740 0.3087 0.0404 0.3336 402HEX C1 1207 0.643 1.736 0.608 0.2271 0.1428 0.2752 402HEX C2 1208 0.536 1.819 0.680 -0.1991 -0.6709 0.5863 402HEX C3 1209 0.587 1.954 0.730 -0.2147 -0.6134 0.4478 402HEX C4 1210 0.476 2.016 0.816 -0.3995 0.3831 -0.4874 402HEX C5 1211 0.539 2.141 0.877 0.3704 -0.2042 -0.0600 402HEX C6 1212 0.436 2.206 0.970 0.0935 -0.6303 -0.0705 403HEX C1 1213 0.128 1.650 1.595 0.2114 -0.4426 0.0283 403HEX C2 1214 0.211 1.773 1.558 -0.2430 -0.1514 -0.0231 403HEX C3 1215 0.361 1.755 1.582 -0.3313 -0.1961 0.5004 403HEX C4 1216 0.410 1.892 1.629 0.2566 -0.0703 -0.4596 403HEX C5 1217 0.450 1.983 1.512 0.0230 0.5007 -0.0973 403HEX C6 1218 0.467 2.130 1.552 -0.0857 0.4451 0.1562 404HEX C1 1219 3.570 1.351 0.375 0.3011 0.1739 0.2130 404HEX C2 1220 3.582 1.209 0.429 0.0665 0.0917 0.0479 404HEX C3 1221 3.495 1.106 0.355 -0.1925 0.3748 -0.0412 404HEX C4 1222 3.548 1.070 0.216 -0.0408 -0.4828 0.2349 404HEX C5 1223 3.430 1.019 0.132 -0.1727 -0.1719 0.2283 404HEX C6 1224 3.353 0.896 0.180 -0.2904 -0.2150 -0.0746 405HEX C1 1225 4.446 0.859 0.026 -0.3624 0.0723 -0.0822 405HEX C2 1226 4.373 0.727 3.012 0.1604 -0.3907 0.6741 405HEX C3 1227 4.418 0.652 2.887 0.3191 0.3494 0.2842 405HEX C4 1228 4.351 0.517 2.863 0.9312 0.0966 -0.0449 405HEX C5 1229 4.410 0.393 2.930 -0.3358 -0.3967 0.1994 405HEX C6 1230 4.557 0.388 2.886 -0.0740 -0.1229 1.0304 406HEX C1 1231 3.222 1.847 0.311 -0.0457 -0.3911 0.0738 406HEX C2 1232 3.336 1.922 0.240 -0.3267 -0.1136 -0.0890 406HEX C3 1233 3.386 1.841 0.120 -0.3614 0.2930 -0.3797 406HEX C4 1234 3.468 1.718 0.160 0.3293 0.7098 -0.5016 406HEX C5 1235 3.503 1.646 0.030 0.6116 -0.0670 -0.0077 406HEX C6 1236 3.575 1.511 0.027 0.3250 -0.2278 0.2672 407HEX C1 1237 5.671 0.520 1.681 0.0729 -0.2109 0.3054 407HEX C2 1238 5.621 0.421 1.574 0.8322 -0.2124 -0.0557 407HEX C3 1239 5.606 0.488 1.437 -0.1436 0.6795 0.4729 407HEX C4 1240 5.747 0.499 1.381 -0.4236 -0.2200 -0.4322 407HEX C5 1241 5.764 0.549 1.237 0.0132 -0.0472 -0.3217 407HEX C6 1242 5.705 0.445 1.142 -0.0523 0.2110 -0.5642 408HEX C1 1243 3.009 1.402 1.803 -0.1724 0.6823 -0.3393 408HEX C2 1244 2.894 1.330 1.873 0.4109 0.4721 0.4052 408HEX C3 1245 2.809 1.426 1.956 -0.3907 0.1797 -0.0726 408HEX C4 1246 2.713 1.513 1.874 -0.4208 0.4797 0.2783 408HEX C5 1247 2.614 1.592 1.960 -0.5905 0.1321 0.4056 408HEX C6 1248 2.688 1.706 2.030 0.0133 -0.0614 0.0848 409HEX C1 1249 4.048 1.399 2.974 -0.2789 -0.0283 -0.0066 409HEX C2 1250 4.011 1.261 0.012 -0.2471 -0.0291 0.0132 409HEX C3 1251 3.983 1.253 0.163 -0.4355 0.1460 -0.0133 409HEX C4 1252 3.938 1.108 0.182 -0.1360 -0.0246 -0.5927 409HEX C5 1253 4.044 0.998 0.198 0.1638 0.2576 -0.6145 409HEX C6 1254 4.121 1.013 0.330 -0.4020 -0.6519 -0.1744 410HEX C1 1255 0.474 0.824 0.254 -0.4994 -0.3890 0.1194 410HEX C2 1256 0.333 0.767 0.241 -0.7086 0.1143 0.1247 410HEX C3 1257 0.353 0.615 0.229 -0.0996 0.1401 0.7427 410HEX C4 1258 0.211 0.560 0.216 0.2509 -0.6348 0.1035 410HEX C5 1259 0.230 0.408 0.213 -0.1119 -0.6687 -0.4073 410HEX C6 1260 0.098 0.337 0.179 -0.5228 -0.1286 0.0490 411HEX C1 1261 1.382 2.083 0.636 0.5826 0.0523 -0.4540 411HEX C2 1262 1.312 1.960 0.576 -0.5614 0.4326 0.0630 411HEX C3 1263 1.218 1.888 0.672 -0.3848 0.1020 -0.0114 411HEX C4 1264 1.290 1.808 0.781 -0.4332 -0.2597 -0.2422 411HEX C5 1265 1.384 1.711 0.711 -0.1540 0.0812 -0.3437 411HEX C6 1266 1.469 1.648 0.821 -0.3235 -0.6220 -0.6072 412HEX C1 1267 4.934 0.226 2.420 -0.5499 0.5588 0.5299 412HEX C2 1268 4.961 0.101 2.336 0.2220 0.4415 0.9394 412HEX C3 1269 4.849 3.015 2.359 0.1449 0.3681 0.2815 412HEX C4 1270 4.870 2.889 2.275 -0.2195 0.3007 0.2883 412HEX C5 1271 4.814 2.916 2.136 0.0618 -0.0724 0.1017 412HEX C6 1272 4.815 2.791 2.046 0.0244 -0.2333 0.3235 413HEX C1 1273 2.907 2.117 1.449 -0.5611 -0.5037 -0.1326 413HEX C2 1274 2.901 2.269 1.434 0.5475 -0.3967 0.3786 413HEX C3 1275 2.935 2.354 1.557 0.2736 0.6857 -0.2810 413HEX C4 1276 2.825 2.333 1.661 0.4518 0.6742 -0.0963 413HEX C5 1277 2.827 2.435 1.775 0.3625 0.4379 0.1173 413HEX C6 1278 2.957 2.408 1.851 0.1403 0.2123 0.4222 414HEX C1 1279 3.133 1.438 0.313 -0.8744 -0.3083 -0.1623 414HEX C2 1280 3.073 1.489 0.444 0.1506 -0.2030 0.2715 414HEX C3 1281 3.083 1.387 0.558 -0.1120 -0.0655 0.4186 414HEX C4 1282 2.982 1.428 0.665 0.2028 -0.1308 0.7412 414HEX C5 1283 2.936 1.309 0.749 -0.3663 -0.3850 0.0817 414HEX C6 1284 2.874 1.349 0.883 0.4360 -0.0661 0.3679 415HEX C1 1285 3.679 2.074 1.615 -0.3156 0.1541 0.0315 415HEX C2 1286 3.685 1.937 1.682 -0.9013 0.0875 -0.0553 415HEX C3 1287 3.711 1.834 1.572 0.0547 0.4732 -0.1945 415HEX C4 1288 3.840 1.867 1.496 0.0781 1.0239 0.0773 415HEX C5 1289 3.867 1.756 1.394 -0.7650 0.1403 0.7913 415HEX C6 1290 3.930 1.637 1.467 -0.0037 0.0327 -0.0205 416HEX C1 1291 0.378 2.396 1.781 -0.1076 -0.2372 0.0470 416HEX C2 1292 0.400 2.542 1.741 -0.1163 -0.2386 0.0371 416HEX C3 1293 0.262 2.605 1.722 -0.1154 -0.2728 -0.0802 416HEX C4 1294 0.247 2.738 1.649 -0.3298 0.0955 0.6287 416HEX C5 1295 0.106 2.747 1.591 -0.0515 -0.0518 -0.0761 416HEX C6 1296 0.056 2.651 1.482 -0.3162 0.3232 -0.2892 417HEX C1 1297 0.368 1.182 1.373 0.5603 0.9420 0.1248 417HEX C2 1298 0.279 1.193 1.497 0.0765 0.8644 -0.2148 417HEX C3 1299 0.162 1.288 1.470 -0.6205 0.0931 0.0562 417HEX C4 1300 0.044 1.224 1.396 -0.1323 -0.1324 -0.5345 417HEX C5 1301 5.977 1.332 1.349 0.1633 0.0646 -0.6951 417HEX C6 1302 5.885 1.275 1.241 -0.6481 -0.1037 0.0737 418HEX C1 1303 4.172 0.982 2.221 0.2093 -0.5032 0.5693 418HEX C2 1304 4.093 0.862 2.168 0.2174 -0.0679 -0.4484 418HEX C3 1305 3.944 0.896 2.158 0.1370 -0.1871 0.3607 418HEX C4 1306 3.866 0.775 2.108 0.5440 -0.4234 0.2944 418HEX C5 1307 3.843 0.668 2.215 0.4293 -0.4328 0.2606 418HEX C6 1308 3.788 0.719 2.348 0.5722 0.3554 0.0205 419HEX C1 1309 4.220 2.381 0.759 0.3414 -0.3443 0.6416 419HEX C2 1310 4.209 2.530 0.794 0.8407 -0.1013 -0.1925 419HEX C3 1311 4.215 2.568 0.943 -0.6486 -0.0881 -0.1218 419HEX C4 1312 4.200 2.719 0.958 -0.0055 -0.0645 0.3165 419HEX C5 1313 4.200 2.754 1.106 -0.7290 0.2660 0.2448 419HEX C6 1314 4.338 2.733 1.170 -0.8158 -0.3218 0.2415 420HEX C1 1315 3.582 0.356 2.469 0.2784 0.0755 -0.6939 420HEX C2 1316 3.479 0.467 2.452 0.2031 0.1419 0.1373 420HEX C3 1317 3.437 0.527 2.586 -0.1629 0.0115 0.0824 420HEX C4 1318 3.544 0.620 2.644 -0.1474 -0.1631 0.3330 420HEX C5 1319 3.486 0.700 2.761 -0.6183 -0.0710 0.0361 420HEX C6 1320 3.455 0.623 2.890 0.6042 0.2079 0.5083 421HEX C1 1321 1.181 0.911 2.076 0.0831 -0.0765 0.1078 421HEX C2 1322 1.087 1.031 2.088 -0.4192 -0.3890 -0.6109 421HEX C3 1323 1.154 1.141 2.006 -0.4046 -0.0664 -0.1720 421HEX C4 1324 1.079 1.274 2.002 -0.0378 0.1466 -0.0007 421HEX C5 1325 0.928 1.270 1.978 -0.0074 -0.1400 -0.1502 421HEX C6 1326 0.866 1.410 1.980 -0.1700 -0.2167 0.6135 422HEX C1 1327 3.674 0.654 1.565 0.3657 -0.1438 -0.0618 422HEX C2 1328 3.796 0.607 1.645 0.5109 0.0646 -0.1607 422HEX C3 1329 3.821 0.457 1.628 -0.5357 -0.0981 -0.3736 422HEX C4 1330 3.732 0.379 1.724 0.0844 -0.2852 0.0550 422HEX C5 1331 3.759 0.228 1.732 1.2757 -0.1047 -0.3345 422HEX C6 1332 3.709 0.165 1.601 0.0548 -0.2977 0.2077 423HEX C1 1333 4.938 2.539 2.555 -0.0991 -0.6599 -0.1334 423HEX C2 1334 5.074 2.553 2.485 -0.2295 0.1006 -0.2414 423HEX C3 1335 5.062 2.516 2.337 -0.0950 -0.3608 -0.1371 423HEX C4 1336 5.194 2.540 2.262 0.0401 -0.3096 0.1149 423HEX C5 1337 5.175 2.499 2.116 -0.1497 -0.3198 0.1416 423HEX C6 1338 5.314 2.512 2.053 -0.2081 0.4911 0.1680 424HEX C1 1339 5.133 0.272 1.324 -0.0871 0.5362 -0.1118 424HEX C2 1340 5.146 0.123 1.356 0.7061 0.6945 0.3221 424HEX C3 1341 5.067 0.086 1.482 0.0956 -0.1429 -0.2985 424HEX C4 1342 5.114 2.963 1.529 0.6648 0.0388 -0.3308 424HEX C5 1343 5.039 2.921 1.655 0.1046 0.2480 -0.5912 424HEX C6 1344 5.098 2.788 1.704 -0.5013 0.3294 0.3960 425HEX C1 1345 2.945 2.678 0.503 0.4025 -0.0361 -0.1053 425HEX C2 1346 2.850 2.775 0.433 0.2152 -0.1804 -0.0518 425HEX C3 1347 2.900 2.919 0.429 0.4688 -0.2552 0.4098 425HEX C4 1348 3.032 2.924 0.352 0.2645 -0.0919 0.0687 425HEX C5 1349 3.094 0.048 0.342 0.1224 -0.0196 0.1805 425HEX C6 1350 3.207 0.047 0.238 -0.1139 -0.1773 -0.0753 426HEX C1 1351 4.844 2.165 2.827 -0.0720 0.7020 -0.5077 426HEX C2 1352 4.877 2.019 2.791 -0.4371 0.4069 0.3434 426HEX C3 1353 4.827 1.915 2.892 -0.3348 -0.1444 -0.1742 426HEX C4 1354 4.926 1.798 2.900 -0.2989 -0.0853 0.2657 426HEX C5 1355 4.881 1.709 0.000 -0.0920 -0.1789 0.2740 426HEX C6 1356 4.979 1.595 0.031 0.2687 0.0505 -0.0266 427HEX C1 1357 0.024 2.485 0.769 0.1505 0.1845 -0.4445 427HEX C2 1358 5.995 2.444 0.904 0.0477 -0.5707 -0.7144 427HEX C3 1359 5.891 2.543 0.959 0.9635 0.3753 -0.6662 427HEX C4 1360 5.954 2.675 1.004 0.3019 0.4460 0.0753 427HEX C5 1361 5.853 2.781 1.049 -0.6753 -0.4295 -0.0232 427HEX C6 1362 5.767 2.841 0.938 -0.6869 -0.0357 0.1979 428HEX C1 1363 4.545 1.047 0.546 -0.0741 0.6174 0.0460 428HEX C2 1364 4.672 1.127 0.512 0.1160 0.1254 -0.4195 428HEX C3 1365 4.749 1.165 0.638 -0.1410 0.0773 -0.2458 428HEX C4 1366 4.869 1.074 0.665 -0.1213 0.0497 -0.4256 428HEX C5 1367 4.930 1.105 0.802 0.0642 -0.4383 -0.3959 428HEX C6 1368 5.080 1.080 0.788 0.3277 0.4035 0.7625 429HEX C1 1369 5.892 0.451 2.923 0.5466 0.6513 0.2872 429HEX C2 1370 5.851 0.481 2.778 -0.3767 -0.8676 0.2122 429HEX C3 1371 5.843 0.352 2.698 -0.7617 -0.5054 -0.3404 429HEX C4 1372 5.846 0.364 2.545 0.1082 0.1735 -0.2714 429HEX C5 1373 5.848 0.222 2.488 0.3242 0.0255 0.0976 429HEX C6 1374 5.854 0.238 2.336 -0.1390 -0.0682 0.0687 430HEX C1 1375 4.634 2.929 2.630 0.5067 0.2537 0.0240 430HEX C2 1376 4.580 2.787 2.609 -0.4957 0.6439 -0.0713 430HEX C3 1377 4.543 2.741 2.468 -0.3012 0.0477 0.0680 430HEX C4 1378 4.461 2.851 2.400 0.2983 0.2649 -0.3102 430HEX C5 1379 4.410 2.799 2.265 0.3330 0.5150 -0.4207 430HEX C6 1380 4.334 2.914 2.199 -0.5679 0.2533 0.1524 431HEX C1 1381 5.448 0.239 1.026 0.0993 -0.3591 0.3078 431HEX C2 1382 5.507 0.109 1.079 -0.5403 -0.7033 0.1905 431HEX C3 1383 5.537 0.118 1.229 0.0124 0.0786 0.0396 431HEX C4 1384 5.585 3.008 1.302 0.6905 -0.0460 -0.6030 431HEX C5 1385 5.597 2.996 1.454 -0.1600 -0.0730 -0.5328 431HEX C6 1386 5.658 2.863 1.501 0.3620 0.3479 0.0019 432HEX C1 1387 5.023 0.740 2.901 0.4384 0.1996 -0.3567 432HEX C2 1388 4.940 0.831 2.811 0.4490 0.0630 -0.5067 432HEX C3 1389 4.967 0.980 2.835 -1.2157 0.2798 0.1533 432HEX C4 1390 4.949 1.029 2.979 -0.1255 0.0210 0.3870 432HEX C5 1391 4.808 0.998 0.015 -0.1816 -0.1768 0.1151 432HEX C6 1392 4.796 1.066 0.151 -0.3505 -0.1631 0.0935 433HEX C1 1393 4.267 0.996 0.743 0.4848 -0.2443 -0.1303 433HEX C2 1394 4.183 0.916 0.843 -0.2994 0.4985 -0.1863 433HEX C3 1395 4.045 0.888 0.784 -0.3072 0.4598 -0.1490 433HEX C4 1396 3.950 1.007 0.802 -0.5066 0.2650 0.0933 433HEX C5 1397 3.827 0.952 0.730 -0.4254 -0.1162 0.2391 433HEX C6 1398 3.707 1.047 0.733 -0.0829 0.3328 -0.0323 434HEX C1 1399 3.406 2.087 1.329 -0.4899 0.1999 0.7250 434HEX C2 1400 3.358 1.958 1.263 0.3637 0.1876 0.1104 434HEX C3 1401 3.221 1.974 1.198 0.3164 -0.5173 0.0299 434HEX C4 1402 3.135 1.847 1.204 -0.8542 0.2069 -0.9118 434HEX C5 1403 3.187 1.752 1.097 0.1936 0.3673 -0.5579 434HEX C6 1404 3.091 1.634 1.082 0.2987 0.2103 -0.0047 435HEX C1 1405 4.208 2.940 1.405 -0.2278 -0.0527 -0.6652 435HEX C2 1406 4.231 0.069 1.359 -0.2773 0.1844 0.0484 435HEX C3 1407 4.270 0.170 1.468 0.2066 -0.0299 0.0753 435HEX C4 1408 4.140 0.225 1.529 -0.0460 -0.3007 -0.2113 435HEX C5 1409 4.182 0.343 1.617 -0.1979 -0.2823 -0.1646 435HEX C6 1410 4.231 0.467 1.542 -0.1303 -0.3224 -0.1868 436HEX C1 1411 3.767 2.433 1.813 -0.3502 -0.1143 -0.1283 436HEX C2 1412 3.846 2.500 1.701 -0.1496 0.3482 0.2866 436HEX C3 1413 3.886 2.390 1.602 -0.4782 0.0848 0.4457 436HEX C4 1414 3.934 2.442 1.466 0.3795 -0.3339 0.5862 436HEX C5 1415 3.925 2.332 1.360 -0.2636 -0.0211 0.3100 436HEX C6 1416 3.787 2.301 1.303 -0.1444 -0.3634 0.2037 437HEX C1 1417 3.673 1.891 1.102 -0.7342 0.1602 -0.5921 437HEX C2 1418 3.674 2.021 1.020 0.1227 0.4144 -0.1901 437HEX C3 1419 3.613 1.994 0.882 0.1237 1.0669 -0.3193 437HEX C4 1420 3.462 2.018 0.873 -0.1271 -0.4418 -0.4200 437HEX C5 1421 3.432 2.168 0.875 0.3371 -0.3408 -0.8390 437HEX C6 1422 3.281 2.192 0.883 0.5032 0.5052 -0.1031 438HEX C1 1423 4.728 0.979 1.572 -0.4040 0.2972 0.5613 438HEX C2 1424 4.850 1.067 1.600 -0.2591 0.2182 0.1885 438HEX C3 1425 4.908 1.128 1.473 0.1228 -0.1655 0.1740 438HEX C4 1426 4.979 1.263 1.490 -0.4098 0.1379 -0.0024 438HEX C5 1427 5.024 1.324 1.357 -0.2469 0.3716 0.1589 438HEX C6 1428 5.089 1.461 1.379 0.1611 0.0973 0.6872 439HEX C1 1429 3.446 2.716 2.014 0.2056 -0.0083 -0.6443 439HEX C2 1430 3.328 2.715 2.111 0.8996 0.1929 0.2095 439HEX C3 1431 3.279 2.857 2.142 0.2930 0.0870 -0.2513 439HEX C4 1432 3.136 2.854 2.087 0.0628 -0.2065 0.3597 439HEX C5 1433 3.047 2.977 2.108 -0.3780 -0.5095 0.2681 439HEX C6 1434 3.020 2.991 2.258 -0.4852 -0.1463 0.2170 440HEX C1 1435 0.888 1.526 2.314 0.7695 0.3263 0.7608 440HEX C2 1436 0.903 1.657 2.236 -0.1713 -0.1229 -0.1876 440HEX C3 1437 0.817 1.772 2.291 0.2757 0.2252 -0.2166 440HEX C4 1438 0.844 1.821 2.433 -0.1191 0.2017 -0.1328 440HEX C5 1439 0.768 1.950 2.467 -0.1602 0.2217 -0.3001 440HEX C6 1440 0.800 2.001 2.608 0.1274 -0.4631 -0.1146 441HEX C1 1441 4.596 2.367 1.060 0.2907 -0.3556 0.3916 441HEX C2 1442 4.690 2.466 1.129 0.1143 0.5408 -0.6309 441HEX C3 1443 4.833 2.414 1.123 -0.1281 -0.1501 -0.4410 441HEX C4 1444 4.939 2.499 1.193 -0.1093 -0.4918 -0.0440 441HEX C5 1445 5.061 2.410 1.217 -0.0193 -0.4340 -0.2766 441HEX C6 1446 5.170 2.484 1.296 -0.4663 -0.4394 0.3598 442HEX C1 1447 5.815 1.936 1.579 0.4125 -0.1935 0.1717 442HEX C2 1448 5.725 1.998 1.473 0.1444 0.0887 0.5629 442HEX C3 1449 5.612 1.897 1.449 -0.2022 0.6047 -0.0196 442HEX C4 1450 5.514 1.929 1.336 -0.4409 -0.2595 -0.0597 442HEX C5 1451 5.406 2.033 1.369 0.3608 0.5018 0.2097 442HEX C6 1452 5.359 2.101 1.240 -0.2972 -0.0424 0.1516 443HEX C1 1453 4.564 1.596 1.391 0.1067 0.0846 -0.1634 443HEX C2 1454 4.453 1.496 1.423 -0.2198 0.4790 -0.0485 443HEX C3 1455 4.332 1.579 1.465 -0.1809 0.3899 0.2474 443HEX C4 1456 4.321 1.623 1.611 -0.4724 -0.1269 0.3860 443HEX C5 1457 4.290 1.505 1.703 -0.0362 -0.4794 0.0876 443HEX C6 1458 4.248 1.544 1.845 0.3196 -0.6668 0.2434 444HEX C1 1459 0.840 2.285 1.794 0.0043 0.2795 0.0551 444HEX C2 1460 0.924 2.327 1.673 0.1237 0.2998 0.1456 444HEX C3 1461 1.005 2.456 1.686 0.3321 0.2302 -0.4085 444HEX C4 1462 1.111 2.455 1.796 -0.1504 0.2919 0.0650 444HEX C5 1463 1.172 2.594 1.815 -0.4294 0.3261 0.7428 444HEX C6 1464 1.292 2.611 1.907 0.0439 -0.2301 0.2349 445HEX C1 1465 4.625 2.097 0.807 -0.4599 -0.0880 0.1422 445HEX C2 1466 4.764 2.033 0.807 -0.2695 0.3211 -0.0180 445HEX C3 1467 4.863 2.140 0.851 0.0872 0.0818 -0.2394 445HEX C4 1468 5.008 2.093 0.832 0.2559 0.6172 -0.2869 445HEX C5 1469 5.101 2.210 0.866 0.6924 0.3963 -0.7152 445HEX C6 1470 5.238 2.144 0.885 0.2421 -0.2890 0.2938 446HEX C1 1471 4.043 1.836 1.831 0.4003 0.2720 0.0069 446HEX C2 1472 4.092 1.964 1.899 -0.4380 0.5028 0.1917 446HEX C3 1473 4.091 2.075 1.795 -0.3204 -0.1297 -0.4933 446HEX C4 1474 4.087 2.211 1.865 -0.2713 -0.0478 -0.6493 446HEX C5 1475 4.221 2.284 1.855 -0.0147 -0.3853 0.2309 446HEX C6 1476 4.224 2.406 1.947 -0.2673 -0.0617 -0.1855 447HEX C1 1477 2.804 1.504 2.677 0.0815 0.3492 -0.2252 447HEX C2 1478 2.692 1.411 2.629 0.6641 -0.5958 0.2183 447HEX C3 1479 2.702 1.275 2.699 -0.4298 -0.5684 0.4447 447HEX C4 1480 2.638 1.156 2.628 0.0146 -0.4977 -0.0817 447HEX C5 1481 2.653 1.028 2.709 0.3320 -0.0757 0.5350 447HEX C6 1482 2.788 0.957 2.700 0.5130 0.3037 0.2488 448HEX C1 1483 5.915 0.660 2.271 -0.1723 0.4579 -0.1035 448HEX C2 1484 5.777 0.702 2.221 -0.0203 0.6257 -0.3853 448HEX C3 1485 5.791 0.808 2.112 0.4082 0.3231 -0.6249 448HEX C4 1486 5.658 0.853 2.050 0.1323 -0.4962 -0.6452 448HEX C5 1487 5.680 0.962 1.944 -0.2416 0.0878 -0.1331 448HEX C6 1488 5.736 1.090 2.007 0.0154 -0.0815 -0.0133 449HEX C1 1489 4.754 1.550 1.074 0.2581 -0.4196 0.0057 449HEX C2 1490 4.763 1.542 0.921 0.1653 -0.1983 -0.0106 449HEX C3 1491 4.703 1.664 0.851 1.1160 0.3208 0.0537 449HEX C4 1492 4.715 1.639 0.700 0.1565 -0.2905 0.0689 449HEX C5 1493 4.857 1.646 0.645 0.0988 0.3047 -0.0139 449HEX C6 1494 4.860 1.598 0.500 -0.2525 0.0106 0.0754 450HEX C1 1495 1.047 1.952 1.553 0.3453 -0.2795 0.0521 450HEX C2 1496 0.954 1.845 1.610 0.1187 -0.0549 0.1059 450HEX C3 1497 0.857 1.897 1.715 -0.5388 -0.3993 -0.3210 450HEX C4 1498 0.757 1.796 1.773 -0.7483 -0.1536 -0.2482 450HEX C5 1499 0.686 1.852 1.896 0.0290 0.1107 0.0839 450HEX C6 1500 0.590 1.747 1.952 0.0451 -0.2210 -0.5073 451HEX C1 1501 4.450 1.293 0.227 -0.5520 -0.5590 0.1762 451HEX C2 1502 4.441 1.251 0.080 -0.1973 -0.3817 0.1025 451HEX C3 1503 4.513 1.346 2.999 -0.6370 -0.3516 -0.2016 451HEX C4 1504 4.466 1.337 2.854 -0.4367 0.0006 -0.2895 451HEX C5 1505 4.548 1.443 2.781 0.1619 -0.3209 -0.0919 451HEX C6 1506 4.501 1.447 2.636 0.1205 0.2662 -0.0674 452HEX C1 1507 0.612 1.132 2.769 -0.5671 0.3253 -0.0881 452HEX C2 1508 0.565 0.991 2.806 0.4965 -0.0020 0.0352 452HEX C3 1509 0.628 0.879 2.723 -0.3161 0.1317 -0.7691 452HEX C4 1510 0.553 0.745 2.730 0.1940 -0.1079 0.1773 452HEX C5 1511 0.594 0.646 2.622 0.3799 0.2391 -0.0722 452HEX C6 1512 0.745 0.628 2.607 0.2693 -0.6924 -0.1475 453HEX C1 1513 2.855 1.967 1.833 -0.4611 -0.1418 0.4219 453HEX C2 1514 2.994 1.962 1.769 0.0374 -0.2256 1.4961 453HEX C3 1515 3.038 1.840 1.689 0.3097 0.9997 -0.2658 453HEX C4 1516 3.185 1.799 1.700 0.0561 0.2434 0.3420 453HEX C5 1517 3.205 1.748 1.843 -0.1763 -0.2339 0.2082 453HEX C6 1518 3.349 1.697 1.850 -0.0263 0.2001 0.3272 454HEX C1 1519 0.117 1.127 0.050 -0.1875 -0.3336 0.2218 454HEX C2 1520 0.040 0.994 0.044 -0.3350 -0.2360 -0.0331 454HEX C3 1521 0.094 0.895 2.956 0.5117 0.2669 -0.0846 454HEX C4 1522 0.083 0.939 2.810 -0.3407 -0.0448 -0.1161 454HEX C5 1523 0.149 0.833 2.721 -0.3508 -0.4175 0.3188 454HEX C6 1524 0.139 0.884 2.577 -0.1666 0.7352 0.7022 455HEX C1 1525 4.657 1.870 2.546 -0.3869 -0.2478 -0.3393 455HEX C2 1526 4.627 1.913 2.402 0.3034 0.0540 -0.3966 455HEX C3 1527 4.617 1.798 2.302 0.8095 -0.1204 -0.2532 455HEX C4 1528 4.599 1.835 2.155 -0.3038 0.2008 -0.0451 455HEX C5 1529 4.590 1.714 2.062 -0.1160 -0.0316 0.2398 455HEX C6 1530 4.555 1.743 1.916 0.3190 0.4189 0.2207 456HEX C1 1531 1.053 0.635 1.813 0.0250 -0.1599 0.0212 456HEX C2 1532 1.075 0.628 1.662 -0.2578 -0.4176 -0.0106 456HEX C3 1533 1.111 0.762 1.597 0.2490 -0.4463 0.2041 456HEX C4 1534 1.146 0.744 1.449 0.2347 0.1768 0.1197 456HEX C5 1535 1.152 0.876 1.372 0.1224 0.2497 0.2362 456HEX C6 1536 1.159 0.860 1.220 0.7160 -0.0747 0.2969 457HEX C1 1537 0.407 2.051 2.297 0.1996 0.5516 0.3044 457HEX C2 1538 0.282 2.103 2.225 -0.1828 -0.6663 0.0650 457HEX C3 1539 0.307 2.097 2.075 -0.0422 -0.6184 0.0854 457HEX C4 1540 0.175 2.123 2.001 0.0728 -0.0386 0.0855 457HEX C5 1541 0.059 2.030 2.036 -0.2989 0.2180 -0.4586 457HEX C6 1542 0.088 1.896 1.968 -0.7865 -0.2159 0.1807 458HEX C1 1543 3.835 2.824 0.214 0.4110 -0.0016 -0.0323 458HEX C2 1544 3.886 2.902 0.335 1.3527 -0.3745 -0.1769 458HEX C3 1545 3.867 0.038 0.325 0.2153 -0.5449 -0.8582 458HEX C4 1546 3.963 0.120 0.412 -0.6488 -0.5829 0.1432 458HEX C5 1547 3.927 0.269 0.421 0.0909 -0.3843 -0.1660 458HEX C6 1548 4.007 0.335 0.534 0.3780 -0.3520 -0.3869 459HEX C1 1549 5.579 1.929 0.616 -0.0264 0.0720 0.5936 459HEX C2 1550 5.730 1.953 0.607 -0.0052 -0.3266 -0.2645 459HEX C3 1551 5.787 2.058 0.703 0.0810 -0.7712 0.1794 459HEX C4 1552 5.939 2.048 0.692 0.1017 -0.2781 -0.0177 459HEX C5 1553 6.003 1.912 0.719 -0.0336 -0.2163 0.6146 459HEX C6 1554 0.115 1.959 0.748 0.0705 -0.0135 -0.2158 460HEX C1 1555 2.695 1.294 1.457 -0.2135 -0.0984 0.9784 460HEX C2 1556 2.652 1.439 1.480 0.0793 0.1689 -0.1034 460HEX C3 1557 2.765 1.542 1.481 -0.0752 0.3448 -0.3936 460HEX C4 1558 2.713 1.686 1.478 -0.1458 0.3128 -0.7349 460HEX C5 1559 2.619 1.716 1.595 0.3284 -0.3471 -0.1773 460HEX C6 1560 2.595 1.867 1.607 0.5804 -0.2850 -0.4335 461HEX C1 1561 1.286 1.665 2.518 0.1482 -0.1553 -0.2833 461HEX C2 1562 1.209 1.533 2.519 0.8119 -0.5454 -0.1546 461HEX C3 1563 1.251 1.454 2.643 0.2415 -0.6159 -0.0066 461HEX C4 1564 1.159 1.490 2.760 0.3755 -0.4019 0.0322 461HEX C5 1565 1.238 1.556 2.874 -0.0004 0.1464 -0.0192 461HEX C6 1566 1.152 1.587 2.996 0.2739 -0.0489 0.2267 462HEX C1 1567 5.532 1.752 0.074 -0.1277 -0.1727 -0.0130 462HEX C2 1568 5.488 1.868 0.164 0.2818 0.1803 -0.2670 462HEX C3 1569 5.365 1.957 0.146 0.0607 -0.0693 -0.0053 462HEX C4 1570 5.237 1.893 0.198 0.1234 0.5030 0.8584 462HEX C5 1571 5.119 1.986 0.170 -0.1113 0.0186 0.2350 462HEX C6 1572 5.122 2.112 0.257 -0.1382 0.3456 -0.2305 463HEX C1 1573 4.948 1.326 2.178 0.0606 -0.2290 0.3446 463HEX C2 1574 4.852 1.409 2.263 0.3748 0.3979 0.0868 463HEX C3 1575 4.933 1.472 2.376 -0.3285 0.5728 0.4942 463HEX C4 1576 4.859 1.578 2.459 -0.8427 0.4558 0.1882 463HEX C5 1577 4.924 1.600 2.596 0.4794 0.4098 -0.4198 463HEX C6 1578 4.929 1.463 2.664 0.4906 0.4102 -0.4198 464HEX C1 1579 5.509 1.489 2.153 -0.0850 -0.0085 0.2231 464HEX C2 1580 5.485 1.559 2.287 -0.0325 -0.1643 0.3149 464HEX C3 1581 5.337 1.544 2.323 -0.3663 1.0098 -0.4957 464HEX C4 1582 5.307 1.588 2.467 -0.3759 -0.3279 -0.0760 464HEX C5 1583 5.382 1.496 2.564 0.1415 0.2828 0.1068 464HEX C6 1584 5.332 1.509 2.709 0.0689 -0.3279 0.1382 465HEX C1 1585 5.147 1.747 1.041 -0.0636 -0.2234 -0.1423 465HEX C2 1586 5.295 1.753 1.001 -0.1060 0.2870 -0.2383 465HEX C3 1587 5.327 1.781 0.854 0.8883 -0.6345 -0.2101 465HEX C4 1588 5.293 1.657 0.771 0.7729 -0.6346 -0.1632 465HEX C5 1589 5.306 1.677 0.620 -0.4191 -0.3869 -0.2379 465HEX C6 1590 5.193 1.773 0.581 -0.2777 -0.0054 0.2911 466HEX C1 1591 5.539 2.823 2.015 -0.0403 0.2380 -0.2776 466HEX C2 1592 5.595 2.887 1.888 -0.8058 0.0258 -0.7288 466HEX C3 1593 5.703 2.995 1.899 -0.2368 -0.6241 0.2173 466HEX C4 1594 5.643 0.109 1.953 -0.4270 -0.2863 -0.7746 466HEX C5 1595 5.754 0.214 1.963 -0.4342 -0.3305 -0.1604 466HEX C6 1596 5.704 0.347 2.018 -0.1848 -0.2662 -0.0878 467HEX C1 1597 3.377 1.310 1.891 -0.1145 0.3087 -0.0125 467HEX C2 1598 3.297 1.262 2.013 -0.4846 -0.4658 -0.5537 467HEX C3 1599 3.335 1.118 2.049 0.3438 -0.0979 0.0862 467HEX C4 1600 3.253 1.070 2.169 0.0206 0.1989 -0.0158 467HEX C5 1601 3.297 0.929 2.210 -0.1601 0.2595 0.3874 467HEX C6 1602 3.444 0.925 2.252 0.3182 -0.5219 -1.2638 468HEX C1 1603 2.934 1.948 2.570 -0.1427 0.0195 -0.3390 468HEX C2 1604 2.783 1.931 2.587 -0.1422 0.1402 -0.2163 468HEX C3 1605 2.704 1.933 2.456 -0.5991 0.1274 0.0573 468HEX C4 1606 2.684 2.075 2.404 0.0597 0.3090 0.2818 468HEX C5 1607 2.577 2.080 2.295 0.2659 0.1138 0.0721 468HEX C6 1608 2.578 2.228 2.255 0.3329 0.0358 -0.2174 469HEX C1 1609 4.288 1.134 1.866 -0.3794 0.2724 -0.5529 469HEX C2 1610 4.417 1.217 1.865 -0.3534 0.2433 0.2076 469HEX C3 1611 4.510 1.210 1.986 -0.4020 0.0851 0.2352 469HEX C4 1612 4.614 1.321 1.970 -0.6582 0.2763 -0.1066 469HEX C5 1613 4.724 1.298 1.866 -0.5574 0.6218 -0.0784 469HEX C6 1614 4.818 1.414 1.833 -0.0473 -0.0487 -1.0353 470HEX C1 1615 3.875 0.075 1.218 0.2933 -0.0251 -0.0740 470HEX C2 1616 3.776 2.976 1.198 0.3232 -0.0505 -0.0768 470HEX C3 1617 3.796 2.873 1.309 -0.0473 -0.4664 -0.3890 470HEX C4 1618 3.673 2.782 1.321 -0.0931 -0.4197 -0.4977 470HEX C5 1619 3.671 2.688 1.442 -0.5447 -0.2271 -0.3538 470HEX C6 1620 3.656 2.772 1.569 -0.1479 0.0012 -0.4566 471HEX C1 1621 3.013 0.391 2.633 -0.0619 0.2352 -0.0731 471HEX C2 1622 2.955 0.485 2.739 -0.3591 -0.0572 0.0259 471HEX C3 1623 2.950 0.403 2.868 0.0859 -0.0796 0.0304 471HEX C4 1624 2.975 0.498 2.985 -0.4656 0.4012 -0.2394 471HEX C5 1625 2.962 0.435 0.108 -0.3125 0.9936 0.0474 471HEX C6 1626 2.817 0.444 0.156 -0.3308 -0.2887 0.2690 472HEX C1 1627 5.206 2.486 0.109 -0.2551 0.6324 -0.5765 472HEX C2 1628 5.208 2.492 0.262 0.3566 0.5132 -0.5779 472HEX C3 1629 5.068 2.502 0.324 0.4545 0.6263 -0.3746 472HEX C4 1630 5.069 2.506 0.477 0.0763 -0.1002 -0.3441 472HEX C5 1631 4.928 2.542 0.524 0.1705 -0.5103 0.2661 472HEX C6 1632 4.903 2.538 0.675 -0.0966 -0.4849 0.2230 473HEX C1 1633 5.200 2.311 1.665 0.1421 -0.8397 -0.6020 473HEX C2 1634 5.296 2.192 1.684 0.2758 -0.6841 -0.2884 473HEX C3 1635 5.269 2.145 1.827 0.6160 0.0486 0.0237 473HEX C4 1636 5.363 2.036 1.880 -0.3310 -0.4521 0.7149 473HEX C5 1637 5.496 2.103 1.915 -0.4015 0.2795 -0.3490 473HEX C6 1638 5.607 2.016 1.975 -0.2475 0.4689 -0.3560 474HEX C1 1639 2.840 1.769 0.084 -0.4234 0.2767 -0.1996 474HEX C2 1640 2.852 1.922 0.085 -0.4504 0.2782 0.4212 474HEX C3 1641 2.968 1.970 3.014 0.0744 -0.1878 0.8573 474HEX C4 1642 2.967 2.122 3.002 0.1881 -0.2585 -0.1765 474HEX C5 1643 3.104 2.157 2.943 0.2487 -0.2221 -0.0165 474HEX C6 1644 3.142 2.300 2.982 0.3090 -0.2394 -0.0122 475HEX C1 1645 2.929 2.680 0.053 -1.2966 0.4229 -0.1096 475HEX C2 1646 2.910 2.625 2.927 0.1751 -0.4034 -0.0029 475HEX C3 1647 2.762 2.627 2.889 0.1394 -0.4488 0.1343 475HEX C4 1648 2.740 2.567 2.750 -0.1795 -0.4785 0.1954 475HEX C5 1649 2.732 2.416 2.771 -0.3993 -0.4488 0.3286 475HEX C6 1650 2.708 2.352 2.634 -0.1267 -0.0697 0.1013 476HEX C1 1651 4.675 2.119 1.844 -0.3294 0.0724 -0.1247 476HEX C2 1652 4.644 2.237 1.936 -0.0556 -0.1983 0.3183 476HEX C3 1653 4.770 2.292 2.003 -0.0560 0.2605 -0.0555 476HEX C4 1654 4.748 2.412 2.096 -0.3818 -0.2460 0.5226 476HEX C5 1655 4.694 2.373 2.234 -0.1962 0.2277 0.7299 476HEX C6 1656 4.776 2.277 2.320 0.5237 0.9143 0.8230 477HEX C1 1657 4.632 1.995 0.419 0.1218 -0.1501 0.4816 477HEX C2 1658 4.583 2.134 0.378 -0.0840 -0.2957 0.2291 477HEX C3 1659 4.650 2.172 0.246 0.4127 -0.2727 0.4883 477HEX C4 1660 4.589 2.304 0.198 1.0173 -0.0617 0.2934 477HEX C5 1661 4.655 2.347 0.067 0.1167 0.2865 -0.0522 477HEX C6 1662 4.602 2.463 2.998 -0.2406 0.2176 0.0761 478HEX C1 1663 1.007 2.248 0.784 -0.2154 0.1707 -0.2642 478HEX C2 1664 0.933 2.120 0.822 -0.1038 0.1075 -0.2591 478HEX C3 1665 0.964 2.047 0.953 -0.5039 -0.1624 -0.3123 478HEX C4 1666 0.881 2.123 1.057 -0.2666 0.3292 -0.4784 478HEX C5 1667 0.852 2.017 1.164 1.0852 0.6544 0.2442 478HEX C6 1668 0.787 2.066 1.293 -0.1038 0.4583 -0.2644 479HEX C1 1669 3.736 0.959 1.140 0.1510 -0.4816 0.0811 479HEX C2 1670 3.658 0.997 1.266 0.8129 -0.1789 0.4086 479HEX C3 1671 3.509 0.960 1.261 0.8134 -0.1052 -0.2404 479HEX C4 1672 3.492 0.808 1.258 -0.0360 -0.0068 -0.4606 479HEX C5 1673 3.342 0.780 1.271 -0.0418 0.0268 -0.4577 479HEX C6 1674 3.241 0.833 1.169 -0.3653 0.1166 -0.0935 480HEX C1 1675 0.737 2.666 1.891 -0.0756 -0.0668 -0.2435 480HEX C2 1676 0.787 2.753 1.776 -0.2349 -0.1893 -0.4047 480HEX C3 1677 0.704 2.738 1.648 -0.2756 0.1075 -0.4146 480HEX C4 1678 0.752 2.842 1.547 -0.1804 0.6234 0.1618 480HEX C5 1679 0.636 2.857 1.448 0.0706 -0.0282 -0.2328 480HEX C6 1680 0.659 2.962 1.339 0.3756 0.1867 0.0353 481HEX C1 1681 0.031 2.828 2.623 -0.0797 -0.1037 -0.5717 481HEX C2 1682 5.909 2.817 2.612 -0.0886 -0.1606 -0.4006 481HEX C3 1683 5.847 2.868 2.481 -0.2544 0.4684 -0.0801 481HEX C4 1684 5.702 2.821 2.467 -0.0145 -0.0779 -0.7483 481HEX C5 1685 5.695 2.668 2.467 0.4149 -0.0994 -0.1077 481HEX C6 1686 5.577 2.628 2.379 0.0973 -0.4393 0.4735 482HEX C1 1687 5.452 2.394 2.605 0.2294 -0.3542 -0.4047 482HEX C2 1688 5.392 2.366 2.742 -0.1569 -0.1936 -0.5409 482HEX C3 1689 5.314 2.235 2.760 -0.0186 -0.1944 0.0738 482HEX C4 1690 5.402 2.114 2.732 -0.1828 -0.2892 -0.0303 482HEX C5 1691 5.333 1.985 2.777 -0.2196 -0.1969 0.1761 482HEX C6 1692 5.417 1.860 2.748 -0.5262 -0.2880 -0.3168 483HEX C1 1693 3.096 2.643 2.553 -0.8141 0.1404 0.7874 483HEX C2 1694 3.072 2.492 2.566 0.0005 -0.0479 0.2073 483HEX C3 1695 3.172 2.421 2.474 -0.0460 0.1659 -0.0117 483HEX C4 1696 3.125 2.289 2.414 0.3136 0.0368 -0.0138 483HEX C5 1697 3.033 2.324 2.297 -0.1255 -0.3687 0.2069 483HEX C6 1698 2.997 2.213 2.197 0.1222 0.0473 -0.3447 484HEX C1 1699 3.484 2.552 2.740 -0.6825 -0.0330 0.1948 484HEX C2 1700 3.561 2.544 2.872 -0.4499 0.0441 0.0643 484HEX C3 1701 3.519 2.659 2.963 0.1177 0.0532 0.3215 484HEX C4 1702 3.558 2.796 2.908 -0.0658 0.0596 0.2077 484HEX C5 1703 3.518 2.899 3.014 -0.2811 0.1518 0.0390 484HEX C6 1704 3.571 0.024 2.984 0.1040 0.1177 0.5477 485HEX C1 1705 1.162 2.577 0.718 -0.0944 -0.0429 0.3848 485HEX C2 1706 1.149 2.572 0.566 0.3323 -0.0527 0.3470 485HEX C3 1707 1.035 2.653 0.505 0.2946 -0.2293 0.1835 485HEX C4 1708 1.040 2.647 0.352 0.5398 -0.1087 0.1879 485HEX C5 1709 0.914 2.713 0.298 0.2132 -0.6793 0.2503 485HEX C6 1710 0.900 2.705 0.145 -0.4456 -0.5103 0.2967 486HEX C1 1711 4.383 0.167 0.784 -0.8540 -0.4119 -0.3585 486HEX C2 1712 4.465 0.258 0.691 -0.1531 -0.3330 0.3307 486HEX C3 1713 4.372 0.340 0.602 0.3208 0.7996 0.8708 486HEX C4 1714 4.458 0.417 0.501 -0.4813 0.1671 -0.3070 486HEX C5 1715 4.382 0.524 0.423 -0.5528 -0.1769 -0.7211 486HEX C6 1716 4.349 0.635 0.524 -0.2404 -0.4694 -0.2918 487HEX C1 1717 4.160 0.709 1.851 0.2882 -0.5587 0.5464 487HEX C2 1718 4.299 0.775 1.851 -0.1262 0.3413 -0.1358 487HEX C3 1719 4.393 0.690 1.936 -0.2835 0.2794 -0.0226 487HEX C4 1720 4.539 0.728 1.910 -0.0690 0.0325 0.7975 487HEX C5 1721 4.593 0.837 2.002 -0.0719 0.3037 0.4782 487HEX C6 1722 4.744 0.854 1.981 -0.1037 0.1471 0.1193 488HEX C1 1723 4.070 2.170 0.495 0.6404 0.0042 0.1579 488HEX C2 1724 4.011 2.071 0.595 -0.0218 0.2644 0.0329 488HEX C3 1725 3.875 2.026 0.542 -0.1438 0.3634 0.2591 488HEX C4 1726 3.828 1.892 0.600 -0.2009 0.3510 0.1847 488HEX C5 1727 3.685 1.865 0.552 -0.2398 0.2726 0.3405 488HEX C6 1728 3.677 1.725 0.491 -0.7873 0.4628 -0.0296 489HEX C1 1729 3.310 2.278 1.591 0.9207 -0.6022 -0.3501 489HEX C2 1730 3.362 2.321 1.728 -0.4184 -0.2500 0.0580 489HEX C3 1731 3.373 2.194 1.813 0.1288 -0.0262 0.3223 489HEX C4 1732 3.422 2.226 1.955 0.1025 0.0816 0.3071 489HEX C5 1733 3.358 2.123 2.048 -0.0255 -0.1800 -0.0663 489HEX C6 1734 3.427 2.139 2.184 -0.1817 -0.2353 0.0194 490HEX C1 1735 4.174 2.177 1.057 0.1372 0.1850 0.0260 490HEX C2 1736 4.227 2.034 1.046 -0.1999 0.0824 -0.3049 490HEX C3 1737 4.347 2.016 1.140 -0.2572 0.5860 -0.1304 490HEX C4 1738 4.306 2.023 1.287 0.0369 0.1594 -0.0245 490HEX C5 1739 4.421 1.997 1.384 -0.0640 -0.5150 -0.0809 490HEX C6 1740 4.355 2.019 1.521 0.0319 -0.6130 -0.0192 491HEX C1 1741 1.158 2.040 2.012 0.5767 -0.1062 -0.5406 491HEX C2 1742 1.266 1.931 2.022 0.5557 -0.0829 -0.0812 491HEX C3 1743 1.264 1.839 1.900 0.2115 0.3799 -0.4286 491HEX C4 1744 1.361 1.725 1.931 0.5468 0.8130 0.1550 491HEX C5 1745 1.328 1.596 1.855 0.6388 0.7863 0.1599 491HEX C6 1746 1.446 1.500 1.868 -0.1359 -0.1205 0.5681 492HEX C1 1747 0.038 2.815 1.975 -0.3708 0.5100 0.3508 492HEX C2 1748 6.002 2.746 2.094 -0.2033 0.1690 0.2462 492HEX C3 1749 5.969 2.605 2.043 0.1430 0.1309 0.1231 492HEX C4 1750 5.857 2.536 2.121 0.0484 0.3692 0.2015 492HEX C5 1751 5.836 2.394 2.067 -0.6618 0.2906 0.6731 492HEX C6 1752 5.761 2.391 1.934 -0.1557 -0.4011 0.3939 493HEX C1 1753 5.333 2.142 2.302 -0.0922 0.1391 -0.1783 493HEX C2 1754 5.250 2.016 2.279 0.0902 -0.0776 0.3185 493HEX C3 1755 5.109 2.054 2.234 0.4238 -0.1149 -0.7880 493HEX C4 1756 5.023 1.929 2.218 0.3486 -0.1226 -0.3173 493HEX C5 1757 5.072 1.837 2.106 0.2342 -0.2450 -0.2674 493HEX C6 1758 4.964 1.734 2.073 -0.2949 0.1531 0.2083 494HEX C1 1759 3.152 0.411 2.148 -0.3976 -0.7089 0.8719 494HEX C2 1760 3.259 0.320 2.089 0.0656 0.2280 0.2408 494HEX C3 1761 3.239 0.304 1.938 -0.0839 0.2952 0.2537 494HEX C4 1762 3.347 0.239 1.851 -0.0284 0.2392 0.3642 494HEX C5 1763 3.305 0.092 1.839 0.1553 0.2425 -0.3414 494HEX C6 1764 3.394 0.001 1.755 -0.3413 -0.4821 -0.0910 495HEX C1 1765 0.175 0.969 2.141 0.3347 0.2705 0.1168 495HEX C2 1766 0.283 0.899 2.223 -0.2089 -0.2794 0.3735 495HEX C3 1767 0.405 0.987 2.254 -0.4547 0.1282 0.1957 495HEX C4 1768 0.521 0.908 2.315 -0.2586 0.5527 0.3696 495HEX C5 1769 0.626 1.009 2.363 0.1393 0.2805 0.0755 495HEX C6 1770 0.712 1.072 2.253 0.5192 -0.4038 -0.0273 496HEX C1 1771 3.218 1.121 0.982 -0.0093 0.3831 -0.8998 496HEX C2 1772 3.356 1.117 0.915 -0.0167 -0.4240 -0.8727 496HEX C3 1773 3.396 1.231 0.822 -0.0123 0.4257 0.1567 496HEX C4 1774 3.396 1.374 0.878 0.3126 0.2526 0.6022 496HEX C5 1775 3.445 1.480 0.780 -0.1991 0.1309 0.2064 496HEX C6 1776 3.456 1.612 0.858 0.4729 0.4020 -0.3305 497HEX C1 1777 5.455 0.742 0.747 -0.4891 0.4980 0.4350 497HEX C2 1778 5.387 0.643 0.842 -0.6426 -0.3183 -0.5069 497HEX C3 1779 5.271 0.700 0.924 -0.0718 0.3183 -0.1317 497HEX C4 1780 5.322 0.796 1.033 -0.7598 0.6494 -0.0964 497HEX C5 1781 5.220 0.799 1.147 -0.7213 -0.1828 -0.0278 497HEX C6 1782 5.204 0.670 1.227 -0.1564 -0.2528 -0.0179 498HEX C1 1783 5.200 2.851 1.036 -0.3204 0.2334 -0.5241 498HEX C2 1784 5.327 2.770 1.012 -0.4424 0.0799 -0.6498 498HEX C3 1785 5.292 2.645 0.931 -0.5489 -0.3252 0.0176 498HEX C4 1786 5.407 2.544 0.933 -0.3975 -0.1463 0.5631 498HEX C5 1787 5.388 2.457 0.809 -0.0740 -0.1614 0.5225 498HEX C6 1788 5.508 2.367 0.781 -0.5897 -0.5187 -0.6265 499HEX C1 1789 1.050 2.762 1.178 0.0854 -0.2142 0.0860 499HEX C2 1790 1.059 2.910 1.220 0.3173 -0.2491 0.1632 499HEX C3 1791 1.112 2.930 1.362 -0.1955 0.2488 0.2871 499HEX C4 1792 1.056 0.051 1.404 0.0559 0.4454 -0.0111 499HEX C5 1793 1.103 0.180 1.337 -0.4836 0.2932 -0.6964 499HEX C6 1794 1.042 0.308 1.396 -0.4938 -0.1692 0.3238 500HEX C1 1795 2.992 0.692 2.381 0.1730 0.2031 -0.0998 500HEX C2 1796 2.876 0.730 2.289 -0.3008 -0.1939 0.3241 500HEX C3 1797 2.909 0.854 2.205 0.5653 -0.4622 0.2515 500HEX C4 1798 2.868 0.973 2.292 -0.1294 0.0027 -0.6931 500HEX C5 1799 2.898 1.103 2.217 -0.9617 0.1635 -0.7575 500HEX C6 1800 2.880 1.220 2.314 0.5547 -0.3688 0.1986 501HEX C1 1801 3.544 1.477 1.385 0.0963 -0.3156 0.0122 501HEX C2 1802 3.525 1.385 1.505 -0.5060 -0.3701 -0.1217 501HEX C3 1803 3.375 1.389 1.537 -0.3652 -0.1726 0.5291 501HEX C4 1804 3.284 1.340 1.424 0.2541 0.0923 -0.0888 501HEX C5 1805 3.139 1.383 1.445 0.3318 0.3161 -0.0006 501HEX C6 1806 3.055 1.346 1.322 -0.0897 0.7083 0.1652 502HEX C1 1807 5.460 2.570 1.575 0.4207 -0.3514 0.1767 502HEX C2 1808 5.522 2.450 1.503 0.3494 -0.3646 0.1372 502HEX C3 1809 5.642 2.495 1.418 -0.1181 0.3923 -0.1358 502HEX C4 1810 5.715 2.382 1.346 0.0819 0.3448 0.1402 502HEX C5 1811 5.655 2.314 1.223 0.0958 -0.4281 0.5534 502HEX C6 1812 5.748 2.225 1.140 0.2830 0.6076 -0.3804 503HEX C1 1813 2.778 2.666 1.268 0.1865 -0.0670 -0.1793 503HEX C2 1814 2.853 2.613 1.146 0.1174 0.0903 -0.2908 503HEX C3 1815 2.925 2.730 1.078 -0.0716 0.3240 -0.0890 503HEX C4 1816 2.835 2.812 0.984 0.0502 0.0532 -0.4434 503HEX C5 1817 2.913 2.925 0.917 0.2962 0.3752 0.3742 503HEX C6 1818 2.953 0.032 1.000 -0.1456 0.6946 0.1216 504HEX C1 1819 5.521 2.712 0.075 -0.6120 0.3102 -0.1510 504HEX C2 1820 5.542 2.715 2.939 0.2917 0.1447 -0.0350 504HEX C3 1821 5.641 2.605 2.901 -0.2705 -0.3293 -0.1430 504HEX C4 1822 5.783 2.632 2.950 -0.4536 -0.1810 0.3059 504HEX C5 1823 5.890 2.556 2.873 0.0070 0.0397 0.7178 504HEX C6 1824 6.031 2.589 2.924 0.2073 -0.5024 0.5314 505HEX C1 1825 5.381 0.277 0.599 -0.1780 -0.2381 -0.2823 505HEX C2 1826 5.323 0.338 0.471 -0.0347 0.3626 -0.0643 505HEX C3 1827 5.402 0.457 0.416 -0.0427 0.5606 0.3502 505HEX C4 1828 5.384 0.466 0.265 0.0461 0.0754 0.3070 505HEX C5 1829 5.485 0.562 0.200 -0.5358 0.1352 -0.5257 505HEX C6 1830 5.626 0.504 0.188 -0.6163 -0.1591 -0.0851 506HEX C1 1831 3.906 1.310 1.272 -0.1673 0.4333 0.5344 506HEX C2 1832 4.033 1.313 1.359 0.1099 -0.1394 0.1581 506HEX C3 1833 4.140 1.222 1.297 0.5007 0.4577 -0.0544 506HEX C4 1834 4.110 1.072 1.300 -0.2182 0.5971 0.0505 506HEX C5 1835 4.086 0.999 1.432 -0.7240 0.2288 -0.2422 506HEX C6 1836 4.212 1.013 1.518 -0.5989 -0.4089 -0.3143 507HEX C1 1837 5.729 0.904 2.812 0.3002 -0.9781 0.0511 507HEX C2 1838 5.703 0.882 2.961 -0.3586 -0.3117 0.0390 507HEX C3 1839 5.573 0.959 2.989 -0.0079 0.3034 -0.0209 507HEX C4 1840 5.586 1.111 2.999 0.0078 0.3034 -0.0384 507HEX C5 1841 5.461 1.175 0.044 0.1116 -0.3662 0.9118 507HEX C6 1842 5.482 1.326 0.054 -0.1924 -0.2671 0.1348 508HEX C1 1843 4.211 2.198 2.997 0.1603 -0.0663 0.4507 508HEX C2 1844 4.221 2.061 2.931 0.4589 0.1765 -0.0175 508HEX C3 1845 4.359 2.042 2.869 0.2201 0.3362 -0.6001 508HEX C4 1846 4.437 1.967 2.976 -0.5301 0.2209 -0.1264 508HEX C5 1847 4.413 1.816 2.975 0.2845 0.0844 -0.1258 508HEX C6 1848 4.482 1.729 0.065 0.4769 0.0245 -0.3013 509HEX C1 1849 0.091 0.190 0.722 -0.1936 -0.4236 0.0520 509HEX C2 1850 5.974 0.176 0.760 -0.1345 -0.4847 0.2627 509HEX C3 1851 5.884 0.279 0.691 -0.2710 -0.7469 0.0427 509HEX C4 1852 5.880 0.273 0.539 -0.0290 0.3445 -0.0165 509HEX C5 1853 5.808 0.147 0.490 0.0396 0.1799 0.3071 509HEX C6 1854 5.746 0.145 0.350 0.1976 -0.0532 0.2392 510HEX C1 1855 3.409 2.487 0.271 -0.0553 0.0475 0.2568 510HEX C2 1856 3.307 2.406 0.351 -0.0425 -0.0086 0.2166 510HEX C3 1857 3.250 2.500 0.457 0.0738 0.0147 0.2588 510HEX C4 1858 3.339 2.502 0.582 0.2290 -0.1173 0.1495 510HEX C5 1859 3.275 2.601 0.679 0.2422 0.0427 -0.0035 510HEX C6 1860 3.350 2.611 0.812 0.5885 0.4194 -0.2232 511HEX C1 1861 0.124 2.943 0.500 -0.0440 -0.6131 0.0751 511HEX C2 1862 0.250 2.868 0.456 0.0551 -0.7961 0.6653 511HEX C3 1863 0.262 2.871 0.304 0.3800 -0.3085 0.6999 511HEX C4 1864 0.377 2.789 0.244 0.3643 0.2238 -0.0858 511HEX C5 1865 0.406 2.833 0.101 0.1156 0.5947 -0.0250 511HEX C6 1866 0.496 2.735 0.025 -0.1088 0.2244 0.1831 512HEX C1 1867 0.979 1.183 2.493 0.2400 0.0206 0.0198 512HEX C2 1868 1.032 1.081 2.594 0.1133 -0.1021 -0.0367 512HEX C3 1869 1.108 0.967 2.526 0.3634 0.0167 0.0408 512HEX C4 1870 1.153 0.862 2.628 0.1785 0.4539 0.5765 512HEX C5 1871 1.145 0.738 2.538 -0.2797 0.6268 0.3737 512HEX C6 1872 1.268 0.736 2.446 0.0264 0.2984 0.7876 513HEX C1 1873 3.333 0.439 0.288 -0.1550 -0.1875 0.1807 513HEX C2 1874 3.305 0.475 0.434 0.8019 -0.0989 0.3516 513HEX C3 1875 3.219 0.369 0.504 0.0101 0.3678 0.1010 513HEX C4 1876 3.298 0.252 0.562 0.0600 0.3159 -0.0705 513HEX C5 1877 3.322 0.238 0.713 -0.1074 -0.0425 -0.0762 513HEX C6 1878 3.181 0.240 0.772 -0.2355 0.2534 -0.3857 514HEX C1 1879 4.307 1.365 2.256 -0.3717 -0.7754 0.2161 514HEX C2 1880 4.177 1.419 2.316 -0.3781 -0.6516 0.0929 514HEX C3 1881 4.204 1.491 2.449 0.0437 0.1498 -0.4153 514HEX C4 1882 4.076 1.536 2.520 0.0492 -0.0924 -0.2491 514HEX C5 1883 4.123 1.615 2.642 0.2337 0.6538 -0.7924 514HEX C6 1884 4.002 1.651 2.730 0.7092 0.4203 -0.0308 515HEX C1 1885 4.400 0.644 2.335 0.6160 0.4047 -0.4701 515HEX C2 1886 4.480 0.662 2.464 -0.0327 -0.0638 0.0025 515HEX C3 1887 4.526 0.808 2.466 0.0872 -0.0973 -0.2728 515HEX C4 1888 4.571 0.864 2.601 -0.3333 -0.3324 -0.0308 515HEX C5 1889 4.565 1.016 2.618 0.2437 -0.3563 0.3853 515HEX C6 1890 4.644 1.098 2.516 0.0749 -0.1035 0.4565 516HEX C1 1891 3.274 1.679 2.219 0.0807 -0.2233 -0.3262 516HEX C2 1892 3.212 1.599 2.334 -0.0607 0.2612 -0.0613 516HEX C3 1893 3.304 1.619 2.455 0.0717 -0.3092 -0.0634 516HEX C4 1894 3.288 1.760 2.513 0.1808 -0.3019 -0.0505 516HEX C5 1895 3.348 1.797 2.648 0.0841 -0.0211 -0.0843 516HEX C6 1896 3.501 1.797 2.661 0.0894 -0.0599 -0.1521 517HEX C1 1897 3.781 1.818 2.201 0.0220 0.0455 -0.0856 517HEX C2 1898 3.777 1.712 2.311 0.0317 0.1896 0.0525 517HEX C3 1899 3.715 1.584 2.257 0.0648 0.1105 0.2013 517HEX C4 1900 3.685 1.480 2.366 -0.4554 -0.2040 -0.2340 517HEX C5 1901 3.607 1.359 2.315 -1.1630 0.0674 0.1991 517HEX C6 1902 3.691 1.267 2.227 -0.5055 0.1373 0.7478 518HEX C1 1903 4.749 0.046 0.090 0.2482 -0.0572 -0.4403 518HEX C2 1904 4.857 0.136 0.151 0.3779 -0.0879 -0.6255 518HEX C3 1905 4.992 0.063 0.153 0.1843 -0.4368 0.1675 518HEX C4 1906 5.103 0.164 0.178 -0.0607 -0.0673 -0.2193 518HEX C5 1907 5.240 0.099 0.160 0.0480 0.0328 0.2127 518HEX C6 1908 5.262 2.993 0.251 0.5719 -0.0134 0.0323 519HEX C1 1909 4.355 1.756 0.442 -0.8088 -0.1354 -0.5621 519HEX C2 1910 4.367 1.611 0.490 -0.0022 0.2400 0.4067 519HEX C3 1911 4.253 1.518 0.449 0.1442 0.4522 -0.5015 519HEX C4 1912 4.118 1.577 0.487 0.3689 0.6466 0.0093 519HEX C5 1913 3.994 1.496 0.446 0.5362 0.3325 0.1259 519HEX C6 1914 3.968 1.372 0.532 0.1832 0.1848 -0.1929 520HEX C1 1915 3.866 2.316 0.835 0.1027 -0.1411 -0.8174 520HEX C2 1916 3.737 2.393 0.803 0.0186 -0.2128 -0.6497 520HEX C3 1917 3.767 2.492 0.691 0.0869 0.3324 -0.1534 520HEX C4 1918 3.760 2.417 0.558 0.5761 0.0098 -0.0018 520HEX C5 1919 3.779 2.527 0.453 0.0135 0.0617 -0.0510 520HEX C6 1920 3.825 2.456 0.326 -0.1600 -0.4855 0.1875 521HEX C1 1921 5.992 2.405 0.370 0.0685 -0.0844 0.2540 521HEX C2 1922 0.081 2.326 0.422 0.1959 0.0628 0.1852 521HEX C3 1923 0.176 2.301 0.305 0.0074 -0.2234 0.0934 521HEX C4 1924 0.317 2.335 0.355 -0.0955 0.2875 0.0417 521HEX C5 1925 0.412 2.330 0.236 0.4134 0.0742 0.4536 521HEX C6 1926 0.536 2.419 0.236 0.4755 -0.0082 -0.0020 522HEX C1 1927 3.785 0.325 2.971 -0.0374 0.8714 -0.5587 522HEX C2 1928 3.841 0.416 0.066 0.1068 0.0991 0.0177 522HEX C3 1929 3.722 0.480 0.138 -0.1795 -0.3310 -0.0707 522HEX C4 1930 3.781 0.577 0.241 -0.2900 -0.1812 -0.1499 522HEX C5 1931 3.686 0.674 0.312 0.6853 0.3873 0.3969 522HEX C6 1932 3.742 0.728 0.444 -0.3519 0.5279 0.7868 523HEX C1 1933 3.854 0.660 1.254 0.1053 -0.7368 0.1047 523HEX C2 1934 3.985 0.581 1.254 0.1141 -0.7259 -0.5328 523HEX C3 1935 4.071 0.610 1.131 -0.6465 0.5457 -0.7928 523HEX C4 1936 4.183 0.507 1.116 -0.9879 -0.0703 0.7018 523HEX C5 1937 4.145 0.366 1.069 0.1031 0.0299 -0.5421 523HEX C6 1938 4.061 0.348 0.943 -0.3703 -0.2064 -0.1964 524HEX C1 1939 3.473 2.889 0.470 0.2020 -0.1439 -0.1963 524HEX C2 1940 3.584 2.888 0.576 0.1159 0.4763 -0.0957 524HEX C3 1941 3.556 2.965 0.705 -0.2962 -0.0426 0.1297 524HEX C4 1942 3.652 2.915 0.813 -0.2309 -0.2644 -0.0308 524HEX C5 1943 3.798 2.950 0.780 -0.2912 -0.0056 -0.0242 524HEX C6 1944 3.816 0.086 0.772 -0.5422 0.0646 0.6122 525HEX C1 1945 2.926 2.300 0.582 0.2961 -0.5452 -0.1790 525HEX C2 1946 2.819 2.191 0.566 -0.2109 -0.0609 -0.1272 525HEX C3 1947 2.826 2.085 0.675 0.0186 -0.3812 -0.4504 525HEX C4 1948 2.789 2.155 0.806 0.6513 -0.1606 -0.3896 525HEX C5 1949 2.809 2.064 0.927 0.6557 0.0620 -0.2201 525HEX C6 1950 2.914 2.130 1.016 0.2167 -0.1447 0.4575 526HEX C1 1951 0.272 0.448 2.858 -0.2817 0.0173 -0.0658 526HEX C2 1952 0.189 0.409 2.735 0.0890 -0.3804 -0.1912 526HEX C3 1953 0.254 0.312 2.636 0.0447 -0.2814 -0.3182 526HEX C4 1954 0.203 0.327 2.493 -0.1536 0.0227 -0.2164 526HEX C5 1955 0.237 0.460 2.426 1.0134 -0.2724 -0.2211 526HEX C6 1956 0.196 0.462 2.279 -0.4856 -0.2084 0.1891 527HEX C1 1957 0.026 0.075 1.229 0.6696 0.2484 -0.0319 527HEX C2 1958 0.101 0.078 1.363 0.5189 -0.2635 0.0661 527HEX C3 1959 0.033 0.162 1.472 0.1883 -0.1890 -0.1943 527HEX C4 1960 0.095 0.137 1.610 -0.2008 0.1595 0.0439 527HEX C5 1961 0.077 0.238 1.724 -0.7946 0.2093 -0.0925 527HEX C6 1962 0.114 0.181 1.861 0.0704 -0.4384 -0.5894 528HEX C1 1963 5.927 1.947 2.860 -0.5204 -0.3826 0.1247 528HEX C2 1964 5.801 2.026 2.894 -0.4737 -0.4585 0.4698 528HEX C3 1965 5.822 2.089 0.017 0.1503 -0.3354 0.3202 528HEX C4 1966 5.702 2.180 0.041 -0.0374 -0.4781 -0.0700 528HEX C5 1967 5.692 2.245 0.179 -0.2224 -0.0917 -0.2627 528HEX C6 1968 5.572 2.339 0.177 0.2090 0.4623 -0.6832 529HEX C1 1969 5.827 2.793 0.320 0.0427 -0.5672 0.0570 529HEX C2 1970 5.708 2.730 0.392 -0.1690 -0.2965 -0.0566 529HEX C3 1971 5.616 2.838 0.450 0.0578 -0.2856 0.2863 529HEX C4 1972 5.496 2.769 0.514 -0.6159 -0.0122 -0.6596 529HEX C5 1973 5.408 2.886 0.559 0.1637 0.3264 0.0020 529HEX C6 1974 5.289 2.859 0.651 0.2154 0.1980 0.0310 530HEX C1 1975 3.056 0.543 0.887 0.1427 -0.2177 -0.0037 530HEX C2 1976 3.195 0.599 0.920 0.1473 -0.4501 0.3839 530HEX C3 1977 3.232 0.725 0.841 0.3889 -0.5465 0.3439 530HEX C4 1978 3.274 0.696 0.697 -0.1060 0.0517 0.0764 530HEX C5 1979 3.291 0.832 0.628 -0.2077 0.4189 0.7606 530HEX C6 1980 3.162 0.886 0.566 0.0515 0.4897 0.2746 531HEX C1 1981 5.177 0.077 1.970 -0.4381 0.3313 0.4909 531HEX C2 1982 5.151 0.210 1.899 0.8158 0.5171 0.3544 531HEX C3 1983 5.013 0.262 1.940 0.5077 0.1052 -0.1433 531HEX C4 1984 4.993 0.412 1.921 -0.5246 0.0329 0.2892 531HEX C5 1985 4.872 0.463 2.000 -0.4883 -0.0555 0.4018 531HEX C6 1986 4.888 0.482 2.151 -0.3807 0.3182 0.3438 532HEX C1 1987 3.124 0.321 1.575 -0.2541 0.3977 -0.4677 532HEX C2 1988 3.030 0.203 1.600 0.5617 -0.1911 -0.1658 532HEX C3 1989 3.071 0.089 1.506 -0.2103 0.0478 -0.7962 532HEX C4 1990 2.988 2.991 1.566 -0.1340 0.3336 -0.1501 532HEX C5 1991 3.050 2.872 1.493 -0.4028 0.1025 -0.0036 532HEX C6 1992 3.004 2.730 1.526 0.7363 -0.2530 0.1149 533HEX C1 1993 0.543 2.397 2.282 0.5824 0.0208 0.2849 533HEX C2 1994 0.460 2.486 2.190 0.2568 -0.3345 0.2317 533HEX C3 1995 0.476 2.634 2.226 -0.4054 -0.2640 0.2463 533HEX C4 1996 0.412 2.729 2.125 -0.0304 -0.2313 0.0355 533HEX C5 1997 0.466 2.872 2.128 0.3658 -0.3751 -0.3109 533HEX C6 1998 0.400 2.961 2.022 -0.3177 -0.5512 -0.0375 534HEX C1 1999 3.269 0.037 2.586 0.0932 -0.0778 0.0622 534HEX C2 2000 3.212 2.990 2.713 -0.2937 -0.2308 -0.1852 534HEX C3 2001 3.081 0.046 2.749 -0.0068 0.0839 0.2513 534HEX C4 2002 2.956 2.985 2.704 0.1660 -0.1272 0.1262 534HEX C5 2003 2.818 0.037 2.709 -0.0885 -0.6560 0.2765 534HEX C6 2004 2.784 0.074 2.853 0.1737 -0.5583 0.3141 535HEX C1 2005 4.703 2.976 1.444 0.4494 -0.6572 0.1935 535HEX C2 2006 4.652 2.996 1.301 0.0242 -0.3976 0.3791 535HEX C3 2007 4.746 2.939 1.195 -0.2851 -0.0189 -0.1014 535HEX C4 2008 4.674 2.937 1.060 -0.2988 -0.7641 -0.0878 535HEX C5 2009 4.738 2.833 0.968 0.3975 -0.0943 -0.3757 535HEX C6 2010 4.641 2.791 0.857 -0.0435 -1.2304 0.4239 536HEX C1 2011 1.317 2.923 0.394 -0.5648 -0.0022 0.0952 536HEX C2 2012 1.277 3.010 0.512 0.3618 -0.0974 0.4861 536HEX C3 2013 1.351 2.970 0.640 0.4420 0.2884 0.5626 536HEX C4 2014 1.321 0.026 0.772 -0.0109 -0.0891 0.6655 536HEX C5 2015 1.408 2.991 0.888 0.3050 -0.1058 0.4242 536HEX C6 2016 1.370 2.848 0.926 -0.3727 -0.0957 -0.1977 537HEX C1 2017 4.017 3.007 2.938 0.0209 -0.4067 0.7409 537HEX C2 2018 4.157 0.024 2.884 -0.4890 0.4259 -0.0910 537HEX C3 2019 4.179 0.042 2.733 0.1912 0.1077 -0.0320 537HEX C4 2020 4.077 0.137 2.670 -0.2822 -0.3327 0.0649 537HEX C5 2021 4.068 0.276 2.734 -0.1046 -0.2447 -0.1001 537HEX C6 2022 3.966 0.357 2.653 0.0331 0.0227 -0.0062 538HEX C1 2023 0.575 0.521 2.213 -0.0433 -0.0115 0.2279 538HEX C2 2024 0.723 0.514 2.172 -0.3234 -0.0740 -0.8035 538HEX C3 2025 0.772 0.369 2.165 -0.5329 -0.1909 0.0042 538HEX C4 2026 0.759 0.290 2.295 -0.1388 0.1325 0.2427 538HEX C5 2027 0.881 0.282 2.387 0.0382 0.3289 0.0240 538HEX C6 2028 0.859 0.177 2.495 0.0512 0.1424 -0.1544 539HEX C1 2029 3.101 1.590 2.927 -0.0911 -0.0668 -0.1737 539HEX C2 2030 3.155 1.517 2.803 0.9205 0.5128 -0.0827 539HEX C3 2031 3.206 1.376 2.832 -0.1496 0.1582 0.1069 539HEX C4 2032 3.099 1.268 2.852 0.0332 -0.1499 -0.5327 539HEX C5 2033 3.155 1.129 2.883 0.1430 0.0496 0.1935 539HEX C6 2034 3.042 1.055 2.955 0.4455 -0.2737 0.3404 540HEX C1 2035 5.642 1.533 0.398 0.5904 -0.0657 0.3039 540HEX C2 2036 5.593 1.391 0.430 -0.1914 0.1648 0.1393 540HEX C3 2037 5.707 1.294 0.400 -0.1892 0.2363 -0.0850 540HEX C4 2038 5.660 1.149 0.415 0.3945 0.0731 0.1885 540HEX C5 2039 5.767 1.051 0.366 0.0505 0.0886 -0.5994 540HEX C6 2040 5.714 0.907 0.367 -0.5455 0.3034 -0.7029 541HEX C1 2041 0.752 0.270 1.555 0.1399 0.0167 -0.6787 541HEX C2 2042 0.625 0.322 1.623 0.8461 0.7014 0.1367 541HEX C3 2043 0.525 0.368 1.516 0.5185 0.2718 0.2566 541HEX C4 2044 0.422 0.455 1.588 0.3426 -0.0891 0.4439 541HEX C5 2045 0.466 0.599 1.610 -0.0419 0.1172 -0.1105 541HEX C6 2046 0.504 0.688 1.491 -0.2519 0.6053 0.1833 542HEX C1 2047 0.132 2.402 2.421 -0.0137 -0.3952 0.3255 542HEX C2 2048 0.020 2.432 2.522 -0.2674 -0.1225 -0.0363 542HEX C3 2049 6.003 2.308 2.599 0.1848 -0.3579 -0.1296 542HEX C4 2050 5.928 2.219 2.500 -0.5338 0.1722 -0.0660 542HEX C5 2051 5.791 2.264 2.449 -0.2391 0.1645 -0.8761 542HEX C6 2052 5.737 2.143 2.371 0.5530 -0.8774 0.1520 543HEX C1 2053 4.953 0.622 0.686 0.2867 0.4001 0.2854 543HEX C2 2054 5.036 0.689 0.576 0.5841 0.1107 0.3342 543HEX C3 2055 5.022 0.619 0.440 0.5976 0.1679 0.3036 543HEX C4 2056 4.878 0.617 0.391 0.5784 0.3554 0.3500 543HEX C5 2057 4.872 0.555 0.252 0.1633 0.2872 0.3965 543HEX C6 2058 4.734 0.568 0.187 0.5818 -0.2784 -0.6258 544HEX C1 2059 0.856 2.716 2.259 0.7759 0.0461 0.4799 544HEX C2 2060 0.940 2.602 2.202 0.5117 -0.0677 0.3140 544HEX C3 2061 0.943 2.499 2.316 -0.1012 0.0422 0.4316 544HEX C4 2062 1.043 2.386 2.290 -0.0304 0.1484 0.2335 544HEX C5 2063 1.022 2.275 2.393 0.0682 -0.2076 -0.1271 544HEX C6 2064 1.135 2.172 2.392 0.4193 0.1687 0.3338 545HEX C1 2065 0.054 0.685 1.477 -0.1616 -0.2720 0.3953 545HEX C2 2066 0.037 0.826 1.533 -0.4155 -0.2199 0.1842 545HEX C3 2067 5.966 0.833 1.647 -0.1104 0.4998 0.4167 545HEX C4 2068 6.009 0.753 1.770 0.0239 0.3337 0.2611 545HEX C5 2069 0.118 0.788 1.822 -0.0123 0.1678 0.4705 545HEX C6 2070 0.194 0.657 1.848 0.1692 0.0904 -0.4102 546HEX C1 2071 5.557 1.498 1.348 0.0327 -0.0361 -0.0641 546HEX C2 2072 5.508 1.378 1.266 0.1470 -0.0939 -0.0478 546HEX C3 2073 5.529 1.387 1.115 -0.2087 -0.4283 -0.1199 546HEX C4 2074 5.482 1.257 1.050 0.3621 -0.6113 -0.1736 546HEX C5 2075 5.465 1.278 0.900 0.4675 -0.0117 -0.1040 546HEX C6 2076 5.498 1.163 0.805 -0.2498 0.0422 -0.4285 547HEX C1 2077 5.656 0.095 3.012 -0.1292 -0.1961 -0.6053 547HEX C2 2078 5.783 0.013 2.992 0.2961 0.1616 0.5818 547HEX C3 2079 5.902 0.082 0.044 0.3523 0.3794 0.2576 547HEX C4 2080 0.004 0.016 0.005 0.1231 -0.1331 0.3495 547HEX C5 2081 0.069 0.089 2.903 -0.4817 0.0213 0.1087 547HEX C6 2082 0.214 0.051 2.877 -0.5381 0.0687 -0.2801 548HEX C1 2083 4.552 0.269 2.261 -0.3727 -0.2123 -0.1954 548HEX C2 2084 4.497 0.316 2.126 0.4947 0.2490 -0.3986 548HEX C3 2085 4.350 0.273 2.122 0.3928 0.5513 0.0076 548HEX C4 2086 4.269 0.333 2.007 -0.2608 -0.0171 0.1647 548HEX C5 2087 4.126 0.279 2.010 -0.1638 -0.2986 -0.1516 548HEX C6 2088 4.042 0.332 2.127 -0.4708 0.5937 -0.7587 549HEX C1 2089 5.012 0.095 0.564 0.2270 -0.2143 -0.4403 549HEX C2 2090 4.874 0.149 0.602 0.5102 0.0540 0.2271 549HEX C3 2091 4.876 0.244 0.722 0.4377 0.1303 0.1687 549HEX C4 2092 4.925 0.186 0.855 0.1083 0.3253 0.3762 549HEX C5 2093 4.921 0.290 0.967 -0.0794 0.3102 0.3845 549HEX C6 2094 4.794 0.286 1.053 -0.4387 0.7582 -0.1148 550HEX C1 2095 4.273 2.968 1.825 0.3657 -0.3065 -0.2897 550HEX C2 2096 4.154 2.877 1.855 0.0137 0.3151 0.2293 550HEX C3 2097 4.025 2.950 1.893 0.0074 0.3655 0.1132 550HEX C4 2098 3.929 2.854 1.963 -0.0766 0.0044 -0.4905 550HEX C5 2099 3.796 2.923 1.993 0.1742 0.1393 0.3352 550HEX C6 2100 3.788 0.027 2.089 0.1213 0.3011 0.1308 551HEX C1 2101 4.960 0.256 2.764 -0.1782 0.5624 0.9558 551HEX C2 2102 5.111 0.261 2.789 0.1450 -0.1458 -0.7554 551HEX C3 2103 5.151 0.408 2.799 0.2368 -0.2064 -0.2327 551HEX C4 2104 5.295 0.424 2.748 0.1180 0.0435 -0.4926 551HEX C5 2105 5.326 0.573 2.733 0.6088 0.0176 0.2171 551HEX C6 2106 5.457 0.611 2.664 0.5067 0.0434 0.0374 552HEX C1 2107 0.529 3.000 2.563 0.1682 0.5726 -0.4667 552HEX C2 2108 0.639 2.915 2.626 -0.3020 0.4060 0.1428 552HEX C3 2109 0.637 2.767 2.585 0.0730 0.5059 -0.2458 552HEX C4 2110 0.504 2.698 2.614 0.5518 -0.3000 0.0742 552HEX C5 2111 0.506 2.546 2.598 -0.2636 -0.3139 0.0381 552HEX C6 2112 0.601 2.452 2.672 0.3469 0.0281 -0.3019 553HEX C1 2113 4.248 2.472 0.311 0.3301 0.2074 0.0052 553HEX C2 2114 4.151 2.529 0.207 0.1678 -0.1687 -0.0519 553HEX C3 2115 4.214 2.534 0.067 0.8584 0.0955 0.2628 553HEX C4 2116 4.129 2.620 2.988 0.1229 -0.0431 0.7872 553HEX C5 2117 4.188 2.595 2.849 0.3964 0.6583 0.7723 553HEX C6 2118 4.328 2.657 2.843 0.4574 0.4445 -0.1401 554HEX C1 2119 5.308 0.704 2.180 0.2572 -0.1433 0.1782 554HEX C2 2120 5.359 0.562 2.210 0.0513 -0.1583 0.4605 554HEX C3 2121 5.282 0.506 2.329 -0.3585 -0.1333 0.2099 554HEX C4 2122 5.306 0.354 2.329 -0.0707 -0.0885 -0.1466 554HEX C5 2123 5.442 0.297 2.368 -0.0735 -0.3601 -0.5290 554HEX C6 2124 5.463 0.150 2.330 0.3015 -0.5402 0.3364 555HEX C1 2125 0.245 2.321 2.914 0.0562 -0.3925 -0.4447 555HEX C2 2126 0.313 2.248 2.798 0.7677 -0.4445 -0.0013 555HEX C3 2127 0.236 2.118 2.772 0.0911 -0.0781 0.1641 555HEX C4 2128 0.335 2.026 2.702 0.0184 0.2359 -0.3576 555HEX C5 2129 0.271 1.890 2.674 0.2291 0.0553 0.0315 555HEX C6 2130 0.387 1.796 2.640 0.0724 -0.2406 0.3028 556HEX C1 2131 4.621 0.787 0.807 0.3205 -0.1621 -0.0294 556HEX C2 2132 4.536 0.712 0.909 0.5380 -0.4508 -0.0568 556HEX C3 2133 4.493 0.787 1.036 0.8181 -0.5175 0.0765 556HEX C4 2134 4.616 0.826 1.118 0.4940 0.3069 0.1781 556HEX C5 2135 4.583 0.920 1.234 0.5108 0.1558 0.3070 556HEX C6 2136 4.471 0.867 1.324 0.7898 -0.4250 0.3157 557HEX C1 2137 1.291 0.443 2.167 0.6107 -0.4116 0.0322 557HEX C2 2138 1.213 0.336 2.091 -0.3217 0.1501 0.1878 557HEX C3 2139 1.283 0.258 1.980 -0.0431 0.1308 0.3778 557HEX C4 2140 1.198 0.136 1.946 -0.1183 0.3484 -0.2286 557HEX C5 2141 1.065 0.177 1.883 -0.2636 0.0423 -0.1256 557HEX C6 2142 0.988 0.058 1.825 0.0160 0.0110 -0.4345 558HEX C1 2143 5.228 1.293 1.773 0.2006 -0.0906 0.4676 558HEX C2 2144 5.337 1.398 1.748 0.2210 -0.1113 0.4711 558HEX C3 2145 5.476 1.334 1.737 0.0573 -0.2978 -0.6011 558HEX C4 2146 5.591 1.434 1.728 -0.0272 -0.1977 -0.5700 558HEX C5 2147 5.717 1.350 1.701 0.2145 0.3054 -1.0317 558HEX C6 2148 5.842 1.435 1.679 0.5738 0.0154 -0.1775 559HEX C1 2149 0.260 1.444 2.949 0.0425 -0.2417 0.4035 559HEX C2 2150 0.288 1.350 2.832 -0.2907 0.1603 -0.0023 559HEX C3 2151 0.327 1.432 2.709 0.3138 -0.0422 0.0538 559HEX C4 2152 0.346 1.350 2.581 0.2965 0.1534 -0.0744 559HEX C5 2153 0.391 1.450 2.474 -0.0874 0.0975 -0.2891 559HEX C6 2154 0.447 1.379 2.350 -0.0253 -0.7658 0.2226 560HEX C1 2155 0.368 1.410 0.397 0.5357 0.4823 0.3654 560HEX C2 2156 0.267 1.297 0.419 0.5926 0.2537 -0.5392 560HEX C3 2157 0.307 1.205 0.534 0.2703 0.1974 -0.4709 560HEX C4 2158 0.241 1.068 0.516 -0.3998 0.4839 -0.2166 560HEX C5 2159 0.093 1.057 0.552 -0.2720 -0.1951 0.1100 560HEX C6 2160 0.029 0.926 0.505 -0.6352 0.3797 -1.0306 561HEX C1 2161 0.305 2.728 1.215 0.4851 -0.2000 -0.6122 561HEX C2 2162 0.295 2.586 1.160 0.2952 -0.3272 -0.2426 561HEX C3 2163 0.318 2.481 1.270 -0.1787 -0.0873 0.0902 561HEX C4 2164 0.446 2.490 1.352 0.0584 0.7827 -0.3689 561HEX C5 2165 0.565 2.467 1.258 0.2618 -0.2920 0.1401 561HEX C6 2166 0.686 2.514 1.339 0.7383 -0.3094 -0.5530 562HEX C1 2167 0.892 0.842 0.270 0.1261 -0.0790 -0.6652 562HEX C2 2168 1.016 0.903 0.204 0.3124 0.0353 -0.2099 562HEX C3 2169 0.990 0.970 0.069 0.3581 0.0568 -0.2081 562HEX C4 2170 1.118 1.050 0.043 0.4868 -0.0682 0.0360 562HEX C5 2171 1.102 1.168 2.962 0.0808 0.1393 0.3528 562HEX C6 2172 0.990 1.261 3.008 0.0570 0.5820 -0.5725 563HEX C1 2173 0.488 1.377 1.800 -0.1539 -0.3812 -0.2042 563HEX C2 2174 0.453 1.424 1.941 -0.8412 -0.1240 -0.4558 563HEX C3 2175 0.328 1.364 2.006 -0.5704 0.3823 0.5545 563HEX C4 2176 0.199 1.380 1.927 -0.3271 0.3156 0.1422 563HEX C5 2177 0.083 1.296 1.981 -0.2101 -0.1345 -0.2900 563HEX C6 2178 6.027 1.362 2.089 -0.2292 -0.8672 0.1444 564HEX C1 2179 4.303 2.085 2.230 -0.6556 0.3079 0.1837 564HEX C2 2180 4.323 2.228 2.282 0.8002 0.1379 0.1401 564HEX C3 2181 4.335 2.224 2.435 0.2936 -0.0447 0.1790 564HEX C4 2182 4.356 2.367 2.485 -0.3762 0.0659 0.1487 564HEX C5 2183 4.422 2.374 2.623 -0.2179 -1.2340 0.1504 564HEX C6 2184 4.552 2.295 2.639 0.6882 0.1737 -0.0831 565HEX C1 2185 0.455 1.084 0.870 0.4590 -0.5103 -0.4958 565HEX C2 2186 0.368 1.121 0.991 0.3096 0.1721 -0.8058 565HEX C3 2187 0.273 1.239 0.968 0.3257 0.3587 0.0686 565HEX C4 2188 0.340 1.374 0.944 0.5461 0.2254 -0.0651 565HEX C5 2189 0.261 1.488 1.007 -0.0105 -0.0947 -0.1791 565HEX C6 2190 0.322 1.616 0.949 -0.6059 0.3893 0.2397 566HEX C1 2191 0.735 1.076 1.428 -0.7071 0.2765 0.1083 566HEX C2 2192 0.746 1.119 1.575 -0.1921 0.3087 0.0628 566HEX C3 2193 0.643 1.038 1.654 -0.6382 0.5929 -0.2156 566HEX C4 2194 0.684 1.063 1.800 0.2105 -0.1153 -0.3232 566HEX C5 2195 0.636 0.955 1.897 0.0243 -0.0082 -0.2956 566HEX C6 2196 0.483 0.952 1.900 0.0344 -0.2614 0.0669 567HEX C1 2197 1.055 0.565 0.533 0.2660 -0.1154 -0.0433 567HEX C2 2198 1.139 0.520 0.652 -0.1183 0.3587 0.4128 567HEX C3 2199 1.070 0.539 0.787 0.0296 0.2843 0.5002 567HEX C4 2200 1.158 0.477 0.896 0.2074 0.0541 0.2258 567HEX C5 2201 1.127 0.535 1.034 -0.2617 0.4721 -0.0526 567HEX C6 2202 1.219 0.466 1.134 -0.4532 0.3093 0.0133 568HEX C1 2203 3.541 1.120 2.788 0.6651 0.8568 -0.5382 568HEX C2 2204 3.547 1.107 2.636 -0.1278 -0.1518 -0.4951 568HEX C3 2205 3.692 1.098 2.588 0.0542 -0.0921 0.0446 568HEX C4 2206 3.772 0.980 2.643 0.4320 -0.1986 -0.7302 568HEX C5 2207 3.921 1.008 2.622 0.3839 0.5314 -0.1203 568HEX C6 2208 3.993 0.880 2.664 -0.4404 0.0208 -0.2350 569HEX C1 2209 0.348 1.766 0.139 0.3961 0.5566 -0.1932 569HEX C2 2210 0.233 1.867 0.140 -0.2403 -0.1617 0.2739 569HEX C3 2211 0.103 1.787 0.140 0.0128 -0.5803 -0.1198 569HEX C4 2212 0.061 1.772 0.286 0.0562 -0.7180 -0.1214 569HEX C5 2213 6.021 1.642 0.323 0.2468 -0.6614 0.4493 569HEX C6 2214 6.014 1.616 0.474 0.4513 0.0940 0.5939 570HEX C1 2215 5.724 1.807 2.540 0.0593 -0.3245 0.4365 570HEX C2 2216 5.753 1.781 2.392 0.1160 0.3625 0.3223 570HEX C3 2217 5.821 1.644 2.380 0.0083 0.2847 0.5836 570HEX C4 2218 5.969 1.636 2.416 0.1807 0.3047 -0.1067 570HEX C5 2219 0.012 1.706 2.301 0.2535 -0.1174 -0.3225 570HEX C6 2220 0.163 1.707 2.326 0.1815 -0.7159 0.1725 571HEX C1 2221 1.287 2.163 0.205 0.1964 0.0922 -0.5435 571HEX C2 2222 1.174 2.074 0.152 0.3202 -0.5352 0.2238 571HEX C3 2223 1.161 2.070 3.015 0.4627 0.6871 0.1698 571HEX C4 2224 1.283 2.001 2.953 0.1795 0.2382 0.1089 571HEX C5 2225 1.264 1.947 2.811 -0.2473 -0.1471 0.3110 571HEX C6 2226 1.259 2.059 2.707 0.5439 -0.1723 0.2439 572HEX C1 2227 4.317 2.618 1.580 0.1779 0.1799 0.3938 572HEX C2 2228 4.379 2.481 1.548 0.4312 0.3893 -0.0183 572HEX C3 2229 4.508 2.465 1.629 0.0857 -0.2068 0.4168 572HEX C4 2230 4.614 2.567 1.589 0.0822 -0.4254 -0.1588 572HEX C5 2231 4.726 2.538 1.689 -0.3168 -0.6791 0.2166 572HEX C6 2232 4.837 2.457 1.621 -0.0413 -0.1423 0.0231 573HEX C1 2233 5.699 1.847 1.022 -0.2929 0.1411 0.0400 573HEX C2 2234 5.739 1.700 1.005 -0.3202 0.0922 0.4053 573HEX C3 2235 5.887 1.669 0.985 -0.4089 -0.1272 0.0845 573HEX C4 2236 5.924 1.525 0.948 0.6172 0.2219 -0.2942 573HEX C5 2237 5.865 1.470 0.818 -0.3560 -0.0938 0.2692 573HEX C6 2238 5.887 1.323 0.780 -0.2410 0.0045 -0.0497 574HEX C1 2239 3.495 0.374 1.331 0.0198 0.5017 -0.1710 574HEX C2 2240 3.488 0.356 1.179 -0.4921 0.5538 -0.1579 574HEX C3 2241 3.602 0.438 1.118 0.1808 -0.3144 -0.0855 574HEX C4 2242 3.607 0.429 0.965 0.0294 0.0288 -0.1105 574HEX C5 2243 3.708 0.536 0.924 0.4478 -0.0949 0.5704 574HEX C6 2244 3.676 0.575 0.779 0.0099 -0.4752 0.5615 575HEX C1 2245 5.690 0.868 1.065 -0.1930 0.1783 -0.1738 575HEX C2 2246 5.796 0.923 0.969 -0.0917 0.2294 -0.0317 575HEX C3 2247 5.928 0.945 1.044 -0.4708 -0.0122 0.7119 575HEX C4 2248 6.008 0.815 1.044 -0.1529 0.1811 -0.0893 575HEX C5 2249 0.120 0.834 1.095 -0.1893 0.2819 -0.0258 575HEX C6 2250 0.185 0.695 1.095 -0.4653 0.1469 0.7077 576HEX C1 2251 5.387 2.982 2.666 0.1901 -0.1009 0.5839 576HEX C2 2252 5.248 2.921 2.657 0.1643 -0.0056 0.3252 576HEX C3 2253 5.193 2.892 2.797 -0.2984 0.4621 0.2421 576HEX C4 2254 5.057 2.822 2.794 -0.1096 0.1048 -0.1665 576HEX C5 2255 4.994 2.801 2.932 0.3832 -0.2078 0.0119 576HEX C6 2256 4.886 2.693 2.922 0.3489 -0.1621 -0.1054 577HEX C1 2257 3.380 2.436 1.153 -0.6376 0.0825 -0.1929 577HEX C2 2258 3.276 2.502 1.243 -0.0487 -0.0798 0.6137 577HEX C3 2259 3.327 2.640 1.287 0.4254 -0.0335 -0.0679 577HEX C4 2260 3.294 2.748 1.184 -0.2090 0.0599 0.2282 577HEX C5 2261 3.340 2.878 1.249 0.0589 -0.0778 0.3144 577HEX C6 2262 3.286 3.003 1.180 0.2740 -0.0523 0.1912 578HEX C1 2263 0.569 0.238 0.023 -0.0772 -0.0075 -0.9129 578HEX C2 2264 0.684 0.327 2.990 0.2700 -0.3130 -0.6583 578HEX C3 2265 0.814 0.249 2.970 0.4766 -0.1462 0.0233 578HEX C4 2266 0.926 0.342 2.924 0.1382 0.4249 0.3381 578HEX C5 2267 1.059 0.269 2.905 0.1013 0.4022 0.1583 578HEX C6 2268 1.152 0.353 2.817 -0.4975 0.4727 -0.4107 579HEX C1 2269 0.748 1.535 2.724 0.4882 0.5725 -0.5013 579HEX C2 2270 0.806 1.653 2.803 0.6193 -0.1230 0.4523 579HEX C3 2271 0.738 1.653 2.940 -0.0565 -0.2517 0.1221 579HEX C4 2272 0.810 1.766 3.015 1.3670 -0.6440 -0.6196 579HEX C5 2273 0.779 1.761 0.149 0.7074 -0.1740 -0.7395 579HEX C6 2274 0.843 1.877 0.225 0.0354 -0.2820 0.0140 580HEX C1 2275 4.903 0.910 2.334 0.0880 -0.3234 0.0931 580HEX C2 2276 5.036 0.973 2.293 0.1358 -0.2024 0.4326 580HEX C3 2277 5.094 1.040 2.418 -0.2345 0.1931 0.3938 580HEX C4 2278 5.221 1.116 2.378 -0.2068 -0.0603 -0.0077 580HEX C5 2279 5.348 1.036 2.408 -0.1057 -0.0340 -0.3659 580HEX C6 2280 5.472 1.126 2.407 -0.3722 0.3330 -0.6395 581HEX C1 2281 1.322 1.275 0.854 -0.4999 -0.0777 -0.0556 581HEX C2 2282 1.195 1.331 0.917 -0.3660 0.2450 -0.0687 581HEX C3 2283 1.122 1.201 0.953 0.0001 0.0808 0.0842 581HEX C4 2284 0.982 1.219 1.011 -0.1295 -0.4306 -0.0697 581HEX C5 2285 0.873 1.279 0.920 -0.3222 -0.7031 -0.0207 581HEX C6 2286 0.748 1.306 1.004 -0.1713 -0.0026 -0.0112 582HEX C1 2287 1.321 1.575 1.186 0.6804 0.0552 -0.2451 582HEX C2 2288 1.207 1.573 1.288 0.4211 -0.3293 -0.5418 582HEX C3 2289 1.071 1.603 1.224 0.0684 -0.3881 0.1801 582HEX C4 2290 0.956 1.590 1.325 0.1495 -0.5014 0.2577 582HEX C5 2291 0.816 1.569 1.267 -0.0521 0.0845 0.5243 582HEX C6 2292 0.719 1.534 1.379 -0.4163 -0.1097 0.1516 583HEX C1 2293 5.136 0.849 1.795 -0.9128 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0.0157 0.3719 0.0590 589HEX C2 2330 0.149 1.995 1.206 -0.2168 -0.1540 0.4597 589HEX C3 2331 0.158 2.132 1.274 0.1576 -0.1722 0.4489 589HEX C4 2332 0.065 2.134 1.396 -0.2366 -0.0763 0.1509 589HEX C5 2333 0.088 2.258 1.483 -0.2341 -0.0556 0.1207 589HEX C6 2334 6.012 2.283 1.589 -0.4356 0.0462 -0.1065 590HEX C1 2335 0.850 1.234 0.518 -0.2948 -0.0966 0.5122 590HEX C2 2336 0.887 1.382 0.513 -0.1635 -0.1303 0.4728 590HEX C3 2337 1.040 1.389 0.522 -0.1280 -0.1604 -0.1175 590HEX C4 2338 1.091 1.531 0.495 0.1062 -0.2314 -0.0428 590HEX C5 2339 1.107 1.573 0.349 0.8213 -0.2814 0.0150 590HEX C6 2340 1.185 1.703 0.333 -0.2172 0.3870 0.2763 591HEX C1 2341 0.829 0.179 0.895 0.0595 0.2359 -0.0923 591HEX C2 2342 0.926 0.079 0.832 -0.2815 -0.2337 0.1218 591HEX C3 2343 0.879 0.004 0.707 -0.7731 -0.0627 0.1988 591HEX C4 2344 0.808 0.079 0.595 -0.2748 -0.1611 -0.1880 591HEX C5 2345 0.773 3.014 0.470 0.1932 -0.2119 -0.2894 591HEX C6 2346 0.686 0.081 0.375 0.5449 0.4702 -0.0264 592HEX C1 2347 4.617 0.511 1.331 0.3649 -0.2609 -0.1524 592HEX C2 2348 4.733 0.517 1.430 0.0137 0.3094 0.2299 592HEX C3 2349 4.706 0.495 1.579 -0.1644 -0.2914 0.1158 592HEX C4 2350 4.691 0.345 1.605 0.9399 -0.4398 -0.0479 592HEX C5 2351 4.621 0.306 1.735 -0.1480 -0.3829 -0.6001 592HEX C6 2352 4.608 0.157 1.769 -0.2012 -0.2666 -0.1023 593HEX C1 2353 0.401 2.628 0.694 0.2525 -0.1774 0.2938 593HEX C2 2354 0.440 2.482 0.716 0.0429 -0.3169 -0.2410 593HEX C3 2355 0.585 2.444 0.684 0.1015 -0.1158 -0.2143 593HEX C4 2356 0.687 2.538 0.749 0.2775 -0.2268 -0.3304 593HEX C5 2357 0.731 2.492 0.888 -0.2526 -0.2532 -0.1681 593HEX C6 2358 0.797 2.609 0.961 0.4336 -0.6473 -0.1487 594HEX C1 2359 3.681 2.415 2.264 0.0319 0.2100 0.0542 594HEX C2 2360 3.691 2.318 2.382 -0.3754 0.1961 0.0775 594HEX C3 2361 3.780 2.370 2.495 -0.3435 0.1483 0.0742 594HEX C4 2362 3.778 2.274 2.614 -0.1348 0.2637 0.1717 594HEX C5 2363 3.876 2.296 2.729 0.1862 0.3699 -0.1200 594HEX C6 2364 4.021 2.296 2.681 0.1588 0.1742 -0.2005 595HEX C1 2365 4.105 2.623 2.287 -0.2282 0.1959 -0.1487 595HEX C2 2366 4.054 2.672 2.423 -0.5495 -0.9125 0.1433 595HEX C3 2367 3.937 2.770 2.415 0.2622 0.0383 -0.3954 595HEX C4 2368 3.896 2.850 2.539 0.1472 -0.4988 -0.0805 595HEX C5 2369 3.756 2.910 2.518 0.2320 -0.3615 -0.2644 595HEX C6 2370 3.755 0.028 2.443 -0.5691 -0.1972 0.0303 596HEX C1 2371 0.318 0.402 1.212 0.0504 -0.0485 -0.4365 596HEX C2 2372 0.397 0.333 1.101 0.4082 0.6474 -0.6237 596HEX C3 2373 0.333 0.205 1.047 -0.1829 0.4618 0.4908 596HEX C4 2374 0.431 0.128 0.958 -0.5013 0.3315 0.2500 596HEX C5 2375 0.378 3.004 0.922 0.3822 -0.0489 0.3962 596HEX C6 2376 0.482 2.954 0.822 -0.2996 -0.5826 -0.0534 597HEX C1 2377 0.323 0.735 0.710 0.1599 0.0950 -0.4665 597HEX C2 2378 0.262 0.596 0.689 0.3663 -0.1411 0.4294 597HEX C3 2379 0.348 0.480 0.738 0.1047 -0.4519 0.1553 597HEX C4 2380 0.478 0.452 0.662 0.1309 -0.1867 0.1028 597HEX C5 2381 0.447 0.397 0.523 0.1706 -0.4938 0.2151 597HEX C6 2382 0.391 0.254 0.523 0.1680 -0.4929 0.4776 598HEX C1 2383 5.058 1.305 0.374 0.1433 0.0151 -0.4268 598HEX C2 2384 5.185 1.246 0.436 -0.0116 -0.0940 -0.2116 598HEX C3 2385 5.190 1.094 0.428 -0.3159 -0.0982 -0.3214 598HEX C4 2386 5.218 1.051 0.283 -0.6546 0.0968 -0.4461 598HEX C5 2387 5.237 0.899 0.283 -0.2191 0.1491 0.0208 598HEX C6 2388 5.273 0.855 0.141 0.5091 0.3752 0.1272 599HEX C1 2389 5.036 1.745 1.621 0.1824 0.1464 0.6535 599HEX C2 2390 5.012 1.896 1.615 -0.1116 0.0710 -0.1702 599HEX C3 2391 4.960 1.950 1.482 0.0335 0.2633 -0.1487 599HEX C4 2392 4.838 1.877 1.425 -0.0389 0.3653 -0.1242 599HEX C5 2393 4.772 1.949 1.308 -0.4282 0.1613 -0.0308 599HEX C6 2394 4.843 1.993 1.181 0.1125 -0.8900 -0.0945 600HEX C1 2395 0.555 0.739 1.118 -0.1747 0.0373 0.0855 600HEX C2 2396 0.661 0.635 1.081 0.7056 0.6710 0.7568 600HEX C3 2397 0.692 0.642 0.931 0.5859 0.3923 0.7174 600HEX C4 2398 0.724 0.787 0.894 0.1927 0.2717 -0.1093 600HEX C5 2399 0.766 0.797 0.747 0.3087 -0.4342 -0.1259 600HEX C6 2400 0.788 0.943 0.706 0.1066 -0.2818 0.3055 6.03066 3.01533 3.01533 regressiontests-2026.2/complex/nbnxn_pme_order5/grompp.mdp000066400000000000000000000246411510733302300237750ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: mark (1302) ; On host: amd2 ; At date: Wed Dec 19 13:43:21 2012 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0 dt = 0.002 nsteps = 20 ; For exact run continuation or redoing part of a run init_step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = linear ; number of steps for center of mass motion removal nstcomm = 20 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld-seed = 1993 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 10 emstep = 0.01 ; Max number of iterations in relax-shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 1000 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 20 nstvout = 20 nstfout = 20 ; Output frequency for energies to log file and energy file nstlog = 20 nstcalcenergy = 20 nstenergy = 20 ; Output frequency and precision for .xtc file nstxtcout = 0 xtc-precision = 1000 ; This selects the subset of atoms for the .xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; Selection of energy groups energygrps = ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) cutoff-scheme = verlet ; nblist update frequency nstlist = 10 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-drift = 0.005 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 0.9 ; long-range cut-off for switched potentials rlistlong = -1 nstcalclr = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = PME coulomb-modifier = Potential-shift-Verlet rcoulomb-switch = 0 rcoulomb = 0.9 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon-rf = 0 ; Method for doing Van der Waals vdw-type = cut-off vdw-modifier = Potential-shift-Verlet ; cut-off lengths rvdw-switch = 0 rvdw = 0.9 ; Apply long range dispersion corrections for Energy and Pressure DispCorr = EnerPres ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Seperate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 56 fourier_ny = 28 fourier_nz = 28 ; EWALD/PME/PPPM parameters pme_order = 5 ewald_rtol = 1e-05 ewald-geometry = 3d epsilon_surface = 0 optimize_fft = no ; IMPLICIT SOLVENT ALGORITHM implicit-solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb-algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 1 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 1 ; Dielectric coefficient of the implicit solvent gb-epsilon-solvent = 80 ; Salt concentration in M for Generalized Born models gb-saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa-surface-tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling Tcoupl = v-rescale nsttcouple = 10 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc-grps = System ; Time constant (ps) and reference temperature (K) tau_t = 0.5 ref_t = 298 ; pressure coupling pcoupl = No Pcoupltype = isotropic nstpcouple = -1 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 2.0 compressibility = 4.5e-5 ref_p = 1.0 ; Scaling of reference coordinates, No, All or COM refcoord-scaling = No ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = ; Number of time points to use for specifying annealing in each group annealing-npoints = ; List of times at the annealing points for each group annealing-time = ; Temp. at each annealing point, for each group. annealing-temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen-vel = no gen-temp = 300 gen-seed = 173529 ; OPTIONS FOR BONDS constraints = all-bonds ; Type of constraint algorithm constraint-algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = no ; Relative tolerance of shake shake-tol = 1e-04 ; Highest order in the expansion of the constraint coupling matrix lincs-order = 4 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 1 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp-excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype = wall-density = wall-ewald-zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant-force pull = no ; ENFORCED ROTATION ; Enforced rotation: No or Yes rotation = no ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Conservative ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre-fc = 1000 disre-tau = 0 ; Output frequency for pair distances to energy file nstdisreout = 100 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 100 ; Free energy variables free-energy = no couple-moltype = couple-lambda0 = vdw-q couple-lambda1 = vdw-q couple-intramol = no init-lambda = -1 init-lambda-state = 0 delta-lambda = 0 nstdhdl = 100 fep-lambdas = mass-lambdas = coul-lambdas = vdw-lambdas = bonded-lambdas = restraint-lambdas = temperature-lambdas = init-lambda-weights = dhdl-print-energy = no sc-alpha = 0 sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; simulated tempering variables simulated-tempering = no simulated-tempering-scaling = geometric sim-temp-low = 300 sim-temp-high = 300 ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = E-xt = E-y = E-yt = E-z = E-zt = ; AdResS parameters adress = no ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 regressiontests-2026.2/complex/nbnxn_pme_order5/reference_d.edr000066400000000000000000000031501510733302300247140ustar00rootroot00000000000000&%G96AnglekJ/mol Proper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPres. DCbarPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-System_ R?`bM%@H*J@F\<zA`w398KV}@pu#Z=Ѝf@YgT><><@rzފ$oB~@M'"yg5Hç:{byg5Hœ@d,e`!:ecm@vW0:zB@n0@CWL-@n0whi@X@@CWLI@X@@qT@kZ;@rzފ$?_ R?zG{?`bM%@È=@"]{TAjñDy]@lf@Zd@$87V%=@r=@\o5џwc@|t.pn%wt.p@\8@x#n%~O@x#@hQpx&r@gYI@emL@gYO@s ǜ{0ʖ@emL{0ʖ@0@e>a@r=@\?regressiontests-2026.2/complex/nbnxn_pme_order5/reference_d.log000066400000000000000000000624631510733302300247370ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2022-beta1-dev-20211123-c831d37c81 (double precision) (-: GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Oliver Fleetwood Gaurav Garg Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2022-beta1-dev-20211123-c831d37c81 (double precision) Executable: /home/mabraham/git/review/build-cmake-gcc-double-reference/install/bin/gmx_d Data prefix: /home/mabraham/git/review/build-cmake-gcc-double-reference/install Working dir: /home/mabraham/git/regressiontests/complex/nbnxn_pme_order5 Process ID: 237157 Command line: gmx_d mdrun -notunepme GROMACS version: 2022-beta1-dev-20211123-c831d37c81 GIT SHA1 hash: c831d37c8148f0af60cbc03ed7e35b7f5a20a9ae Precision: double Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: hwloc-2.1.0 Tracing support: disabled C compiler: /usr/bin/gcc-7 GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/g++-7 GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-10750H CPU @ 2.60GHz Family: 6 Model: 165 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Full, with devices Sockets, cores, and logical processors: Socket 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] Numa nodes: Node 0 (16515796992 bytes mem): 0 6 1 7 2 8 3 9 4 10 5 11 Latency: 0 0 1.00 Caches: L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L2: 262144 bytes, linesize 64 bytes, assoc. 4, shared 2 ways L3: 12582912 bytes, linesize 64 bytes, assoc. 16, shared 12 ways PCI devices: 0000:01:00.0 Id: 10de:1f95 Class: 0x0302 Numa: 0 0000:00:02.0 Id: 8086:9bc4 Class: 0x0300 Numa: 0 0000:00:14.3 Id: 8086:06f0 Class: 0x0280 Numa: 0 0000:6d:00.0 Id: 1344:5405 Class: 0x0108 Numa: 0 Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 20 bd-fric = 0 ld-seed = 1993 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 20 nstcalcenergy = 20 nstenergy = 20 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.9 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.9 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 0.9 DispCorr = EnerPres table-extension = 1 fourierspacing = 0 fourier-nx = 56 fourier-ny = 28 fourier-nz = 28 pme-order = 5 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 2 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 4997 ref-t: 298 tau-t: 0.5 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 100, rlist from 0.9 to 0.999 When checking whether update groups are usable: At least one moleculetype does not conform to the requirements for using update groups Initializing Domain Decomposition on 1 ranks Dynamic load balancing: auto Minimum cell size due to atom displacement: 0.657 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.406 nm, LJ-14, atoms 1382 1385 multi-body bonded interactions: 0.406 nm, Proper Dih., atoms 1382 1385 Minimum cell size due to bonded interactions: 0.447 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.765 nm Estimated maximum distance required for P-LINCS: 0.765 nm This distance will limit the DD cell size, you can override this with -rcon Using 0 separate PME ranks because: there are too few total ranks for efficient splitting Optimizing the DD grid for 1 cells with a minimum initial size of 0.765 nm The maximum allowed number of cells is: X 7 Y 3 Z 3 Domain decomposition grid 1 x 1 x 1, separate PME ranks 0 PME domain decomposition: 1 x 1 x 1 The initial number of communication pulses is: The initial domain decomposition cell size is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.999 nm two-body bonded interactions (-rdd) 0.999 nm multi-body bonded interactions (-rdd) 0.999 nm atoms separated by up to 5 constraints (-rcon) 3.015 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: The minimum size for domain decomposition cells is 0.999 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.999 nm two-body bonded interactions (-rdd) 0.999 nm multi-body bonded interactions (-rdd) 0.999 nm atoms separated by up to 5 constraints (-rcon) 0.999 nm NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.288146 nm for Ewald Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-05 Initialized non-bonded Ewald tables, spacing: 8.85e-04 size: 1018 Generated table with 3998 data points for 1-4 COUL. Tabscale = 2000 points/nm Generated table with 3998 data points for 1-4 LJ6. Tabscale = 2000 points/nm Generated table with 3998 data points for 1-4 LJ12. Tabscale = 2000 points/nm Long Range LJ corr.: 2.8773e-03 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.099 nm, rlist 0.999 nm inner list: updated every 22 steps, buffer 0.001 nm, rlist 0.901 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.219 nm, rlist 1.119 nm inner list: updated every 22 steps, buffer 0.048 nm, rlist 0.948 nm Using Geometric Lennard-Jones combination rule Removing pbc first time Linking all bonded interactions to atoms Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 1000 There are constraints between atoms in different decomposition domains, will communicate selected coordinates each lincs iteration ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 2400 Atoms Atom distribution over 1 domains: av 2400 stddev 0 min 2400 max 2400 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 296.115 K Started mdrun on rank 0 Tue Nov 23 15:06:52 2021 Step Time 0 0.00000 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.04220e+03 9.36795e+02 -4.20086e+02 0.00000e+00 -1.35148e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.15153e+04 2.63350e+02 -2.27747e+04 6.14235e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66323e+04 -1.66323e+04 2.95679e+02 -5.25950e+02 -3.69890e+01 Constr. rmsd 0.00000e+00 Step Time 20 0.04000 Writing checkpoint, step 20 at Tue Nov 23 15:06:52 2021 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03169e+03 9.27642e+02 -4.33333e+02 0.00000e+00 -1.37671e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.14346e+04 2.30127e+02 -2.27854e+04 6.18007e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66053e+04 -1.66308e+04 2.97495e+02 -5.25950e+02 -2.15930e+01 Constr. rmsd 0.00000e+00 Energy conservation over simulation part #1 of length 0.04 ns, time 0 to 0.04 ns Conserved energy drift: 1.62e-02 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03694e+03 9.32218e+02 -4.26709e+02 0.00000e+00 -1.36410e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.14749e+04 2.46739e+02 -2.27801e+04 6.16121e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66188e+04 -1.66316e+04 2.96587e+02 -5.25950e+02 -2.92910e+01 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) 2.42703e+03 -3.67731e+02 -1.22441e+02 -3.67731e+02 2.09635e+03 2.89304e+02 -1.22441e+02 2.89304e+02 1.78291e+03 Pressure (bar) -2.01643e+02 2.18612e+02 1.05311e+02 2.18612e+02 -3.60421e+01 -1.73759e+02 1.05311e+02 -1.73759e+02 1.49812e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.414912 3.734 0.5 NxN QSTab Elec. + LJ [F] 3.915520 160.536 21.1 NxN QSTab Elec. + LJ [V&F] 0.412160 24.317 3.2 NxN LJ [F] 3.786320 124.949 16.4 NxN LJ [V&F] 0.398560 17.138 2.3 NxN QSTab Elec. [F] 3.429120 116.590 15.3 NxN QSTab Elec. [V&F] 0.360960 14.799 1.9 1,4 nonbonded interactions 0.012600 1.134 0.1 Calc Weights 0.151200 5.443 0.7 Spread Q Bspline 6.300000 12.600 1.7 Gather F Bspline 6.300000 37.800 5.0 3D-FFT 28.437780 227.502 29.9 Solve PME 0.032928 2.107 0.3 Reset In Box 0.002400 0.007 0.0 CG-CoM 0.004800 0.014 0.0 Angles 0.016800 2.822 0.4 Propers 0.012600 2.885 0.4 Virial 0.004890 0.088 0.0 Stop-CM 0.007200 0.072 0.0 Calc-Ekin 0.014400 0.389 0.1 Lincs 0.023000 1.380 0.2 Lincs-Mat 0.220800 0.883 0.1 Constraint-V 0.070400 0.634 0.1 Constraint-Vir 0.004400 0.106 0.0 Settle 0.009200 3.404 0.4 ----------------------------------------------------------------------------- Total 761.336 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for LINCS: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.008 0.020 0.8 Neighbor search 1 1 1 0.022 0.056 2.1 Force 1 1 21 0.597 1.547 58.5 PME mesh 1 1 21 0.265 0.686 25.9 NB X/F buffer ops. 1 1 41 0.002 0.004 0.2 Write traj. 1 1 2 0.062 0.160 6.0 Update 1 1 21 0.005 0.013 0.5 Constraints 1 1 23 0.059 0.153 5.8 Rest 0.002 0.006 0.2 ----------------------------------------------------------------------------- Total 1.021 2.645 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 21 0.027 0.071 2.7 PME gather 1 1 21 0.030 0.078 3.0 PME 3D-FFT 1 1 42 0.152 0.394 14.9 PME solve Elec 1 1 21 0.055 0.143 5.4 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 1.020 1.021 99.9 (ns/day) (hour/ns) Performance: 3.556 6.750 Finished mdrun on rank 0 Tue Nov 23 15:06:53 2021 regressiontests-2026.2/complex/nbnxn_pme_order5/reference_d.tpr000066400000000000000000003544701510733302300247650ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release `س@eU.s@eU.s@eU.sIOOMOAOEOWNNTNLNRNZNECCH0CH1CH2CH3CH4CH2rCR1HCHDUMSCU1+CU2+FEZN2+MG2+CA2+PARFCLBRCMetOMetNA+CL-CChlCLChlHChlSDmsoCDmsoODmsoCCl4CLCl4FTFECTFECHTFEOTFECUreaOUreaNUreaSIMNH3MWSOLHW1HW2HexaneHEXC1C2C3C4C5C6 water+hexaneSystemWater non-WaterOtherrestC%%%%%%%%%%%%%%%%@ !!>@(??ep#w>v<?t">ay?r>-ӂ?t">ay?f">9+?Z^9}>]?r>-ӂ?Z^9}>]?~3 ?Ȕj ??<@<@@zG@zG?wMP>n !.?wMP>n !.?sYFޯ>㚸?sYFޯ>㚸?Õ$/?Õ$/8@/[W> @/[W> ? ěT? ? ěT? ? ěT? ? ěT? 9:8   ;@.R@.R@, @, @, @, @, @, @, @, @.R@.R=>?@AB<    `DE8FG<H?lC?9XbM?bM?XbM?o?O;dZ?tj? 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When used with a single-range cut-off (or a correct Trotter multiple-time-stepping scheme), physical properties, such as the density, might differ from the intended values. Since there are researchers actively working on validating GROMOS with modern integrators we have not yet removed the GROMOS force fields, but you should be aware of these issues and check if molecules in your system are affected before proceeding. Further information is available at https://gitlab.com/gromacs/gromacs/-/issues/2884, and a longer explanation of our decision to remove physically incorrect algorithms can be found at https://doi.org/10.26434/chemrxiv.11474583.v1 . regressiontests-2026.2/complex/nbnxn_pme_order5/reference_s.edr000066400000000000000000000024701510733302300247370ustar00rootroot00000000000000&%G96AnglekJ/mol Proper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPres. DCbarPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-SystemЕR?`bM%PDFRDj2 ĨbG(ƨCƱEƁƁC|8EbBtbE$p,,#D:ZCurBqCusZüzBșBBCDC?ЕR?zG{?`bM%PDDg9تĬG(ƧuCfƲ1E {ƁƁCQ|kE(vä>"t,ä9DD;}t8D;҄DX'C?C+S C?Cc!ߴC+Y߲/AM C-0gCQ?regressiontests-2026.2/complex/nbnxn_pme_order5/reference_s.log000066400000000000000000000612021510733302300247440ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2022-beta1-dev-20211123-c831d37c81 (-: GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Oliver Fleetwood Gaurav Garg Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2022-beta1-dev-20211123-c831d37c81 Executable: /home/mabraham/git/review/build-cmake-gcc-reference/install/bin/gmx Data prefix: /home/mabraham/git/review/build-cmake-gcc-reference/install Working dir: /home/mabraham/git/regressiontests/complex/nbnxn_pme_order5 Process ID: 249145 Command line: gmx mdrun -notunepme GROMACS version: 2022-beta1-dev-20211123-c831d37c81 GIT SHA1 hash: c831d37c8148f0af60cbc03ed7e35b7f5a20a9ae Precision: mixed Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/gcc-7 GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/g++-7 GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-10750H CPU @ 2.60GHz Family: 6 Model: 165 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Sockets, cores, and logical processors: Socket 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 20 bd-fric = 0 ld-seed = 1993 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 20 nstcalcenergy = 20 nstenergy = 20 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.9 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.9 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 0.9 DispCorr = EnerPres table-extension = 1 fourierspacing = 0 fourier-nx = 56 fourier-ny = 28 fourier-nz = 28 pme-order = 5 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 2 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 4997 ref-t: 298 tau-t: 0.5 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 100, rlist from 0.9 to 0.999 When checking whether update groups are usable: At least one moleculetype does not conform to the requirements for using update groups Initializing Domain Decomposition on 1 ranks Dynamic load balancing: auto Minimum cell size due to atom displacement: 0.657 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.406 nm, LJ-14, atoms 1382 1385 multi-body bonded interactions: 0.406 nm, Proper Dih., atoms 1382 1385 Minimum cell size due to bonded interactions: 0.447 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.765 nm Estimated maximum distance required for P-LINCS: 0.765 nm This distance will limit the DD cell size, you can override this with -rcon Using 0 separate PME ranks because: there are too few total ranks for efficient splitting Optimizing the DD grid for 1 cells with a minimum initial size of 0.765 nm The maximum allowed number of cells is: X 7 Y 3 Z 3 Domain decomposition grid 1 x 1 x 1, separate PME ranks 0 PME domain decomposition: 1 x 1 x 1 The initial number of communication pulses is: The initial domain decomposition cell size is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.999 nm two-body bonded interactions (-rdd) 0.999 nm multi-body bonded interactions (-rdd) 0.999 nm atoms separated by up to 5 constraints (-rcon) 3.015 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: The minimum size for domain decomposition cells is 0.999 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.999 nm two-body bonded interactions (-rdd) 0.999 nm multi-body bonded interactions (-rdd) 0.999 nm atoms separated by up to 5 constraints (-rcon) 0.999 nm NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.288146 nm for Ewald Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-05 Initialized non-bonded Ewald tables, spacing: 8.85e-04 size: 1018 Generated table with 999 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 999 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 999 data points for 1-4 LJ12. Tabscale = 500 points/nm Long Range LJ corr.: 2.8773e-03 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.099 nm, rlist 0.999 nm inner list: updated every 22 steps, buffer 0.001 nm, rlist 0.901 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.219 nm, rlist 1.119 nm inner list: updated every 22 steps, buffer 0.048 nm, rlist 0.948 nm Using Geometric Lennard-Jones combination rule Removing pbc first time Linking all bonded interactions to atoms Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 1000 There are constraints between atoms in different decomposition domains, will communicate selected coordinates each lincs iteration ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 2400 Atoms Atom distribution over 1 domains: av 2400 stddev 0 min 2400 max 2400 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 296.116 K Started mdrun on rank 0 Tue Nov 23 15:50:04 2021 Step Time 0 0.00000 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.04220e+03 9.36795e+02 -4.20086e+02 0.00000e+00 -1.35148e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.15154e+04 2.63344e+02 -2.27749e+04 6.14235e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66325e+04 -1.66325e+04 2.95679e+02 -5.25950e+02 -3.70553e+01 Constr. rmsd 0.00000e+00 Step Time 20 0.04000 Writing checkpoint, step 20 at Tue Nov 23 15:50:05 2021 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03169e+03 9.27644e+02 -4.33335e+02 0.00000e+00 -1.37671e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.14348e+04 2.30121e+02 -2.27856e+04 6.18006e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66055e+04 -1.66310e+04 2.97495e+02 -5.25950e+02 -2.13781e+01 Constr. rmsd 0.00000e+00 Energy conservation over simulation part #1 of length 0.04 ns, time 0 to 0.04 ns Conserved energy drift: 1.61e-02 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03694e+03 9.32219e+02 -4.26710e+02 0.00000e+00 -1.36410e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.14751e+04 2.46732e+02 -2.27802e+04 6.16121e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66190e+04 -1.66318e+04 2.96587e+02 -5.25950e+02 -2.92167e+01 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) 2.42687e+03 -3.67627e+02 -1.22564e+02 -3.67611e+02 2.09650e+03 2.89304e+02 -1.22614e+02 2.89269e+02 1.78255e+03 Pressure (bar) -2.01550e+02 2.18549e+02 1.05386e+02 2.18539e+02 -3.61303e+01 -1.73759e+02 1.05416e+02 -1.73738e+02 1.50030e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.414912 3.734 0.5 NxN QSTab Elec. + LJ [F] 3.915520 160.536 21.1 NxN QSTab Elec. + LJ [V&F] 0.412160 24.317 3.2 NxN LJ [F] 3.786320 124.949 16.4 NxN LJ [V&F] 0.398560 17.138 2.3 NxN QSTab Elec. [F] 3.429120 116.590 15.3 NxN QSTab Elec. [V&F] 0.360960 14.799 1.9 1,4 nonbonded interactions 0.012600 1.134 0.1 Calc Weights 0.151200 5.443 0.7 Spread Q Bspline 6.300000 12.600 1.7 Gather F Bspline 6.300000 37.800 5.0 3D-FFT 28.437780 227.502 29.9 Solve PME 0.032928 2.107 0.3 Reset In Box 0.002400 0.007 0.0 CG-CoM 0.004800 0.014 0.0 Angles 0.016800 2.822 0.4 Propers 0.012600 2.885 0.4 Virial 0.004890 0.088 0.0 Stop-CM 0.007200 0.072 0.0 Calc-Ekin 0.014400 0.389 0.1 Lincs 0.023000 1.380 0.2 Lincs-Mat 0.220800 0.883 0.1 Constraint-V 0.070400 0.634 0.1 Constraint-Vir 0.004400 0.106 0.0 Settle 0.009200 3.404 0.4 ----------------------------------------------------------------------------- Total 761.336 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for LINCS: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.007 0.019 0.8 Neighbor search 1 1 1 0.020 0.053 2.2 Force 1 1 21 0.571 1.479 61.8 PME mesh 1 1 21 0.254 0.658 27.5 NB X/F buffer ops. 1 1 41 0.002 0.004 0.2 Write traj. 1 1 2 0.013 0.034 1.4 Update 1 1 21 0.004 0.011 0.5 Constraints 1 1 23 0.051 0.133 5.6 Rest 0.001 0.003 0.1 ----------------------------------------------------------------------------- Total 0.924 2.394 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 21 0.026 0.068 2.8 PME gather 1 1 21 0.028 0.073 3.1 PME 3D-FFT 1 1 42 0.144 0.374 15.6 PME solve Elec 1 1 21 0.055 0.142 6.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.923 0.924 99.9 (ns/day) (hour/ns) Performance: 3.929 6.108 Finished mdrun on rank 0 Tue Nov 23 15:50:05 2021 regressiontests-2026.2/complex/nbnxn_pme_order5/reference_s.tpr000066400000000000000000001723341510733302300250010ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release `[@+@@+@@+IOOMOAOEOWNNTNLNRNZNECCH0CH1CH2CH3CH4CH2rCR1HCHDUMSCU1+CU2+FEZN2+MG2+CA2+PARFCLBRCMetOMetNA+CL-CChlCLChlHChlSDmsoCDmsoODmsoCCl4CLCl4FTFECTFECHTFEOTFECUreaOUreaNUreaSIMNH3MWSOLHW1HW2HexaneHEXC1C2C3C4C5C6 water+hexaneSystemWater non-WaterOtherrestC%%%%%%%%%%%%%%%%@ !!>@(?;+60;_A7 ;7m;_A7 <67߆`< [7]1;7m< [7]1;8vE=>'8|D|D@p@p;n6pi;n6pi;76;76>>8AXPAXP?%>P?%>P?%>P?%>P9:8   ;Ap\Ap\A`nA`nA`nA`nA`nA`nA`nA`nAp\Ap\=>?@AB<    `DE8FG<H?;??@??V?J~? ?bN?'+@"?/?`A@!??NV@$z?#?U?}@ G?r=mh@l?I=}@?|=F@\?$?h9@;?V?c@?V?y#@.{?>`@( ?&>I@2=q?>Ǯ@?@?H?@;@#?Ǯ@ȴ?(?+@7\)??l@;??"@6@@x?@@E?~@$@?t?u?pbN@-?䛦?lD@'w??}?\j@1hs?ȓu>J@-/?E>@'?Z> Ĝ@,@?\)@'K@ƨ?(@%@-?1@"\@ x?ȴ@4I@ j?A@8@dZ?@5T?ff?̬??dZ?`??ƨ??P???P`?ա??L??{dZ?A%?F?-?=q? =? ?ۥ?K?R?V?h>tj?Ƈ+?>{m?|?O>?/@+S>@^@,?7@j@,>Q@%?K@49X??@:~??7@1#?@^>X@@r?@G@ b>K@@ p>?{@1'>9?\@;>ix?V???-?n? =??S?\?@{?C>@?l> @1?P>5??@)??=q@-?`?@,?w@ ??@#?M?|@$9X??~@>?@%>?o@Q>;??@-O?5??@+ ?y?I@3S?ƨ?@)>?%@$D>?x@,I>ؓu@&?;m@r@hs?>v@ J@?Rn@o?ff?*=q@`??"@?S?/@@j@'w@@X@(b@t@  @'\)@l?`B@m@1X?@I@7+?H@+@.{@o??K@?\?NV@Z?n?7P?˅?o>m?°!?>%??5?>ff@$@-?j@$I@.?+@n@2-??V?@C??"@X?#?%@l@ /?bN@D@ G?x@=q@33?!@!?Ĝ@ G@^?@ ?}@hs?/@C@%?r?!? ????\)??b@ƨ?V? ?p??S@M?`???~v?`?1'?n{?#S?~?tj?@-p??ԛ@0Ĝ?b?ʟ@0>H?@ ??}?R@D?\?O@ ?=q? ?D@<(@? =@>E@ j?V@5@1'@V@M?@{@p?%@ x@?p?x@^5?33?z@ b?E?@?+@@@"@@@ @ @^@"-@ ? ?V@?9X?ٙ@j? ^?ff?%?E@?У?/@O??F@@ %?S?X@+?X?R@ z?dZ??j@t>7?t@->? =@y>j@ @/?|@P@\)?&@;d@?ɺ^?z@9>&y?9X@: J=%?S@3F>F@?? 7L@bN?(>|@?n??v?<(??x?Rn?$?=q?)7L?°!@ @j?ix@!@?yX@@?w =@hs="@#"@=+@!7@n>Kƨ@%?@+@A?@#@9X?@#@/@?o?B\?V?cS?W?Q?kƨ?0 @?333=m@^5?D=D@l?2>2-? =Ƨ?M?I> I?C?> J?mO??;">?p?;m? h?\)?#o>ؓu?^5??I?bN?1'? ?1'??y?@>5?@!?9@:M@ @^5@>@?^5@"n?;?@?陚?n@???1@y??ȓu@??@"?5??`B>b?j?>F?š?ա>cS@ @;?@@@A?33@n@>?(?^?-@??-V@?;d?D@?m>ƨ@?j>P`@?ǍP>ƨ@`?$@)@:?(@%-@:H?V@' =@5T@(@97@&ff@@3F@#ƨ@+@=@" J? ?䛦???x?܋D?7L?K?#?=? 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CʲIF @ih|C:CS҂eC\B#MCZaYkpB>CaIC>[Îì\]C!{+Cn[DC0NÀޝgOZC d+'?@Ï- Ê;CzC>B\C 0CSo1tT!Bk (C3D!lpBNA3lCe(k†AC´\C--iÝLC@ûhhC܀BoMY>Al"B@"†uߌ®>CzC`©D/Íw>¥Åh&XojªBöČC.CD(RV¨?(B;uCOœMHC:þB6d4} ^TFA,`CPB|#(Cb KZWPç0|BAx68IFeĜBG½cBB0,B°CE@vǮEv_BAvOC |=]ô}-¾BfdCvGB2B9!ZBB_=CdMCfA+^Bo¬X @MGN$CC52CB53DCk%B#CGÔAÃz6ACmg'C8z- [ƭqC4$COe}A:lÊJXXBH\fP̿A:B_‘CC[ AHB!8CGA@Bo B))6B.B{&C C)&âQ\zCC !]SÙ5CBRTOAuCAB͊~GC|=BRDBAÇB30CXOi=C1A|vtB_dCC !BӚC2BI, CXC]üx$CUP8Hb i5CSC.Bo(/ BCjBS1ä9uCCDl5lýBC$BB BCCk`BKòtB9?CSD&CJtDUA C~"0B/1kBMJBB8wzCbC^CoʨAgYIBE/Z^oH %bM;A 9 /b2BZBB eZ@FHrB͇CAȴD0e(Cp$B}lg"C20CRKB>Cs#hRNDJ& dBBZbi) PSC 1{Af.CWB0桾 NÆPC?DzUhÚBwY/ BR6BOCXBovt*ǘB-WBhxB98 ĈrÜi_DY2CB\ÄMt`@W@ں j8‚C2BG<—XP9OBFwCCRv|AAUOB>5*BjBWWBzNCC\9?NB,CDi(GYzhCAÈA?PB*BcTCA f+wYxAX C~Z¹ǬCCB8ТÌmÐ1regressiontests-2026.2/complex/nbnxn_pme_order5/reference_s.warn000066400000000000000000000015201510733302300251270ustar00rootroot00000000000000WARNING 1 [file topol.top, line 51]: The GROMOS force fields have been parametrized with a physically incorrect multiple-time-stepping scheme for a twin-range cut-off. When used with a single-range cut-off (or a correct Trotter multiple-time-stepping scheme), physical properties, such as the density, might differ from the intended values. Since there are researchers actively working on validating GROMOS with modern integrators we have not yet removed the GROMOS force fields, but you should be aware of these issues and check if molecules in your system are affected before proceeding. Further information is available at https://gitlab.com/gromacs/gromacs/-/issues/2884, and a longer explanation of our decision to remove physically incorrect algorithms can be found at https://doi.org/10.26434/chemrxiv.11474583.v1 . regressiontests-2026.2/complex/nbnxn_pme_order5/topol.top000066400000000000000000000030211510733302300236350ustar00rootroot00000000000000#include "gromos53a6.ff/forcefield.itp" #include "gromos53a6.ff/spce.itp" [ moleculetype ] ; Name nrexcl Hexane 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 CH3 1 HEX C1 1 0 15.035 2 CH2 1 HEX C2 2 0 14.027 3 CH2 1 HEX C3 3 0 14.027 4 CH2 1 HEX C4 4 0 14.027 5 CH2 1 HEX C5 5 0 14.027 6 CH3 1 HEX C6 6 0 15.035 [ bonds ] ; ai aj funct c0 c1 c2 c3 1 2 2 gb_27 2 3 2 gb_27 3 4 2 gb_27 4 5 2 gb_27 5 6 2 gb_27 [ pairs ] ; ai aj funct c0 c1 c2 c3 1 4 1 2 5 1 3 6 1 [ angles ] ; ai aj ak funct c0 c1 c2 c3 1 2 3 2 ga_15 2 3 4 2 ga_15 3 4 5 2 ga_15 4 5 6 2 ga_15 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 1 2 3 4 1 gd_34 gd_34 2 3 4 5 1 gd_34 gd_34 3 4 5 6 1 gd_34 gd_34 [ system ] water+hexane [ molecules ] SOL 400 Hexane 200 regressiontests-2026.2/complex/nbnxn_pme_order6/000077500000000000000000000000001510733302300217615ustar00rootroot00000000000000regressiontests-2026.2/complex/nbnxn_pme_order6/README000077500000000000000000000005521510733302300226460ustar00rootroot00000000000000Non-bonded NxN PME kernels Tests the non-bonded NxN PME kernels (several CPU + GPU versions). For the x86 SIMD kernels the combination rule matters: geometric here. For the x86 SIMD kernels there is optimization for atoms with/without LJ or charge, therefore this system has a water and united-atom hexane slab. This test copies the setup of complex/nbnxn_pme regressiontests-2026.2/complex/nbnxn_pme_order6/conf.gro000066400000000000000000005034221510733302300234250ustar00rootroot00000000000000water+hexane 2400 1SOL OW 1 1.749 1.889 0.752 -0.4146 -0.4187 -0.0638 1SOL HW1 2 1.834 1.852 0.791 -0.8631 -0.1315 1.2212 1SOL HW2 3 1.751 1.878 0.653 1.3378 0.0285 -0.1139 2SOL OW 4 2.546 1.788 0.876 -0.1816 -0.3502 0.3619 2SOL HW1 5 2.530 1.858 0.806 -2.5399 -0.7388 0.4347 2SOL HW2 6 2.570 1.702 0.833 0.1740 -0.1426 0.1395 3SOL OW 7 2.145 1.316 0.058 -0.2417 -0.2653 -0.0928 3SOL HW1 8 2.116 1.221 0.062 -0.6751 -0.1740 -0.8752 3SOL HW2 9 2.088 1.371 0.119 -1.5301 -0.1405 -1.3781 4SOL OW 10 2.290 1.673 0.909 0.1017 -0.1151 -0.3044 4SOL HW1 11 2.373 1.727 0.889 0.8887 -0.2307 2.2747 4SOL HW2 12 2.312 1.602 0.976 -2.0345 -0.3692 0.1995 5SOL OW 13 2.720 1.224 0.408 -0.2721 0.6764 -0.2836 5SOL HW1 14 2.627 1.259 0.399 -0.8762 -0.5563 0.8405 5SOL HW2 15 2.785 1.297 0.390 -1.4694 1.8826 0.1477 6SOL OW 16 2.025 1.466 2.323 0.0900 -0.3593 -0.2722 6SOL HW1 17 1.960 1.459 2.248 1.0020 -0.2244 -1.1012 6SOL HW2 18 2.029 1.560 2.356 0.3929 -0.2054 -0.7272 7SOL OW 19 1.720 1.931 2.865 -0.0083 -0.0473 -0.7493 7SOL HW1 20 1.794 1.933 2.931 -0.0267 -0.6440 -0.7070 7SOL HW2 21 1.687 1.837 2.853 1.4733 -0.3490 -3.2392 8SOL OW 22 2.057 2.273 1.250 0.0813 -0.0914 -0.4199 8SOL HW1 23 2.028 2.223 1.332 0.6458 -2.1787 -1.4335 8SOL HW2 24 2.096 2.361 1.277 -0.9224 -0.1612 1.4363 9SOL OW 25 1.817 0.939 2.715 0.2973 0.7970 0.8815 9SOL HW1 26 1.786 0.924 2.621 0.7388 0.2704 0.8152 9SOL HW2 27 1.791 0.861 2.772 1.4360 0.3533 0.8294 10SOL OW 28 1.567 0.198 2.706 -0.3046 -0.2573 -0.6652 10SOL HW1 29 1.549 0.250 2.622 0.8643 -0.0528 -0.8204 10SOL HW2 30 1.659 0.157 2.700 -0.2736 -0.3857 0.4436 11SOL OW 31 2.403 1.745 2.614 0.3263 0.0195 0.8663 11SOL HW1 32 2.309 1.720 2.590 -0.0698 0.8347 1.5319 11SOL HW2 33 2.464 1.719 2.540 -0.7141 1.4665 -0.5679 12SOL OW 34 2.148 1.428 2.817 -0.4371 0.4701 -0.2720 12SOL HW1 35 2.194 1.377 2.890 0.6656 -0.1300 -1.3334 12SOL HW2 36 2.053 1.444 2.842 -0.0313 0.4729 1.3730 13SOL OW 37 1.925 1.599 1.329 0.0416 0.2786 0.1166 13SOL HW1 38 1.964 1.632 1.243 0.3564 -0.5381 -0.0615 13SOL HW2 39 1.842 1.547 1.309 -0.3848 0.8449 0.3858 14SOL OW 40 1.639 1.044 0.816 0.8920 0.1736 0.1149 14SOL HW1 41 1.669 1.138 0.800 0.7853 0.0032 -1.1998 14SOL HW2 42 1.687 0.982 0.754 0.1243 -0.4936 0.1628 15SOL OW 43 1.904 1.892 1.705 0.2712 -0.6282 0.0821 15SOL HW1 44 1.805 1.876 1.716 -0.4498 2.1262 -1.4446 15SOL HW2 45 1.932 1.865 1.612 0.4341 0.6196 -0.2478 16SOL OW 46 1.356 0.239 1.551 0.3086 -0.6438 0.0839 16SOL HW1 47 1.273 0.246 1.496 0.2801 1.3512 0.3225 16SOL HW2 48 1.354 0.153 1.603 -1.2783 -0.9346 -0.4068 17SOL OW 49 2.677 0.457 2.402 -0.8119 -0.2882 -0.4194 17SOL HW1 50 2.702 0.506 2.319 -1.6274 -1.6332 -1.5101 17SOL HW2 51 2.698 0.360 2.391 -0.1550 -0.3669 1.2885 18SOL OW 52 1.432 2.816 1.302 -0.2760 -0.3364 0.5007 18SOL HW1 53 1.446 2.914 1.319 -2.1137 0.2182 -0.8721 18SOL HW2 54 1.512 2.779 1.254 -0.2519 0.8972 -0.4524 19SOL OW 55 2.402 0.487 2.448 0.1482 -0.2774 -0.1254 19SOL HW1 56 2.382 0.570 2.395 0.9683 -0.2036 -0.3485 19SOL HW2 57 2.501 0.483 2.465 0.1144 -1.2353 -0.1526 20SOL OW 58 2.210 0.277 1.235 0.0164 0.5007 -0.8061 20SOL HW1 59 2.253 0.267 1.145 -0.8260 1.3848 -1.3216 20SOL HW2 60 2.123 0.228 1.237 0.8830 -1.0852 0.1625 21SOL OW 61 1.812 1.090 1.142 -0.0695 0.7777 -0.3529 21SOL HW1 62 1.894 1.055 1.187 -1.5899 -1.7740 0.6612 21SOL HW2 63 1.776 1.020 1.079 -1.8171 1.5574 -0.2706 22SOL OW 64 2.470 1.338 0.400 -0.2538 0.5050 -0.3236 22SOL HW1 65 2.405 1.308 0.469 -0.7932 2.5832 0.1261 22SOL HW2 66 2.438 1.309 0.309 -0.6155 -0.4203 0.0901 23SOL OW 67 1.294 2.653 1.453 0.3199 -0.3179 -0.1996 23SOL HW1 68 1.330 2.713 1.382 -3.1704 0.6939 -1.3495 23SOL HW2 69 1.216 2.698 1.498 -1.4824 -3.3084 -0.0283 24SOL OW 70 2.510 1.562 1.148 0.2015 0.0374 -0.3587 24SOL HW1 71 2.562 1.643 1.121 0.3739 0.0553 0.0265 24SOL HW2 72 2.566 1.504 1.207 0.3784 -0.7896 -1.3265 25SOL OW 73 2.073 0.472 1.091 -0.2424 0.1438 -0.1781 25SOL HW1 74 2.016 0.424 1.024 -1.0081 -0.0045 0.5506 25SOL HW2 75 2.130 0.406 1.140 0.0277 0.2004 -0.4205 26SOL OW 76 1.625 2.708 1.986 -0.3856 0.1236 -0.7379 26SOL HW1 77 1.704 2.685 1.929 0.9305 0.5549 0.8366 26SOL HW2 78 1.596 2.802 1.967 0.7237 0.6359 0.0197 27SOL OW 79 1.694 2.651 0.332 0.2145 0.4334 0.5769 27SOL HW1 80 1.633 2.571 0.335 1.5118 -0.6134 0.1531 27SOL HW2 81 1.699 2.692 0.423 -0.1142 -0.2502 0.9164 28SOL OW 82 2.393 0.734 2.257 -0.2275 0.6468 -0.1802 28SOL HW1 83 2.397 0.744 2.157 0.8102 0.3008 -0.1843 28SOL HW2 84 2.372 0.822 2.298 -2.2077 0.4943 -0.7703 29SOL OW 85 1.800 0.665 2.389 -0.1195 -0.4568 -0.1274 29SOL HW1 86 1.790 0.606 2.469 0.7105 -0.4010 0.0170 29SOL HW2 87 1.776 0.614 2.306 0.6738 -1.0285 -0.0114 30SOL OW 88 2.074 2.621 2.219 0.3712 0.7589 0.2110 30SOL HW1 89 2.021 2.626 2.304 0.8347 -0.6854 0.6174 30SOL HW2 90 2.172 2.615 2.241 0.5415 1.0586 -0.4504 31SOL OW 91 1.917 2.311 2.771 -0.2300 0.1465 -1.1336 31SOL HW1 92 1.958 2.317 2.862 -2.5742 -1.9337 0.2050 31SOL HW2 93 1.960 2.237 2.720 0.0695 0.3318 -1.1551 32SOL OW 94 2.048 1.828 0.795 0.1731 0.2263 0.0568 32SOL HW1 95 2.122 1.895 0.806 0.3429 -0.1300 1.1262 32SOL HW2 96 2.068 1.769 0.717 0.7320 0.4983 -0.0086 33SOL OW 97 1.590 1.399 0.367 -0.4009 -0.1459 0.1144 33SOL HW1 98 1.521 1.328 0.377 -0.7622 0.1651 -0.1083 33SOL HW2 99 1.672 1.361 0.325 -1.6204 0.1367 -2.7839 34SOL OW 100 2.471 2.713 1.787 0.5834 -0.2715 0.6415 34SOL HW1 101 2.567 2.734 1.806 0.8170 -1.9381 1.4353 34SOL HW2 102 2.413 2.784 1.828 1.4397 0.6514 0.3151 35SOL OW 103 1.487 1.061 2.301 0.1056 0.6461 -0.6774 35SOL HW1 104 1.476 1.087 2.396 0.7534 -0.0683 -0.3889 35SOL HW2 105 1.452 1.133 2.241 -0.0123 1.2355 0.0967 36SOL OW 106 2.206 1.128 2.071 -0.1043 0.4702 0.5481 36SOL HW1 107 2.145 1.199 2.035 0.2496 -0.1327 -1.3741 36SOL HW2 108 2.300 1.146 2.042 -0.2332 -1.5846 -1.4601 37SOL OW 109 1.506 2.145 2.027 -0.0060 -0.0893 -0.1762 37SOL HW1 110 1.584 2.207 2.022 -0.6596 0.9474 1.6257 37SOL HW2 111 1.538 2.051 2.016 1.1712 0.4355 -1.6461 38SOL OW 112 1.691 1.771 1.126 0.0930 0.1724 0.3964 38SOL HW1 113 1.741 1.687 1.108 1.0630 0.4512 1.6111 38SOL HW2 114 1.745 1.829 1.188 0.0246 2.2301 -1.3527 39SOL OW 115 2.059 1.727 0.554 -0.3076 -0.4914 0.2837 39SOL HW1 116 1.980 1.773 0.513 1.2683 0.1600 -2.2518 39SOL HW2 117 2.036 1.632 0.574 -2.4126 0.2775 1.8743 40SOL OW 118 1.286 0.994 0.566 0.6400 -0.2381 -0.7876 40SOL HW1 119 1.314 0.930 0.638 0.6199 -0.4398 -0.9588 40SOL HW2 120 1.207 0.956 0.518 0.0004 0.3761 -0.2331 41SOL OW 121 2.710 0.559 1.661 0.2735 0.0959 0.1860 41SOL HW1 122 2.762 0.594 1.583 1.8338 0.8774 1.5000 41SOL HW2 123 2.765 0.490 1.709 -0.5857 -0.2547 0.6888 42SOL OW 124 2.168 1.541 1.490 -0.4625 0.1348 -0.2689 42SOL HW1 125 2.071 1.520 1.479 -0.5535 0.6510 -0.4697 42SOL HW2 126 2.203 1.580 1.405 0.0806 -0.6348 -0.4150 43SOL OW 127 1.473 2.940 2.245 -0.1564 0.2986 -0.3196 43SOL HW1 128 1.555 2.973 2.199 0.1596 0.9428 0.6703 43SOL HW2 129 1.477 2.840 2.253 -0.2996 0.1555 -1.7987 44SOL OW 130 2.079 2.411 1.672 0.2848 -0.3281 -0.4987 44SOL HW1 131 2.095 2.460 1.758 -0.9620 -0.6969 -0.0347 44SOL HW2 132 2.148 2.437 1.605 1.5388 -0.3598 0.7510 45SOL OW 133 1.449 2.412 1.400 -0.0666 -0.1122 0.0075 45SOL HW1 134 1.410 2.501 1.424 -1.1442 -0.9103 1.3921 45SOL HW2 135 1.465 2.408 1.301 0.3533 1.7252 -0.0384 46SOL OW 136 2.260 2.369 2.543 0.1550 -0.4632 0.4674 46SOL HW1 137 2.267 2.278 2.502 0.3773 -0.7693 1.1578 46SOL HW2 138 2.166 2.402 2.534 0.0359 -0.8288 0.3374 47SOL OW 139 2.153 0.542 1.612 -0.3156 0.5095 -0.3967 47SOL HW1 140 2.125 0.579 1.700 0.2198 0.0202 -0.0119 47SOL HW2 141 2.074 0.538 1.550 -1.1264 -0.8922 0.6781 48SOL OW 142 1.633 1.299 2.432 0.0995 -0.4828 0.4736 48SOL HW1 143 1.630 1.288 2.333 0.1329 -2.8511 0.6752 48SOL HW2 144 1.725 1.279 2.466 0.7947 2.7761 0.8205 49SOL OW 145 2.141 1.401 1.198 0.6349 0.4964 0.1264 49SOL HW1 146 2.112 1.448 1.115 0.6990 -0.8076 -0.6516 49SOL HW2 147 2.195 1.464 1.254 -0.8934 1.9515 0.0585 50SOL OW 148 1.847 2.304 0.378 0.3436 -0.7087 0.3364 50SOL HW1 149 1.777 2.339 0.316 -1.1015 -0.0204 2.2776 50SOL HW2 150 1.930 2.358 0.368 -0.1747 -0.0152 -0.3370 51SOL OW 151 2.211 2.081 1.496 0.0250 0.2092 0.3272 51SOL HW1 152 2.118 2.115 1.509 0.7696 2.2710 0.6745 51SOL HW2 153 2.238 2.028 1.576 -0.6741 0.0268 0.4474 52SOL OW 154 1.660 2.903 0.163 -0.3358 -0.3642 0.0644 52SOL HW1 155 1.658 2.907 0.063 1.0428 -0.8104 0.0092 52SOL HW2 156 1.651 2.808 0.194 0.3744 -0.3510 0.3250 53SOL OW 157 2.325 1.794 0.536 -0.4324 0.1812 -0.5985 53SOL HW1 158 2.381 1.720 0.499 -0.6762 -0.5207 0.3981 53SOL HW2 159 2.228 1.769 0.531 -0.4890 0.2200 0.1689 54SOL OW 160 1.488 0.735 1.579 0.3419 0.4725 0.9173 54SOL HW1 161 1.449 0.822 1.548 0.7164 0.6925 1.0535 54SOL HW2 162 1.455 0.661 1.521 0.1854 0.7356 0.6671 55SOL OW 163 2.218 2.069 0.912 -0.1199 0.5362 -0.6645 55SOL HW1 164 2.292 2.043 0.974 0.2951 1.7470 -0.6123 55SOL HW2 165 2.135 2.086 0.965 -0.3943 -0.6274 -0.7013 56SOL OW 166 2.397 0.107 2.549 0.7043 0.4011 -0.4183 56SOL HW1 167 2.484 0.066 2.524 0.3011 0.2266 -1.5967 56SOL HW2 168 2.413 0.199 2.586 1.3912 0.2862 -0.4173 57SOL OW 169 1.540 2.487 2.129 0.2685 -0.1448 -0.8806 57SOL HW1 170 1.562 2.562 2.066 -0.9099 0.8769 -0.1149 57SOL HW2 171 1.523 2.404 2.076 -1.8747 0.9566 -2.0620 58SOL OW 172 2.008 0.934 0.760 -0.6288 -0.7566 0.1847 58SOL HW1 173 1.977 0.888 0.843 -0.2909 0.9987 1.3411 58SOL HW2 174 1.940 0.921 0.688 -1.1147 -2.0053 0.8408 59SOL OW 175 2.405 0.700 0.123 -1.0499 0.1987 0.0959 59SOL HW1 176 2.412 0.766 0.048 -1.2208 0.5553 0.3945 59SOL HW2 177 2.491 0.699 0.174 -0.0830 -1.6416 -1.4146 60SOL OW 178 1.780 0.097 1.018 -0.0628 0.3156 0.0186 60SOL HW1 179 1.721 0.137 1.088 0.0589 -1.1051 0.9774 60SOL HW2 180 1.750 0.127 0.927 -3.0615 -1.2561 0.3712 61SOL OW 181 1.500 0.731 0.455 0.1642 0.1213 -0.0613 61SOL HW1 182 1.480 0.734 0.553 1.0167 -0.8167 0.1554 61SOL HW2 183 1.495 0.637 0.423 0.7201 0.3180 -0.7438 62SOL OW 184 1.456 1.880 1.596 0.0344 0.3461 0.2249 62SOL HW1 185 1.503 1.939 1.530 -1.0079 0.6613 -0.2611 62SOL HW2 186 1.439 1.790 1.554 -0.5185 0.5056 0.1005 63SOL OW 187 1.944 2.972 2.292 0.5152 -0.4628 -0.0811 63SOL HW1 188 1.943 2.911 2.213 0.9023 0.4337 -0.7946 63SOL HW2 189 2.037 2.978 2.328 0.3589 -0.7896 0.3824 64SOL OW 190 1.706 2.538 1.749 -0.1210 0.3412 -0.2252 64SOL HW1 191 1.743 2.484 1.825 0.4864 2.3163 0.9858 64SOL HW2 192 1.644 2.482 1.695 0.9429 -1.7072 0.5625 65SOL OW 193 1.889 1.469 2.108 -0.3008 -0.4153 0.1607 65SOL HW1 194 1.898 1.567 2.093 -0.5606 -0.5220 -0.7833 65SOL HW2 195 1.954 1.420 2.049 -0.7704 -0.8367 -0.0187 66SOL OW 196 1.611 1.667 0.297 -0.0248 -0.1681 -0.2340 66SOL HW1 197 1.597 1.584 0.351 1.5942 -0.6405 -0.4862 66SOL HW2 198 1.544 1.669 0.222 -1.7623 0.0989 1.2647 67SOL OW 199 2.197 2.932 1.114 -0.2055 -0.3632 -0.2182 67SOL HW1 200 2.138 3.004 1.150 -0.4379 -0.7743 0.2380 67SOL HW2 201 2.288 2.969 1.095 -0.6936 0.3621 -1.2442 68SOL OW 202 1.951 0.679 2.075 0.1668 0.9043 -0.3523 68SOL HW1 203 1.864 0.676 2.124 0.9391 -0.0069 1.0392 68SOL HW2 204 1.994 0.768 2.091 0.3177 0.6893 0.4704 69SOL OW 205 1.468 0.273 2.430 0.1851 -0.1905 -0.3093 69SOL HW1 206 1.412 0.204 2.385 0.2510 -0.8525 0.6175 69SOL HW2 207 1.559 0.273 2.389 0.6020 -1.5889 0.5664 70SOL OW 208 1.173 2.650 2.908 -0.0198 -0.3575 -0.1852 70SOL HW1 209 1.095 2.589 2.920 0.1219 -0.2279 1.6154 70SOL HW2 210 1.237 2.610 2.842 -0.7206 -1.3329 -0.2868 71SOL OW 211 2.065 2.899 2.600 -0.6373 0.3987 -0.5555 71SOL HW1 212 2.055 2.808 2.559 1.9741 0.1060 -0.6906 71SOL HW2 213 2.102 2.963 2.532 -0.6596 1.0964 0.0735 72SOL OW 214 1.655 1.786 1.755 0.0006 0.1892 0.1945 72SOL HW1 215 1.694 1.699 1.723 0.6715 0.3452 0.5658 72SOL HW2 216 1.572 1.807 1.702 -0.0102 -0.5349 -0.0862 73SOL OW 217 1.765 0.073 1.766 -0.4209 0.2725 -0.1767 73SOL HW1 218 1.780 0.029 1.677 1.0936 1.6959 -0.6855 73SOL HW2 219 1.846 0.125 1.791 -0.8279 -0.0942 2.0815 74SOL OW 220 1.853 1.693 0.117 0.1217 0.0884 0.2979 74SOL HW1 221 1.863 1.786 0.081 -1.4271 0.6808 1.3154 74SOL HW2 222 1.766 1.685 0.165 0.7962 -1.5420 1.3115 75SOL OW 223 2.570 2.575 0.500 -0.1607 0.2261 -0.1800 75SOL HW1 224 2.619 2.599 0.584 1.7057 0.0907 -1.1596 75SOL HW2 225 2.535 2.481 0.508 -0.3014 0.3395 0.5809 76SOL OW 226 1.672 1.313 2.160 0.3039 0.1371 0.3767 76SOL HW1 227 1.716 1.223 2.170 0.7239 0.2271 -0.5926 76SOL HW2 228 1.742 1.384 2.156 -0.0431 0.6177 1.9001 77SOL OW 229 1.705 0.778 1.725 -0.5223 0.0739 -0.1615 77SOL HW1 230 1.630 0.757 1.663 -0.4444 2.2022 -1.0543 77SOL HW2 231 1.689 0.867 1.768 1.7517 0.8865 -0.8548 78SOL OW 232 2.762 2.705 2.092 -0.2895 -0.3106 -0.0672 78SOL HW1 233 2.835 2.637 2.085 0.2660 0.2569 0.1623 78SOL HW2 234 2.673 2.659 2.085 0.0705 -1.1148 0.5081 79SOL OW 235 2.198 2.206 1.948 -0.7016 -0.5510 -0.1290 79SOL HW1 236 2.218 2.275 1.878 0.3703 -1.7478 -1.0508 79SOL HW2 237 2.221 2.243 2.038 -1.9923 0.9746 -0.3867 80SOL OW 238 2.051 1.658 1.063 -0.3378 0.2026 -0.1952 80SOL HW1 239 1.972 1.631 1.008 -0.5552 0.8787 -0.2258 80SOL HW2 240 2.119 1.703 1.005 -0.3534 0.4776 -0.0061 81SOL OW 241 2.240 1.396 2.569 -0.4919 -0.2859 -0.1731 81SOL HW1 242 2.206 1.408 2.662 -2.2936 1.4246 -0.9742 81SOL HW2 243 2.223 1.303 2.539 -1.0280 -0.5053 0.7666 82SOL OW 244 1.616 0.041 0.386 -0.2713 -0.3298 0.1738 82SOL HW1 245 1.637 3.006 0.302 -1.0172 -0.1714 -0.1131 82SOL HW2 246 1.624 2.994 0.464 -1.2080 -0.9192 -0.1776 83SOL OW 247 1.829 2.038 0.287 0.2655 0.0798 0.4410 83SOL HW1 248 1.737 2.048 0.249 0.2818 0.2729 0.4505 83SOL HW2 249 1.870 2.128 0.300 -1.2939 0.3861 4.8610 84SOL OW 250 2.120 0.424 0.435 -0.4625 0.4540 -0.8941 84SOL HW1 251 2.192 0.454 0.497 -0.8300 -0.1137 -0.1880 84SOL HW2 252 2.144 0.335 0.396 -0.8748 0.1588 -0.4875 85SOL OW 253 1.426 1.073 1.167 0.2872 -0.0433 0.5103 85SOL HW1 254 1.327 1.084 1.172 0.1925 -0.6304 0.0139 85SOL HW2 255 1.471 1.159 1.193 -0.3414 0.1331 1.0410 86SOL OW 256 1.744 1.763 2.423 0.3246 0.3001 -0.1788 86SOL HW1 257 1.843 1.758 2.408 0.3398 -0.9430 0.2734 86SOL HW2 258 1.719 1.857 2.446 1.0860 1.0879 -2.3260 87SOL OW 259 1.872 0.243 2.340 0.0921 0.2086 -0.2666 87SOL HW1 260 1.893 0.145 2.341 -1.0055 -0.0461 -0.6924 87SOL HW2 261 1.874 0.278 2.434 0.0612 -0.3195 -0.0650 88SOL OW 262 2.130 2.686 0.188 0.5186 0.0789 -0.1396 88SOL HW1 263 2.195 2.637 0.129 1.3245 1.4619 -0.4450 88SOL HW2 264 2.037 2.656 0.167 1.0085 -1.8639 0.2287 89SOL OW 265 1.575 1.651 1.453 -0.2153 -0.4221 -0.0390 89SOL HW1 266 1.585 1.746 1.421 0.1310 -0.8958 -1.3970 89SOL HW2 267 1.631 1.591 1.396 0.3516 -1.3355 1.4353 90SOL OW 268 2.286 1.655 1.273 -0.4092 -0.2058 0.0303 90SOL HW1 269 2.295 1.749 1.306 -1.6456 0.0344 -0.2759 90SOL HW2 270 2.368 1.629 1.223 -0.7653 1.3494 -1.4454 91SOL OW 271 2.055 1.325 1.932 -0.0191 -0.0579 -0.1605 91SOL HW1 272 2.115 1.404 1.937 0.0760 -0.1406 0.0134 91SOL HW2 273 2.019 1.315 1.839 -1.6682 1.3863 0.2678 92SOL OW 274 1.954 1.903 1.186 -0.0053 0.1537 -0.2350 92SOL HW1 275 2.009 1.830 1.145 1.5355 0.9700 0.3003 92SOL HW2 276 1.953 1.982 1.125 -1.1914 -0.0883 -0.5524 93SOL OW 277 1.424 2.516 0.312 0.7247 -0.4247 -0.5993 93SOL HW1 278 1.399 2.590 0.250 2.0935 -0.2409 -0.9579 93SOL HW2 279 1.385 2.430 0.279 -3.2629 0.4401 1.2777 94SOL OW 280 1.455 0.524 3.009 0.6641 -0.2724 0.3206 94SOL HW1 281 1.385 0.495 0.059 1.0694 -0.6703 0.5864 94SOL HW2 282 1.511 0.445 2.983 -0.2493 -0.4041 -1.4636 95SOL OW 283 2.432 1.394 2.358 -0.0407 -0.2745 0.3647 95SOL HW1 284 2.376 1.378 2.276 0.4602 -1.1587 0.1872 95SOL HW2 285 2.372 1.405 2.437 -0.5329 0.5892 -0.1044 96SOL OW 286 1.925 2.091 0.629 0.4492 -0.0456 0.0812 96SOL HW1 287 1.853 2.043 0.678 0.1787 0.2499 -0.0189 96SOL HW2 288 1.919 2.189 0.647 1.2206 -0.0793 0.5747 97SOL OW 289 1.581 2.475 0.843 -0.2157 0.6449 -0.5513 97SOL HW1 290 1.603 2.381 0.819 2.8320 1.5465 -1.7212 97SOL HW2 291 1.547 2.523 0.763 0.4051 1.0937 -0.5536 98SOL OW 292 2.516 1.855 0.285 -0.6172 0.5569 -0.1671 98SOL HW1 293 2.539 1.774 0.340 0.1458 0.6115 -0.3953 98SOL HW2 294 2.483 1.826 0.195 -1.5128 0.4768 0.1787 99SOL OW 295 2.072 2.131 2.648 0.0924 -0.8628 0.2824 99SOL HW1 296 2.020 2.046 2.638 0.0030 -0.7092 -0.6166 99SOL HW2 297 2.159 2.123 2.600 -0.1770 -0.2341 -0.3265 100SOL OW 298 2.280 1.003 1.728 -0.4790 0.1981 0.2221 100SOL HW1 299 2.305 1.094 1.762 0.6242 0.8555 -2.1276 100SOL HW2 300 2.359 0.942 1.734 -0.1717 0.4047 -1.2799 101SOL OW 301 2.168 1.994 2.964 0.1559 0.0535 0.5055 101SOL HW1 302 2.189 1.910 2.914 -3.3488 -1.1120 0.7424 101SOL HW2 303 2.194 1.981 0.045 -0.6177 -0.9087 0.6039 102SOL OW 304 1.692 1.919 1.996 -0.3579 0.0857 0.2564 102SOL HW1 305 1.665 1.858 2.070 0.4227 -0.5039 0.0689 102SOL HW2 306 1.668 1.878 1.908 0.9113 -0.3481 0.0978 103SOL OW 307 1.508 1.108 2.601 -0.0384 0.0135 -0.1907 103SOL HW1 308 1.570 1.042 2.643 -0.4005 -1.1868 -1.4605 103SOL HW2 309 1.562 1.178 2.554 0.3583 -0.2901 -0.1977 104SOL OW 310 1.917 0.479 0.228 -0.7068 -0.2869 -0.4995 104SOL HW1 311 1.830 0.443 0.262 -0.2156 -1.7195 -0.6945 104SOL HW2 312 1.986 0.473 0.301 -1.0608 2.1142 0.1112 105SOL OW 313 2.334 2.675 2.813 0.3358 0.3267 -0.4510 105SOL HW1 314 2.382 2.763 2.812 0.6222 0.2345 1.3285 105SOL HW2 315 2.336 2.638 2.906 -0.8782 -0.9700 -0.9177 106SOL OW 316 1.970 2.228 1.509 0.4568 -0.1336 0.6969 106SOL HW1 317 2.001 2.295 1.576 -0.0024 1.5042 -0.6552 106SOL HW2 318 1.874 2.245 1.487 0.6916 -0.3761 -0.6382 107SOL OW 319 2.326 0.529 0.618 0.3057 -0.0112 -0.1038 107SOL HW1 320 2.299 0.574 0.703 2.1270 -0.1864 0.6140 107SOL HW2 321 2.403 0.578 0.576 1.1062 -1.3553 -0.2876 108SOL OW 322 2.167 1.898 2.120 0.3442 -0.4175 0.1117 108SOL HW1 323 2.222 1.856 2.047 -0.4971 -2.4401 0.5849 108SOL HW2 324 2.092 1.950 2.079 -0.3990 -1.9185 -0.4959 109SOL OW 325 1.749 2.317 1.965 0.5055 0.6392 0.4533 109SOL HW1 326 1.788 2.248 1.905 0.2119 0.5010 0.4235 109SOL HW2 327 1.818 2.344 2.033 0.8477 0.8193 0.0412 110SOL OW 328 1.568 1.431 2.988 -0.0593 -0.8851 0.2533 110SOL HW1 329 1.519 1.359 2.938 1.0188 -0.0151 -2.2052 110SOL HW2 330 1.644 1.391 0.023 0.6792 -1.4926 -1.2909 111SOL OW 331 2.301 0.635 0.866 0.1676 -0.0069 -0.2463 111SOL HW1 332 2.235 0.664 0.935 1.1004 0.5530 0.4450 111SOL HW2 333 2.386 0.607 0.911 0.2978 -1.0270 -1.0955 112SOL OW 334 2.395 0.896 1.429 0.7983 0.0319 -0.3868 112SOL HW1 335 2.367 0.958 1.502 -2.3573 0.2254 -1.6286 112SOL HW2 336 2.386 0.802 1.460 1.7500 0.1090 0.1831 113SOL OW 337 1.937 2.384 2.130 -0.0690 0.3706 -0.0324 113SOL HW1 338 1.946 2.473 2.174 -0.1191 -0.5605 1.9722 113SOL HW2 339 2.015 2.327 2.154 -0.5100 -0.4526 -0.5064 114SOL OW 340 2.284 2.317 2.804 0.2168 0.1190 -0.0904 114SOL HW1 341 2.197 2.268 2.806 0.3867 -0.1893 -0.0616 114SOL HW2 342 2.299 2.357 2.714 -0.0178 0.2887 -0.0534 115SOL OW 343 1.967 0.087 0.588 -0.2856 -0.2697 -0.1780 115SOL HW1 344 1.989 0.115 0.495 1.5908 -1.1964 -0.0634 115SOL HW2 345 2.003 3.011 0.605 -0.4491 -0.0528 1.5179 116SOL OW 346 1.461 1.693 0.084 1.1335 0.2228 0.1165 116SOL HW1 347 1.462 1.594 0.066 1.6485 0.4296 -1.1420 116SOL HW2 348 1.493 1.741 0.002 -2.1165 1.6255 -0.4626 117SOL OW 349 2.536 2.242 0.184 0.3337 -0.8750 0.3805 117SOL HW1 350 2.550 2.204 0.093 1.0767 -0.1100 0.1564 117SOL HW2 351 2.510 2.170 0.247 -0.6598 -1.3412 -0.5311 118SOL OW 352 1.661 2.323 0.154 -0.2241 -0.0363 0.0081 118SOL HW1 353 1.673 2.386 0.078 -1.3084 -0.0699 -0.2120 118SOL HW2 354 1.626 2.236 0.120 0.7465 -0.5741 0.3735 119SOL OW 355 2.122 2.522 1.928 0.3549 0.0069 -0.5823 119SOL HW1 356 2.096 2.509 2.023 -0.3052 0.7050 -0.6564 119SOL HW2 357 2.220 2.544 1.923 1.2267 -3.2496 -0.3575 120SOL OW 358 1.599 0.547 1.860 -0.5284 -0.0842 -0.0823 120SOL HW1 359 1.563 0.470 1.807 -0.8340 -0.6649 0.9441 120SOL HW2 360 1.629 0.619 1.798 -2.5737 0.0283 -1.0308 121SOL OW 361 2.410 1.064 1.094 0.3075 -0.2736 -0.3043 121SOL HW1 362 2.440 1.040 1.186 0.8162 -0.1328 -0.4309 121SOL HW2 363 2.474 1.026 1.027 -0.1684 -0.5471 -0.6112 122SOL OW 364 1.969 1.207 0.504 0.5294 0.4899 -0.3756 122SOL HW1 365 2.000 1.202 0.599 -0.2109 0.7583 -0.1165 122SOL HW2 366 2.004 1.128 0.453 0.7961 0.2624 0.1600 123SOL OW 367 1.965 1.474 0.631 -0.3215 -0.6181 -0.1486 123SOL HW1 368 1.983 1.384 0.590 0.7560 0.4870 -2.2881 123SOL HW2 369 1.872 1.502 0.610 -0.2384 -0.6831 -0.6098 124SOL OW 370 2.194 2.133 2.391 -0.5455 -0.2454 0.0345 124SOL HW1 371 2.102 2.127 2.354 -1.1664 -1.0799 1.6288 124SOL HW2 372 2.234 2.042 2.398 -0.4864 -0.1401 1.4250 125SOL OW 373 1.675 0.625 2.119 -0.4228 0.1916 -0.3427 125SOL HW1 374 1.632 0.715 2.129 -0.1818 0.6596 -2.8744 125SOL HW2 375 1.631 0.575 2.045 0.9737 -0.8387 -0.5163 126SOL OW 376 2.442 2.090 1.860 -0.1469 -0.1407 -0.1991 126SOL HW1 377 2.377 2.131 1.924 0.1045 -0.6937 0.4121 126SOL HW2 378 2.423 2.124 1.768 0.0751 1.3764 0.2891 127SOL OW 379 1.612 1.742 2.190 0.5309 -0.5783 0.2820 127SOL HW1 380 1.534 1.679 2.186 0.1510 -0.1137 0.2185 127SOL HW2 381 1.664 1.725 2.273 0.8782 -1.4894 -0.1097 128SOL OW 382 2.569 0.887 1.675 0.5700 0.3023 0.1213 128SOL HW1 383 2.654 0.879 1.727 1.3073 -0.5678 -1.1555 128SOL HW2 384 2.591 0.902 1.578 -0.7503 1.8526 0.0204 129SOL OW 385 2.660 1.786 1.122 -0.8103 0.1874 -0.2225 129SOL HW1 386 2.659 1.788 1.022 -3.1452 1.0324 -0.2464 129SOL HW2 387 2.684 1.877 1.156 0.9811 -0.3446 0.0452 130SOL OW 388 1.695 1.544 2.572 -0.0724 -0.3121 -0.4968 130SOL HW1 389 1.705 1.610 2.498 -2.5597 0.0205 -0.6511 130SOL HW2 390 1.690 1.452 2.535 0.8247 -0.3471 -0.5322 131SOL OW 391 2.197 1.977 0.215 0.0622 0.2432 -0.0378 131SOL HW1 392 2.227 1.884 0.236 1.0662 0.1742 -1.5962 131SOL HW2 393 2.146 2.014 0.292 -2.1137 -2.3065 -0.1274 132SOL OW 394 2.530 1.146 2.274 -0.2228 -0.0902 -0.1932 132SOL HW1 395 2.474 1.094 2.339 -0.6713 -0.3447 -0.7705 132SOL HW2 396 2.543 1.239 2.308 3.1027 -1.2922 2.3672 133SOL OW 397 1.516 2.649 2.827 -0.3515 0.4020 0.1001 133SOL HW1 398 1.457 2.626 2.750 -0.0710 0.5138 -0.1515 133SOL HW2 399 1.486 2.735 2.868 -1.2989 -0.2928 0.9376 134SOL OW 400 1.369 2.633 2.264 -0.2720 -0.7143 -0.3544 134SOL HW1 401 1.455 2.586 2.246 0.5374 0.2266 0.8694 134SOL HW2 402 1.292 2.574 2.238 0.6989 -2.3311 0.3162 135SOL OW 403 1.802 0.776 0.356 -0.2572 -0.1250 0.3750 135SOL HW1 404 1.708 0.810 0.355 -0.9425 -1.8865 0.2498 135SOL HW2 405 1.840 0.779 0.264 -0.2013 0.5459 0.4172 136SOL OW 406 1.876 2.587 0.131 0.0636 -0.1747 -0.7952 136SOL HW1 407 1.810 2.534 0.078 -0.0761 -1.8208 0.9280 136SOL HW2 408 1.827 2.651 0.190 0.0461 -0.6693 -0.2682 137SOL OW 409 2.034 1.524 0.214 -0.3557 0.2005 0.2357 137SOL HW1 410 2.126 1.562 0.220 -0.4386 0.2476 1.7152 137SOL HW2 411 1.970 1.595 0.185 0.1667 -0.0185 -1.5225 138SOL OW 412 1.786 1.829 0.483 -0.2050 -0.3420 -0.4550 138SOL HW1 413 1.745 1.771 0.412 0.1762 -0.3526 -0.6676 138SOL HW2 414 1.817 1.915 0.441 0.1673 -0.4164 -0.3303 139SOL OW 415 1.798 1.555 0.933 0.0749 -0.0389 0.4335 139SOL HW1 416 1.824 1.476 0.988 -1.6436 -1.5776 -0.8442 139SOL HW2 417 1.803 1.531 0.836 -3.2505 0.3932 0.0548 140SOL OW 418 2.217 2.371 2.240 -0.1768 0.3557 -0.0388 140SOL HW1 419 2.225 2.289 2.298 -0.2837 1.6467 1.8992 140SOL HW2 420 2.293 2.433 2.260 0.2303 0.5015 -1.9177 141SOL OW 421 1.642 1.041 0.031 0.0608 0.4016 0.0699 141SOL HW1 422 1.605 0.948 0.030 0.5897 0.1882 -0.2363 141SOL HW2 423 1.589 1.099 2.984 1.0532 -0.2395 -1.4562 142SOL OW 424 2.418 0.006 0.523 -0.0949 -0.0854 -0.3094 142SOL HW1 425 2.358 0.021 0.601 -0.4988 -0.0015 -0.6308 142SOL HW2 426 2.466 0.091 0.501 0.8020 -0.3681 0.4791 143SOL OW 427 2.460 0.822 0.530 0.1329 0.1227 0.3050 143SOL HW1 428 2.389 0.892 0.543 0.4210 0.0406 2.7614 143SOL HW2 429 2.496 0.794 0.619 1.9728 -1.1886 -0.7834 144SOL OW 430 2.467 0.735 1.981 0.2594 -0.3636 -0.3731 144SOL HW1 431 2.371 0.751 1.957 -0.5885 -2.2242 1.4525 144SOL HW2 432 2.518 0.821 1.972 -1.4650 0.6000 -1.7226 145SOL OW 433 2.590 2.127 1.243 0.4805 0.1550 0.4038 145SOL HW1 434 2.570 2.225 1.240 -1.3010 -0.2001 -3.0064 145SOL HW2 435 2.550 2.088 1.326 1.3813 2.2761 1.9318 146SOL OW 436 2.341 1.258 0.614 0.7128 0.3683 -0.5988 146SOL HW1 437 2.300 1.333 0.666 0.7633 1.6413 -2.3300 146SOL HW2 438 2.287 1.175 0.628 -1.2338 1.4803 -1.1215 147SOL OW 439 1.389 2.148 1.771 -0.3761 0.3862 0.5864 147SOL HW1 440 1.412 2.173 1.865 0.3426 0.2181 0.4614 147SOL HW2 441 1.360 2.052 1.768 0.3582 0.1628 0.5225 148SOL OW 442 1.848 3.009 1.392 -0.1763 -0.2143 -0.4130 148SOL HW1 443 1.864 2.949 1.470 1.2661 1.1880 0.4088 148SOL HW2 444 1.750 0.013 1.385 -0.4886 -1.4496 0.1805 149SOL OW 445 1.213 2.963 2.540 0.5435 -0.3099 -0.3132 149SOL HW1 446 1.221 3.015 2.455 0.6556 0.0922 -0.0602 149SOL HW2 447 1.129 2.990 2.588 1.5845 1.1065 0.7861 150SOL OW 448 2.578 1.623 0.456 0.2668 -0.3418 -0.2100 150SOL HW1 449 2.527 1.558 0.400 -0.8523 0.4281 -0.1249 150SOL HW2 450 2.587 1.588 0.549 1.6761 -1.3900 -0.7180 151SOL OW 451 2.252 0.025 0.738 0.0998 0.2141 0.0921 151SOL HW1 452 2.175 2.999 0.786 -0.5165 -0.7389 -1.6379 151SOL HW2 453 2.278 0.111 0.784 -1.2410 -0.0141 1.3515 152SOL OW 454 2.126 1.134 2.326 0.0847 0.2104 0.0662 152SOL HW1 455 2.180 1.162 2.247 -0.8186 1.1340 -0.2540 152SOL HW2 456 2.145 1.196 2.403 -0.8996 0.8973 -0.2205 153SOL OW 457 1.615 2.729 2.507 -0.8495 0.0528 -0.0486 153SOL HW1 458 1.658 2.700 2.593 -1.6934 2.4129 1.2561 153SOL HW2 459 1.516 2.733 2.520 -1.0671 -0.3423 -1.4288 154SOL OW 460 1.612 2.671 1.166 -0.5368 0.2066 -0.2600 154SOL HW1 461 1.691 2.632 1.213 0.1275 0.5026 -1.1237 154SOL HW2 462 1.545 2.599 1.148 0.2464 -0.3603 -0.9640 155SOL OW 463 1.665 2.025 2.467 0.1827 0.0241 -0.0263 155SOL HW1 464 1.655 2.087 2.544 -1.9595 -1.2240 0.7622 155SOL HW2 465 1.622 2.065 2.386 -1.7339 -0.6373 0.6305 156SOL OW 466 2.409 2.600 2.571 -0.1148 0.1984 0.6594 156SOL HW1 467 2.391 2.631 2.664 -0.6554 0.2339 0.5431 156SOL HW2 468 2.356 2.518 2.552 0.3854 -0.1037 0.5526 157SOL OW 469 1.618 1.114 1.525 0.5136 -0.1494 -0.0094 157SOL HW1 470 1.666 1.077 1.605 0.2521 -0.8224 -0.1587 157SOL HW2 471 1.557 1.188 1.554 1.3069 0.4116 0.2428 158SOL OW 472 1.490 1.187 2.870 0.0764 0.3449 -0.5498 158SOL HW1 473 1.395 1.191 2.899 0.5069 -1.6625 1.4152 158SOL HW2 474 1.494 1.179 2.770 -1.8491 -0.4035 -0.6109 159SOL OW 475 2.269 0.257 1.902 0.6435 0.3823 0.5411 159SOL HW1 476 2.242 0.337 1.955 -1.0659 -0.2394 0.6982 159SOL HW2 477 2.307 0.286 1.814 -0.5055 1.3822 0.3489 160SOL OW 478 2.408 0.910 2.956 0.5051 0.9169 -0.3172 160SOL HW1 479 2.481 0.972 2.983 -0.1562 0.7721 2.0523 160SOL HW2 480 2.319 0.952 2.978 0.0355 -0.6753 1.0317 161SOL OW 481 2.492 2.408 1.218 -0.3583 -0.0931 0.3414 161SOL HW1 482 2.419 2.387 1.152 0.1398 -1.0552 0.0733 161SOL HW2 483 2.581 2.400 1.172 0.1750 -3.2270 1.6232 162SOL OW 484 1.488 0.470 0.356 0.2364 -0.2408 0.2110 162SOL HW1 485 1.395 0.444 0.330 0.3696 0.7153 -1.3100 162SOL HW2 486 1.554 0.419 0.301 0.6954 -1.8830 2.1743 163SOL OW 487 1.885 1.500 2.944 0.5762 -0.4980 0.8191 163SOL HW1 488 1.862 1.417 2.995 -0.0283 -0.0184 1.3477 163SOL HW2 489 1.876 1.579 3.004 -0.9318 0.1679 -0.2449 164SOL OW 490 2.252 2.276 0.703 -0.5422 0.6262 -0.4935 164SOL HW1 491 2.229 2.216 0.780 -1.8346 -1.0266 -2.0854 164SOL HW2 492 2.195 2.358 0.708 -1.2366 0.1363 -0.1488 165SOL OW 493 1.599 2.042 0.089 0.2140 -0.5804 -0.3437 165SOL HW1 494 1.508 2.007 0.110 -0.6332 0.0893 -2.6318 165SOL HW2 495 1.639 1.989 0.015 1.8554 -1.0604 0.8388 166SOL OW 496 1.926 2.180 1.796 -0.0850 0.2151 -0.3752 166SOL HW1 497 1.964 2.273 1.792 1.6749 -0.4021 0.6851 166SOL HW2 498 1.975 2.121 1.732 -0.9039 -0.0868 -0.7318 167SOL OW 499 2.598 2.512 0.235 0.6061 -0.0508 0.3890 167SOL HW1 500 2.590 2.414 0.215 -0.1154 0.4530 -2.1019 167SOL HW2 501 2.575 2.528 0.331 0.1403 -2.2530 0.6999 168SOL OW 502 2.285 1.713 2.861 -0.0341 -0.3671 -0.2549 168SOL HW1 503 2.234 1.631 2.836 -1.2654 1.1339 -3.0847 168SOL HW2 504 2.341 1.742 2.784 -0.0282 1.7394 0.4891 169SOL OW 505 1.736 2.452 2.957 -0.6483 -0.6278 0.1081 169SOL HW1 506 1.801 2.419 2.889 0.7933 -0.7056 1.4658 169SOL HW2 507 1.653 2.486 2.911 0.5472 -0.0236 -1.7117 170SOL OW 508 1.991 2.380 2.477 0.2583 -0.0369 -0.0779 170SOL HW1 509 1.921 2.374 2.548 1.0687 2.0476 0.9876 170SOL HW2 510 1.961 2.329 2.396 -0.2257 -3.4350 2.0653 171SOL OW 511 2.621 0.760 0.797 -0.4017 0.3028 0.4541 171SOL HW1 512 2.598 0.700 0.874 -0.4385 0.7012 0.7541 171SOL HW2 513 2.642 0.704 0.717 -0.1862 -0.1191 0.8013 172SOL OW 514 1.766 1.548 1.669 0.3608 0.1762 -0.2016 172SOL HW1 515 1.807 1.458 1.686 0.2091 0.2591 0.6532 172SOL HW2 516 1.748 1.558 1.571 -0.3134 -1.0327 -0.2275 173SOL OW 517 1.509 2.547 0.600 0.1287 -0.5372 0.3854 173SOL HW1 518 1.485 2.515 0.509 -0.8615 -0.8382 0.7406 173SOL HW2 519 1.574 2.623 0.592 0.0566 -0.5611 -0.5684 174SOL OW 520 2.113 0.256 2.744 0.4410 -0.2720 0.4750 174SOL HW1 521 2.089 0.160 2.761 1.9587 -0.4916 1.5894 174SOL HW2 522 2.212 0.265 2.738 0.2854 1.0800 -0.7655 175SOL OW 523 2.332 2.517 0.014 0.0689 0.0954 -0.4392 175SOL HW1 524 2.408 2.519 0.079 0.4492 2.0965 -0.8626 175SOL HW2 525 2.331 2.430 2.981 2.0893 0.0133 -0.4101 176SOL OW 526 1.287 2.960 0.056 0.0527 -0.3458 -0.0620 176SOL HW1 527 1.197 2.918 0.043 1.7379 -4.4742 -0.0921 176SOL HW2 528 1.333 2.967 2.983 0.7771 -1.0205 0.2464 177SOL OW 529 1.483 2.437 1.096 -0.2533 0.1583 0.2722 177SOL HW1 530 1.479 2.464 0.999 -2.3846 -1.5872 -0.1919 177SOL HW2 531 1.457 2.341 1.105 -0.9420 0.5214 2.6864 178SOL OW 532 2.025 0.148 0.330 -0.9875 -0.2174 -0.0675 178SOL HW1 533 1.989 0.176 0.241 1.5628 1.9137 -0.5622 178SOL HW2 534 2.081 0.065 0.318 -1.6392 -0.6498 -0.1905 179SOL OW 535 1.846 0.620 1.172 0.0794 0.1540 -0.6748 179SOL HW1 536 1.754 0.583 1.165 0.6328 -1.2454 -0.7898 179SOL HW2 537 1.912 0.552 1.140 1.5254 -0.5646 3.2535 180SOL OW 538 1.686 2.167 2.706 -0.0699 0.7441 0.3297 180SOL HW1 539 1.682 2.073 2.742 0.0675 1.2184 1.6466 180SOL HW2 540 1.775 2.206 2.725 -0.2838 1.3023 0.1900 181SOL OW 541 2.463 1.979 2.727 -0.1442 -0.3264 -0.5144 181SOL HW1 542 2.449 1.897 2.671 -0.0486 -0.7747 0.1136 181SOL HW2 543 2.375 2.010 2.763 -0.2250 0.0460 -1.0209 182SOL OW 544 2.055 2.600 2.751 0.6340 0.4386 0.0027 182SOL HW1 545 2.140 2.652 2.744 1.0079 -0.0185 1.0122 182SOL HW2 546 2.057 2.542 2.833 0.0437 -0.8407 -0.8522 183SOL OW 547 2.087 1.252 1.422 0.1369 -0.0843 -0.3611 183SOL HW1 548 2.072 1.161 1.385 0.6269 0.2881 -1.5398 183SOL HW2 549 2.109 1.315 1.347 -2.5763 1.5362 0.0874 184SOL OW 550 1.921 2.854 1.603 -0.2830 0.1170 0.4145 184SOL HW1 551 1.894 2.761 1.578 -0.6584 -0.2072 1.9686 184SOL HW2 552 1.935 2.860 1.701 2.1828 1.1151 0.0634 185SOL OW 553 1.574 0.315 1.689 -0.0163 0.4347 -0.3703 185SOL HW1 554 1.491 0.305 1.635 -0.0063 -2.6068 0.0111 185SOL HW2 555 1.594 0.229 1.737 0.5608 2.5535 3.6655 186SOL OW 556 2.157 2.000 1.769 -0.1076 -0.8537 0.1117 186SOL HW1 557 2.147 2.073 1.836 -0.5296 -0.1486 -0.6885 186SOL HW2 558 2.074 1.944 1.767 -0.2978 -0.5660 -0.1654 187SOL OW 559 1.587 1.690 2.839 0.0243 0.0987 0.6078 187SOL HW1 560 1.606 1.606 2.890 -0.4333 -0.1919 0.3044 187SOL HW2 561 1.591 1.671 2.741 0.7512 0.6243 0.5306 188SOL OW 562 1.681 1.486 1.247 0.0099 -0.2188 0.3482 188SOL HW1 563 1.679 1.491 1.147 -3.6583 -1.3907 0.1893 188SOL HW2 564 1.660 1.392 1.275 -2.0102 0.6867 2.1336 189SOL OW 565 1.899 1.288 2.504 -0.3910 0.2270 0.6691 189SOL HW1 566 1.938 1.363 2.451 0.1249 -0.4870 0.0199 189SOL HW2 567 1.973 1.229 2.537 -0.9084 -1.3306 -0.8451 190SOL OW 568 2.377 0.641 1.545 -0.5857 -0.3107 -0.1038 190SOL HW1 569 2.287 0.597 1.555 0.1266 -1.9934 -0.6567 190SOL HW2 570 2.425 0.637 1.633 -2.0843 3.2346 1.0641 191SOL OW 571 1.688 2.207 0.846 0.1996 0.0346 0.5197 191SOL HW1 572 1.735 2.248 0.924 0.0422 1.0560 0.0940 191SOL HW2 573 1.665 2.112 0.867 0.1612 0.2939 1.7030 192SOL OW 574 2.617 2.906 2.285 0.7652 -0.0474 -0.3428 192SOL HW1 575 2.593 2.895 2.381 0.0577 -2.0144 -0.6950 192SOL HW2 576 2.675 2.830 2.256 0.5058 0.2030 -1.5908 193SOL OW 577 2.396 2.775 0.400 -0.1855 0.0614 -0.1339 193SOL HW1 578 2.403 2.860 0.454 -0.6577 -1.0671 1.8221 193SOL HW2 579 2.450 2.704 0.445 -2.1339 -1.4421 -0.0519 194SOL OW 580 1.550 0.873 1.335 -0.3979 -0.0638 0.3219 194SOL HW1 581 1.496 0.940 1.284 0.9913 1.9174 1.2991 194SOL HW2 582 1.601 0.920 1.407 -0.3793 -2.4148 1.9407 195SOL OW 583 1.784 1.035 1.755 -0.3669 0.5731 0.4578 195SOL HW1 584 1.788 1.036 1.855 3.0017 -1.4875 0.4937 195SOL HW2 585 1.867 0.993 1.718 -1.9607 0.2342 -3.2305 196SOL OW 586 1.926 1.968 0.039 -0.1721 0.5585 0.5460 196SOL HW1 587 2.013 1.985 3.009 -0.7169 1.3651 -0.2283 196SOL HW2 588 1.928 2.002 0.133 0.5333 0.0357 0.7263 197SOL OW 589 2.283 2.777 1.336 0.3331 0.0156 -0.6439 197SOL HW1 590 2.272 2.799 1.239 1.8113 -0.7904 -1.0223 197SOL HW2 591 2.378 2.789 1.363 0.6003 -2.5982 -0.0735 198SOL OW 592 2.402 1.296 0.139 0.0829 0.2863 -0.4575 198SOL HW1 593 2.306 1.294 0.112 0.3730 0.7342 -1.5558 198SOL HW2 594 2.448 1.213 0.107 0.4093 0.7804 -1.2883 199SOL OW 595 1.518 0.862 0.965 -0.2412 0.1044 -0.1811 199SOL HW1 596 1.582 0.921 0.915 -0.0936 1.0077 1.0152 199SOL HW2 597 1.478 0.914 1.041 -1.1313 -0.9548 0.0947 200SOL OW 598 1.489 2.323 2.580 0.3713 -0.1005 -0.7998 200SOL HW1 599 1.553 2.280 2.644 -1.3355 -1.3594 0.1500 200SOL HW2 600 1.498 2.279 2.490 0.5950 -0.5173 -0.5777 201SOL OW 601 2.197 0.923 1.038 0.0153 -0.3933 0.1557 201SOL HW1 602 2.285 0.970 1.033 1.2655 -2.7547 -2.4096 201SOL HW2 603 2.209 0.834 1.080 -1.0067 -0.9589 -0.6999 202SOL OW 604 1.403 0.148 0.197 0.1495 0.1526 -0.0918 202SOL HW1 605 1.358 0.073 0.149 -0.1443 -1.0687 1.9977 202SOL HW2 606 1.465 0.112 0.267 -0.6544 1.8302 1.5768 203SOL OW 607 2.594 1.205 0.679 0.3709 0.4265 0.4663 203SOL HW1 608 2.508 1.231 0.636 -0.0672 -0.3874 0.8319 203SOL HW2 609 2.662 1.184 0.608 0.5316 1.8383 0.1684 204SOL OW 610 1.805 2.650 2.705 0.3969 -0.1322 -0.2175 204SOL HW1 611 1.759 2.650 2.795 1.6095 0.0473 0.4234 204SOL HW2 612 1.903 2.637 2.718 0.7397 0.9954 -1.4443 205SOL OW 613 1.332 2.693 0.130 0.4286 0.2297 0.3325 205SOL HW1 614 1.316 2.792 0.133 1.2791 0.4197 -0.8531 205SOL HW2 615 1.295 2.655 0.045 1.4683 -0.2110 0.0666 206SOL OW 616 2.044 0.950 0.347 0.3741 0.1824 -0.1447 206SOL HW1 617 1.951 0.918 0.363 0.2734 0.3823 -0.3171 206SOL HW2 618 2.106 0.872 0.337 0.2680 0.0532 0.2302 207SOL OW 619 1.987 2.758 0.581 -0.3767 0.3054 0.4468 207SOL HW1 620 2.025 2.788 0.493 -2.4639 -0.2281 -0.7209 207SOL HW2 621 2.016 2.664 0.599 2.9732 1.5105 2.1903 208SOL OW 622 2.552 2.925 0.755 -0.1632 0.3624 0.1663 208SOL HW1 623 2.479 2.948 0.691 0.0162 0.7581 0.0967 208SOL HW2 624 2.577 2.829 0.745 -1.6123 -0.1508 1.1431 209SOL OW 625 1.901 0.581 1.454 -1.1272 0.7008 0.6642 209SOL HW1 626 1.856 0.493 1.468 0.3502 -0.4564 -1.3664 209SOL HW2 627 1.895 0.607 1.357 0.1924 1.8317 0.8509 210SOL OW 628 2.376 0.234 1.029 0.8004 0.3554 -0.0816 210SOL HW1 629 2.343 0.265 0.939 1.3009 -0.4640 -0.5608 210SOL HW2 630 2.460 0.284 1.052 0.5339 0.7451 0.0442 211SOL OW 631 1.536 0.766 0.009 -0.2223 0.4405 -0.1363 211SOL HW1 632 1.490 0.805 0.089 1.9819 -1.0021 1.9760 211SOL HW2 633 1.504 0.673 3.010 0.9454 -0.0693 0.4622 212SOL OW 634 1.412 2.097 1.335 -0.3094 0.5039 -0.0700 212SOL HW1 635 1.348 2.146 1.395 -0.0809 1.0372 -0.2535 212SOL HW2 636 1.506 2.125 1.357 -0.2597 1.2198 -1.1191 213SOL OW 637 1.534 0.524 2.508 0.0807 0.6327 -0.2286 213SOL HW1 638 1.454 0.584 2.509 0.7040 1.4738 -0.2252 213SOL HW2 639 1.511 0.438 2.462 -0.2016 1.7405 -2.2535 214SOL OW 640 2.333 0.976 2.396 -0.1353 -0.2220 -0.1945 214SOL HW1 641 2.247 1.019 2.372 -1.0617 -1.3647 0.9512 214SOL HW2 642 2.328 0.939 2.489 1.1251 -1.4792 -0.5874 215SOL OW 643 2.229 0.691 1.168 0.0757 -0.0431 -0.3855 215SOL HW1 644 2.300 0.654 1.228 -0.6455 0.1857 0.6190 215SOL HW2 645 2.161 0.620 1.149 -0.4257 0.2720 0.1963 216SOL OW 646 1.451 0.896 0.224 0.3384 0.2909 0.1931 216SOL HW1 647 1.407 0.984 0.244 -0.0907 -0.1729 1.3999 216SOL HW2 648 1.449 0.839 0.306 0.9101 -0.7253 -0.4824 217SOL OW 649 2.109 0.893 2.927 -0.2416 0.5070 0.2355 217SOL HW1 650 2.061 0.967 2.879 -2.3482 -0.7425 0.3239 217SOL HW2 651 2.097 0.807 2.878 -0.8283 -0.4462 1.9643 218SOL OW 652 1.938 0.367 0.895 -0.4054 -0.1983 0.1129 218SOL HW1 653 1.890 0.453 0.875 -0.1941 -0.2498 -0.6271 218SOL HW2 654 1.893 0.292 0.847 0.7987 -0.1529 -1.1325 219SOL OW 655 2.043 2.708 1.154 0.1477 0.0162 -0.1954 219SOL HW1 656 1.960 2.759 1.133 0.4937 0.8068 0.3044 219SOL HW2 657 2.121 2.771 1.156 0.4504 -0.3677 1.2963 220SOL OW 658 2.247 1.477 0.712 0.3166 0.2955 -0.1050 220SOL HW1 659 2.154 1.480 0.674 -0.2656 0.4939 1.2862 220SOL HW2 660 2.259 1.552 0.776 0.8850 -0.6861 0.9774 221SOL OW 661 2.686 0.368 0.800 -0.2380 -0.2129 0.4513 221SOL HW1 662 2.669 0.372 0.898 -1.5078 -0.5413 0.2603 221SOL HW2 663 2.722 0.278 0.775 2.9503 0.8078 1.0019 222SOL OW 664 2.726 0.121 0.658 0.5230 0.0834 -0.3615 222SOL HW1 665 2.756 0.095 0.566 2.0509 0.2949 0.0642 222SOL HW2 666 2.689 0.041 0.705 1.9929 -0.5869 -0.3030 223SOL OW 667 2.647 0.967 0.373 -0.1271 -0.0818 -0.1028 223SOL HW1 668 2.680 1.061 0.379 -0.4791 0.0189 0.3826 223SOL HW2 669 2.608 0.940 0.461 1.5695 -1.2992 0.3254 224SOL OW 670 2.573 1.075 0.105 0.0637 0.3125 0.4330 224SOL HW1 671 2.665 1.113 0.103 0.7019 -1.0162 2.2083 224SOL HW2 672 2.563 1.015 0.184 -2.0348 -0.3549 -0.2622 225SOL OW 673 1.664 1.919 1.405 0.2610 -0.1369 0.4788 225SOL HW1 674 1.759 1.891 1.419 0.3471 -1.0309 -1.4879 225SOL HW2 675 1.662 2.000 1.345 -0.2067 0.0364 0.7246 226SOL OW 676 2.252 0.982 0.629 0.3280 0.5444 -0.0833 226SOL HW1 677 2.196 0.967 0.548 0.4585 -2.1983 0.2484 226SOL HW2 678 2.199 0.958 0.711 0.3016 2.9559 0.6971 227SOL OW 679 2.035 2.945 0.890 -0.0987 -0.6194 0.2431 227SOL HW1 680 1.941 2.914 0.883 -0.7110 0.7339 1.7903 227SOL HW2 681 2.076 2.909 0.974 0.8203 -1.2584 -0.4501 228SOL OW 682 1.884 0.876 0.091 0.6687 0.5521 0.2488 228SOL HW1 683 1.962 0.834 0.045 1.3767 2.0404 0.0292 228SOL HW2 684 1.825 0.920 0.024 -0.0524 -0.0486 0.4765 229SOL OW 685 2.252 0.895 2.670 -0.8948 0.2785 -0.0728 229SOL HW1 686 2.210 0.805 2.684 -1.9435 0.8801 0.8744 229SOL HW2 687 2.303 0.921 2.752 -0.7792 0.6437 -0.2562 230SOL OW 688 2.277 1.329 1.646 0.2168 -0.0335 -0.1378 230SOL HW1 689 2.288 1.418 1.601 2.1371 0.0019 0.2866 230SOL HW2 690 2.206 1.277 1.600 -0.5572 1.4907 -0.7534 231SOL OW 691 2.554 2.826 2.555 -0.2930 -0.3414 0.2943 231SOL HW1 692 2.529 2.730 2.564 -0.8723 -0.2336 -0.0849 231SOL HW2 693 2.504 2.880 2.622 1.3217 -0.4967 1.6911 232SOL OW 694 1.983 0.107 1.214 -0.2207 -0.5638 -0.0175 232SOL HW1 695 1.937 0.074 1.296 -1.0003 1.2029 0.2987 232SOL HW2 696 1.921 0.097 1.135 -0.5174 0.2153 0.1050 233SOL OW 697 2.175 2.539 0.952 0.2787 0.0491 0.6805 233SOL HW1 698 2.138 2.599 1.022 -0.4757 1.3679 -0.7868 233SOL HW2 699 2.132 2.559 0.864 0.5209 -2.1789 -0.0191 234SOL OW 700 1.356 2.742 2.525 -0.4651 -0.5624 -0.3506 234SOL HW1 701 1.302 2.823 2.546 0.5707 0.0561 -0.0514 234SOL HW2 702 1.353 2.724 2.426 -1.2382 -0.5646 -0.3341 235SOL OW 703 2.139 2.092 0.449 0.1263 0.3429 0.4256 235SOL HW1 704 2.060 2.056 0.499 1.5950 -2.4306 0.9611 235SOL HW2 705 2.207 2.124 0.515 0.1731 1.1326 0.0064 236SOL OW 706 2.096 0.641 2.821 0.7276 -0.8017 -0.1847 236SOL HW1 707 2.122 0.644 2.724 -0.6207 -2.7100 -0.6591 236SOL HW2 708 2.042 0.559 2.838 1.9790 -1.1698 2.4719 237SOL OW 709 1.276 0.065 2.292 0.0197 -0.6798 0.4281 237SOL HW1 710 1.357 0.014 2.263 0.7429 0.9000 -0.4715 237SOL HW2 711 1.207 0.062 2.220 0.0011 -0.5317 0.4397 238SOL OW 712 1.431 1.153 0.377 -0.3026 0.1272 0.0205 238SOL HW1 713 1.391 1.103 0.454 0.9534 0.9138 1.2444 238SOL HW2 714 1.501 1.097 0.333 0.3700 0.3916 0.7299 239SOL OW 715 1.898 0.144 0.069 0.1721 -0.1180 -0.0475 239SOL HW1 716 1.875 0.059 0.021 0.7331 -0.1195 -0.3274 239SOL HW2 717 1.987 0.176 0.037 0.2744 0.2097 0.5613 240SOL OW 718 1.820 2.346 0.647 -0.1823 0.3743 -0.0996 240SOL HW1 719 1.756 2.284 0.691 1.4772 -1.6070 -0.3282 240SOL HW2 720 1.807 2.343 0.548 0.0014 0.2667 -0.1210 241SOL OW 721 2.635 0.327 1.103 0.2231 0.1673 0.3713 241SOL HW1 722 2.671 0.407 1.151 2.1398 -1.1526 1.2580 241SOL HW2 723 2.657 0.244 1.154 -1.4661 -0.9860 -0.6603 242SOL OW 724 2.543 2.415 0.790 -0.2961 1.0935 0.0754 242SOL HW1 725 2.485 2.389 0.868 0.0963 0.8369 0.2850 242SOL HW2 726 2.513 2.366 0.709 0.5057 -0.1374 0.4904 243SOL OW 727 2.435 0.283 1.400 -0.2793 0.1256 0.1492 243SOL HW1 728 2.420 0.307 1.496 0.3270 1.5511 -0.0801 243SOL HW2 729 2.347 0.283 1.352 -0.3918 1.2762 0.3235 244SOL OW 730 1.738 0.727 2.854 -0.1617 0.5331 -0.0699 244SOL HW1 731 1.672 0.732 2.929 0.9082 2.0283 0.8381 244SOL HW2 732 1.822 0.682 2.886 -0.8947 -2.0022 -1.4046 245SOL OW 733 1.775 0.328 1.476 -0.5940 0.1220 -0.2945 245SOL HW1 734 1.867 0.296 1.497 -0.2897 0.3866 -1.1817 245SOL HW2 735 1.724 0.341 1.561 0.4509 0.7681 0.2560 246SOL OW 736 1.658 2.951 2.899 -0.0977 0.0019 0.5826 246SOL HW1 737 1.734 2.999 2.855 -0.6306 1.6589 1.3993 246SOL HW2 738 1.575 2.962 2.844 -0.3209 0.4225 0.9922 247SOL OW 739 2.016 0.306 2.123 0.3677 0.5430 0.2366 247SOL HW1 740 1.964 0.291 2.207 0.8622 0.3981 0.5289 247SOL HW2 741 2.114 0.298 2.144 0.5350 1.3916 -0.1733 248SOL OW 742 2.201 2.936 0.288 0.1627 -0.2736 -0.3617 248SOL HW1 743 2.163 2.855 0.245 1.8027 -0.7214 -1.0402 248SOL HW2 744 2.257 2.910 0.366 -0.0668 0.2859 -0.0018 249SOL OW 745 1.273 0.394 0.162 0.2935 -0.1965 -0.1493 249SOL HW1 746 1.188 0.407 0.112 -0.9480 -0.5911 1.7293 249SOL HW2 747 1.305 0.300 0.151 0.3379 -0.1310 -0.6066 250SOL OW 748 2.658 0.576 2.068 -0.0548 -0.1242 0.2813 250SOL HW1 749 2.578 0.632 2.049 0.7748 0.4720 -1.6926 250SOL HW2 750 2.737 0.613 2.020 1.8505 0.2787 3.4144 251SOL OW 751 2.200 0.743 0.315 -0.1180 -0.0991 -0.0536 251SOL HW1 752 2.190 0.661 0.371 -0.4841 -0.9832 -1.3432 251SOL HW2 753 2.282 0.733 0.257 -0.6405 0.0573 -0.8322 252SOL OW 754 2.343 0.302 0.780 -0.1417 0.0635 0.2105 252SOL HW1 755 2.434 0.294 0.738 -1.3534 -2.0318 -2.2717 252SOL HW2 756 2.288 0.366 0.727 -0.6955 -0.1132 0.5664 253SOL OW 757 2.508 0.610 1.026 -0.2135 -0.4878 -0.3247 253SOL HW1 758 2.532 0.513 1.029 -0.3000 -0.5597 -1.3855 253SOL HW2 759 2.494 0.644 1.119 0.6424 -1.2769 0.1107 254SOL OW 760 1.749 2.973 2.477 0.1848 -0.0376 -0.1507 254SOL HW1 761 1.822 2.947 2.414 -0.1712 -0.9456 -0.1913 254SOL HW2 762 1.682 2.899 2.484 -1.3373 1.2067 -0.9710 255SOL OW 763 2.501 2.719 1.513 0.2737 0.4847 0.0147 255SOL HW1 764 2.532 2.807 1.477 0.5373 0.5267 0.3318 255SOL HW2 765 2.498 2.723 1.613 0.3247 0.1236 0.0337 256SOL OW 766 2.378 0.354 2.675 0.1807 0.1050 0.0560 256SOL HW1 767 2.413 0.396 2.758 0.0251 -0.4751 0.4212 256SOL HW2 768 2.387 0.418 2.599 1.0906 0.3407 0.3475 257SOL OW 769 2.420 2.453 1.831 0.0270 0.6008 0.2571 257SOL HW1 770 2.424 2.388 1.755 0.7803 0.1223 0.6946 257SOL HW2 771 2.430 2.546 1.795 -2.5584 0.6516 -0.5523 258SOL OW 772 2.124 0.313 0.051 0.1877 0.1253 0.1226 258SOL HW1 773 2.109 0.392 0.110 3.0579 0.5819 0.3881 258SOL HW2 774 2.119 0.341 2.971 1.3083 0.7158 0.2159 259SOL OW 775 2.194 0.536 2.072 0.0916 -0.6117 -0.9691 259SOL HW1 776 2.262 0.605 2.046 0.2999 -0.4843 -0.1319 259SOL HW2 777 2.103 0.576 2.067 0.2744 0.0760 0.4926 260SOL OW 778 1.552 0.669 1.146 0.0272 0.4188 0.1556 260SOL HW1 779 1.535 0.728 1.067 1.1870 1.5602 0.7169 260SOL HW2 780 1.558 0.726 1.229 2.2587 -0.3245 0.5676 261SOL OW 781 1.483 1.390 1.515 -0.4513 -0.0963 0.1477 261SOL HW1 782 1.454 1.485 1.513 -0.5051 -0.0953 0.9250 261SOL HW2 783 1.492 1.356 1.421 1.6065 1.2673 -0.2024 262SOL OW 784 1.989 2.671 2.470 0.0554 -0.7703 -0.3462 262SOL HW1 785 1.906 2.716 2.505 1.1913 0.2188 1.2685 262SOL HW2 786 1.985 2.573 2.491 0.1154 -0.4147 1.5194 263SOL OW 787 1.908 2.798 2.098 -0.0393 -0.7989 -0.3833 263SOL HW1 788 1.819 2.766 2.130 -1.0007 -1.5376 -3.4556 263SOL HW2 789 1.979 2.734 2.129 -0.4195 -0.0193 2.3910 264SOL OW 790 1.627 0.293 2.988 -0.3844 -0.0598 0.0828 264SOL HW1 791 1.598 0.240 2.907 -2.5457 0.2447 0.5881 264SOL HW2 792 1.624 0.234 0.053 -0.5212 0.2279 0.2893 265SOL OW 793 2.452 0.168 2.070 -0.6302 -0.1760 -0.5064 265SOL HW1 794 2.387 0.169 1.994 -2.4015 -0.2993 0.9175 265SOL HW2 795 2.421 0.233 2.140 0.3350 -0.8601 0.5829 266SOL OW 796 2.048 0.802 2.404 0.1150 -0.3379 -0.2619 266SOL HW1 797 1.961 0.754 2.406 0.1903 -0.5055 2.1453 266SOL HW2 798 2.038 0.887 2.351 -1.5549 -0.2709 0.0993 267SOL OW 799 1.565 0.505 0.808 -0.1824 0.1353 -0.2775 267SOL HW1 800 1.579 0.460 0.719 4.1468 -0.6145 0.5955 267SOL HW2 801 1.652 0.535 0.845 -1.6307 -0.5119 4.2637 268SOL OW 802 1.583 2.987 1.944 0.0176 0.0003 -0.4266 268SOL HW1 803 1.641 3.015 1.867 -0.3972 -0.1293 -0.7880 268SOL HW2 804 1.605 0.027 2.024 -0.2120 0.7814 -0.9015 269SOL OW 805 1.544 0.050 1.354 0.3746 0.1160 0.4920 269SOL HW1 806 1.501 0.068 1.443 -2.0460 0.8107 -0.7205 269SOL HW2 807 1.567 0.137 1.311 -0.0430 -0.1386 -0.2605 270SOL OW 808 2.198 0.777 1.898 0.7485 0.1399 0.2690 270SOL HW1 809 2.199 0.862 1.845 0.3761 0.1200 0.2235 270SOL HW2 810 2.107 0.735 1.891 0.5706 0.3329 1.2361 271SOL OW 811 1.740 0.853 0.676 -0.2802 0.5368 0.3220 271SOL HW1 812 1.729 0.776 0.740 -0.4017 1.5980 1.6159 271SOL HW2 813 1.680 0.839 0.597 0.0003 -0.8903 0.3290 272SOL OW 814 2.482 2.455 1.478 -0.0530 0.6078 -0.1770 272SOL HW1 815 2.494 2.440 1.380 1.2633 0.3060 0.0081 272SOL HW2 816 2.511 2.548 1.501 0.4126 0.4156 0.0340 273SOL OW 817 1.696 0.083 2.162 -0.2424 0.3181 -0.0874 273SOL HW1 818 1.673 0.166 2.212 -0.7095 -0.4687 1.0533 273SOL HW2 819 1.763 0.030 2.214 -2.1287 -1.4344 0.7165 274SOL OW 820 1.680 0.901 2.444 0.1673 -0.3265 -0.1175 274SOL HW1 821 1.603 0.919 2.383 0.2793 0.3189 -0.0708 274SOL HW2 822 1.717 0.810 2.425 1.9756 0.8880 -2.9801 275SOL OW 823 2.161 0.628 2.575 0.5102 -0.0834 0.1592 275SOL HW1 824 2.126 0.695 2.510 1.7706 1.0684 0.6388 275SOL HW2 825 2.219 0.562 2.527 0.4228 0.0065 -0.0719 276SOL OW 826 1.628 0.392 0.573 0.3076 -0.1377 0.1309 276SOL HW1 827 1.709 0.441 0.543 0.3686 1.4534 2.5499 276SOL HW2 828 1.558 0.394 0.502 0.2928 3.6462 0.0855 277SOL OW 829 1.811 1.117 2.261 -0.2488 -0.4227 -0.2096 277SOL HW1 830 1.775 1.081 2.348 -1.2265 0.5813 -0.1801 277SOL HW2 831 1.909 1.134 2.271 -0.5025 0.4896 0.9876 278SOL OW 832 2.062 0.241 1.591 -0.1937 0.5891 0.0358 278SOL HW1 833 2.031 0.210 1.681 0.5002 -1.4789 -0.3706 278SOL HW2 834 2.118 0.169 1.549 -0.4414 1.5268 -2.0199 279SOL OW 835 2.603 0.439 0.389 0.1405 0.1780 0.3374 279SOL HW1 836 2.587 0.364 0.325 2.3459 -0.6748 0.6810 279SOL HW2 837 2.612 0.525 0.339 -3.8964 0.6189 0.0415 280SOL OW 838 2.712 0.243 1.452 -0.0143 -0.0314 0.0752 280SOL HW1 839 2.621 0.214 1.423 0.1943 -1.1875 0.5138 280SOL HW2 840 2.751 0.173 1.513 0.4948 1.2162 1.2322 281SOL OW 841 2.372 0.071 1.649 0.5521 -0.3876 -0.5971 281SOL HW1 842 2.353 0.169 1.648 -1.1179 -0.6815 -0.6651 281SOL HW2 843 2.286 0.020 1.641 0.5551 -1.9749 5.1385 282SOL OW 844 2.016 2.898 1.852 -0.3548 -0.1118 0.6953 282SOL HW1 845 2.022 2.998 1.861 0.9445 -0.2861 2.5575 282SOL HW2 846 2.004 2.858 1.943 -0.5713 -1.6756 0.0025 283SOL OW 847 1.866 0.561 0.525 -0.2225 -0.1545 -0.1620 283SOL HW1 848 1.847 0.627 0.451 -0.9252 -0.5710 -0.3615 283SOL HW2 849 1.959 0.525 0.514 -0.1100 0.2279 -0.4997 284SOL OW 850 2.514 2.956 1.353 -0.2848 0.0288 0.5900 284SOL HW1 851 2.562 2.947 1.265 -0.5428 -0.7084 0.5208 284SOL HW2 852 2.474 0.032 1.359 0.0977 0.2328 0.1236 285SOL OW 853 1.743 1.278 0.814 -0.5613 -0.3022 -0.4555 285SOL HW1 854 1.840 1.256 0.819 -0.1659 1.4513 0.3614 285SOL HW2 855 1.731 1.363 0.762 -1.1386 2.0021 3.0757 286SOL OW 856 1.679 0.246 1.221 0.3226 -0.2889 0.1690 286SOL HW1 857 1.717 0.311 1.288 1.7895 -0.5348 -0.3763 286SOL HW2 858 1.605 0.289 1.170 1.4946 1.1045 -0.4180 287SOL OW 859 2.308 0.148 0.170 0.0114 0.0067 0.0144 287SOL HW1 860 2.272 0.068 0.218 -0.1492 -0.3023 -0.6232 287SOL HW2 861 2.233 0.209 0.147 0.2759 1.1302 1.8897 288SOL OW 862 1.945 2.143 2.328 0.4469 0.1372 0.3579 288SOL HW1 863 1.935 2.145 2.229 0.5912 1.1248 0.3560 288SOL HW2 864 1.872 2.088 2.368 -0.5977 1.0964 -0.1805 289SOL OW 865 1.565 2.231 2.281 0.1431 0.4047 -0.2048 289SOL HW1 866 1.605 2.319 2.254 1.5209 -0.2238 -0.2895 289SOL HW2 867 1.520 2.189 2.202 -1.3716 1.4311 0.0533 290SOL OW 868 1.651 0.372 2.233 0.0298 0.4714 0.4461 290SOL HW1 869 1.656 0.446 2.165 -0.6621 -0.4318 -0.6268 290SOL HW2 870 1.743 0.335 2.248 0.1255 0.2838 -0.4826 291SOL OW 871 2.607 2.945 1.938 0.2172 -0.2065 -0.4034 291SOL HW1 872 2.677 2.914 2.002 -1.0767 -1.5883 0.4403 291SOL HW2 873 2.553 0.002 1.981 0.5888 0.2629 -0.7211 292SOL OW 874 1.753 0.999 2.032 0.4284 -0.7547 -0.4726 292SOL HW1 875 1.758 1.058 2.112 -2.0054 0.4919 -1.1510 292SOL HW2 876 1.683 0.929 2.047 -1.2886 0.5259 -2.0513 293SOL OW 877 1.949 0.781 0.983 0.5702 -0.3359 -0.2598 293SOL HW1 878 2.029 0.836 1.004 -0.9681 1.8220 0.3952 293SOL HW2 879 1.916 0.736 1.066 -0.2358 0.7428 0.0306 294SOL OW 880 2.513 0.264 0.555 -0.5094 -0.1172 -0.1683 294SOL HW1 881 2.549 0.315 0.477 -0.4989 -2.7506 -2.0034 294SOL HW2 882 2.589 0.220 0.603 -0.6683 0.1961 0.3798 295SOL OW 883 2.470 0.624 1.305 0.0982 0.0224 -0.5106 295SOL HW1 884 2.556 0.573 1.302 -0.7552 -1.5490 0.4616 295SOL HW2 885 2.446 0.643 1.400 -0.0188 1.5690 -0.8266 296SOL OW 886 2.078 2.972 2.851 0.0280 -0.3250 -0.0614 296SOL HW1 887 2.152 2.913 2.882 -0.5015 -0.3042 1.3104 296SOL HW2 888 2.054 2.950 2.757 1.4383 -0.6576 -0.3604 297SOL OW 889 1.952 1.135 2.812 0.2494 -0.6514 0.3186 297SOL HW1 890 1.900 1.063 2.765 -1.1643 0.0591 0.7568 297SOL HW2 891 1.891 1.187 2.872 1.6398 -0.3259 1.5097 298SOL OW 892 1.725 2.724 0.852 -0.6579 0.4140 0.1277 298SOL HW1 893 1.770 2.757 0.934 1.6600 -0.1388 -0.8398 298SOL HW2 894 1.683 2.636 0.870 0.6896 -0.1774 0.5063 299SOL OW 895 2.213 2.525 1.442 -0.3237 -0.0655 0.2962 299SOL HW1 896 2.215 2.622 1.417 -0.3947 0.4377 2.1039 299SOL HW2 897 2.303 2.484 1.426 -0.4228 0.1739 -0.9118 300SOL OW 898 2.268 2.300 0.229 0.0024 0.6178 0.3919 300SOL HW1 899 2.367 2.302 0.220 0.0582 -0.9804 0.2484 300SOL HW2 900 2.239 2.208 0.256 -1.5222 0.7233 -0.7269 301SOL OW 901 2.447 2.974 3.009 0.3652 0.6467 0.3530 301SOL HW1 902 2.398 0.022 0.054 0.0376 -0.6686 1.5270 301SOL HW2 903 2.514 2.923 0.048 1.9701 1.3057 -0.9317 302SOL OW 904 1.789 1.251 0.042 -0.3259 -0.5966 0.1869 302SOL HW1 905 1.746 1.161 0.048 -1.0985 -0.2790 -0.3603 302SOL HW2 906 1.829 1.275 0.130 -0.1401 -1.4580 0.3472 303SOL OW 907 2.621 1.023 0.906 0.1663 0.2226 0.1312 303SOL HW1 908 2.631 0.930 0.870 1.3158 0.2984 0.2015 303SOL HW2 909 2.628 1.089 0.832 -0.7888 0.2618 0.0622 304SOL OW 910 2.027 2.395 0.002 -0.7289 -0.5950 -0.3069 304SOL HW1 911 1.993 2.483 0.034 -0.8830 0.0908 -2.2029 304SOL HW2 912 2.101 2.364 0.061 -0.6208 0.8386 0.3520 305SOL OW 913 2.567 2.780 0.190 0.3246 0.6434 -0.0683 305SOL HW1 914 2.505 2.792 0.267 -1.2330 1.2515 -1.3592 305SOL HW2 915 2.592 2.684 0.182 -4.3418 -0.6874 -2.2556 306SOL OW 916 1.924 2.596 1.513 0.2842 -0.1173 -0.1345 306SOL HW1 917 1.881 2.577 1.601 -1.4909 -1.0063 -1.1329 306SOL HW2 918 2.012 2.549 1.507 0.9810 0.8559 1.5453 307SOL OW 919 2.341 0.361 2.219 -0.2898 0.3245 0.1280 307SOL HW1 920 2.360 0.396 2.311 -0.9660 -0.1334 0.4498 307SOL HW2 921 2.293 0.431 2.166 -1.9239 -0.1888 0.8723 308SOL OW 922 1.271 2.517 2.690 0.1724 0.4291 -0.9333 308SOL HW1 923 1.324 2.432 2.693 -1.6227 -0.7586 -1.4660 308SOL HW2 924 1.291 2.565 2.604 0.6918 0.2102 -0.9407 309SOL OW 925 2.693 0.886 1.364 -0.2352 0.6274 0.0086 309SOL HW1 926 2.721 0.958 1.300 0.3133 -1.9046 -2.8317 309SOL HW2 927 2.594 0.870 1.355 -0.0331 -0.2301 -0.8110 310SOL OW 928 2.211 1.271 0.970 0.2352 0.0687 0.2449 310SOL HW1 929 2.189 1.257 1.067 0.3489 0.7250 0.3666 310SOL HW2 930 2.310 1.261 0.957 0.4037 1.3972 0.4487 311SOL OW 931 2.244 1.399 2.166 0.0507 0.0552 -0.2220 311SOL HW1 932 2.244 1.443 2.076 -2.4050 -2.4429 -1.5844 311SOL HW2 933 2.172 1.439 2.223 0.9027 0.8999 0.2986 312SOL OW 934 1.519 2.354 1.631 -0.3251 0.3613 0.2894 312SOL HW1 935 1.491 2.267 1.671 1.2856 0.1653 1.0617 312SOL HW2 936 1.473 2.367 1.543 1.7053 -2.7741 -1.4364 313SOL OW 937 2.307 2.898 1.893 -0.6514 0.3616 -0.1397 313SOL HW1 938 2.217 2.882 1.852 -0.2254 0.3471 -1.0735 313SOL HW2 939 2.358 2.964 1.838 -1.1841 2.6609 1.9542 314SOL OW 940 2.411 1.977 0.681 -0.0299 0.2625 0.0125 314SOL HW1 941 2.378 1.906 0.618 0.0994 1.1400 -1.0757 314SOL HW2 942 2.345 1.991 0.754 1.8512 -4.1512 2.9878 315SOL OW 943 1.611 1.224 1.285 -0.2016 -0.0243 -0.2728 315SOL HW1 944 1.677 1.186 1.220 0.4249 0.6317 -0.0202 315SOL HW2 945 1.618 1.175 1.372 -0.2839 -0.1746 -0.3496 316SOL OW 946 1.940 1.307 1.667 0.2709 0.0601 0.2568 316SOL HW1 947 1.983 1.327 1.579 0.0833 1.3669 0.4442 316SOL HW2 948 1.908 1.212 1.668 0.1959 0.0568 -1.1134 317SOL OW 949 2.158 2.957 1.541 0.0908 -0.3862 -0.5097 317SOL HW1 950 2.192 2.921 1.454 0.1338 -2.3431 0.2751 317SOL HW2 951 2.076 2.907 1.567 0.5681 -0.4152 0.9976 318SOL OW 952 2.156 1.645 2.596 -0.2433 -0.1184 0.0552 318SOL HW1 953 2.071 1.633 2.648 0.0118 0.5643 0.6517 318SOL HW2 954 2.193 1.556 2.571 -0.7219 -0.4435 0.4794 319SOL OW 955 2.531 1.645 2.403 0.1818 -0.3975 0.5973 319SOL HW1 956 2.627 1.641 2.374 0.0991 0.0775 0.2386 319SOL HW2 957 2.490 1.554 2.393 0.3183 -0.3781 -0.2358 320SOL OW 958 2.484 0.550 1.791 -0.2194 0.3526 -0.3875 320SOL HW1 959 2.569 0.557 1.738 0.5793 -0.7787 0.6950 320SOL HW2 960 2.486 0.616 1.866 -0.4878 0.6031 -0.5973 321SOL OW 961 2.438 1.211 1.919 -0.3850 0.3047 0.0505 321SOL HW1 962 2.474 1.271 1.990 0.3844 0.8855 -0.8078 321SOL HW2 963 2.390 1.265 1.850 -1.5368 -0.3030 0.3574 322SOL OW 964 2.023 0.142 1.856 -0.4554 -0.4156 -0.4618 322SOL HW1 965 1.979 0.181 1.936 0.0578 -1.0058 0.1232 322SOL HW2 966 2.118 0.175 1.851 -0.1449 -1.2340 -0.1923 323SOL OW 967 2.052 1.205 0.759 -0.5312 0.1518 0.3887 323SOL HW1 968 2.049 1.105 0.767 0.0530 -0.0803 -1.6344 323SOL HW2 969 2.119 1.242 0.823 -0.7419 -0.7526 1.1487 324SOL OW 970 2.554 1.530 0.724 0.4801 0.5111 0.1256 324SOL HW1 971 2.462 1.492 0.729 0.7570 -0.0427 1.2368 324SOL HW2 972 2.622 1.456 0.728 0.9920 0.9874 0.4773 325SOL OW 973 1.769 2.608 2.271 -0.3301 0.3355 0.1666 325SOL HW1 974 1.693 2.567 2.222 0.4342 -1.2037 0.2343 325SOL HW2 975 1.734 2.662 2.348 -1.2982 -1.7617 1.2523 326SOL OW 976 2.854 0.672 1.475 -0.2242 0.3449 -0.2610 326SOL HW1 977 2.816 0.756 1.437 0.4419 0.6103 -0.3536 326SOL HW2 978 2.953 0.682 1.486 -0.5378 0.8375 2.9377 327SOL OW 979 1.766 2.350 1.041 0.5438 0.7261 0.2282 327SOL HW1 980 1.829 2.414 1.085 0.6278 1.5569 -1.0354 327SOL HW2 981 1.672 2.385 1.048 0.5159 0.6880 0.0428 328SOL OW 982 1.390 0.020 2.792 -0.5346 -0.4574 -0.3187 328SOL HW1 983 1.338 3.006 2.711 1.6658 -1.4337 -1.4689 328SOL HW2 984 1.436 0.106 2.772 -2.2105 0.8260 0.9746 329SOL OW 985 1.754 0.553 2.631 -0.0777 -0.0421 -0.4998 329SOL HW1 986 1.752 0.618 2.707 -1.5784 -2.2876 1.5285 329SOL HW2 987 1.664 0.550 2.588 0.1396 -0.3794 -0.9323 330SOL OW 988 1.988 2.136 1.040 -0.0691 -0.6995 0.0578 330SOL HW1 989 2.015 2.166 1.132 0.0969 -0.3819 -0.0904 330SOL HW2 990 1.927 2.204 1.000 0.3737 -0.5114 -0.3136 331SOL OW 991 1.943 1.651 1.896 0.4862 -0.0911 0.3802 331SOL HW1 992 1.863 1.597 1.872 -0.1295 1.1343 -0.4696 331SOL HW2 993 1.946 1.733 1.839 0.3509 1.7406 2.8199 332SOL OW 994 2.792 0.889 1.823 -0.7768 -0.0779 -0.6409 332SOL HW1 995 2.770 0.960 1.890 1.0434 0.1384 -0.2377 332SOL HW2 996 2.828 0.808 1.870 1.0225 0.2673 -1.3677 333SOL OW 997 2.733 3.002 0.175 0.4935 -0.3759 0.7716 333SOL HW1 998 2.799 2.976 0.104 -0.2979 -0.3213 0.0083 333SOL HW2 999 2.676 2.923 0.197 -0.0486 -0.0615 0.4893 334SOL OW 1000 2.881 0.405 1.845 0.3703 0.6213 0.0147 334SOL HW1 1001 2.957 0.341 1.837 0.7907 1.3343 -2.4525 334SOL HW2 1002 2.806 0.361 1.895 3.0072 0.6451 4.5657 335SOL OW 1003 2.173 1.040 0.123 0.1556 -0.1068 -0.0591 335SOL HW1 1004 2.112 1.015 0.197 -0.6293 1.2704 -0.2016 335SOL HW2 1005 2.166 0.973 0.049 -0.5502 -0.4276 0.2956 336SOL OW 1006 2.704 0.313 2.056 -0.0126 -0.5319 -0.4956 336SOL HW1 1007 2.619 0.261 2.046 0.1456 -1.1061 0.9044 336SOL HW2 1008 2.682 0.409 2.076 -0.3125 -0.3836 -1.4960 337SOL OW 1009 1.698 1.502 0.632 -0.1500 -0.4410 0.4053 337SOL HW1 1010 1.643 1.577 0.667 -0.7013 -0.2032 -0.9103 337SOL HW2 1011 1.650 1.458 0.556 0.3011 -1.9346 0.9488 338SOL OW 1012 2.570 0.974 2.023 -0.3627 -0.1356 -0.0394 338SOL HW1 1013 2.595 1.009 2.113 1.0238 0.4697 -0.6353 338SOL HW2 1014 2.535 1.049 1.967 2.0615 0.2822 -1.1264 339SOL OW 1015 2.312 1.829 1.920 0.1083 -0.4518 0.3623 339SOL HW1 1016 2.403 1.869 1.933 -0.1323 -0.1529 1.2079 339SOL HW2 1017 2.257 1.889 1.861 -0.0868 0.2259 1.2186 340SOL OW 1018 1.726 2.298 1.430 -0.0855 0.3734 -0.3554 340SOL HW1 1019 1.749 2.381 1.378 -1.8051 -0.5636 -2.7512 340SOL HW2 1020 1.661 2.322 1.502 0.4712 1.3175 -0.1436 341SOL OW 1021 2.422 1.996 1.064 -0.4598 0.4006 0.2269 341SOL HW1 1022 2.465 1.906 1.053 -1.3910 0.1035 -1.4897 341SOL HW2 1023 2.482 2.056 1.116 0.6169 -0.9178 0.5703 342SOL OW 1024 2.344 2.627 2.269 0.1539 0.1343 -0.9240 342SOL HW1 1025 2.389 2.633 2.357 -0.6092 0.8548 -0.5714 342SOL HW2 1026 2.334 2.718 2.229 0.5986 -0.1896 -1.8206 343SOL OW 1027 1.472 3.003 1.662 -0.1197 0.1020 0.6946 343SOL HW1 1028 1.502 2.921 1.613 0.1529 0.6194 -0.0311 343SOL HW2 1029 1.485 2.990 1.760 1.8528 0.0260 0.4702 344SOL OW 1030 1.937 1.832 1.452 0.0281 -0.1487 -0.5556 344SOL HW1 1031 1.950 1.735 1.435 0.3021 -0.4158 0.9891 344SOL HW2 1032 1.950 1.883 1.367 -0.6016 -1.4845 -1.4920 345SOL OW 1033 1.584 1.956 0.961 -0.1566 1.1328 0.6031 345SOL HW1 1034 1.625 1.928 0.874 0.1607 1.6227 0.5904 345SOL HW2 1035 1.614 1.894 1.033 -0.9821 0.2918 0.2549 346SOL OW 1036 2.622 2.668 0.776 -0.0415 -0.1777 -0.7374 346SOL HW1 1037 2.582 2.576 0.781 1.0750 -0.6384 0.2865 346SOL HW2 1038 2.706 2.671 0.830 -0.1831 1.5264 -0.5443 347SOL OW 1039 1.405 2.155 1.076 -0.0105 -0.1653 0.1992 347SOL HW1 1040 1.433 2.099 0.998 -0.1834 0.8990 -0.6487 347SOL HW2 1041 1.400 2.098 1.158 2.1592 -0.9192 -0.1238 348SOL OW 1042 1.548 0.859 2.135 0.8114 0.7722 0.0271 348SOL HW1 1043 1.527 0.930 2.201 1.3439 0.7531 0.2222 348SOL HW2 1044 1.465 0.833 2.085 -0.1743 -0.9385 2.3791 349SOL OW 1045 2.036 2.479 0.670 0.2922 0.4663 0.2734 349SOL HW1 1046 2.060 2.481 0.573 -1.3112 3.3065 -0.1592 349SOL HW2 1047 1.950 2.429 0.682 2.9838 -4.6445 1.1024 350SOL OW 1048 2.708 0.493 1.325 -0.2807 -0.5772 -0.0882 350SOL HW1 1049 2.703 0.422 1.395 1.6896 -0.8671 -0.1768 350SOL HW2 1050 2.765 0.568 1.357 -1.1592 0.3249 -0.5613 351SOL OW 1051 2.347 1.924 1.318 0.2695 0.6399 0.1268 351SOL HW1 1052 2.295 1.981 1.381 -0.6372 0.5734 -0.5497 351SOL HW2 1053 2.360 1.973 1.232 -0.8327 -0.3096 -0.5930 352SOL OW 1054 1.712 0.288 0.273 0.1564 -0.3527 0.3958 352SOL HW1 1055 1.662 0.222 0.328 1.6043 -0.9751 1.0313 352SOL HW2 1056 1.787 0.243 0.225 0.7557 0.6891 0.3014 353SOL OW 1057 1.678 2.092 1.200 0.0962 0.0913 -0.1811 353SOL HW1 1058 1.728 2.177 1.186 0.0028 0.3198 0.8205 353SOL HW2 1059 1.627 2.069 1.117 -1.2751 1.9580 0.0771 354SOL OW 1060 1.780 0.190 0.775 -0.3058 -0.7624 0.1103 354SOL HW1 1061 1.840 0.120 0.734 0.2930 -0.0644 -0.2295 354SOL HW2 1062 1.717 0.224 0.705 -0.4629 -0.8141 0.2257 355SOL OW 1063 2.443 1.855 0.034 -0.1261 0.2296 -0.5368 355SOL HW1 1064 2.400 1.813 2.969 3.2709 -1.4498 -1.6727 355SOL HW2 1065 2.483 1.943 0.008 -1.3971 1.0147 0.0901 356SOL OW 1066 1.926 1.915 2.645 0.0557 -1.0440 0.0840 356SOL HW1 1067 1.954 1.820 2.627 -0.6575 -1.4588 1.0869 356SOL HW2 1068 1.884 1.921 2.735 1.3693 0.5113 0.6396 357SOL OW 1069 2.523 2.167 2.925 -0.1168 -0.7465 0.3967 357SOL HW1 1070 2.447 2.220 2.887 1.5376 1.8983 0.5489 357SOL HW2 1071 2.559 2.106 2.855 -0.8008 -0.2112 -0.4431 358SOL OW 1072 2.353 1.582 0.142 0.1572 -0.6909 -0.2531 358SOL HW1 1073 2.386 1.491 0.119 -0.3352 -0.5174 -1.8098 358SOL HW2 1074 2.395 1.649 0.081 -1.4050 -0.2109 -0.8525 359SOL OW 1075 2.391 2.937 2.753 -0.3365 0.1275 0.1700 359SOL HW1 1076 2.328 3.000 2.706 -0.4762 0.1040 0.3257 359SOL HW2 1077 2.407 2.969 2.846 0.6698 0.6822 -0.1838 360SOL OW 1078 1.511 0.382 1.056 0.0600 1.0861 0.6546 360SOL HW1 1079 1.526 0.391 0.958 0.1840 -0.0957 0.5487 360SOL HW2 1080 1.483 0.470 1.094 -2.1521 1.0731 -0.7976 361SOL OW 1081 2.766 1.072 1.146 -0.0830 0.0492 -0.0250 361SOL HW1 1082 2.708 1.053 1.067 -0.6693 0.5982 0.2668 361SOL HW2 1083 2.813 1.159 1.132 -0.9168 0.6188 0.6370 362SOL OW 1084 2.198 1.570 1.954 -0.2708 0.2825 -0.4932 362SOL HW1 1085 2.267 1.641 1.942 0.2086 -0.0999 -0.0817 362SOL HW2 1086 2.108 1.606 1.931 -0.4086 1.7867 2.0117 363SOL OW 1087 2.295 1.878 2.368 -0.0082 -0.3444 0.2789 363SOL HW1 1088 2.353 1.801 2.394 0.4149 -0.6621 -1.4811 363SOL HW2 1089 2.259 1.863 2.276 -1.0469 0.9264 0.4459 364SOL OW 1090 2.008 1.755 2.350 0.0620 -0.6582 -0.3760 364SOL HW1 1091 2.024 1.814 2.271 1.0757 -1.0973 -0.5230 364SOL HW2 1092 2.073 1.777 2.422 -1.1795 0.0722 0.5561 365SOL OW 1093 1.934 2.027 2.059 -0.1480 0.0003 0.1010 365SOL HW1 1094 1.969 2.064 1.973 -0.9587 0.0575 -0.2145 365SOL HW2 1095 1.836 2.006 2.049 -0.3112 0.2426 1.0836 366SOL OW 1096 1.852 0.501 2.968 0.3746 1.1375 0.4226 366SOL HW1 1097 1.784 0.429 2.950 -1.4571 2.9056 -0.0581 366SOL HW2 1098 1.872 0.503 0.050 -1.8216 1.8243 0.9269 367SOL OW 1099 2.502 2.992 1.036 0.0181 0.2101 -0.1551 367SOL HW1 1100 2.547 2.952 0.956 1.4388 -0.0616 0.7340 367SOL HW2 1101 2.448 0.056 1.007 -0.1404 -0.3500 -1.4748 368SOL OW 1102 2.647 0.583 0.608 -0.1285 0.4095 -0.4646 368SOL HW1 1103 2.665 0.509 0.673 1.3040 0.9544 -0.2137 368SOL HW2 1104 2.621 0.544 0.520 0.9098 -0.4135 -0.4231 369SOL OW 1105 1.796 2.849 1.076 0.1553 0.6273 0.4510 369SOL HW1 1106 1.777 2.944 1.050 -0.3081 0.3586 -0.2425 369SOL HW2 1107 1.718 2.812 1.125 -0.4146 0.0849 -0.8034 370SOL OW 1108 2.086 2.482 0.387 -0.0319 -0.5802 0.4839 370SOL HW1 1109 2.112 2.567 0.343 -0.5611 -0.5407 0.2404 370SOL HW2 1110 2.152 2.410 0.363 -0.5050 -0.6447 -0.6578 371SOL OW 1111 1.443 0.751 0.737 -0.9240 -0.0719 0.4473 371SOL HW1 1112 1.466 0.657 0.761 -0.4683 -0.2946 -0.8084 371SOL HW2 1113 1.461 0.811 0.815 0.6775 -0.7332 0.6130 372SOL OW 1114 1.834 2.533 1.269 -0.5729 -0.5791 -0.2941 372SOL HW1 1115 1.899 2.568 1.203 -0.6649 -0.5134 -0.3504 372SOL HW2 1116 1.856 2.568 1.360 -0.9564 0.0185 -0.4298 373SOL OW 1117 2.049 1.033 1.244 0.0890 0.0550 0.0937 373SOL HW1 1118 2.125 1.030 1.178 0.1471 0.7144 0.1227 373SOL HW2 1119 2.044 0.946 1.293 1.7624 0.4759 1.1150 374SOL OW 1120 1.820 0.098 2.698 0.2503 0.1733 0.3258 374SOL HW1 1121 1.794 0.052 2.613 -1.5036 0.3073 0.7558 374SOL HW2 1122 1.876 0.178 2.677 0.4253 -0.1906 -0.6535 375SOL OW 1123 2.343 0.548 2.902 -0.2337 0.0158 -0.0187 375SOL HW1 1124 2.269 0.591 2.851 0.8041 0.3286 -1.3350 375SOL HW2 1125 2.362 0.600 2.985 -1.6870 -0.2624 0.5182 376SOL OW 1126 1.880 1.348 1.083 0.5890 -0.1688 0.4580 376SOL HW1 1127 1.955 1.352 1.149 1.8678 -0.3213 -0.9297 376SOL HW2 1128 1.845 1.254 1.079 -0.9485 0.2639 2.4197 377SOL OW 1129 2.498 2.071 0.445 -0.2758 -0.3471 -0.2047 377SOL HW1 1130 2.501 1.982 0.398 -0.4409 -0.2910 -0.3218 377SOL HW2 1131 2.453 2.060 0.533 -3.0165 0.1477 -1.4185 378SOL OW 1132 1.530 2.726 1.632 -0.6283 0.7773 -0.1638 378SOL HW1 1133 1.599 2.671 1.679 -1.9034 -0.0228 0.8428 378SOL HW2 1134 1.452 2.669 1.608 -1.9850 2.0889 0.8934 379SOL OW 1135 2.576 0.220 0.247 0.2620 0.5297 -0.2967 379SOL HW1 1136 2.485 0.207 0.208 -0.6966 1.7371 1.4288 379SOL HW2 1137 2.637 0.150 0.210 -1.4468 -0.5836 -1.1764 380SOL OW 1138 2.376 2.264 1.630 -0.3993 0.5071 0.0507 380SOL HW1 1139 2.299 2.220 1.583 -0.0934 0.2636 -0.2238 380SOL HW2 1140 2.422 2.327 1.568 1.7319 -1.8672 -0.9287 381SOL OW 1141 2.354 2.345 1.001 -0.1854 -0.3261 0.3854 381SOL HW1 1142 2.275 2.403 0.982 0.1105 -0.0333 0.0431 381SOL HW2 1143 2.332 2.250 0.978 -0.4022 -0.2302 0.1907 382SOL OW 1144 1.904 0.342 2.602 -0.0574 0.3970 0.4203 382SOL HW1 1145 1.990 0.324 2.650 0.3728 -1.5651 -0.9393 382SOL HW2 1146 1.856 0.417 2.646 1.5873 0.4825 2.1997 383SOL OW 1147 1.952 0.650 1.816 -0.9977 0.2605 -0.2943 383SOL HW1 1148 1.922 0.662 1.911 0.0986 0.1810 0.0807 383SOL HW2 1149 1.882 0.686 1.754 -2.5854 -1.3171 0.4625 384SOL OW 1150 2.863 0.664 1.931 -0.4211 -0.2496 -0.5627 384SOL HW1 1151 2.874 0.589 1.866 1.2553 -0.5757 0.0525 384SOL HW2 1152 2.950 0.682 1.976 -0.9287 1.6975 -0.2699 385SOL OW 1153 2.088 0.804 1.412 -0.1533 0.2752 -0.7246 385SOL HW1 1154 2.178 0.766 1.390 -0.4211 -1.2555 0.6867 385SOL HW2 1155 2.029 0.732 1.447 -0.6489 1.9633 2.2472 386SOL OW 1156 2.343 2.879 2.163 -0.1176 0.1850 -0.0883 386SOL HW1 1157 2.327 2.900 2.067 -0.7914 -0.5249 -0.1506 386SOL HW2 1158 2.435 2.908 2.190 1.0791 -1.8407 -1.6386 387SOL OW 1159 1.896 1.655 2.720 -0.2176 0.3117 -0.3856 387SOL HW1 1160 1.901 1.602 2.805 2.0186 -2.6328 -2.1916 387SOL HW2 1161 1.815 1.628 2.669 -1.1465 1.5242 0.3959 388SOL OW 1162 2.145 1.155 2.625 -0.4864 -0.0625 -0.6559 388SOL HW1 1163 2.074 1.169 2.693 -0.7478 1.1316 -1.1447 388SOL HW2 1164 2.175 1.060 2.627 -0.7015 -0.1159 0.8953 389SOL OW 1165 2.194 3.001 2.379 0.1204 0.2059 -0.1308 389SOL HW1 1166 2.254 0.054 2.422 -0.7059 0.9214 -0.0711 389SOL HW2 1167 2.242 2.957 2.303 1.0629 0.0341 0.5423 390SOL OW 1168 1.711 2.749 0.588 0.0920 -0.2917 0.5766 390SOL HW1 1169 1.688 2.750 0.685 -0.0295 -0.5782 0.5501 390SOL HW2 1170 1.809 2.763 0.577 0.1625 -0.6351 0.7556 391SOL OW 1171 2.724 0.189 2.311 0.4755 -0.4741 0.2625 391SOL HW1 1172 2.720 0.234 2.222 2.1092 0.2763 0.5295 391SOL HW2 1173 2.707 0.091 2.299 -0.9934 -0.1485 -0.6129 392SOL OW 1174 2.459 2.325 0.552 -0.2479 -0.4431 0.4184 392SOL HW1 1175 2.370 2.305 0.594 -0.6859 -1.9099 -1.1093 392SOL HW2 1176 2.496 2.242 0.511 1.1975 0.4506 -0.1517 393SOL OW 1177 2.028 0.960 1.640 0.7681 0.2942 -0.7155 393SOL HW1 1178 2.108 0.987 1.692 0.0928 -0.2909 0.6697 393SOL HW2 1179 2.057 0.907 1.560 1.7553 0.0517 -0.2136 394SOL OW 1180 2.013 0.939 2.135 -0.0518 -0.6971 0.0852 394SOL HW1 1181 2.095 0.995 2.120 -0.0809 -0.2689 1.4033 394SOL HW2 1182 1.935 0.984 2.091 0.4317 -1.2467 -1.4167 395SOL OW 1183 1.833 0.596 0.819 -0.2502 0.1411 0.0278 395SOL HW1 1184 1.887 0.670 0.858 -1.9431 1.2568 0.3810 395SOL HW2 1185 1.857 0.584 0.723 2.8525 -1.5809 0.9097 396SOL OW 1186 2.357 0.340 1.670 0.2403 -0.5314 0.1458 396SOL HW1 1187 2.416 0.409 1.712 0.1161 -1.0502 1.2200 396SOL HW2 1188 2.267 0.379 1.652 0.6084 -0.0114 -0.5896 397SOL OW 1189 1.843 1.336 0.296 -0.0297 0.0874 -0.1520 397SOL HW1 1190 1.920 1.398 0.283 0.7154 -0.7931 -0.0720 397SOL HW2 1191 1.857 1.283 0.380 0.1615 -1.3071 -1.0263 398SOL OW 1192 2.547 2.554 2.052 0.7359 0.0387 -0.0332 398SOL HW1 1193 2.454 2.590 2.068 -0.2396 -3.0949 2.5290 398SOL HW2 1194 2.542 2.475 1.992 1.6695 -0.4005 0.4512 399SOL OW 1195 2.661 0.072 1.653 0.2353 0.3608 -0.5204 399SOL HW1 1196 2.563 0.074 1.633 -0.4451 -1.3940 2.1478 399SOL HW2 1197 2.676 0.034 1.744 3.4613 0.0715 -1.0498 400SOL OW 1198 2.625 0.701 0.298 0.6202 0.5316 -0.1036 400SOL HW1 1199 2.589 0.778 0.350 1.9171 2.3490 -1.7491 400SOL HW2 1200 2.723 0.714 0.280 1.1321 -2.0112 0.3764 401HEX C1 1201 3.709 1.024 1.660 0.2937 -0.0598 -0.4675 401HEX C2 1202 3.738 1.112 1.782 0.3099 -0.9126 0.1534 401HEX C3 1203 3.863 1.196 1.757 -0.5824 0.5426 0.4421 401HEX C4 1204 3.899 1.304 1.860 0.0334 0.2534 0.5310 401HEX C5 1205 3.787 1.407 1.867 -0.7295 -0.5186 0.0101 401HEX C6 1206 3.783 1.492 1.740 0.3087 0.0404 0.3336 402HEX C1 1207 0.643 1.736 0.608 0.2271 0.1428 0.2752 402HEX C2 1208 0.536 1.819 0.680 -0.1991 -0.6709 0.5863 402HEX C3 1209 0.587 1.954 0.730 -0.2147 -0.6134 0.4478 402HEX C4 1210 0.476 2.016 0.816 -0.3995 0.3831 -0.4874 402HEX C5 1211 0.539 2.141 0.877 0.3704 -0.2042 -0.0600 402HEX C6 1212 0.436 2.206 0.970 0.0935 -0.6303 -0.0705 403HEX C1 1213 0.128 1.650 1.595 0.2114 -0.4426 0.0283 403HEX C2 1214 0.211 1.773 1.558 -0.2430 -0.1514 -0.0231 403HEX C3 1215 0.361 1.755 1.582 -0.3313 -0.1961 0.5004 403HEX C4 1216 0.410 1.892 1.629 0.2566 -0.0703 -0.4596 403HEX C5 1217 0.450 1.983 1.512 0.0230 0.5007 -0.0973 403HEX C6 1218 0.467 2.130 1.552 -0.0857 0.4451 0.1562 404HEX C1 1219 3.570 1.351 0.375 0.3011 0.1739 0.2130 404HEX C2 1220 3.582 1.209 0.429 0.0665 0.0917 0.0479 404HEX C3 1221 3.495 1.106 0.355 -0.1925 0.3748 -0.0412 404HEX C4 1222 3.548 1.070 0.216 -0.0408 -0.4828 0.2349 404HEX C5 1223 3.430 1.019 0.132 -0.1727 -0.1719 0.2283 404HEX C6 1224 3.353 0.896 0.180 -0.2904 -0.2150 -0.0746 405HEX C1 1225 4.446 0.859 0.026 -0.3624 0.0723 -0.0822 405HEX C2 1226 4.373 0.727 3.012 0.1604 -0.3907 0.6741 405HEX C3 1227 4.418 0.652 2.887 0.3191 0.3494 0.2842 405HEX C4 1228 4.351 0.517 2.863 0.9312 0.0966 -0.0449 405HEX C5 1229 4.410 0.393 2.930 -0.3358 -0.3967 0.1994 405HEX C6 1230 4.557 0.388 2.886 -0.0740 -0.1229 1.0304 406HEX C1 1231 3.222 1.847 0.311 -0.0457 -0.3911 0.0738 406HEX C2 1232 3.336 1.922 0.240 -0.3267 -0.1136 -0.0890 406HEX C3 1233 3.386 1.841 0.120 -0.3614 0.2930 -0.3797 406HEX C4 1234 3.468 1.718 0.160 0.3293 0.7098 -0.5016 406HEX C5 1235 3.503 1.646 0.030 0.6116 -0.0670 -0.0077 406HEX C6 1236 3.575 1.511 0.027 0.3250 -0.2278 0.2672 407HEX C1 1237 5.671 0.520 1.681 0.0729 -0.2109 0.3054 407HEX C2 1238 5.621 0.421 1.574 0.8322 -0.2124 -0.0557 407HEX C3 1239 5.606 0.488 1.437 -0.1436 0.6795 0.4729 407HEX C4 1240 5.747 0.499 1.381 -0.4236 -0.2200 -0.4322 407HEX C5 1241 5.764 0.549 1.237 0.0132 -0.0472 -0.3217 407HEX C6 1242 5.705 0.445 1.142 -0.0523 0.2110 -0.5642 408HEX C1 1243 3.009 1.402 1.803 -0.1724 0.6823 -0.3393 408HEX C2 1244 2.894 1.330 1.873 0.4109 0.4721 0.4052 408HEX C3 1245 2.809 1.426 1.956 -0.3907 0.1797 -0.0726 408HEX C4 1246 2.713 1.513 1.874 -0.4208 0.4797 0.2783 408HEX C5 1247 2.614 1.592 1.960 -0.5905 0.1321 0.4056 408HEX C6 1248 2.688 1.706 2.030 0.0133 -0.0614 0.0848 409HEX C1 1249 4.048 1.399 2.974 -0.2789 -0.0283 -0.0066 409HEX C2 1250 4.011 1.261 0.012 -0.2471 -0.0291 0.0132 409HEX C3 1251 3.983 1.253 0.163 -0.4355 0.1460 -0.0133 409HEX C4 1252 3.938 1.108 0.182 -0.1360 -0.0246 -0.5927 409HEX C5 1253 4.044 0.998 0.198 0.1638 0.2576 -0.6145 409HEX C6 1254 4.121 1.013 0.330 -0.4020 -0.6519 -0.1744 410HEX C1 1255 0.474 0.824 0.254 -0.4994 -0.3890 0.1194 410HEX C2 1256 0.333 0.767 0.241 -0.7086 0.1143 0.1247 410HEX C3 1257 0.353 0.615 0.229 -0.0996 0.1401 0.7427 410HEX C4 1258 0.211 0.560 0.216 0.2509 -0.6348 0.1035 410HEX C5 1259 0.230 0.408 0.213 -0.1119 -0.6687 -0.4073 410HEX C6 1260 0.098 0.337 0.179 -0.5228 -0.1286 0.0490 411HEX C1 1261 1.382 2.083 0.636 0.5826 0.0523 -0.4540 411HEX C2 1262 1.312 1.960 0.576 -0.5614 0.4326 0.0630 411HEX C3 1263 1.218 1.888 0.672 -0.3848 0.1020 -0.0114 411HEX C4 1264 1.290 1.808 0.781 -0.4332 -0.2597 -0.2422 411HEX C5 1265 1.384 1.711 0.711 -0.1540 0.0812 -0.3437 411HEX C6 1266 1.469 1.648 0.821 -0.3235 -0.6220 -0.6072 412HEX C1 1267 4.934 0.226 2.420 -0.5499 0.5588 0.5299 412HEX C2 1268 4.961 0.101 2.336 0.2220 0.4415 0.9394 412HEX C3 1269 4.849 3.015 2.359 0.1449 0.3681 0.2815 412HEX C4 1270 4.870 2.889 2.275 -0.2195 0.3007 0.2883 412HEX C5 1271 4.814 2.916 2.136 0.0618 -0.0724 0.1017 412HEX C6 1272 4.815 2.791 2.046 0.0244 -0.2333 0.3235 413HEX C1 1273 2.907 2.117 1.449 -0.5611 -0.5037 -0.1326 413HEX C2 1274 2.901 2.269 1.434 0.5475 -0.3967 0.3786 413HEX C3 1275 2.935 2.354 1.557 0.2736 0.6857 -0.2810 413HEX C4 1276 2.825 2.333 1.661 0.4518 0.6742 -0.0963 413HEX C5 1277 2.827 2.435 1.775 0.3625 0.4379 0.1173 413HEX C6 1278 2.957 2.408 1.851 0.1403 0.2123 0.4222 414HEX C1 1279 3.133 1.438 0.313 -0.8744 -0.3083 -0.1623 414HEX C2 1280 3.073 1.489 0.444 0.1506 -0.2030 0.2715 414HEX C3 1281 3.083 1.387 0.558 -0.1120 -0.0655 0.4186 414HEX C4 1282 2.982 1.428 0.665 0.2028 -0.1308 0.7412 414HEX C5 1283 2.936 1.309 0.749 -0.3663 -0.3850 0.0817 414HEX C6 1284 2.874 1.349 0.883 0.4360 -0.0661 0.3679 415HEX C1 1285 3.679 2.074 1.615 -0.3156 0.1541 0.0315 415HEX C2 1286 3.685 1.937 1.682 -0.9013 0.0875 -0.0553 415HEX C3 1287 3.711 1.834 1.572 0.0547 0.4732 -0.1945 415HEX C4 1288 3.840 1.867 1.496 0.0781 1.0239 0.0773 415HEX C5 1289 3.867 1.756 1.394 -0.7650 0.1403 0.7913 415HEX C6 1290 3.930 1.637 1.467 -0.0037 0.0327 -0.0205 416HEX C1 1291 0.378 2.396 1.781 -0.1076 -0.2372 0.0470 416HEX C2 1292 0.400 2.542 1.741 -0.1163 -0.2386 0.0371 416HEX C3 1293 0.262 2.605 1.722 -0.1154 -0.2728 -0.0802 416HEX C4 1294 0.247 2.738 1.649 -0.3298 0.0955 0.6287 416HEX C5 1295 0.106 2.747 1.591 -0.0515 -0.0518 -0.0761 416HEX C6 1296 0.056 2.651 1.482 -0.3162 0.3232 -0.2892 417HEX C1 1297 0.368 1.182 1.373 0.5603 0.9420 0.1248 417HEX C2 1298 0.279 1.193 1.497 0.0765 0.8644 -0.2148 417HEX C3 1299 0.162 1.288 1.470 -0.6205 0.0931 0.0562 417HEX C4 1300 0.044 1.224 1.396 -0.1323 -0.1324 -0.5345 417HEX C5 1301 5.977 1.332 1.349 0.1633 0.0646 -0.6951 417HEX C6 1302 5.885 1.275 1.241 -0.6481 -0.1037 0.0737 418HEX C1 1303 4.172 0.982 2.221 0.2093 -0.5032 0.5693 418HEX C2 1304 4.093 0.862 2.168 0.2174 -0.0679 -0.4484 418HEX C3 1305 3.944 0.896 2.158 0.1370 -0.1871 0.3607 418HEX C4 1306 3.866 0.775 2.108 0.5440 -0.4234 0.2944 418HEX C5 1307 3.843 0.668 2.215 0.4293 -0.4328 0.2606 418HEX C6 1308 3.788 0.719 2.348 0.5722 0.3554 0.0205 419HEX C1 1309 4.220 2.381 0.759 0.3414 -0.3443 0.6416 419HEX C2 1310 4.209 2.530 0.794 0.8407 -0.1013 -0.1925 419HEX C3 1311 4.215 2.568 0.943 -0.6486 -0.0881 -0.1218 419HEX C4 1312 4.200 2.719 0.958 -0.0055 -0.0645 0.3165 419HEX C5 1313 4.200 2.754 1.106 -0.7290 0.2660 0.2448 419HEX C6 1314 4.338 2.733 1.170 -0.8158 -0.3218 0.2415 420HEX C1 1315 3.582 0.356 2.469 0.2784 0.0755 -0.6939 420HEX C2 1316 3.479 0.467 2.452 0.2031 0.1419 0.1373 420HEX C3 1317 3.437 0.527 2.586 -0.1629 0.0115 0.0824 420HEX C4 1318 3.544 0.620 2.644 -0.1474 -0.1631 0.3330 420HEX C5 1319 3.486 0.700 2.761 -0.6183 -0.0710 0.0361 420HEX C6 1320 3.455 0.623 2.890 0.6042 0.2079 0.5083 421HEX C1 1321 1.181 0.911 2.076 0.0831 -0.0765 0.1078 421HEX C2 1322 1.087 1.031 2.088 -0.4192 -0.3890 -0.6109 421HEX C3 1323 1.154 1.141 2.006 -0.4046 -0.0664 -0.1720 421HEX C4 1324 1.079 1.274 2.002 -0.0378 0.1466 -0.0007 421HEX C5 1325 0.928 1.270 1.978 -0.0074 -0.1400 -0.1502 421HEX C6 1326 0.866 1.410 1.980 -0.1700 -0.2167 0.6135 422HEX C1 1327 3.674 0.654 1.565 0.3657 -0.1438 -0.0618 422HEX C2 1328 3.796 0.607 1.645 0.5109 0.0646 -0.1607 422HEX C3 1329 3.821 0.457 1.628 -0.5357 -0.0981 -0.3736 422HEX C4 1330 3.732 0.379 1.724 0.0844 -0.2852 0.0550 422HEX C5 1331 3.759 0.228 1.732 1.2757 -0.1047 -0.3345 422HEX C6 1332 3.709 0.165 1.601 0.0548 -0.2977 0.2077 423HEX C1 1333 4.938 2.539 2.555 -0.0991 -0.6599 -0.1334 423HEX C2 1334 5.074 2.553 2.485 -0.2295 0.1006 -0.2414 423HEX C3 1335 5.062 2.516 2.337 -0.0950 -0.3608 -0.1371 423HEX C4 1336 5.194 2.540 2.262 0.0401 -0.3096 0.1149 423HEX C5 1337 5.175 2.499 2.116 -0.1497 -0.3198 0.1416 423HEX C6 1338 5.314 2.512 2.053 -0.2081 0.4911 0.1680 424HEX C1 1339 5.133 0.272 1.324 -0.0871 0.5362 -0.1118 424HEX C2 1340 5.146 0.123 1.356 0.7061 0.6945 0.3221 424HEX C3 1341 5.067 0.086 1.482 0.0956 -0.1429 -0.2985 424HEX C4 1342 5.114 2.963 1.529 0.6648 0.0388 -0.3308 424HEX C5 1343 5.039 2.921 1.655 0.1046 0.2480 -0.5912 424HEX C6 1344 5.098 2.788 1.704 -0.5013 0.3294 0.3960 425HEX C1 1345 2.945 2.678 0.503 0.4025 -0.0361 -0.1053 425HEX C2 1346 2.850 2.775 0.433 0.2152 -0.1804 -0.0518 425HEX C3 1347 2.900 2.919 0.429 0.4688 -0.2552 0.4098 425HEX C4 1348 3.032 2.924 0.352 0.2645 -0.0919 0.0687 425HEX C5 1349 3.094 0.048 0.342 0.1224 -0.0196 0.1805 425HEX C6 1350 3.207 0.047 0.238 -0.1139 -0.1773 -0.0753 426HEX C1 1351 4.844 2.165 2.827 -0.0720 0.7020 -0.5077 426HEX C2 1352 4.877 2.019 2.791 -0.4371 0.4069 0.3434 426HEX C3 1353 4.827 1.915 2.892 -0.3348 -0.1444 -0.1742 426HEX C4 1354 4.926 1.798 2.900 -0.2989 -0.0853 0.2657 426HEX C5 1355 4.881 1.709 0.000 -0.0920 -0.1789 0.2740 426HEX C6 1356 4.979 1.595 0.031 0.2687 0.0505 -0.0266 427HEX C1 1357 0.024 2.485 0.769 0.1505 0.1845 -0.4445 427HEX C2 1358 5.995 2.444 0.904 0.0477 -0.5707 -0.7144 427HEX C3 1359 5.891 2.543 0.959 0.9635 0.3753 -0.6662 427HEX C4 1360 5.954 2.675 1.004 0.3019 0.4460 0.0753 427HEX C5 1361 5.853 2.781 1.049 -0.6753 -0.4295 -0.0232 427HEX C6 1362 5.767 2.841 0.938 -0.6869 -0.0357 0.1979 428HEX C1 1363 4.545 1.047 0.546 -0.0741 0.6174 0.0460 428HEX C2 1364 4.672 1.127 0.512 0.1160 0.1254 -0.4195 428HEX C3 1365 4.749 1.165 0.638 -0.1410 0.0773 -0.2458 428HEX C4 1366 4.869 1.074 0.665 -0.1213 0.0497 -0.4256 428HEX C5 1367 4.930 1.105 0.802 0.0642 -0.4383 -0.3959 428HEX C6 1368 5.080 1.080 0.788 0.3277 0.4035 0.7625 429HEX C1 1369 5.892 0.451 2.923 0.5466 0.6513 0.2872 429HEX C2 1370 5.851 0.481 2.778 -0.3767 -0.8676 0.2122 429HEX C3 1371 5.843 0.352 2.698 -0.7617 -0.5054 -0.3404 429HEX C4 1372 5.846 0.364 2.545 0.1082 0.1735 -0.2714 429HEX C5 1373 5.848 0.222 2.488 0.3242 0.0255 0.0976 429HEX C6 1374 5.854 0.238 2.336 -0.1390 -0.0682 0.0687 430HEX C1 1375 4.634 2.929 2.630 0.5067 0.2537 0.0240 430HEX C2 1376 4.580 2.787 2.609 -0.4957 0.6439 -0.0713 430HEX C3 1377 4.543 2.741 2.468 -0.3012 0.0477 0.0680 430HEX C4 1378 4.461 2.851 2.400 0.2983 0.2649 -0.3102 430HEX C5 1379 4.410 2.799 2.265 0.3330 0.5150 -0.4207 430HEX C6 1380 4.334 2.914 2.199 -0.5679 0.2533 0.1524 431HEX C1 1381 5.448 0.239 1.026 0.0993 -0.3591 0.3078 431HEX C2 1382 5.507 0.109 1.079 -0.5403 -0.7033 0.1905 431HEX C3 1383 5.537 0.118 1.229 0.0124 0.0786 0.0396 431HEX C4 1384 5.585 3.008 1.302 0.6905 -0.0460 -0.6030 431HEX C5 1385 5.597 2.996 1.454 -0.1600 -0.0730 -0.5328 431HEX C6 1386 5.658 2.863 1.501 0.3620 0.3479 0.0019 432HEX C1 1387 5.023 0.740 2.901 0.4384 0.1996 -0.3567 432HEX C2 1388 4.940 0.831 2.811 0.4490 0.0630 -0.5067 432HEX C3 1389 4.967 0.980 2.835 -1.2157 0.2798 0.1533 432HEX C4 1390 4.949 1.029 2.979 -0.1255 0.0210 0.3870 432HEX C5 1391 4.808 0.998 0.015 -0.1816 -0.1768 0.1151 432HEX C6 1392 4.796 1.066 0.151 -0.3505 -0.1631 0.0935 433HEX C1 1393 4.267 0.996 0.743 0.4848 -0.2443 -0.1303 433HEX C2 1394 4.183 0.916 0.843 -0.2994 0.4985 -0.1863 433HEX C3 1395 4.045 0.888 0.784 -0.3072 0.4598 -0.1490 433HEX C4 1396 3.950 1.007 0.802 -0.5066 0.2650 0.0933 433HEX C5 1397 3.827 0.952 0.730 -0.4254 -0.1162 0.2391 433HEX C6 1398 3.707 1.047 0.733 -0.0829 0.3328 -0.0323 434HEX C1 1399 3.406 2.087 1.329 -0.4899 0.1999 0.7250 434HEX C2 1400 3.358 1.958 1.263 0.3637 0.1876 0.1104 434HEX C3 1401 3.221 1.974 1.198 0.3164 -0.5173 0.0299 434HEX C4 1402 3.135 1.847 1.204 -0.8542 0.2069 -0.9118 434HEX C5 1403 3.187 1.752 1.097 0.1936 0.3673 -0.5579 434HEX C6 1404 3.091 1.634 1.082 0.2987 0.2103 -0.0047 435HEX C1 1405 4.208 2.940 1.405 -0.2278 -0.0527 -0.6652 435HEX C2 1406 4.231 0.069 1.359 -0.2773 0.1844 0.0484 435HEX C3 1407 4.270 0.170 1.468 0.2066 -0.0299 0.0753 435HEX C4 1408 4.140 0.225 1.529 -0.0460 -0.3007 -0.2113 435HEX C5 1409 4.182 0.343 1.617 -0.1979 -0.2823 -0.1646 435HEX C6 1410 4.231 0.467 1.542 -0.1303 -0.3224 -0.1868 436HEX C1 1411 3.767 2.433 1.813 -0.3502 -0.1143 -0.1283 436HEX C2 1412 3.846 2.500 1.701 -0.1496 0.3482 0.2866 436HEX C3 1413 3.886 2.390 1.602 -0.4782 0.0848 0.4457 436HEX C4 1414 3.934 2.442 1.466 0.3795 -0.3339 0.5862 436HEX C5 1415 3.925 2.332 1.360 -0.2636 -0.0211 0.3100 436HEX C6 1416 3.787 2.301 1.303 -0.1444 -0.3634 0.2037 437HEX C1 1417 3.673 1.891 1.102 -0.7342 0.1602 -0.5921 437HEX C2 1418 3.674 2.021 1.020 0.1227 0.4144 -0.1901 437HEX C3 1419 3.613 1.994 0.882 0.1237 1.0669 -0.3193 437HEX C4 1420 3.462 2.018 0.873 -0.1271 -0.4418 -0.4200 437HEX C5 1421 3.432 2.168 0.875 0.3371 -0.3408 -0.8390 437HEX C6 1422 3.281 2.192 0.883 0.5032 0.5052 -0.1031 438HEX C1 1423 4.728 0.979 1.572 -0.4040 0.2972 0.5613 438HEX C2 1424 4.850 1.067 1.600 -0.2591 0.2182 0.1885 438HEX C3 1425 4.908 1.128 1.473 0.1228 -0.1655 0.1740 438HEX C4 1426 4.979 1.263 1.490 -0.4098 0.1379 -0.0024 438HEX C5 1427 5.024 1.324 1.357 -0.2469 0.3716 0.1589 438HEX C6 1428 5.089 1.461 1.379 0.1611 0.0973 0.6872 439HEX C1 1429 3.446 2.716 2.014 0.2056 -0.0083 -0.6443 439HEX C2 1430 3.328 2.715 2.111 0.8996 0.1929 0.2095 439HEX C3 1431 3.279 2.857 2.142 0.2930 0.0870 -0.2513 439HEX C4 1432 3.136 2.854 2.087 0.0628 -0.2065 0.3597 439HEX C5 1433 3.047 2.977 2.108 -0.3780 -0.5095 0.2681 439HEX C6 1434 3.020 2.991 2.258 -0.4852 -0.1463 0.2170 440HEX C1 1435 0.888 1.526 2.314 0.7695 0.3263 0.7608 440HEX C2 1436 0.903 1.657 2.236 -0.1713 -0.1229 -0.1876 440HEX C3 1437 0.817 1.772 2.291 0.2757 0.2252 -0.2166 440HEX C4 1438 0.844 1.821 2.433 -0.1191 0.2017 -0.1328 440HEX C5 1439 0.768 1.950 2.467 -0.1602 0.2217 -0.3001 440HEX C6 1440 0.800 2.001 2.608 0.1274 -0.4631 -0.1146 441HEX C1 1441 4.596 2.367 1.060 0.2907 -0.3556 0.3916 441HEX C2 1442 4.690 2.466 1.129 0.1143 0.5408 -0.6309 441HEX C3 1443 4.833 2.414 1.123 -0.1281 -0.1501 -0.4410 441HEX C4 1444 4.939 2.499 1.193 -0.1093 -0.4918 -0.0440 441HEX C5 1445 5.061 2.410 1.217 -0.0193 -0.4340 -0.2766 441HEX C6 1446 5.170 2.484 1.296 -0.4663 -0.4394 0.3598 442HEX C1 1447 5.815 1.936 1.579 0.4125 -0.1935 0.1717 442HEX C2 1448 5.725 1.998 1.473 0.1444 0.0887 0.5629 442HEX C3 1449 5.612 1.897 1.449 -0.2022 0.6047 -0.0196 442HEX C4 1450 5.514 1.929 1.336 -0.4409 -0.2595 -0.0597 442HEX C5 1451 5.406 2.033 1.369 0.3608 0.5018 0.2097 442HEX C6 1452 5.359 2.101 1.240 -0.2972 -0.0424 0.1516 443HEX C1 1453 4.564 1.596 1.391 0.1067 0.0846 -0.1634 443HEX C2 1454 4.453 1.496 1.423 -0.2198 0.4790 -0.0485 443HEX C3 1455 4.332 1.579 1.465 -0.1809 0.3899 0.2474 443HEX C4 1456 4.321 1.623 1.611 -0.4724 -0.1269 0.3860 443HEX C5 1457 4.290 1.505 1.703 -0.0362 -0.4794 0.0876 443HEX C6 1458 4.248 1.544 1.845 0.3196 -0.6668 0.2434 444HEX C1 1459 0.840 2.285 1.794 0.0043 0.2795 0.0551 444HEX C2 1460 0.924 2.327 1.673 0.1237 0.2998 0.1456 444HEX C3 1461 1.005 2.456 1.686 0.3321 0.2302 -0.4085 444HEX C4 1462 1.111 2.455 1.796 -0.1504 0.2919 0.0650 444HEX C5 1463 1.172 2.594 1.815 -0.4294 0.3261 0.7428 444HEX C6 1464 1.292 2.611 1.907 0.0439 -0.2301 0.2349 445HEX C1 1465 4.625 2.097 0.807 -0.4599 -0.0880 0.1422 445HEX C2 1466 4.764 2.033 0.807 -0.2695 0.3211 -0.0180 445HEX C3 1467 4.863 2.140 0.851 0.0872 0.0818 -0.2394 445HEX C4 1468 5.008 2.093 0.832 0.2559 0.6172 -0.2869 445HEX C5 1469 5.101 2.210 0.866 0.6924 0.3963 -0.7152 445HEX C6 1470 5.238 2.144 0.885 0.2421 -0.2890 0.2938 446HEX C1 1471 4.043 1.836 1.831 0.4003 0.2720 0.0069 446HEX C2 1472 4.092 1.964 1.899 -0.4380 0.5028 0.1917 446HEX C3 1473 4.091 2.075 1.795 -0.3204 -0.1297 -0.4933 446HEX C4 1474 4.087 2.211 1.865 -0.2713 -0.0478 -0.6493 446HEX C5 1475 4.221 2.284 1.855 -0.0147 -0.3853 0.2309 446HEX C6 1476 4.224 2.406 1.947 -0.2673 -0.0617 -0.1855 447HEX C1 1477 2.804 1.504 2.677 0.0815 0.3492 -0.2252 447HEX C2 1478 2.692 1.411 2.629 0.6641 -0.5958 0.2183 447HEX C3 1479 2.702 1.275 2.699 -0.4298 -0.5684 0.4447 447HEX C4 1480 2.638 1.156 2.628 0.0146 -0.4977 -0.0817 447HEX C5 1481 2.653 1.028 2.709 0.3320 -0.0757 0.5350 447HEX C6 1482 2.788 0.957 2.700 0.5130 0.3037 0.2488 448HEX C1 1483 5.915 0.660 2.271 -0.1723 0.4579 -0.1035 448HEX C2 1484 5.777 0.702 2.221 -0.0203 0.6257 -0.3853 448HEX C3 1485 5.791 0.808 2.112 0.4082 0.3231 -0.6249 448HEX C4 1486 5.658 0.853 2.050 0.1323 -0.4962 -0.6452 448HEX C5 1487 5.680 0.962 1.944 -0.2416 0.0878 -0.1331 448HEX C6 1488 5.736 1.090 2.007 0.0154 -0.0815 -0.0133 449HEX C1 1489 4.754 1.550 1.074 0.2581 -0.4196 0.0057 449HEX C2 1490 4.763 1.542 0.921 0.1653 -0.1983 -0.0106 449HEX C3 1491 4.703 1.664 0.851 1.1160 0.3208 0.0537 449HEX C4 1492 4.715 1.639 0.700 0.1565 -0.2905 0.0689 449HEX C5 1493 4.857 1.646 0.645 0.0988 0.3047 -0.0139 449HEX C6 1494 4.860 1.598 0.500 -0.2525 0.0106 0.0754 450HEX C1 1495 1.047 1.952 1.553 0.3453 -0.2795 0.0521 450HEX C2 1496 0.954 1.845 1.610 0.1187 -0.0549 0.1059 450HEX C3 1497 0.857 1.897 1.715 -0.5388 -0.3993 -0.3210 450HEX C4 1498 0.757 1.796 1.773 -0.7483 -0.1536 -0.2482 450HEX C5 1499 0.686 1.852 1.896 0.0290 0.1107 0.0839 450HEX C6 1500 0.590 1.747 1.952 0.0451 -0.2210 -0.5073 451HEX C1 1501 4.450 1.293 0.227 -0.5520 -0.5590 0.1762 451HEX C2 1502 4.441 1.251 0.080 -0.1973 -0.3817 0.1025 451HEX C3 1503 4.513 1.346 2.999 -0.6370 -0.3516 -0.2016 451HEX C4 1504 4.466 1.337 2.854 -0.4367 0.0006 -0.2895 451HEX C5 1505 4.548 1.443 2.781 0.1619 -0.3209 -0.0919 451HEX C6 1506 4.501 1.447 2.636 0.1205 0.2662 -0.0674 452HEX C1 1507 0.612 1.132 2.769 -0.5671 0.3253 -0.0881 452HEX C2 1508 0.565 0.991 2.806 0.4965 -0.0020 0.0352 452HEX C3 1509 0.628 0.879 2.723 -0.3161 0.1317 -0.7691 452HEX C4 1510 0.553 0.745 2.730 0.1940 -0.1079 0.1773 452HEX C5 1511 0.594 0.646 2.622 0.3799 0.2391 -0.0722 452HEX C6 1512 0.745 0.628 2.607 0.2693 -0.6924 -0.1475 453HEX C1 1513 2.855 1.967 1.833 -0.4611 -0.1418 0.4219 453HEX C2 1514 2.994 1.962 1.769 0.0374 -0.2256 1.4961 453HEX C3 1515 3.038 1.840 1.689 0.3097 0.9997 -0.2658 453HEX C4 1516 3.185 1.799 1.700 0.0561 0.2434 0.3420 453HEX C5 1517 3.205 1.748 1.843 -0.1763 -0.2339 0.2082 453HEX C6 1518 3.349 1.697 1.850 -0.0263 0.2001 0.3272 454HEX C1 1519 0.117 1.127 0.050 -0.1875 -0.3336 0.2218 454HEX C2 1520 0.040 0.994 0.044 -0.3350 -0.2360 -0.0331 454HEX C3 1521 0.094 0.895 2.956 0.5117 0.2669 -0.0846 454HEX C4 1522 0.083 0.939 2.810 -0.3407 -0.0448 -0.1161 454HEX C5 1523 0.149 0.833 2.721 -0.3508 -0.4175 0.3188 454HEX C6 1524 0.139 0.884 2.577 -0.1666 0.7352 0.7022 455HEX C1 1525 4.657 1.870 2.546 -0.3869 -0.2478 -0.3393 455HEX C2 1526 4.627 1.913 2.402 0.3034 0.0540 -0.3966 455HEX C3 1527 4.617 1.798 2.302 0.8095 -0.1204 -0.2532 455HEX C4 1528 4.599 1.835 2.155 -0.3038 0.2008 -0.0451 455HEX C5 1529 4.590 1.714 2.062 -0.1160 -0.0316 0.2398 455HEX C6 1530 4.555 1.743 1.916 0.3190 0.4189 0.2207 456HEX C1 1531 1.053 0.635 1.813 0.0250 -0.1599 0.0212 456HEX C2 1532 1.075 0.628 1.662 -0.2578 -0.4176 -0.0106 456HEX C3 1533 1.111 0.762 1.597 0.2490 -0.4463 0.2041 456HEX C4 1534 1.146 0.744 1.449 0.2347 0.1768 0.1197 456HEX C5 1535 1.152 0.876 1.372 0.1224 0.2497 0.2362 456HEX C6 1536 1.159 0.860 1.220 0.7160 -0.0747 0.2969 457HEX C1 1537 0.407 2.051 2.297 0.1996 0.5516 0.3044 457HEX C2 1538 0.282 2.103 2.225 -0.1828 -0.6663 0.0650 457HEX C3 1539 0.307 2.097 2.075 -0.0422 -0.6184 0.0854 457HEX C4 1540 0.175 2.123 2.001 0.0728 -0.0386 0.0855 457HEX C5 1541 0.059 2.030 2.036 -0.2989 0.2180 -0.4586 457HEX C6 1542 0.088 1.896 1.968 -0.7865 -0.2159 0.1807 458HEX C1 1543 3.835 2.824 0.214 0.4110 -0.0016 -0.0323 458HEX C2 1544 3.886 2.902 0.335 1.3527 -0.3745 -0.1769 458HEX C3 1545 3.867 0.038 0.325 0.2153 -0.5449 -0.8582 458HEX C4 1546 3.963 0.120 0.412 -0.6488 -0.5829 0.1432 458HEX C5 1547 3.927 0.269 0.421 0.0909 -0.3843 -0.1660 458HEX C6 1548 4.007 0.335 0.534 0.3780 -0.3520 -0.3869 459HEX C1 1549 5.579 1.929 0.616 -0.0264 0.0720 0.5936 459HEX C2 1550 5.730 1.953 0.607 -0.0052 -0.3266 -0.2645 459HEX C3 1551 5.787 2.058 0.703 0.0810 -0.7712 0.1794 459HEX C4 1552 5.939 2.048 0.692 0.1017 -0.2781 -0.0177 459HEX C5 1553 6.003 1.912 0.719 -0.0336 -0.2163 0.6146 459HEX C6 1554 0.115 1.959 0.748 0.0705 -0.0135 -0.2158 460HEX C1 1555 2.695 1.294 1.457 -0.2135 -0.0984 0.9784 460HEX C2 1556 2.652 1.439 1.480 0.0793 0.1689 -0.1034 460HEX C3 1557 2.765 1.542 1.481 -0.0752 0.3448 -0.3936 460HEX C4 1558 2.713 1.686 1.478 -0.1458 0.3128 -0.7349 460HEX C5 1559 2.619 1.716 1.595 0.3284 -0.3471 -0.1773 460HEX C6 1560 2.595 1.867 1.607 0.5804 -0.2850 -0.4335 461HEX C1 1561 1.286 1.665 2.518 0.1482 -0.1553 -0.2833 461HEX C2 1562 1.209 1.533 2.519 0.8119 -0.5454 -0.1546 461HEX C3 1563 1.251 1.454 2.643 0.2415 -0.6159 -0.0066 461HEX C4 1564 1.159 1.490 2.760 0.3755 -0.4019 0.0322 461HEX C5 1565 1.238 1.556 2.874 -0.0004 0.1464 -0.0192 461HEX C6 1566 1.152 1.587 2.996 0.2739 -0.0489 0.2267 462HEX C1 1567 5.532 1.752 0.074 -0.1277 -0.1727 -0.0130 462HEX C2 1568 5.488 1.868 0.164 0.2818 0.1803 -0.2670 462HEX C3 1569 5.365 1.957 0.146 0.0607 -0.0693 -0.0053 462HEX C4 1570 5.237 1.893 0.198 0.1234 0.5030 0.8584 462HEX C5 1571 5.119 1.986 0.170 -0.1113 0.0186 0.2350 462HEX C6 1572 5.122 2.112 0.257 -0.1382 0.3456 -0.2305 463HEX C1 1573 4.948 1.326 2.178 0.0606 -0.2290 0.3446 463HEX C2 1574 4.852 1.409 2.263 0.3748 0.3979 0.0868 463HEX C3 1575 4.933 1.472 2.376 -0.3285 0.5728 0.4942 463HEX C4 1576 4.859 1.578 2.459 -0.8427 0.4558 0.1882 463HEX C5 1577 4.924 1.600 2.596 0.4794 0.4098 -0.4198 463HEX C6 1578 4.929 1.463 2.664 0.4906 0.4102 -0.4198 464HEX C1 1579 5.509 1.489 2.153 -0.0850 -0.0085 0.2231 464HEX C2 1580 5.485 1.559 2.287 -0.0325 -0.1643 0.3149 464HEX C3 1581 5.337 1.544 2.323 -0.3663 1.0098 -0.4957 464HEX C4 1582 5.307 1.588 2.467 -0.3759 -0.3279 -0.0760 464HEX C5 1583 5.382 1.496 2.564 0.1415 0.2828 0.1068 464HEX C6 1584 5.332 1.509 2.709 0.0689 -0.3279 0.1382 465HEX C1 1585 5.147 1.747 1.041 -0.0636 -0.2234 -0.1423 465HEX C2 1586 5.295 1.753 1.001 -0.1060 0.2870 -0.2383 465HEX C3 1587 5.327 1.781 0.854 0.8883 -0.6345 -0.2101 465HEX C4 1588 5.293 1.657 0.771 0.7729 -0.6346 -0.1632 465HEX C5 1589 5.306 1.677 0.620 -0.4191 -0.3869 -0.2379 465HEX C6 1590 5.193 1.773 0.581 -0.2777 -0.0054 0.2911 466HEX C1 1591 5.539 2.823 2.015 -0.0403 0.2380 -0.2776 466HEX C2 1592 5.595 2.887 1.888 -0.8058 0.0258 -0.7288 466HEX C3 1593 5.703 2.995 1.899 -0.2368 -0.6241 0.2173 466HEX C4 1594 5.643 0.109 1.953 -0.4270 -0.2863 -0.7746 466HEX C5 1595 5.754 0.214 1.963 -0.4342 -0.3305 -0.1604 466HEX C6 1596 5.704 0.347 2.018 -0.1848 -0.2662 -0.0878 467HEX C1 1597 3.377 1.310 1.891 -0.1145 0.3087 -0.0125 467HEX C2 1598 3.297 1.262 2.013 -0.4846 -0.4658 -0.5537 467HEX C3 1599 3.335 1.118 2.049 0.3438 -0.0979 0.0862 467HEX C4 1600 3.253 1.070 2.169 0.0206 0.1989 -0.0158 467HEX C5 1601 3.297 0.929 2.210 -0.1601 0.2595 0.3874 467HEX C6 1602 3.444 0.925 2.252 0.3182 -0.5219 -1.2638 468HEX C1 1603 2.934 1.948 2.570 -0.1427 0.0195 -0.3390 468HEX C2 1604 2.783 1.931 2.587 -0.1422 0.1402 -0.2163 468HEX C3 1605 2.704 1.933 2.456 -0.5991 0.1274 0.0573 468HEX C4 1606 2.684 2.075 2.404 0.0597 0.3090 0.2818 468HEX C5 1607 2.577 2.080 2.295 0.2659 0.1138 0.0721 468HEX C6 1608 2.578 2.228 2.255 0.3329 0.0358 -0.2174 469HEX C1 1609 4.288 1.134 1.866 -0.3794 0.2724 -0.5529 469HEX C2 1610 4.417 1.217 1.865 -0.3534 0.2433 0.2076 469HEX C3 1611 4.510 1.210 1.986 -0.4020 0.0851 0.2352 469HEX C4 1612 4.614 1.321 1.970 -0.6582 0.2763 -0.1066 469HEX C5 1613 4.724 1.298 1.866 -0.5574 0.6218 -0.0784 469HEX C6 1614 4.818 1.414 1.833 -0.0473 -0.0487 -1.0353 470HEX C1 1615 3.875 0.075 1.218 0.2933 -0.0251 -0.0740 470HEX C2 1616 3.776 2.976 1.198 0.3232 -0.0505 -0.0768 470HEX C3 1617 3.796 2.873 1.309 -0.0473 -0.4664 -0.3890 470HEX C4 1618 3.673 2.782 1.321 -0.0931 -0.4197 -0.4977 470HEX C5 1619 3.671 2.688 1.442 -0.5447 -0.2271 -0.3538 470HEX C6 1620 3.656 2.772 1.569 -0.1479 0.0012 -0.4566 471HEX C1 1621 3.013 0.391 2.633 -0.0619 0.2352 -0.0731 471HEX C2 1622 2.955 0.485 2.739 -0.3591 -0.0572 0.0259 471HEX C3 1623 2.950 0.403 2.868 0.0859 -0.0796 0.0304 471HEX C4 1624 2.975 0.498 2.985 -0.4656 0.4012 -0.2394 471HEX C5 1625 2.962 0.435 0.108 -0.3125 0.9936 0.0474 471HEX C6 1626 2.817 0.444 0.156 -0.3308 -0.2887 0.2690 472HEX C1 1627 5.206 2.486 0.109 -0.2551 0.6324 -0.5765 472HEX C2 1628 5.208 2.492 0.262 0.3566 0.5132 -0.5779 472HEX C3 1629 5.068 2.502 0.324 0.4545 0.6263 -0.3746 472HEX C4 1630 5.069 2.506 0.477 0.0763 -0.1002 -0.3441 472HEX C5 1631 4.928 2.542 0.524 0.1705 -0.5103 0.2661 472HEX C6 1632 4.903 2.538 0.675 -0.0966 -0.4849 0.2230 473HEX C1 1633 5.200 2.311 1.665 0.1421 -0.8397 -0.6020 473HEX C2 1634 5.296 2.192 1.684 0.2758 -0.6841 -0.2884 473HEX C3 1635 5.269 2.145 1.827 0.6160 0.0486 0.0237 473HEX C4 1636 5.363 2.036 1.880 -0.3310 -0.4521 0.7149 473HEX C5 1637 5.496 2.103 1.915 -0.4015 0.2795 -0.3490 473HEX C6 1638 5.607 2.016 1.975 -0.2475 0.4689 -0.3560 474HEX C1 1639 2.840 1.769 0.084 -0.4234 0.2767 -0.1996 474HEX C2 1640 2.852 1.922 0.085 -0.4504 0.2782 0.4212 474HEX C3 1641 2.968 1.970 3.014 0.0744 -0.1878 0.8573 474HEX C4 1642 2.967 2.122 3.002 0.1881 -0.2585 -0.1765 474HEX C5 1643 3.104 2.157 2.943 0.2487 -0.2221 -0.0165 474HEX C6 1644 3.142 2.300 2.982 0.3090 -0.2394 -0.0122 475HEX C1 1645 2.929 2.680 0.053 -1.2966 0.4229 -0.1096 475HEX C2 1646 2.910 2.625 2.927 0.1751 -0.4034 -0.0029 475HEX C3 1647 2.762 2.627 2.889 0.1394 -0.4488 0.1343 475HEX C4 1648 2.740 2.567 2.750 -0.1795 -0.4785 0.1954 475HEX C5 1649 2.732 2.416 2.771 -0.3993 -0.4488 0.3286 475HEX C6 1650 2.708 2.352 2.634 -0.1267 -0.0697 0.1013 476HEX C1 1651 4.675 2.119 1.844 -0.3294 0.0724 -0.1247 476HEX C2 1652 4.644 2.237 1.936 -0.0556 -0.1983 0.3183 476HEX C3 1653 4.770 2.292 2.003 -0.0560 0.2605 -0.0555 476HEX C4 1654 4.748 2.412 2.096 -0.3818 -0.2460 0.5226 476HEX C5 1655 4.694 2.373 2.234 -0.1962 0.2277 0.7299 476HEX C6 1656 4.776 2.277 2.320 0.5237 0.9143 0.8230 477HEX C1 1657 4.632 1.995 0.419 0.1218 -0.1501 0.4816 477HEX C2 1658 4.583 2.134 0.378 -0.0840 -0.2957 0.2291 477HEX C3 1659 4.650 2.172 0.246 0.4127 -0.2727 0.4883 477HEX C4 1660 4.589 2.304 0.198 1.0173 -0.0617 0.2934 477HEX C5 1661 4.655 2.347 0.067 0.1167 0.2865 -0.0522 477HEX C6 1662 4.602 2.463 2.998 -0.2406 0.2176 0.0761 478HEX C1 1663 1.007 2.248 0.784 -0.2154 0.1707 -0.2642 478HEX C2 1664 0.933 2.120 0.822 -0.1038 0.1075 -0.2591 478HEX C3 1665 0.964 2.047 0.953 -0.5039 -0.1624 -0.3123 478HEX C4 1666 0.881 2.123 1.057 -0.2666 0.3292 -0.4784 478HEX C5 1667 0.852 2.017 1.164 1.0852 0.6544 0.2442 478HEX C6 1668 0.787 2.066 1.293 -0.1038 0.4583 -0.2644 479HEX C1 1669 3.736 0.959 1.140 0.1510 -0.4816 0.0811 479HEX C2 1670 3.658 0.997 1.266 0.8129 -0.1789 0.4086 479HEX C3 1671 3.509 0.960 1.261 0.8134 -0.1052 -0.2404 479HEX C4 1672 3.492 0.808 1.258 -0.0360 -0.0068 -0.4606 479HEX C5 1673 3.342 0.780 1.271 -0.0418 0.0268 -0.4577 479HEX C6 1674 3.241 0.833 1.169 -0.3653 0.1166 -0.0935 480HEX C1 1675 0.737 2.666 1.891 -0.0756 -0.0668 -0.2435 480HEX C2 1676 0.787 2.753 1.776 -0.2349 -0.1893 -0.4047 480HEX C3 1677 0.704 2.738 1.648 -0.2756 0.1075 -0.4146 480HEX C4 1678 0.752 2.842 1.547 -0.1804 0.6234 0.1618 480HEX C5 1679 0.636 2.857 1.448 0.0706 -0.0282 -0.2328 480HEX C6 1680 0.659 2.962 1.339 0.3756 0.1867 0.0353 481HEX C1 1681 0.031 2.828 2.623 -0.0797 -0.1037 -0.5717 481HEX C2 1682 5.909 2.817 2.612 -0.0886 -0.1606 -0.4006 481HEX C3 1683 5.847 2.868 2.481 -0.2544 0.4684 -0.0801 481HEX C4 1684 5.702 2.821 2.467 -0.0145 -0.0779 -0.7483 481HEX C5 1685 5.695 2.668 2.467 0.4149 -0.0994 -0.1077 481HEX C6 1686 5.577 2.628 2.379 0.0973 -0.4393 0.4735 482HEX C1 1687 5.452 2.394 2.605 0.2294 -0.3542 -0.4047 482HEX C2 1688 5.392 2.366 2.742 -0.1569 -0.1936 -0.5409 482HEX C3 1689 5.314 2.235 2.760 -0.0186 -0.1944 0.0738 482HEX C4 1690 5.402 2.114 2.732 -0.1828 -0.2892 -0.0303 482HEX C5 1691 5.333 1.985 2.777 -0.2196 -0.1969 0.1761 482HEX C6 1692 5.417 1.860 2.748 -0.5262 -0.2880 -0.3168 483HEX C1 1693 3.096 2.643 2.553 -0.8141 0.1404 0.7874 483HEX C2 1694 3.072 2.492 2.566 0.0005 -0.0479 0.2073 483HEX C3 1695 3.172 2.421 2.474 -0.0460 0.1659 -0.0117 483HEX C4 1696 3.125 2.289 2.414 0.3136 0.0368 -0.0138 483HEX C5 1697 3.033 2.324 2.297 -0.1255 -0.3687 0.2069 483HEX C6 1698 2.997 2.213 2.197 0.1222 0.0473 -0.3447 484HEX C1 1699 3.484 2.552 2.740 -0.6825 -0.0330 0.1948 484HEX C2 1700 3.561 2.544 2.872 -0.4499 0.0441 0.0643 484HEX C3 1701 3.519 2.659 2.963 0.1177 0.0532 0.3215 484HEX C4 1702 3.558 2.796 2.908 -0.0658 0.0596 0.2077 484HEX C5 1703 3.518 2.899 3.014 -0.2811 0.1518 0.0390 484HEX C6 1704 3.571 0.024 2.984 0.1040 0.1177 0.5477 485HEX C1 1705 1.162 2.577 0.718 -0.0944 -0.0429 0.3848 485HEX C2 1706 1.149 2.572 0.566 0.3323 -0.0527 0.3470 485HEX C3 1707 1.035 2.653 0.505 0.2946 -0.2293 0.1835 485HEX C4 1708 1.040 2.647 0.352 0.5398 -0.1087 0.1879 485HEX C5 1709 0.914 2.713 0.298 0.2132 -0.6793 0.2503 485HEX C6 1710 0.900 2.705 0.145 -0.4456 -0.5103 0.2967 486HEX C1 1711 4.383 0.167 0.784 -0.8540 -0.4119 -0.3585 486HEX C2 1712 4.465 0.258 0.691 -0.1531 -0.3330 0.3307 486HEX C3 1713 4.372 0.340 0.602 0.3208 0.7996 0.8708 486HEX C4 1714 4.458 0.417 0.501 -0.4813 0.1671 -0.3070 486HEX C5 1715 4.382 0.524 0.423 -0.5528 -0.1769 -0.7211 486HEX C6 1716 4.349 0.635 0.524 -0.2404 -0.4694 -0.2918 487HEX C1 1717 4.160 0.709 1.851 0.2882 -0.5587 0.5464 487HEX C2 1718 4.299 0.775 1.851 -0.1262 0.3413 -0.1358 487HEX C3 1719 4.393 0.690 1.936 -0.2835 0.2794 -0.0226 487HEX C4 1720 4.539 0.728 1.910 -0.0690 0.0325 0.7975 487HEX C5 1721 4.593 0.837 2.002 -0.0719 0.3037 0.4782 487HEX C6 1722 4.744 0.854 1.981 -0.1037 0.1471 0.1193 488HEX C1 1723 4.070 2.170 0.495 0.6404 0.0042 0.1579 488HEX C2 1724 4.011 2.071 0.595 -0.0218 0.2644 0.0329 488HEX C3 1725 3.875 2.026 0.542 -0.1438 0.3634 0.2591 488HEX C4 1726 3.828 1.892 0.600 -0.2009 0.3510 0.1847 488HEX C5 1727 3.685 1.865 0.552 -0.2398 0.2726 0.3405 488HEX C6 1728 3.677 1.725 0.491 -0.7873 0.4628 -0.0296 489HEX C1 1729 3.310 2.278 1.591 0.9207 -0.6022 -0.3501 489HEX C2 1730 3.362 2.321 1.728 -0.4184 -0.2500 0.0580 489HEX C3 1731 3.373 2.194 1.813 0.1288 -0.0262 0.3223 489HEX C4 1732 3.422 2.226 1.955 0.1025 0.0816 0.3071 489HEX C5 1733 3.358 2.123 2.048 -0.0255 -0.1800 -0.0663 489HEX C6 1734 3.427 2.139 2.184 -0.1817 -0.2353 0.0194 490HEX C1 1735 4.174 2.177 1.057 0.1372 0.1850 0.0260 490HEX C2 1736 4.227 2.034 1.046 -0.1999 0.0824 -0.3049 490HEX C3 1737 4.347 2.016 1.140 -0.2572 0.5860 -0.1304 490HEX C4 1738 4.306 2.023 1.287 0.0369 0.1594 -0.0245 490HEX C5 1739 4.421 1.997 1.384 -0.0640 -0.5150 -0.0809 490HEX C6 1740 4.355 2.019 1.521 0.0319 -0.6130 -0.0192 491HEX C1 1741 1.158 2.040 2.012 0.5767 -0.1062 -0.5406 491HEX C2 1742 1.266 1.931 2.022 0.5557 -0.0829 -0.0812 491HEX C3 1743 1.264 1.839 1.900 0.2115 0.3799 -0.4286 491HEX C4 1744 1.361 1.725 1.931 0.5468 0.8130 0.1550 491HEX C5 1745 1.328 1.596 1.855 0.6388 0.7863 0.1599 491HEX C6 1746 1.446 1.500 1.868 -0.1359 -0.1205 0.5681 492HEX C1 1747 0.038 2.815 1.975 -0.3708 0.5100 0.3508 492HEX C2 1748 6.002 2.746 2.094 -0.2033 0.1690 0.2462 492HEX C3 1749 5.969 2.605 2.043 0.1430 0.1309 0.1231 492HEX C4 1750 5.857 2.536 2.121 0.0484 0.3692 0.2015 492HEX C5 1751 5.836 2.394 2.067 -0.6618 0.2906 0.6731 492HEX C6 1752 5.761 2.391 1.934 -0.1557 -0.4011 0.3939 493HEX C1 1753 5.333 2.142 2.302 -0.0922 0.1391 -0.1783 493HEX C2 1754 5.250 2.016 2.279 0.0902 -0.0776 0.3185 493HEX C3 1755 5.109 2.054 2.234 0.4238 -0.1149 -0.7880 493HEX C4 1756 5.023 1.929 2.218 0.3486 -0.1226 -0.3173 493HEX C5 1757 5.072 1.837 2.106 0.2342 -0.2450 -0.2674 493HEX C6 1758 4.964 1.734 2.073 -0.2949 0.1531 0.2083 494HEX C1 1759 3.152 0.411 2.148 -0.3976 -0.7089 0.8719 494HEX C2 1760 3.259 0.320 2.089 0.0656 0.2280 0.2408 494HEX C3 1761 3.239 0.304 1.938 -0.0839 0.2952 0.2537 494HEX C4 1762 3.347 0.239 1.851 -0.0284 0.2392 0.3642 494HEX C5 1763 3.305 0.092 1.839 0.1553 0.2425 -0.3414 494HEX C6 1764 3.394 0.001 1.755 -0.3413 -0.4821 -0.0910 495HEX C1 1765 0.175 0.969 2.141 0.3347 0.2705 0.1168 495HEX C2 1766 0.283 0.899 2.223 -0.2089 -0.2794 0.3735 495HEX C3 1767 0.405 0.987 2.254 -0.4547 0.1282 0.1957 495HEX C4 1768 0.521 0.908 2.315 -0.2586 0.5527 0.3696 495HEX C5 1769 0.626 1.009 2.363 0.1393 0.2805 0.0755 495HEX C6 1770 0.712 1.072 2.253 0.5192 -0.4038 -0.0273 496HEX C1 1771 3.218 1.121 0.982 -0.0093 0.3831 -0.8998 496HEX C2 1772 3.356 1.117 0.915 -0.0167 -0.4240 -0.8727 496HEX C3 1773 3.396 1.231 0.822 -0.0123 0.4257 0.1567 496HEX C4 1774 3.396 1.374 0.878 0.3126 0.2526 0.6022 496HEX C5 1775 3.445 1.480 0.780 -0.1991 0.1309 0.2064 496HEX C6 1776 3.456 1.612 0.858 0.4729 0.4020 -0.3305 497HEX C1 1777 5.455 0.742 0.747 -0.4891 0.4980 0.4350 497HEX C2 1778 5.387 0.643 0.842 -0.6426 -0.3183 -0.5069 497HEX C3 1779 5.271 0.700 0.924 -0.0718 0.3183 -0.1317 497HEX C4 1780 5.322 0.796 1.033 -0.7598 0.6494 -0.0964 497HEX C5 1781 5.220 0.799 1.147 -0.7213 -0.1828 -0.0278 497HEX C6 1782 5.204 0.670 1.227 -0.1564 -0.2528 -0.0179 498HEX C1 1783 5.200 2.851 1.036 -0.3204 0.2334 -0.5241 498HEX C2 1784 5.327 2.770 1.012 -0.4424 0.0799 -0.6498 498HEX C3 1785 5.292 2.645 0.931 -0.5489 -0.3252 0.0176 498HEX C4 1786 5.407 2.544 0.933 -0.3975 -0.1463 0.5631 498HEX C5 1787 5.388 2.457 0.809 -0.0740 -0.1614 0.5225 498HEX C6 1788 5.508 2.367 0.781 -0.5897 -0.5187 -0.6265 499HEX C1 1789 1.050 2.762 1.178 0.0854 -0.2142 0.0860 499HEX C2 1790 1.059 2.910 1.220 0.3173 -0.2491 0.1632 499HEX C3 1791 1.112 2.930 1.362 -0.1955 0.2488 0.2871 499HEX C4 1792 1.056 0.051 1.404 0.0559 0.4454 -0.0111 499HEX C5 1793 1.103 0.180 1.337 -0.4836 0.2932 -0.6964 499HEX C6 1794 1.042 0.308 1.396 -0.4938 -0.1692 0.3238 500HEX C1 1795 2.992 0.692 2.381 0.1730 0.2031 -0.0998 500HEX C2 1796 2.876 0.730 2.289 -0.3008 -0.1939 0.3241 500HEX C3 1797 2.909 0.854 2.205 0.5653 -0.4622 0.2515 500HEX C4 1798 2.868 0.973 2.292 -0.1294 0.0027 -0.6931 500HEX C5 1799 2.898 1.103 2.217 -0.9617 0.1635 -0.7575 500HEX C6 1800 2.880 1.220 2.314 0.5547 -0.3688 0.1986 501HEX C1 1801 3.544 1.477 1.385 0.0963 -0.3156 0.0122 501HEX C2 1802 3.525 1.385 1.505 -0.5060 -0.3701 -0.1217 501HEX C3 1803 3.375 1.389 1.537 -0.3652 -0.1726 0.5291 501HEX C4 1804 3.284 1.340 1.424 0.2541 0.0923 -0.0888 501HEX C5 1805 3.139 1.383 1.445 0.3318 0.3161 -0.0006 501HEX C6 1806 3.055 1.346 1.322 -0.0897 0.7083 0.1652 502HEX C1 1807 5.460 2.570 1.575 0.4207 -0.3514 0.1767 502HEX C2 1808 5.522 2.450 1.503 0.3494 -0.3646 0.1372 502HEX C3 1809 5.642 2.495 1.418 -0.1181 0.3923 -0.1358 502HEX C4 1810 5.715 2.382 1.346 0.0819 0.3448 0.1402 502HEX C5 1811 5.655 2.314 1.223 0.0958 -0.4281 0.5534 502HEX C6 1812 5.748 2.225 1.140 0.2830 0.6076 -0.3804 503HEX C1 1813 2.778 2.666 1.268 0.1865 -0.0670 -0.1793 503HEX C2 1814 2.853 2.613 1.146 0.1174 0.0903 -0.2908 503HEX C3 1815 2.925 2.730 1.078 -0.0716 0.3240 -0.0890 503HEX C4 1816 2.835 2.812 0.984 0.0502 0.0532 -0.4434 503HEX C5 1817 2.913 2.925 0.917 0.2962 0.3752 0.3742 503HEX C6 1818 2.953 0.032 1.000 -0.1456 0.6946 0.1216 504HEX C1 1819 5.521 2.712 0.075 -0.6120 0.3102 -0.1510 504HEX C2 1820 5.542 2.715 2.939 0.2917 0.1447 -0.0350 504HEX C3 1821 5.641 2.605 2.901 -0.2705 -0.3293 -0.1430 504HEX C4 1822 5.783 2.632 2.950 -0.4536 -0.1810 0.3059 504HEX C5 1823 5.890 2.556 2.873 0.0070 0.0397 0.7178 504HEX C6 1824 6.031 2.589 2.924 0.2073 -0.5024 0.5314 505HEX C1 1825 5.381 0.277 0.599 -0.1780 -0.2381 -0.2823 505HEX C2 1826 5.323 0.338 0.471 -0.0347 0.3626 -0.0643 505HEX C3 1827 5.402 0.457 0.416 -0.0427 0.5606 0.3502 505HEX C4 1828 5.384 0.466 0.265 0.0461 0.0754 0.3070 505HEX C5 1829 5.485 0.562 0.200 -0.5358 0.1352 -0.5257 505HEX C6 1830 5.626 0.504 0.188 -0.6163 -0.1591 -0.0851 506HEX C1 1831 3.906 1.310 1.272 -0.1673 0.4333 0.5344 506HEX C2 1832 4.033 1.313 1.359 0.1099 -0.1394 0.1581 506HEX C3 1833 4.140 1.222 1.297 0.5007 0.4577 -0.0544 506HEX C4 1834 4.110 1.072 1.300 -0.2182 0.5971 0.0505 506HEX C5 1835 4.086 0.999 1.432 -0.7240 0.2288 -0.2422 506HEX C6 1836 4.212 1.013 1.518 -0.5989 -0.4089 -0.3143 507HEX C1 1837 5.729 0.904 2.812 0.3002 -0.9781 0.0511 507HEX C2 1838 5.703 0.882 2.961 -0.3586 -0.3117 0.0390 507HEX C3 1839 5.573 0.959 2.989 -0.0079 0.3034 -0.0209 507HEX C4 1840 5.586 1.111 2.999 0.0078 0.3034 -0.0384 507HEX C5 1841 5.461 1.175 0.044 0.1116 -0.3662 0.9118 507HEX C6 1842 5.482 1.326 0.054 -0.1924 -0.2671 0.1348 508HEX C1 1843 4.211 2.198 2.997 0.1603 -0.0663 0.4507 508HEX C2 1844 4.221 2.061 2.931 0.4589 0.1765 -0.0175 508HEX C3 1845 4.359 2.042 2.869 0.2201 0.3362 -0.6001 508HEX C4 1846 4.437 1.967 2.976 -0.5301 0.2209 -0.1264 508HEX C5 1847 4.413 1.816 2.975 0.2845 0.0844 -0.1258 508HEX C6 1848 4.482 1.729 0.065 0.4769 0.0245 -0.3013 509HEX C1 1849 0.091 0.190 0.722 -0.1936 -0.4236 0.0520 509HEX C2 1850 5.974 0.176 0.760 -0.1345 -0.4847 0.2627 509HEX C3 1851 5.884 0.279 0.691 -0.2710 -0.7469 0.0427 509HEX C4 1852 5.880 0.273 0.539 -0.0290 0.3445 -0.0165 509HEX C5 1853 5.808 0.147 0.490 0.0396 0.1799 0.3071 509HEX C6 1854 5.746 0.145 0.350 0.1976 -0.0532 0.2392 510HEX C1 1855 3.409 2.487 0.271 -0.0553 0.0475 0.2568 510HEX C2 1856 3.307 2.406 0.351 -0.0425 -0.0086 0.2166 510HEX C3 1857 3.250 2.500 0.457 0.0738 0.0147 0.2588 510HEX C4 1858 3.339 2.502 0.582 0.2290 -0.1173 0.1495 510HEX C5 1859 3.275 2.601 0.679 0.2422 0.0427 -0.0035 510HEX C6 1860 3.350 2.611 0.812 0.5885 0.4194 -0.2232 511HEX C1 1861 0.124 2.943 0.500 -0.0440 -0.6131 0.0751 511HEX C2 1862 0.250 2.868 0.456 0.0551 -0.7961 0.6653 511HEX C3 1863 0.262 2.871 0.304 0.3800 -0.3085 0.6999 511HEX C4 1864 0.377 2.789 0.244 0.3643 0.2238 -0.0858 511HEX C5 1865 0.406 2.833 0.101 0.1156 0.5947 -0.0250 511HEX C6 1866 0.496 2.735 0.025 -0.1088 0.2244 0.1831 512HEX C1 1867 0.979 1.183 2.493 0.2400 0.0206 0.0198 512HEX C2 1868 1.032 1.081 2.594 0.1133 -0.1021 -0.0367 512HEX C3 1869 1.108 0.967 2.526 0.3634 0.0167 0.0408 512HEX C4 1870 1.153 0.862 2.628 0.1785 0.4539 0.5765 512HEX C5 1871 1.145 0.738 2.538 -0.2797 0.6268 0.3737 512HEX C6 1872 1.268 0.736 2.446 0.0264 0.2984 0.7876 513HEX C1 1873 3.333 0.439 0.288 -0.1550 -0.1875 0.1807 513HEX C2 1874 3.305 0.475 0.434 0.8019 -0.0989 0.3516 513HEX C3 1875 3.219 0.369 0.504 0.0101 0.3678 0.1010 513HEX C4 1876 3.298 0.252 0.562 0.0600 0.3159 -0.0705 513HEX C5 1877 3.322 0.238 0.713 -0.1074 -0.0425 -0.0762 513HEX C6 1878 3.181 0.240 0.772 -0.2355 0.2534 -0.3857 514HEX C1 1879 4.307 1.365 2.256 -0.3717 -0.7754 0.2161 514HEX C2 1880 4.177 1.419 2.316 -0.3781 -0.6516 0.0929 514HEX C3 1881 4.204 1.491 2.449 0.0437 0.1498 -0.4153 514HEX C4 1882 4.076 1.536 2.520 0.0492 -0.0924 -0.2491 514HEX C5 1883 4.123 1.615 2.642 0.2337 0.6538 -0.7924 514HEX C6 1884 4.002 1.651 2.730 0.7092 0.4203 -0.0308 515HEX C1 1885 4.400 0.644 2.335 0.6160 0.4047 -0.4701 515HEX C2 1886 4.480 0.662 2.464 -0.0327 -0.0638 0.0025 515HEX C3 1887 4.526 0.808 2.466 0.0872 -0.0973 -0.2728 515HEX C4 1888 4.571 0.864 2.601 -0.3333 -0.3324 -0.0308 515HEX C5 1889 4.565 1.016 2.618 0.2437 -0.3563 0.3853 515HEX C6 1890 4.644 1.098 2.516 0.0749 -0.1035 0.4565 516HEX C1 1891 3.274 1.679 2.219 0.0807 -0.2233 -0.3262 516HEX C2 1892 3.212 1.599 2.334 -0.0607 0.2612 -0.0613 516HEX C3 1893 3.304 1.619 2.455 0.0717 -0.3092 -0.0634 516HEX C4 1894 3.288 1.760 2.513 0.1808 -0.3019 -0.0505 516HEX C5 1895 3.348 1.797 2.648 0.0841 -0.0211 -0.0843 516HEX C6 1896 3.501 1.797 2.661 0.0894 -0.0599 -0.1521 517HEX C1 1897 3.781 1.818 2.201 0.0220 0.0455 -0.0856 517HEX C2 1898 3.777 1.712 2.311 0.0317 0.1896 0.0525 517HEX C3 1899 3.715 1.584 2.257 0.0648 0.1105 0.2013 517HEX C4 1900 3.685 1.480 2.366 -0.4554 -0.2040 -0.2340 517HEX C5 1901 3.607 1.359 2.315 -1.1630 0.0674 0.1991 517HEX C6 1902 3.691 1.267 2.227 -0.5055 0.1373 0.7478 518HEX C1 1903 4.749 0.046 0.090 0.2482 -0.0572 -0.4403 518HEX C2 1904 4.857 0.136 0.151 0.3779 -0.0879 -0.6255 518HEX C3 1905 4.992 0.063 0.153 0.1843 -0.4368 0.1675 518HEX C4 1906 5.103 0.164 0.178 -0.0607 -0.0673 -0.2193 518HEX C5 1907 5.240 0.099 0.160 0.0480 0.0328 0.2127 518HEX C6 1908 5.262 2.993 0.251 0.5719 -0.0134 0.0323 519HEX C1 1909 4.355 1.756 0.442 -0.8088 -0.1354 -0.5621 519HEX C2 1910 4.367 1.611 0.490 -0.0022 0.2400 0.4067 519HEX C3 1911 4.253 1.518 0.449 0.1442 0.4522 -0.5015 519HEX C4 1912 4.118 1.577 0.487 0.3689 0.6466 0.0093 519HEX C5 1913 3.994 1.496 0.446 0.5362 0.3325 0.1259 519HEX C6 1914 3.968 1.372 0.532 0.1832 0.1848 -0.1929 520HEX C1 1915 3.866 2.316 0.835 0.1027 -0.1411 -0.8174 520HEX C2 1916 3.737 2.393 0.803 0.0186 -0.2128 -0.6497 520HEX C3 1917 3.767 2.492 0.691 0.0869 0.3324 -0.1534 520HEX C4 1918 3.760 2.417 0.558 0.5761 0.0098 -0.0018 520HEX C5 1919 3.779 2.527 0.453 0.0135 0.0617 -0.0510 520HEX C6 1920 3.825 2.456 0.326 -0.1600 -0.4855 0.1875 521HEX C1 1921 5.992 2.405 0.370 0.0685 -0.0844 0.2540 521HEX C2 1922 0.081 2.326 0.422 0.1959 0.0628 0.1852 521HEX C3 1923 0.176 2.301 0.305 0.0074 -0.2234 0.0934 521HEX C4 1924 0.317 2.335 0.355 -0.0955 0.2875 0.0417 521HEX C5 1925 0.412 2.330 0.236 0.4134 0.0742 0.4536 521HEX C6 1926 0.536 2.419 0.236 0.4755 -0.0082 -0.0020 522HEX C1 1927 3.785 0.325 2.971 -0.0374 0.8714 -0.5587 522HEX C2 1928 3.841 0.416 0.066 0.1068 0.0991 0.0177 522HEX C3 1929 3.722 0.480 0.138 -0.1795 -0.3310 -0.0707 522HEX C4 1930 3.781 0.577 0.241 -0.2900 -0.1812 -0.1499 522HEX C5 1931 3.686 0.674 0.312 0.6853 0.3873 0.3969 522HEX C6 1932 3.742 0.728 0.444 -0.3519 0.5279 0.7868 523HEX C1 1933 3.854 0.660 1.254 0.1053 -0.7368 0.1047 523HEX C2 1934 3.985 0.581 1.254 0.1141 -0.7259 -0.5328 523HEX C3 1935 4.071 0.610 1.131 -0.6465 0.5457 -0.7928 523HEX C4 1936 4.183 0.507 1.116 -0.9879 -0.0703 0.7018 523HEX C5 1937 4.145 0.366 1.069 0.1031 0.0299 -0.5421 523HEX C6 1938 4.061 0.348 0.943 -0.3703 -0.2064 -0.1964 524HEX C1 1939 3.473 2.889 0.470 0.2020 -0.1439 -0.1963 524HEX C2 1940 3.584 2.888 0.576 0.1159 0.4763 -0.0957 524HEX C3 1941 3.556 2.965 0.705 -0.2962 -0.0426 0.1297 524HEX C4 1942 3.652 2.915 0.813 -0.2309 -0.2644 -0.0308 524HEX C5 1943 3.798 2.950 0.780 -0.2912 -0.0056 -0.0242 524HEX C6 1944 3.816 0.086 0.772 -0.5422 0.0646 0.6122 525HEX C1 1945 2.926 2.300 0.582 0.2961 -0.5452 -0.1790 525HEX C2 1946 2.819 2.191 0.566 -0.2109 -0.0609 -0.1272 525HEX C3 1947 2.826 2.085 0.675 0.0186 -0.3812 -0.4504 525HEX C4 1948 2.789 2.155 0.806 0.6513 -0.1606 -0.3896 525HEX C5 1949 2.809 2.064 0.927 0.6557 0.0620 -0.2201 525HEX C6 1950 2.914 2.130 1.016 0.2167 -0.1447 0.4575 526HEX C1 1951 0.272 0.448 2.858 -0.2817 0.0173 -0.0658 526HEX C2 1952 0.189 0.409 2.735 0.0890 -0.3804 -0.1912 526HEX C3 1953 0.254 0.312 2.636 0.0447 -0.2814 -0.3182 526HEX C4 1954 0.203 0.327 2.493 -0.1536 0.0227 -0.2164 526HEX C5 1955 0.237 0.460 2.426 1.0134 -0.2724 -0.2211 526HEX C6 1956 0.196 0.462 2.279 -0.4856 -0.2084 0.1891 527HEX C1 1957 0.026 0.075 1.229 0.6696 0.2484 -0.0319 527HEX C2 1958 0.101 0.078 1.363 0.5189 -0.2635 0.0661 527HEX C3 1959 0.033 0.162 1.472 0.1883 -0.1890 -0.1943 527HEX C4 1960 0.095 0.137 1.610 -0.2008 0.1595 0.0439 527HEX C5 1961 0.077 0.238 1.724 -0.7946 0.2093 -0.0925 527HEX C6 1962 0.114 0.181 1.861 0.0704 -0.4384 -0.5894 528HEX C1 1963 5.927 1.947 2.860 -0.5204 -0.3826 0.1247 528HEX C2 1964 5.801 2.026 2.894 -0.4737 -0.4585 0.4698 528HEX C3 1965 5.822 2.089 0.017 0.1503 -0.3354 0.3202 528HEX C4 1966 5.702 2.180 0.041 -0.0374 -0.4781 -0.0700 528HEX C5 1967 5.692 2.245 0.179 -0.2224 -0.0917 -0.2627 528HEX C6 1968 5.572 2.339 0.177 0.2090 0.4623 -0.6832 529HEX C1 1969 5.827 2.793 0.320 0.0427 -0.5672 0.0570 529HEX C2 1970 5.708 2.730 0.392 -0.1690 -0.2965 -0.0566 529HEX C3 1971 5.616 2.838 0.450 0.0578 -0.2856 0.2863 529HEX C4 1972 5.496 2.769 0.514 -0.6159 -0.0122 -0.6596 529HEX C5 1973 5.408 2.886 0.559 0.1637 0.3264 0.0020 529HEX C6 1974 5.289 2.859 0.651 0.2154 0.1980 0.0310 530HEX C1 1975 3.056 0.543 0.887 0.1427 -0.2177 -0.0037 530HEX C2 1976 3.195 0.599 0.920 0.1473 -0.4501 0.3839 530HEX C3 1977 3.232 0.725 0.841 0.3889 -0.5465 0.3439 530HEX C4 1978 3.274 0.696 0.697 -0.1060 0.0517 0.0764 530HEX C5 1979 3.291 0.832 0.628 -0.2077 0.4189 0.7606 530HEX C6 1980 3.162 0.886 0.566 0.0515 0.4897 0.2746 531HEX C1 1981 5.177 0.077 1.970 -0.4381 0.3313 0.4909 531HEX C2 1982 5.151 0.210 1.899 0.8158 0.5171 0.3544 531HEX C3 1983 5.013 0.262 1.940 0.5077 0.1052 -0.1433 531HEX C4 1984 4.993 0.412 1.921 -0.5246 0.0329 0.2892 531HEX C5 1985 4.872 0.463 2.000 -0.4883 -0.0555 0.4018 531HEX C6 1986 4.888 0.482 2.151 -0.3807 0.3182 0.3438 532HEX C1 1987 3.124 0.321 1.575 -0.2541 0.3977 -0.4677 532HEX C2 1988 3.030 0.203 1.600 0.5617 -0.1911 -0.1658 532HEX C3 1989 3.071 0.089 1.506 -0.2103 0.0478 -0.7962 532HEX C4 1990 2.988 2.991 1.566 -0.1340 0.3336 -0.1501 532HEX C5 1991 3.050 2.872 1.493 -0.4028 0.1025 -0.0036 532HEX C6 1992 3.004 2.730 1.526 0.7363 -0.2530 0.1149 533HEX C1 1993 0.543 2.397 2.282 0.5824 0.0208 0.2849 533HEX C2 1994 0.460 2.486 2.190 0.2568 -0.3345 0.2317 533HEX C3 1995 0.476 2.634 2.226 -0.4054 -0.2640 0.2463 533HEX C4 1996 0.412 2.729 2.125 -0.0304 -0.2313 0.0355 533HEX C5 1997 0.466 2.872 2.128 0.3658 -0.3751 -0.3109 533HEX C6 1998 0.400 2.961 2.022 -0.3177 -0.5512 -0.0375 534HEX C1 1999 3.269 0.037 2.586 0.0932 -0.0778 0.0622 534HEX C2 2000 3.212 2.990 2.713 -0.2937 -0.2308 -0.1852 534HEX C3 2001 3.081 0.046 2.749 -0.0068 0.0839 0.2513 534HEX C4 2002 2.956 2.985 2.704 0.1660 -0.1272 0.1262 534HEX C5 2003 2.818 0.037 2.709 -0.0885 -0.6560 0.2765 534HEX C6 2004 2.784 0.074 2.853 0.1737 -0.5583 0.3141 535HEX C1 2005 4.703 2.976 1.444 0.4494 -0.6572 0.1935 535HEX C2 2006 4.652 2.996 1.301 0.0242 -0.3976 0.3791 535HEX C3 2007 4.746 2.939 1.195 -0.2851 -0.0189 -0.1014 535HEX C4 2008 4.674 2.937 1.060 -0.2988 -0.7641 -0.0878 535HEX C5 2009 4.738 2.833 0.968 0.3975 -0.0943 -0.3757 535HEX C6 2010 4.641 2.791 0.857 -0.0435 -1.2304 0.4239 536HEX C1 2011 1.317 2.923 0.394 -0.5648 -0.0022 0.0952 536HEX C2 2012 1.277 3.010 0.512 0.3618 -0.0974 0.4861 536HEX C3 2013 1.351 2.970 0.640 0.4420 0.2884 0.5626 536HEX C4 2014 1.321 0.026 0.772 -0.0109 -0.0891 0.6655 536HEX C5 2015 1.408 2.991 0.888 0.3050 -0.1058 0.4242 536HEX C6 2016 1.370 2.848 0.926 -0.3727 -0.0957 -0.1977 537HEX C1 2017 4.017 3.007 2.938 0.0209 -0.4067 0.7409 537HEX C2 2018 4.157 0.024 2.884 -0.4890 0.4259 -0.0910 537HEX C3 2019 4.179 0.042 2.733 0.1912 0.1077 -0.0320 537HEX C4 2020 4.077 0.137 2.670 -0.2822 -0.3327 0.0649 537HEX C5 2021 4.068 0.276 2.734 -0.1046 -0.2447 -0.1001 537HEX C6 2022 3.966 0.357 2.653 0.0331 0.0227 -0.0062 538HEX C1 2023 0.575 0.521 2.213 -0.0433 -0.0115 0.2279 538HEX C2 2024 0.723 0.514 2.172 -0.3234 -0.0740 -0.8035 538HEX C3 2025 0.772 0.369 2.165 -0.5329 -0.1909 0.0042 538HEX C4 2026 0.759 0.290 2.295 -0.1388 0.1325 0.2427 538HEX C5 2027 0.881 0.282 2.387 0.0382 0.3289 0.0240 538HEX C6 2028 0.859 0.177 2.495 0.0512 0.1424 -0.1544 539HEX C1 2029 3.101 1.590 2.927 -0.0911 -0.0668 -0.1737 539HEX C2 2030 3.155 1.517 2.803 0.9205 0.5128 -0.0827 539HEX C3 2031 3.206 1.376 2.832 -0.1496 0.1582 0.1069 539HEX C4 2032 3.099 1.268 2.852 0.0332 -0.1499 -0.5327 539HEX C5 2033 3.155 1.129 2.883 0.1430 0.0496 0.1935 539HEX C6 2034 3.042 1.055 2.955 0.4455 -0.2737 0.3404 540HEX C1 2035 5.642 1.533 0.398 0.5904 -0.0657 0.3039 540HEX C2 2036 5.593 1.391 0.430 -0.1914 0.1648 0.1393 540HEX C3 2037 5.707 1.294 0.400 -0.1892 0.2363 -0.0850 540HEX C4 2038 5.660 1.149 0.415 0.3945 0.0731 0.1885 540HEX C5 2039 5.767 1.051 0.366 0.0505 0.0886 -0.5994 540HEX C6 2040 5.714 0.907 0.367 -0.5455 0.3034 -0.7029 541HEX C1 2041 0.752 0.270 1.555 0.1399 0.0167 -0.6787 541HEX C2 2042 0.625 0.322 1.623 0.8461 0.7014 0.1367 541HEX C3 2043 0.525 0.368 1.516 0.5185 0.2718 0.2566 541HEX C4 2044 0.422 0.455 1.588 0.3426 -0.0891 0.4439 541HEX C5 2045 0.466 0.599 1.610 -0.0419 0.1172 -0.1105 541HEX C6 2046 0.504 0.688 1.491 -0.2519 0.6053 0.1833 542HEX C1 2047 0.132 2.402 2.421 -0.0137 -0.3952 0.3255 542HEX C2 2048 0.020 2.432 2.522 -0.2674 -0.1225 -0.0363 542HEX C3 2049 6.003 2.308 2.599 0.1848 -0.3579 -0.1296 542HEX C4 2050 5.928 2.219 2.500 -0.5338 0.1722 -0.0660 542HEX C5 2051 5.791 2.264 2.449 -0.2391 0.1645 -0.8761 542HEX C6 2052 5.737 2.143 2.371 0.5530 -0.8774 0.1520 543HEX C1 2053 4.953 0.622 0.686 0.2867 0.4001 0.2854 543HEX C2 2054 5.036 0.689 0.576 0.5841 0.1107 0.3342 543HEX C3 2055 5.022 0.619 0.440 0.5976 0.1679 0.3036 543HEX C4 2056 4.878 0.617 0.391 0.5784 0.3554 0.3500 543HEX C5 2057 4.872 0.555 0.252 0.1633 0.2872 0.3965 543HEX C6 2058 4.734 0.568 0.187 0.5818 -0.2784 -0.6258 544HEX C1 2059 0.856 2.716 2.259 0.7759 0.0461 0.4799 544HEX C2 2060 0.940 2.602 2.202 0.5117 -0.0677 0.3140 544HEX C3 2061 0.943 2.499 2.316 -0.1012 0.0422 0.4316 544HEX C4 2062 1.043 2.386 2.290 -0.0304 0.1484 0.2335 544HEX C5 2063 1.022 2.275 2.393 0.0682 -0.2076 -0.1271 544HEX C6 2064 1.135 2.172 2.392 0.4193 0.1687 0.3338 545HEX C1 2065 0.054 0.685 1.477 -0.1616 -0.2720 0.3953 545HEX C2 2066 0.037 0.826 1.533 -0.4155 -0.2199 0.1842 545HEX C3 2067 5.966 0.833 1.647 -0.1104 0.4998 0.4167 545HEX C4 2068 6.009 0.753 1.770 0.0239 0.3337 0.2611 545HEX C5 2069 0.118 0.788 1.822 -0.0123 0.1678 0.4705 545HEX C6 2070 0.194 0.657 1.848 0.1692 0.0904 -0.4102 546HEX C1 2071 5.557 1.498 1.348 0.0327 -0.0361 -0.0641 546HEX C2 2072 5.508 1.378 1.266 0.1470 -0.0939 -0.0478 546HEX C3 2073 5.529 1.387 1.115 -0.2087 -0.4283 -0.1199 546HEX C4 2074 5.482 1.257 1.050 0.3621 -0.6113 -0.1736 546HEX C5 2075 5.465 1.278 0.900 0.4675 -0.0117 -0.1040 546HEX C6 2076 5.498 1.163 0.805 -0.2498 0.0422 -0.4285 547HEX C1 2077 5.656 0.095 3.012 -0.1292 -0.1961 -0.6053 547HEX C2 2078 5.783 0.013 2.992 0.2961 0.1616 0.5818 547HEX C3 2079 5.902 0.082 0.044 0.3523 0.3794 0.2576 547HEX C4 2080 0.004 0.016 0.005 0.1231 -0.1331 0.3495 547HEX C5 2081 0.069 0.089 2.903 -0.4817 0.0213 0.1087 547HEX C6 2082 0.214 0.051 2.877 -0.5381 0.0687 -0.2801 548HEX C1 2083 4.552 0.269 2.261 -0.3727 -0.2123 -0.1954 548HEX C2 2084 4.497 0.316 2.126 0.4947 0.2490 -0.3986 548HEX C3 2085 4.350 0.273 2.122 0.3928 0.5513 0.0076 548HEX C4 2086 4.269 0.333 2.007 -0.2608 -0.0171 0.1647 548HEX C5 2087 4.126 0.279 2.010 -0.1638 -0.2986 -0.1516 548HEX C6 2088 4.042 0.332 2.127 -0.4708 0.5937 -0.7587 549HEX C1 2089 5.012 0.095 0.564 0.2270 -0.2143 -0.4403 549HEX C2 2090 4.874 0.149 0.602 0.5102 0.0540 0.2271 549HEX C3 2091 4.876 0.244 0.722 0.4377 0.1303 0.1687 549HEX C4 2092 4.925 0.186 0.855 0.1083 0.3253 0.3762 549HEX C5 2093 4.921 0.290 0.967 -0.0794 0.3102 0.3845 549HEX C6 2094 4.794 0.286 1.053 -0.4387 0.7582 -0.1148 550HEX C1 2095 4.273 2.968 1.825 0.3657 -0.3065 -0.2897 550HEX C2 2096 4.154 2.877 1.855 0.0137 0.3151 0.2293 550HEX C3 2097 4.025 2.950 1.893 0.0074 0.3655 0.1132 550HEX C4 2098 3.929 2.854 1.963 -0.0766 0.0044 -0.4905 550HEX C5 2099 3.796 2.923 1.993 0.1742 0.1393 0.3352 550HEX C6 2100 3.788 0.027 2.089 0.1213 0.3011 0.1308 551HEX C1 2101 4.960 0.256 2.764 -0.1782 0.5624 0.9558 551HEX C2 2102 5.111 0.261 2.789 0.1450 -0.1458 -0.7554 551HEX C3 2103 5.151 0.408 2.799 0.2368 -0.2064 -0.2327 551HEX C4 2104 5.295 0.424 2.748 0.1180 0.0435 -0.4926 551HEX C5 2105 5.326 0.573 2.733 0.6088 0.0176 0.2171 551HEX C6 2106 5.457 0.611 2.664 0.5067 0.0434 0.0374 552HEX C1 2107 0.529 3.000 2.563 0.1682 0.5726 -0.4667 552HEX C2 2108 0.639 2.915 2.626 -0.3020 0.4060 0.1428 552HEX C3 2109 0.637 2.767 2.585 0.0730 0.5059 -0.2458 552HEX C4 2110 0.504 2.698 2.614 0.5518 -0.3000 0.0742 552HEX C5 2111 0.506 2.546 2.598 -0.2636 -0.3139 0.0381 552HEX C6 2112 0.601 2.452 2.672 0.3469 0.0281 -0.3019 553HEX C1 2113 4.248 2.472 0.311 0.3301 0.2074 0.0052 553HEX C2 2114 4.151 2.529 0.207 0.1678 -0.1687 -0.0519 553HEX C3 2115 4.214 2.534 0.067 0.8584 0.0955 0.2628 553HEX C4 2116 4.129 2.620 2.988 0.1229 -0.0431 0.7872 553HEX C5 2117 4.188 2.595 2.849 0.3964 0.6583 0.7723 553HEX C6 2118 4.328 2.657 2.843 0.4574 0.4445 -0.1401 554HEX C1 2119 5.308 0.704 2.180 0.2572 -0.1433 0.1782 554HEX C2 2120 5.359 0.562 2.210 0.0513 -0.1583 0.4605 554HEX C3 2121 5.282 0.506 2.329 -0.3585 -0.1333 0.2099 554HEX C4 2122 5.306 0.354 2.329 -0.0707 -0.0885 -0.1466 554HEX C5 2123 5.442 0.297 2.368 -0.0735 -0.3601 -0.5290 554HEX C6 2124 5.463 0.150 2.330 0.3015 -0.5402 0.3364 555HEX C1 2125 0.245 2.321 2.914 0.0562 -0.3925 -0.4447 555HEX C2 2126 0.313 2.248 2.798 0.7677 -0.4445 -0.0013 555HEX C3 2127 0.236 2.118 2.772 0.0911 -0.0781 0.1641 555HEX C4 2128 0.335 2.026 2.702 0.0184 0.2359 -0.3576 555HEX C5 2129 0.271 1.890 2.674 0.2291 0.0553 0.0315 555HEX C6 2130 0.387 1.796 2.640 0.0724 -0.2406 0.3028 556HEX C1 2131 4.621 0.787 0.807 0.3205 -0.1621 -0.0294 556HEX C2 2132 4.536 0.712 0.909 0.5380 -0.4508 -0.0568 556HEX C3 2133 4.493 0.787 1.036 0.8181 -0.5175 0.0765 556HEX C4 2134 4.616 0.826 1.118 0.4940 0.3069 0.1781 556HEX C5 2135 4.583 0.920 1.234 0.5108 0.1558 0.3070 556HEX C6 2136 4.471 0.867 1.324 0.7898 -0.4250 0.3157 557HEX C1 2137 1.291 0.443 2.167 0.6107 -0.4116 0.0322 557HEX C2 2138 1.213 0.336 2.091 -0.3217 0.1501 0.1878 557HEX C3 2139 1.283 0.258 1.980 -0.0431 0.1308 0.3778 557HEX C4 2140 1.198 0.136 1.946 -0.1183 0.3484 -0.2286 557HEX C5 2141 1.065 0.177 1.883 -0.2636 0.0423 -0.1256 557HEX C6 2142 0.988 0.058 1.825 0.0160 0.0110 -0.4345 558HEX C1 2143 5.228 1.293 1.773 0.2006 -0.0906 0.4676 558HEX C2 2144 5.337 1.398 1.748 0.2210 -0.1113 0.4711 558HEX C3 2145 5.476 1.334 1.737 0.0573 -0.2978 -0.6011 558HEX C4 2146 5.591 1.434 1.728 -0.0272 -0.1977 -0.5700 558HEX C5 2147 5.717 1.350 1.701 0.2145 0.3054 -1.0317 558HEX C6 2148 5.842 1.435 1.679 0.5738 0.0154 -0.1775 559HEX C1 2149 0.260 1.444 2.949 0.0425 -0.2417 0.4035 559HEX C2 2150 0.288 1.350 2.832 -0.2907 0.1603 -0.0023 559HEX C3 2151 0.327 1.432 2.709 0.3138 -0.0422 0.0538 559HEX C4 2152 0.346 1.350 2.581 0.2965 0.1534 -0.0744 559HEX C5 2153 0.391 1.450 2.474 -0.0874 0.0975 -0.2891 559HEX C6 2154 0.447 1.379 2.350 -0.0253 -0.7658 0.2226 560HEX C1 2155 0.368 1.410 0.397 0.5357 0.4823 0.3654 560HEX C2 2156 0.267 1.297 0.419 0.5926 0.2537 -0.5392 560HEX C3 2157 0.307 1.205 0.534 0.2703 0.1974 -0.4709 560HEX C4 2158 0.241 1.068 0.516 -0.3998 0.4839 -0.2166 560HEX C5 2159 0.093 1.057 0.552 -0.2720 -0.1951 0.1100 560HEX C6 2160 0.029 0.926 0.505 -0.6352 0.3797 -1.0306 561HEX C1 2161 0.305 2.728 1.215 0.4851 -0.2000 -0.6122 561HEX C2 2162 0.295 2.586 1.160 0.2952 -0.3272 -0.2426 561HEX C3 2163 0.318 2.481 1.270 -0.1787 -0.0873 0.0902 561HEX C4 2164 0.446 2.490 1.352 0.0584 0.7827 -0.3689 561HEX C5 2165 0.565 2.467 1.258 0.2618 -0.2920 0.1401 561HEX C6 2166 0.686 2.514 1.339 0.7383 -0.3094 -0.5530 562HEX C1 2167 0.892 0.842 0.270 0.1261 -0.0790 -0.6652 562HEX C2 2168 1.016 0.903 0.204 0.3124 0.0353 -0.2099 562HEX C3 2169 0.990 0.970 0.069 0.3581 0.0568 -0.2081 562HEX C4 2170 1.118 1.050 0.043 0.4868 -0.0682 0.0360 562HEX C5 2171 1.102 1.168 2.962 0.0808 0.1393 0.3528 562HEX C6 2172 0.990 1.261 3.008 0.0570 0.5820 -0.5725 563HEX C1 2173 0.488 1.377 1.800 -0.1539 -0.3812 -0.2042 563HEX C2 2174 0.453 1.424 1.941 -0.8412 -0.1240 -0.4558 563HEX C3 2175 0.328 1.364 2.006 -0.5704 0.3823 0.5545 563HEX C4 2176 0.199 1.380 1.927 -0.3271 0.3156 0.1422 563HEX C5 2177 0.083 1.296 1.981 -0.2101 -0.1345 -0.2900 563HEX C6 2178 6.027 1.362 2.089 -0.2292 -0.8672 0.1444 564HEX C1 2179 4.303 2.085 2.230 -0.6556 0.3079 0.1837 564HEX C2 2180 4.323 2.228 2.282 0.8002 0.1379 0.1401 564HEX C3 2181 4.335 2.224 2.435 0.2936 -0.0447 0.1790 564HEX C4 2182 4.356 2.367 2.485 -0.3762 0.0659 0.1487 564HEX C5 2183 4.422 2.374 2.623 -0.2179 -1.2340 0.1504 564HEX C6 2184 4.552 2.295 2.639 0.6882 0.1737 -0.0831 565HEX C1 2185 0.455 1.084 0.870 0.4590 -0.5103 -0.4958 565HEX C2 2186 0.368 1.121 0.991 0.3096 0.1721 -0.8058 565HEX C3 2187 0.273 1.239 0.968 0.3257 0.3587 0.0686 565HEX C4 2188 0.340 1.374 0.944 0.5461 0.2254 -0.0651 565HEX C5 2189 0.261 1.488 1.007 -0.0105 -0.0947 -0.1791 565HEX C6 2190 0.322 1.616 0.949 -0.6059 0.3893 0.2397 566HEX C1 2191 0.735 1.076 1.428 -0.7071 0.2765 0.1083 566HEX C2 2192 0.746 1.119 1.575 -0.1921 0.3087 0.0628 566HEX C3 2193 0.643 1.038 1.654 -0.6382 0.5929 -0.2156 566HEX C4 2194 0.684 1.063 1.800 0.2105 -0.1153 -0.3232 566HEX C5 2195 0.636 0.955 1.897 0.0243 -0.0082 -0.2956 566HEX C6 2196 0.483 0.952 1.900 0.0344 -0.2614 0.0669 567HEX C1 2197 1.055 0.565 0.533 0.2660 -0.1154 -0.0433 567HEX C2 2198 1.139 0.520 0.652 -0.1183 0.3587 0.4128 567HEX C3 2199 1.070 0.539 0.787 0.0296 0.2843 0.5002 567HEX C4 2200 1.158 0.477 0.896 0.2074 0.0541 0.2258 567HEX C5 2201 1.127 0.535 1.034 -0.2617 0.4721 -0.0526 567HEX C6 2202 1.219 0.466 1.134 -0.4532 0.3093 0.0133 568HEX C1 2203 3.541 1.120 2.788 0.6651 0.8568 -0.5382 568HEX C2 2204 3.547 1.107 2.636 -0.1278 -0.1518 -0.4951 568HEX C3 2205 3.692 1.098 2.588 0.0542 -0.0921 0.0446 568HEX C4 2206 3.772 0.980 2.643 0.4320 -0.1986 -0.7302 568HEX C5 2207 3.921 1.008 2.622 0.3839 0.5314 -0.1203 568HEX C6 2208 3.993 0.880 2.664 -0.4404 0.0208 -0.2350 569HEX C1 2209 0.348 1.766 0.139 0.3961 0.5566 -0.1932 569HEX C2 2210 0.233 1.867 0.140 -0.2403 -0.1617 0.2739 569HEX C3 2211 0.103 1.787 0.140 0.0128 -0.5803 -0.1198 569HEX C4 2212 0.061 1.772 0.286 0.0562 -0.7180 -0.1214 569HEX C5 2213 6.021 1.642 0.323 0.2468 -0.6614 0.4493 569HEX C6 2214 6.014 1.616 0.474 0.4513 0.0940 0.5939 570HEX C1 2215 5.724 1.807 2.540 0.0593 -0.3245 0.4365 570HEX C2 2216 5.753 1.781 2.392 0.1160 0.3625 0.3223 570HEX C3 2217 5.821 1.644 2.380 0.0083 0.2847 0.5836 570HEX C4 2218 5.969 1.636 2.416 0.1807 0.3047 -0.1067 570HEX C5 2219 0.012 1.706 2.301 0.2535 -0.1174 -0.3225 570HEX C6 2220 0.163 1.707 2.326 0.1815 -0.7159 0.1725 571HEX C1 2221 1.287 2.163 0.205 0.1964 0.0922 -0.5435 571HEX C2 2222 1.174 2.074 0.152 0.3202 -0.5352 0.2238 571HEX C3 2223 1.161 2.070 3.015 0.4627 0.6871 0.1698 571HEX C4 2224 1.283 2.001 2.953 0.1795 0.2382 0.1089 571HEX C5 2225 1.264 1.947 2.811 -0.2473 -0.1471 0.3110 571HEX C6 2226 1.259 2.059 2.707 0.5439 -0.1723 0.2439 572HEX C1 2227 4.317 2.618 1.580 0.1779 0.1799 0.3938 572HEX C2 2228 4.379 2.481 1.548 0.4312 0.3893 -0.0183 572HEX C3 2229 4.508 2.465 1.629 0.0857 -0.2068 0.4168 572HEX C4 2230 4.614 2.567 1.589 0.0822 -0.4254 -0.1588 572HEX C5 2231 4.726 2.538 1.689 -0.3168 -0.6791 0.2166 572HEX C6 2232 4.837 2.457 1.621 -0.0413 -0.1423 0.0231 573HEX C1 2233 5.699 1.847 1.022 -0.2929 0.1411 0.0400 573HEX C2 2234 5.739 1.700 1.005 -0.3202 0.0922 0.4053 573HEX C3 2235 5.887 1.669 0.985 -0.4089 -0.1272 0.0845 573HEX C4 2236 5.924 1.525 0.948 0.6172 0.2219 -0.2942 573HEX C5 2237 5.865 1.470 0.818 -0.3560 -0.0938 0.2692 573HEX C6 2238 5.887 1.323 0.780 -0.2410 0.0045 -0.0497 574HEX C1 2239 3.495 0.374 1.331 0.0198 0.5017 -0.1710 574HEX C2 2240 3.488 0.356 1.179 -0.4921 0.5538 -0.1579 574HEX C3 2241 3.602 0.438 1.118 0.1808 -0.3144 -0.0855 574HEX C4 2242 3.607 0.429 0.965 0.0294 0.0288 -0.1105 574HEX C5 2243 3.708 0.536 0.924 0.4478 -0.0949 0.5704 574HEX C6 2244 3.676 0.575 0.779 0.0099 -0.4752 0.5615 575HEX C1 2245 5.690 0.868 1.065 -0.1930 0.1783 -0.1738 575HEX C2 2246 5.796 0.923 0.969 -0.0917 0.2294 -0.0317 575HEX C3 2247 5.928 0.945 1.044 -0.4708 -0.0122 0.7119 575HEX C4 2248 6.008 0.815 1.044 -0.1529 0.1811 -0.0893 575HEX C5 2249 0.120 0.834 1.095 -0.1893 0.2819 -0.0258 575HEX C6 2250 0.185 0.695 1.095 -0.4653 0.1469 0.7077 576HEX C1 2251 5.387 2.982 2.666 0.1901 -0.1009 0.5839 576HEX C2 2252 5.248 2.921 2.657 0.1643 -0.0056 0.3252 576HEX C3 2253 5.193 2.892 2.797 -0.2984 0.4621 0.2421 576HEX C4 2254 5.057 2.822 2.794 -0.1096 0.1048 -0.1665 576HEX C5 2255 4.994 2.801 2.932 0.3832 -0.2078 0.0119 576HEX C6 2256 4.886 2.693 2.922 0.3489 -0.1621 -0.1054 577HEX C1 2257 3.380 2.436 1.153 -0.6376 0.0825 -0.1929 577HEX C2 2258 3.276 2.502 1.243 -0.0487 -0.0798 0.6137 577HEX C3 2259 3.327 2.640 1.287 0.4254 -0.0335 -0.0679 577HEX C4 2260 3.294 2.748 1.184 -0.2090 0.0599 0.2282 577HEX C5 2261 3.340 2.878 1.249 0.0589 -0.0778 0.3144 577HEX C6 2262 3.286 3.003 1.180 0.2740 -0.0523 0.1912 578HEX C1 2263 0.569 0.238 0.023 -0.0772 -0.0075 -0.9129 578HEX C2 2264 0.684 0.327 2.990 0.2700 -0.3130 -0.6583 578HEX C3 2265 0.814 0.249 2.970 0.4766 -0.1462 0.0233 578HEX C4 2266 0.926 0.342 2.924 0.1382 0.4249 0.3381 578HEX C5 2267 1.059 0.269 2.905 0.1013 0.4022 0.1583 578HEX C6 2268 1.152 0.353 2.817 -0.4975 0.4727 -0.4107 579HEX C1 2269 0.748 1.535 2.724 0.4882 0.5725 -0.5013 579HEX C2 2270 0.806 1.653 2.803 0.6193 -0.1230 0.4523 579HEX C3 2271 0.738 1.653 2.940 -0.0565 -0.2517 0.1221 579HEX C4 2272 0.810 1.766 3.015 1.3670 -0.6440 -0.6196 579HEX C5 2273 0.779 1.761 0.149 0.7074 -0.1740 -0.7395 579HEX C6 2274 0.843 1.877 0.225 0.0354 -0.2820 0.0140 580HEX C1 2275 4.903 0.910 2.334 0.0880 -0.3234 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0.0157 0.3719 0.0590 589HEX C2 2330 0.149 1.995 1.206 -0.2168 -0.1540 0.4597 589HEX C3 2331 0.158 2.132 1.274 0.1576 -0.1722 0.4489 589HEX C4 2332 0.065 2.134 1.396 -0.2366 -0.0763 0.1509 589HEX C5 2333 0.088 2.258 1.483 -0.2341 -0.0556 0.1207 589HEX C6 2334 6.012 2.283 1.589 -0.4356 0.0462 -0.1065 590HEX C1 2335 0.850 1.234 0.518 -0.2948 -0.0966 0.5122 590HEX C2 2336 0.887 1.382 0.513 -0.1635 -0.1303 0.4728 590HEX C3 2337 1.040 1.389 0.522 -0.1280 -0.1604 -0.1175 590HEX C4 2338 1.091 1.531 0.495 0.1062 -0.2314 -0.0428 590HEX C5 2339 1.107 1.573 0.349 0.8213 -0.2814 0.0150 590HEX C6 2340 1.185 1.703 0.333 -0.2172 0.3870 0.2763 591HEX C1 2341 0.829 0.179 0.895 0.0595 0.2359 -0.0923 591HEX C2 2342 0.926 0.079 0.832 -0.2815 -0.2337 0.1218 591HEX C3 2343 0.879 0.004 0.707 -0.7731 -0.0627 0.1988 591HEX C4 2344 0.808 0.079 0.595 -0.2748 -0.1611 -0.1880 591HEX C5 2345 0.773 3.014 0.470 0.1932 -0.2119 -0.2894 591HEX C6 2346 0.686 0.081 0.375 0.5449 0.4702 -0.0264 592HEX C1 2347 4.617 0.511 1.331 0.3649 -0.2609 -0.1524 592HEX C2 2348 4.733 0.517 1.430 0.0137 0.3094 0.2299 592HEX C3 2349 4.706 0.495 1.579 -0.1644 -0.2914 0.1158 592HEX C4 2350 4.691 0.345 1.605 0.9399 -0.4398 -0.0479 592HEX C5 2351 4.621 0.306 1.735 -0.1480 -0.3829 -0.6001 592HEX C6 2352 4.608 0.157 1.769 -0.2012 -0.2666 -0.1023 593HEX C1 2353 0.401 2.628 0.694 0.2525 -0.1774 0.2938 593HEX C2 2354 0.440 2.482 0.716 0.0429 -0.3169 -0.2410 593HEX C3 2355 0.585 2.444 0.684 0.1015 -0.1158 -0.2143 593HEX C4 2356 0.687 2.538 0.749 0.2775 -0.2268 -0.3304 593HEX C5 2357 0.731 2.492 0.888 -0.2526 -0.2532 -0.1681 593HEX C6 2358 0.797 2.609 0.961 0.4336 -0.6473 -0.1487 594HEX C1 2359 3.681 2.415 2.264 0.0319 0.2100 0.0542 594HEX C2 2360 3.691 2.318 2.382 -0.3754 0.1961 0.0775 594HEX C3 2361 3.780 2.370 2.495 -0.3435 0.1483 0.0742 594HEX C4 2362 3.778 2.274 2.614 -0.1348 0.2637 0.1717 594HEX C5 2363 3.876 2.296 2.729 0.1862 0.3699 -0.1200 594HEX C6 2364 4.021 2.296 2.681 0.1588 0.1742 -0.2005 595HEX C1 2365 4.105 2.623 2.287 -0.2282 0.1959 -0.1487 595HEX C2 2366 4.054 2.672 2.423 -0.5495 -0.9125 0.1433 595HEX C3 2367 3.937 2.770 2.415 0.2622 0.0383 -0.3954 595HEX C4 2368 3.896 2.850 2.539 0.1472 -0.4988 -0.0805 595HEX C5 2369 3.756 2.910 2.518 0.2320 -0.3615 -0.2644 595HEX C6 2370 3.755 0.028 2.443 -0.5691 -0.1972 0.0303 596HEX C1 2371 0.318 0.402 1.212 0.0504 -0.0485 -0.4365 596HEX C2 2372 0.397 0.333 1.101 0.4082 0.6474 -0.6237 596HEX C3 2373 0.333 0.205 1.047 -0.1829 0.4618 0.4908 596HEX C4 2374 0.431 0.128 0.958 -0.5013 0.3315 0.2500 596HEX C5 2375 0.378 3.004 0.922 0.3822 -0.0489 0.3962 596HEX C6 2376 0.482 2.954 0.822 -0.2996 -0.5826 -0.0534 597HEX C1 2377 0.323 0.735 0.710 0.1599 0.0950 -0.4665 597HEX C2 2378 0.262 0.596 0.689 0.3663 -0.1411 0.4294 597HEX C3 2379 0.348 0.480 0.738 0.1047 -0.4519 0.1553 597HEX C4 2380 0.478 0.452 0.662 0.1309 -0.1867 0.1028 597HEX C5 2381 0.447 0.397 0.523 0.1706 -0.4938 0.2151 597HEX C6 2382 0.391 0.254 0.523 0.1680 -0.4929 0.4776 598HEX C1 2383 5.058 1.305 0.374 0.1433 0.0151 -0.4268 598HEX C2 2384 5.185 1.246 0.436 -0.0116 -0.0940 -0.2116 598HEX C3 2385 5.190 1.094 0.428 -0.3159 -0.0982 -0.3214 598HEX C4 2386 5.218 1.051 0.283 -0.6546 0.0968 -0.4461 598HEX C5 2387 5.237 0.899 0.283 -0.2191 0.1491 0.0208 598HEX C6 2388 5.273 0.855 0.141 0.5091 0.3752 0.1272 599HEX C1 2389 5.036 1.745 1.621 0.1824 0.1464 0.6535 599HEX C2 2390 5.012 1.896 1.615 -0.1116 0.0710 -0.1702 599HEX C3 2391 4.960 1.950 1.482 0.0335 0.2633 -0.1487 599HEX C4 2392 4.838 1.877 1.425 -0.0389 0.3653 -0.1242 599HEX C5 2393 4.772 1.949 1.308 -0.4282 0.1613 -0.0308 599HEX C6 2394 4.843 1.993 1.181 0.1125 -0.8900 -0.0945 600HEX C1 2395 0.555 0.739 1.118 -0.1747 0.0373 0.0855 600HEX C2 2396 0.661 0.635 1.081 0.7056 0.6710 0.7568 600HEX C3 2397 0.692 0.642 0.931 0.5859 0.3923 0.7174 600HEX C4 2398 0.724 0.787 0.894 0.1927 0.2717 -0.1093 600HEX C5 2399 0.766 0.797 0.747 0.3087 -0.4342 -0.1259 600HEX C6 2400 0.788 0.943 0.706 0.1066 -0.2818 0.3055 6.03066 3.01533 3.01533 regressiontests-2026.2/complex/nbnxn_pme_order6/grompp.mdp000066400000000000000000000246411510733302300237760ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: mark (1302) ; On host: amd2 ; At date: Wed Dec 19 13:43:21 2012 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0 dt = 0.002 nsteps = 20 ; For exact run continuation or redoing part of a run init_step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = linear ; number of steps for center of mass motion removal nstcomm = 20 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld-seed = 1993 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 10 emstep = 0.01 ; Max number of iterations in relax-shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 1000 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 20 nstvout = 20 nstfout = 20 ; Output frequency for energies to log file and energy file nstlog = 20 nstcalcenergy = 20 nstenergy = 20 ; Output frequency and precision for .xtc file nstxtcout = 0 xtc-precision = 1000 ; This selects the subset of atoms for the .xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; Selection of energy groups energygrps = ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) cutoff-scheme = verlet ; nblist update frequency nstlist = 10 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-drift = 0.005 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 0.9 ; long-range cut-off for switched potentials rlistlong = -1 nstcalclr = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = PME coulomb-modifier = Potential-shift-Verlet rcoulomb-switch = 0 rcoulomb = 0.9 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon-rf = 0 ; Method for doing Van der Waals vdw-type = cut-off vdw-modifier = Potential-shift-Verlet ; cut-off lengths rvdw-switch = 0 rvdw = 0.9 ; Apply long range dispersion corrections for Energy and Pressure DispCorr = EnerPres ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Seperate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 56 fourier_ny = 28 fourier_nz = 28 ; EWALD/PME/PPPM parameters pme_order = 6 ewald_rtol = 1e-05 ewald-geometry = 3d epsilon_surface = 0 optimize_fft = no ; IMPLICIT SOLVENT ALGORITHM implicit-solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb-algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 1 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 1 ; Dielectric coefficient of the implicit solvent gb-epsilon-solvent = 80 ; Salt concentration in M for Generalized Born models gb-saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa-surface-tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling Tcoupl = v-rescale nsttcouple = 10 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc-grps = System ; Time constant (ps) and reference temperature (K) tau_t = 0.5 ref_t = 298 ; pressure coupling pcoupl = No Pcoupltype = isotropic nstpcouple = -1 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 2.0 compressibility = 4.5e-5 ref_p = 1.0 ; Scaling of reference coordinates, No, All or COM refcoord-scaling = No ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = ; Number of time points to use for specifying annealing in each group annealing-npoints = ; List of times at the annealing points for each group annealing-time = ; Temp. at each annealing point, for each group. annealing-temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen-vel = no gen-temp = 300 gen-seed = 173529 ; OPTIONS FOR BONDS constraints = all-bonds ; Type of constraint algorithm constraint-algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = no ; Relative tolerance of shake shake-tol = 1e-04 ; Highest order in the expansion of the constraint coupling matrix lincs-order = 4 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 1 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp-excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype = wall-density = wall-ewald-zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant-force pull = no ; ENFORCED ROTATION ; Enforced rotation: No or Yes rotation = no ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Conservative ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre-fc = 1000 disre-tau = 0 ; Output frequency for pair distances to energy file nstdisreout = 100 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 100 ; Free energy variables free-energy = no couple-moltype = couple-lambda0 = vdw-q couple-lambda1 = vdw-q couple-intramol = no init-lambda = -1 init-lambda-state = 0 delta-lambda = 0 nstdhdl = 100 fep-lambdas = mass-lambdas = coul-lambdas = vdw-lambdas = bonded-lambdas = restraint-lambdas = temperature-lambdas = init-lambda-weights = dhdl-print-energy = no sc-alpha = 0 sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; simulated tempering variables simulated-tempering = no simulated-tempering-scaling = geometric sim-temp-low = 300 sim-temp-high = 300 ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = E-xt = E-y = E-yt = E-z = E-zt = ; AdResS parameters adress = no ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 regressiontests-2026.2/complex/nbnxn_pme_order6/reference_d.edr000066400000000000000000000031501510733302300247150ustar00rootroot00000000000000&%G96AnglekJ/mol Proper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPres. DCbarPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-System_ R?`bM%@H*J@F\<zA`w398KV}@poJny=iQ@XTe>/8>/8@rz oBHN@^qQryg!Կf =yg'@QJeF* f DbeF*\@'0e@nm6>@C2S,.@nm=Fw(ht@X΀c@C2S,>9@X΀[@qT@YE@rz ?_ R?zG{?`bM%@@"2Z{T%f<`1q&@lRy@qK$@$ X7oKu=KY@rto5'(@GwPt[`ntt[f@XX>@xunsD@xuP@{tx «@hۻ/=@ek6']@hۻ0z@sA {y2@ek6&{y2X@1GC%)@eIi@rt?regressiontests-2026.2/complex/nbnxn_pme_order6/reference_d.log000066400000000000000000000624631510733302300247400ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2022-beta1-dev-20211123-c831d37c81 (double precision) (-: GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Oliver Fleetwood Gaurav Garg Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2022-beta1-dev-20211123-c831d37c81 (double precision) Executable: /home/mabraham/git/review/build-cmake-gcc-double-reference/install/bin/gmx_d Data prefix: /home/mabraham/git/review/build-cmake-gcc-double-reference/install Working dir: /home/mabraham/git/regressiontests/complex/nbnxn_pme_order6 Process ID: 237164 Command line: gmx_d mdrun -notunepme GROMACS version: 2022-beta1-dev-20211123-c831d37c81 GIT SHA1 hash: c831d37c8148f0af60cbc03ed7e35b7f5a20a9ae Precision: double Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: hwloc-2.1.0 Tracing support: disabled C compiler: /usr/bin/gcc-7 GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/g++-7 GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-10750H CPU @ 2.60GHz Family: 6 Model: 165 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Full, with devices Sockets, cores, and logical processors: Socket 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] Numa nodes: Node 0 (16515796992 bytes mem): 0 6 1 7 2 8 3 9 4 10 5 11 Latency: 0 0 1.00 Caches: L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L2: 262144 bytes, linesize 64 bytes, assoc. 4, shared 2 ways L3: 12582912 bytes, linesize 64 bytes, assoc. 16, shared 12 ways PCI devices: 0000:01:00.0 Id: 10de:1f95 Class: 0x0302 Numa: 0 0000:00:02.0 Id: 8086:9bc4 Class: 0x0300 Numa: 0 0000:00:14.3 Id: 8086:06f0 Class: 0x0280 Numa: 0 0000:6d:00.0 Id: 1344:5405 Class: 0x0108 Numa: 0 Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 20 bd-fric = 0 ld-seed = 1993 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 20 nstcalcenergy = 20 nstenergy = 20 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.9 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.9 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 0.9 DispCorr = EnerPres table-extension = 1 fourierspacing = 0 fourier-nx = 56 fourier-ny = 28 fourier-nz = 28 pme-order = 6 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 2 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 4997 ref-t: 298 tau-t: 0.5 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 100, rlist from 0.9 to 0.999 When checking whether update groups are usable: At least one moleculetype does not conform to the requirements for using update groups Initializing Domain Decomposition on 1 ranks Dynamic load balancing: auto Minimum cell size due to atom displacement: 0.657 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.406 nm, LJ-14, atoms 1382 1385 multi-body bonded interactions: 0.406 nm, Proper Dih., atoms 1382 1385 Minimum cell size due to bonded interactions: 0.447 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.765 nm Estimated maximum distance required for P-LINCS: 0.765 nm This distance will limit the DD cell size, you can override this with -rcon Using 0 separate PME ranks because: there are too few total ranks for efficient splitting Optimizing the DD grid for 1 cells with a minimum initial size of 0.765 nm The maximum allowed number of cells is: X 7 Y 3 Z 3 Domain decomposition grid 1 x 1 x 1, separate PME ranks 0 PME domain decomposition: 1 x 1 x 1 The initial number of communication pulses is: The initial domain decomposition cell size is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.999 nm two-body bonded interactions (-rdd) 0.999 nm multi-body bonded interactions (-rdd) 0.999 nm atoms separated by up to 5 constraints (-rcon) 3.015 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: The minimum size for domain decomposition cells is 0.999 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.999 nm two-body bonded interactions (-rdd) 0.999 nm multi-body bonded interactions (-rdd) 0.999 nm atoms separated by up to 5 constraints (-rcon) 0.999 nm NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.288146 nm for Ewald Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-05 Initialized non-bonded Ewald tables, spacing: 8.85e-04 size: 1018 Generated table with 3998 data points for 1-4 COUL. Tabscale = 2000 points/nm Generated table with 3998 data points for 1-4 LJ6. Tabscale = 2000 points/nm Generated table with 3998 data points for 1-4 LJ12. Tabscale = 2000 points/nm Long Range LJ corr.: 2.8773e-03 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.099 nm, rlist 0.999 nm inner list: updated every 22 steps, buffer 0.001 nm, rlist 0.901 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.219 nm, rlist 1.119 nm inner list: updated every 22 steps, buffer 0.048 nm, rlist 0.948 nm Using Geometric Lennard-Jones combination rule Removing pbc first time Linking all bonded interactions to atoms Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 1000 There are constraints between atoms in different decomposition domains, will communicate selected coordinates each lincs iteration ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 2400 Atoms Atom distribution over 1 domains: av 2400 stddev 0 min 2400 max 2400 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 296.115 K Started mdrun on rank 0 Tue Nov 23 15:06:53 2021 Step Time 0 0.00000 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.04220e+03 9.36795e+02 -4.20086e+02 0.00000e+00 -1.35148e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.15153e+04 2.62956e+02 -2.27751e+04 6.14235e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66327e+04 -1.66327e+04 2.95679e+02 -5.25950e+02 -3.65649e+01 Constr. rmsd 0.00000e+00 Step Time 20 0.04000 Writing checkpoint, step 20 at Tue Nov 23 15:06:54 2021 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03169e+03 9.27642e+02 -4.33333e+02 0.00000e+00 -1.37672e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.14346e+04 2.29760e+02 -2.27858e+04 6.18004e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66057e+04 -1.66312e+04 2.97494e+02 -5.25950e+02 -2.11530e+01 Constr. rmsd 0.00000e+00 Energy conservation over simulation part #1 of length 0.04 ns, time 0 to 0.04 ns Conserved energy drift: 1.62e-02 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03694e+03 9.32218e+02 -4.26709e+02 0.00000e+00 -1.36410e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.14749e+04 2.46358e+02 -2.27804e+04 6.16119e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66192e+04 -1.66320e+04 2.96586e+02 -5.25950e+02 -2.88589e+01 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) 2.42650e+03 -3.67761e+02 -1.22395e+02 -3.67761e+02 2.09546e+03 2.89297e+02 -1.22395e+02 2.89297e+02 1.78218e+03 Pressure (bar) -2.01330e+02 2.18647e+02 1.05285e+02 2.18647e+02 -3.55017e+01 -1.73759e+02 1.05285e+02 -1.73759e+02 1.50254e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.414912 3.734 0.5 NxN QSTab Elec. + LJ [F] 3.915520 160.536 20.1 NxN QSTab Elec. + LJ [V&F] 0.412160 24.317 3.0 NxN LJ [F] 3.786320 124.949 15.7 NxN LJ [V&F] 0.398560 17.138 2.1 NxN QSTab Elec. [F] 3.429120 116.590 14.6 NxN QSTab Elec. [V&F] 0.360960 14.799 1.9 1,4 nonbonded interactions 0.012600 1.134 0.1 Calc Weights 0.151200 5.443 0.7 Spread Q Bspline 10.886400 21.773 2.7 Gather F Bspline 10.886400 65.318 8.2 3D-FFT 28.437780 227.502 28.5 Solve PME 0.032928 2.107 0.3 Reset In Box 0.002400 0.007 0.0 CG-CoM 0.004800 0.014 0.0 Angles 0.016800 2.822 0.4 Propers 0.012600 2.885 0.4 Virial 0.004890 0.088 0.0 Stop-CM 0.007200 0.072 0.0 Calc-Ekin 0.014400 0.389 0.0 Lincs 0.023000 1.380 0.2 Lincs-Mat 0.220800 0.883 0.1 Constraint-V 0.070400 0.634 0.1 Constraint-Vir 0.004400 0.106 0.0 Settle 0.009200 3.404 0.4 ----------------------------------------------------------------------------- Total 798.027 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for LINCS: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.008 0.021 0.8 Neighbor search 1 1 1 0.021 0.056 2.2 Force 1 1 21 0.591 1.532 59.7 PME mesh 1 1 21 0.281 0.729 28.4 NB X/F buffer ops. 1 1 41 0.002 0.004 0.2 Write traj. 1 1 2 0.025 0.066 2.6 Update 1 1 21 0.004 0.012 0.5 Constraints 1 1 23 0.056 0.144 5.6 Rest 0.001 0.003 0.1 ----------------------------------------------------------------------------- Total 0.990 2.567 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 21 0.040 0.102 4.0 PME gather 1 1 21 0.036 0.093 3.6 PME 3D-FFT 1 1 42 0.150 0.390 15.2 PME solve Elec 1 1 21 0.055 0.143 5.6 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.990 0.990 99.9 (ns/day) (hour/ns) Performance: 3.664 6.550 Finished mdrun on rank 0 Tue Nov 23 15:06:54 2021 regressiontests-2026.2/complex/nbnxn_pme_order6/reference_d.tpr000066400000000000000000003544701510733302300247660ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release `س@eU.s@eU.s@eU.sIOOMOAOEOWNNTNLNRNZNECCH0CH1CH2CH3CH4CH2rCR1HCHDUMSCU1+CU2+FEZN2+MG2+CA2+PARFCLBRCMetOMetNA+CL-CChlCLChlHChlSDmsoCDmsoODmsoCCl4CLCl4FTFECTFECHTFEOTFECUreaOUreaNUreaSIMNH3MWSOLHW1HW2HexaneHEXC1C2C3C4C5C6 water+hexaneSystemWater non-WaterOtherrestC%%%%%%%%%%%%%%%%@ !!>@(??ep#w>v<?t">ay?r>-ӂ?t">ay?f">9+?Z^9}>]?r>-ӂ?Z^9}>]?~3 ?Ȕj ??<@<@@zG@zG?wMP>n !.?wMP>n !.?sYFޯ>㚸?sYFޯ>㚸?Õ$/?Õ$/8@/[W> @/[W> ? ěT? ? ěT? ? ěT? ? ěT? 9:8   ;@.R@.R@, @, @, @, @, @, @, @, @.R@.R=>?@AB<    `DE8FG<H?lC?9XbM?bM?XbM?o?O;dZ?tj? 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ҬU9(?\9ǑY@Zirx^@`8 @f'*`@s"ۄ@@~ަ%f% X~*6HQ.0@m}R@S$h@hvbgrY"ptVzoFّC@18@m{M"Y]@cqozoVJ{ 'e`8@fYb*@~I͐Yg S@'A/Tq^Pɮ!gX@Hq` ]=J>`8iA?@@5f|~y@K{aR!"#-@k`bG|Q@D=VXtgU?@hcG@6 @ӹY@M3 6@Pe&u[@@@O{ @oVf⠢@e3 _t\0yi Zb?7@x<@tZ=d+cs:8^@b`4l~@JJ,Cݣ@6=Z.w@a: ޕ@V9t/ x@b9 Z@J] 2@H?pu+@Fp⭫caTg\@rkGHij @cn:@2}Y\.QwFoQ\n Cؠ@Kؖ&p@c rš@dxJ*@Zr@`¯#t@XqPZ*]Mas<@v9Y($^@kRwn@j1 g{dK;dNu$^˕)@j|_X l@eCh@T܎xS`mRcڰW"A sL@WGA@``cjo.@Jb,tGUH@vP1-@rWrk}@͸}X4hJ'ǹfV~-ٱrwRhd?;@\kL@AHvt@UÁ::s9.C3EN@m~f8.@\¡|vAJz'QtT@G1Ȅ@~@`yX@p)9Fn@o=7I@mbyF,ED<@IŞ@YzKm6nae/@WgsU#F(TM@sɤ5`kg`@G_x:c@bK@k)y;@t׭KJYTK@5n PK3vI@H]o+/(p<.Y{ $A WGLH:@!IT秺@VrF@P@Aa/ybxVhOie ]@Y@u'A9o^FRvlxW@n=P99d@OZ@?|aK`@fRs|@xb4@jIN5@U]_@yC<|pd$_kjJ :crv@Dz'B<!6;Rb@Xo@K\? m%C~4JVA#@a`7G!] @0 B٢@j@B5lZe;k0d@h>)v=JqBS{@<T @WUGeXJ~@_v5 ;b }@h#*L֘9J%^:Bܥ\n"Ol@*ak@by(dW8%T@q0q@vC:@G3q[/r<regressiontests-2026.2/complex/nbnxn_pme_order6/reference_d.warn000066400000000000000000000015201510733302300251110ustar00rootroot00000000000000WARNING 1 [file topol.top, line 51]: The GROMOS force fields have been parametrized with a physically incorrect multiple-time-stepping scheme for a twin-range cut-off. When used with a single-range cut-off (or a correct Trotter multiple-time-stepping scheme), physical properties, such as the density, might differ from the intended values. Since there are researchers actively working on validating GROMOS with modern integrators we have not yet removed the GROMOS force fields, but you should be aware of these issues and check if molecules in your system are affected before proceeding. Further information is available at https://gitlab.com/gromacs/gromacs/-/issues/2884, and a longer explanation of our decision to remove physically incorrect algorithms can be found at https://doi.org/10.26434/chemrxiv.11474583.v1 . regressiontests-2026.2/complex/nbnxn_pme_order6/reference_s.edr000066400000000000000000000024701510733302300247400ustar00rootroot00000000000000&%G96AnglekJ/mol Proper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPres. DCbarPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-SystemЕR?`bM%PDFRDj2 ĨbG(ƨCyrƱEƁƁC|E6cѿnfE$0,ڿ2,DCutB6Cuxü?QBǿBBJChD 2C?ЕR?zG{?`bM%PD%DgBتĬLG(ƧuCeƲE BƁƁC%|oE(sFäträbDɀD;tmD; DmC@ C+}C@CߌC+zߍA"C,C%?regressiontests-2026.2/complex/nbnxn_pme_order6/reference_s.log000066400000000000000000000612021510733302300247450ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2022-beta1-dev-20211123-c831d37c81 (-: GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Oliver Fleetwood Gaurav Garg Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2022-beta1-dev-20211123-c831d37c81 Executable: /home/mabraham/git/review/build-cmake-gcc-reference/install/bin/gmx Data prefix: /home/mabraham/git/review/build-cmake-gcc-reference/install Working dir: /home/mabraham/git/regressiontests/complex/nbnxn_pme_order6 Process ID: 249151 Command line: gmx mdrun -notunepme GROMACS version: 2022-beta1-dev-20211123-c831d37c81 GIT SHA1 hash: c831d37c8148f0af60cbc03ed7e35b7f5a20a9ae Precision: mixed Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/gcc-7 GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/g++-7 GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-10750H CPU @ 2.60GHz Family: 6 Model: 165 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Sockets, cores, and logical processors: Socket 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 20 bd-fric = 0 ld-seed = 1993 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 20 nstcalcenergy = 20 nstenergy = 20 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.9 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.9 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 0.9 DispCorr = EnerPres table-extension = 1 fourierspacing = 0 fourier-nx = 56 fourier-ny = 28 fourier-nz = 28 pme-order = 6 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 2 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 4997 ref-t: 298 tau-t: 0.5 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 100, rlist from 0.9 to 0.999 When checking whether update groups are usable: At least one moleculetype does not conform to the requirements for using update groups Initializing Domain Decomposition on 1 ranks Dynamic load balancing: auto Minimum cell size due to atom displacement: 0.657 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.406 nm, LJ-14, atoms 1382 1385 multi-body bonded interactions: 0.406 nm, Proper Dih., atoms 1382 1385 Minimum cell size due to bonded interactions: 0.447 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.765 nm Estimated maximum distance required for P-LINCS: 0.765 nm This distance will limit the DD cell size, you can override this with -rcon Using 0 separate PME ranks because: there are too few total ranks for efficient splitting Optimizing the DD grid for 1 cells with a minimum initial size of 0.765 nm The maximum allowed number of cells is: X 7 Y 3 Z 3 Domain decomposition grid 1 x 1 x 1, separate PME ranks 0 PME domain decomposition: 1 x 1 x 1 The initial number of communication pulses is: The initial domain decomposition cell size is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.999 nm two-body bonded interactions (-rdd) 0.999 nm multi-body bonded interactions (-rdd) 0.999 nm atoms separated by up to 5 constraints (-rcon) 3.015 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: The minimum size for domain decomposition cells is 0.999 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.999 nm two-body bonded interactions (-rdd) 0.999 nm multi-body bonded interactions (-rdd) 0.999 nm atoms separated by up to 5 constraints (-rcon) 0.999 nm NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.288146 nm for Ewald Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-05 Initialized non-bonded Ewald tables, spacing: 8.85e-04 size: 1018 Generated table with 999 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 999 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 999 data points for 1-4 LJ12. Tabscale = 500 points/nm Long Range LJ corr.: 2.8773e-03 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.099 nm, rlist 0.999 nm inner list: updated every 22 steps, buffer 0.001 nm, rlist 0.901 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.219 nm, rlist 1.119 nm inner list: updated every 22 steps, buffer 0.048 nm, rlist 0.948 nm Using Geometric Lennard-Jones combination rule Removing pbc first time Linking all bonded interactions to atoms Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 1000 There are constraints between atoms in different decomposition domains, will communicate selected coordinates each lincs iteration ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 2400 Atoms Atom distribution over 1 domains: av 2400 stddev 0 min 2400 max 2400 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 296.116 K Started mdrun on rank 0 Tue Nov 23 15:50:06 2021 Step Time 0 0.00000 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.04220e+03 9.36795e+02 -4.20086e+02 0.00000e+00 -1.35148e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.15154e+04 2.62949e+02 -2.27753e+04 6.14235e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66329e+04 -1.66329e+04 2.95679e+02 -5.25950e+02 -3.66397e+01 Constr. rmsd 0.00000e+00 Step Time 20 0.04000 Writing checkpoint, step 20 at Tue Nov 23 15:50:07 2021 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03169e+03 9.27645e+02 -4.33335e+02 0.00000e+00 -1.37673e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.14348e+04 2.29757e+02 -2.27859e+04 6.18003e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66059e+04 -1.66314e+04 2.97493e+02 -5.25950e+02 -2.11286e+01 Constr. rmsd 0.00000e+00 Energy conservation over simulation part #1 of length 0.04 ns, time 0 to 0.04 ns Conserved energy drift: 1.62e-02 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03694e+03 9.32220e+02 -4.26711e+02 0.00000e+00 -1.36410e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.14751e+04 2.46353e+02 -2.27806e+04 6.16119e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66194e+04 -1.66322e+04 2.96586e+02 -5.25950e+02 -2.88842e+01 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) 2.42652e+03 -3.67929e+02 -1.22689e+02 -3.67935e+02 2.09569e+03 2.89056e+02 -1.22735e+02 2.89024e+02 1.78206e+03 Pressure (bar) -2.01344e+02 2.18749e+02 1.05463e+02 2.18753e+02 -3.56386e+01 -1.73613e+02 1.05490e+02 -1.73594e+02 1.50330e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.414912 3.734 0.5 NxN QSTab Elec. + LJ [F] 3.915520 160.536 20.1 NxN QSTab Elec. + LJ [V&F] 0.412160 24.317 3.0 NxN LJ [F] 3.786320 124.949 15.7 NxN LJ [V&F] 0.398560 17.138 2.1 NxN QSTab Elec. [F] 3.429120 116.590 14.6 NxN QSTab Elec. [V&F] 0.360960 14.799 1.9 1,4 nonbonded interactions 0.012600 1.134 0.1 Calc Weights 0.151200 5.443 0.7 Spread Q Bspline 10.886400 21.773 2.7 Gather F Bspline 10.886400 65.318 8.2 3D-FFT 28.437780 227.502 28.5 Solve PME 0.032928 2.107 0.3 Reset In Box 0.002400 0.007 0.0 CG-CoM 0.004800 0.014 0.0 Angles 0.016800 2.822 0.4 Propers 0.012600 2.885 0.4 Virial 0.004890 0.088 0.0 Stop-CM 0.007200 0.072 0.0 Calc-Ekin 0.014400 0.389 0.0 Lincs 0.023000 1.380 0.2 Lincs-Mat 0.220800 0.883 0.1 Constraint-V 0.070400 0.634 0.1 Constraint-Vir 0.004400 0.106 0.0 Settle 0.009200 3.404 0.4 ----------------------------------------------------------------------------- Total 798.027 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for LINCS: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.008 0.021 0.8 Neighbor search 1 1 1 0.023 0.058 2.3 Force 1 1 21 0.586 1.519 60.3 PME mesh 1 1 21 0.280 0.726 28.8 NB X/F buffer ops. 1 1 41 0.002 0.004 0.2 Write traj. 1 1 2 0.014 0.036 1.4 Update 1 1 21 0.004 0.012 0.5 Constraints 1 1 23 0.053 0.138 5.5 Rest 0.001 0.003 0.1 ----------------------------------------------------------------------------- Total 0.971 2.517 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 21 0.039 0.102 4.1 PME gather 1 1 21 0.035 0.091 3.6 PME 3D-FFT 1 1 42 0.149 0.387 15.4 PME solve Elec 1 1 21 0.056 0.145 5.8 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.971 0.971 100.0 (ns/day) (hour/ns) Performance: 3.736 6.423 Finished mdrun on rank 0 Tue Nov 23 15:50:07 2021 regressiontests-2026.2/complex/nbnxn_pme_order6/reference_s.tpr000066400000000000000000001723341510733302300250020ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release `[@+@@+@@+IOOMOAOEOWNNTNLNRNZNECCH0CH1CH2CH3CH4CH2rCR1HCHDUMSCU1+CU2+FEZN2+MG2+CA2+PARFCLBRCMetOMetNA+CL-CChlCLChlHChlSDmsoCDmsoODmsoCCl4CLCl4FTFECTFECHTFEOTFECUreaOUreaNUreaSIMNH3MWSOLHW1HW2HexaneHEXC1C2C3C4C5C6 water+hexaneSystemWater non-WaterOtherrestC%%%%%%%%%%%%%%%%@ !!>@(?;+60;_A7 ;7m;_A7 <67߆`< [7]1;7m< [7]1;8vE=>'8|D|D@p@p;n6pi;n6pi;76;76>>8AXPAXP?%>P?%>P?%>P?%>P9:8   ;Ap\Ap\A`nA`nA`nA`nA`nA`nA`nA`nAp\Ap\=>?@AB<    `DE8FG<H?;??@??V?J~? ?bN?'+@"?/?`A@!??NV@$z?#?U?}@ G?r=mh@l?I=}@?|=F@\?$?h9@;?V?c@?V?y#@.{?>`@( ?&>I@2=q?>Ǯ@?@?H?@;@#?Ǯ@ȴ?(?+@7\)??l@;??"@6@@x?@@E?~@$@?t?u?pbN@-?䛦?lD@'w??}?\j@1hs?ȓu>J@-/?E>@'?Z> Ĝ@,@?\)@'K@ƨ?(@%@-?1@"\@ x?ȴ@4I@ j?A@8@dZ?@5T?ff?̬??dZ?`??ƨ??P???P`?ա??L??{dZ?A%?F?-?=q? =? ?ۥ?K?R?V?h>tj?Ƈ+?>{m?|?O>?/@+S>@^@,?7@j@,>Q@%?K@49X??@:~??7@1#?@^>X@@r?@G@ b>K@@ p>?{@1'>9?\@;>ix?V???-?n? =??S?\?@{?C>@?l> @1?P>5??@)??=q@-?`?@,?w@ ??@#?M?|@$9X??~@>?@%>?o@Q>;??@-O?5??@+ ?y?I@3S?ƨ?@)>?%@$D>?x@,I>ؓu@&?;m@r@hs?>v@ J@?Rn@o?ff?*=q@`??"@?S?/@@j@'w@@X@(b@t@  @'\)@l?`B@m@1X?@I@7+?H@+@.{@o??K@?\?NV@Z?n?7P?˅?o>m?°!?>%??5?>ff@$@-?j@$I@.?+@n@2-??V?@C??"@X?#?%@l@ /?bN@D@ G?x@=q@33?!@!?Ĝ@ G@^?@ ?}@hs?/@C@%?r?!? ????\)??b@ƨ?V? ?p??S@M?`???~v?`?1'?n{?#S?~?tj?@-p??ԛ@0Ĝ?b?ʟ@0>H?@ ??}?R@D?\?O@ ?=q? ?D@<(@? =@>E@ j?V@5@1'@V@M?@{@p?%@ x@?p?x@^5?33?z@ b?E?@?+@@@"@@@ @ @^@"-@ ? ?V@?9X?ٙ@j? ^?ff?%?E@?У?/@O??F@@ %?S?X@+?X?R@ z?dZ??j@t>7?t@->? =@y>j@ @/?|@P@\)?&@;d@?ɺ^?z@9>&y?9X@: J=%?S@3F>F@?? 7L@bN?(>|@?n??v?<(??x?Rn?$?=q?)7L?°!@ @j?ix@!@?yX@@?w =@hs="@#"@=+@!7@n>Kƨ@%?@+@A?@#@9X?@#@/@?o?B\?V?cS?W?Q?kƨ?0 @?333=m@^5?D=D@l?2>2-? =Ƨ?M?I> I?C?> J?mO??;">?p?;m? h?\)?#o>ؓu?^5??I?bN?1'? ?1'??y?@>5?@!?9@:M@ @^5@>@?^5@"n?;?@?陚?n@???1@y??ȓu@??@"?5??`B>b?j?>F?š?ա>cS@ @;?@@@A?33@n@>?(?^?-@??-V@?;d?D@?m>ƨ@?j>P`@?ǍP>ƨ@`?$@)@:?(@%-@:H?V@' =@5T@(@97@&ff@@3F@#ƨ@+@=@" J? ?䛦???x?܋D?7L?K?#?=? 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D,ZnBOěHÊ\CDnxC1BH^Bšy@r2܆'GBLABx5]?C5GC~C,%ϫ7B_"GCB=~&<Cc,`8CÂm>BA;`eXO`BBXkW &Q %¦*@BC B1FC#QqxZCVBEuB.BBCp#ÌД*EºIC_BנCNTçNBB A%p6Aߐ „'{B%ӴAA#E̊B$tAY AYCiD‰%{ù PB(BvBeBMCa u&áCCbCwÃCÐ@PC ÕeTUFnCLFBn`[CƮC#w+C@<BtwCwC'[C\A <;ɷO^TBCPB2Z^/ALTÉDCCDCt(cnAC* -6xCCC`lÚp8s CPaCNDƏCޜRQݝBcCAUCB)@Jæ‡,8Ahªb(;A5mL@SbVӝC\TC2\BH.]5\OC2^0B2, f+)CH5 CAAI(ƴ.GfBtAMt')BZ?CB¨"搵[Hà`CcgC.=CKg CBctÍrCkBn‹\r`‘B%A&BA\K&BЉ8a@,CCL6fÊA>L1BP>5 4RAJi@gB)BAolֻ—Â,\-%CH@@C9‰$CBoAefgBPÌLn*C>BNC`A2Ci0CDJPTlCV&C#uŹAQCzIkC>[Ʃì`8Ce{Cn^DC0ÀޝGC +(B\C .CSo3tT Bk C3!lB OA3{Ce*†C=´C-.ÝMCAûjCtBΗMh>sAt"{B@"0†uߌ®>CzC`©D/Íw=¥Åh&VomªBöĉfC.تCD(RV¨?(B;CVœMvC:þB8>4} dTAvLC }=]ô}-¾BfcCvGB2B9!\B B_yCdN]CdD]CkBIòȃtBB9#CDCHmuD A⛚C~"0B1g:BM6BCmg,ubB9][CC[@B8v7ѡC C^CʩMAeY8BE0V^unL bMÆÆC?XDp\ÚBwX\/^BR9BOrCX9Bov*dB.!WκBiB97ĈÜiDY5CB]AÄdtU@/`@ڿ j"‚;C2VBG"—ſ 9LBF~}cCCR0vAyAUKB>0c)BkBVDWBzNCC\:?FB,NCDi(HYzfCA ÈA?B*ƖBОCA"fwW/xMAWC{,¹C$CB8ÌrÐڃregressiontests-2026.2/complex/nbnxn_pme_order6/reference_s.warn000066400000000000000000000015201510733302300251300ustar00rootroot00000000000000WARNING 1 [file topol.top, line 51]: The GROMOS force fields have been parametrized with a physically incorrect multiple-time-stepping scheme for a twin-range cut-off. When used with a single-range cut-off (or a correct Trotter multiple-time-stepping scheme), physical properties, such as the density, might differ from the intended values. Since there are researchers actively working on validating GROMOS with modern integrators we have not yet removed the GROMOS force fields, but you should be aware of these issues and check if molecules in your system are affected before proceeding. Further information is available at https://gitlab.com/gromacs/gromacs/-/issues/2884, and a longer explanation of our decision to remove physically incorrect algorithms can be found at https://doi.org/10.26434/chemrxiv.11474583.v1 . regressiontests-2026.2/complex/nbnxn_pme_order6/topol.top000066400000000000000000000030211510733302300236360ustar00rootroot00000000000000#include "gromos53a6.ff/forcefield.itp" #include "gromos53a6.ff/spce.itp" [ moleculetype ] ; Name nrexcl Hexane 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 CH3 1 HEX C1 1 0 15.035 2 CH2 1 HEX C2 2 0 14.027 3 CH2 1 HEX C3 3 0 14.027 4 CH2 1 HEX C4 4 0 14.027 5 CH2 1 HEX C5 5 0 14.027 6 CH3 1 HEX C6 6 0 15.035 [ bonds ] ; ai aj funct c0 c1 c2 c3 1 2 2 gb_27 2 3 2 gb_27 3 4 2 gb_27 4 5 2 gb_27 5 6 2 gb_27 [ pairs ] ; ai aj funct c0 c1 c2 c3 1 4 1 2 5 1 3 6 1 [ angles ] ; ai aj ak funct c0 c1 c2 c3 1 2 3 2 ga_15 2 3 4 2 ga_15 3 4 5 2 ga_15 4 5 6 2 ga_15 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 1 2 3 4 1 gd_34 gd_34 2 3 4 5 1 gd_34 gd_34 3 4 5 6 1 gd_34 gd_34 [ system ] water+hexane [ molecules ] SOL 400 Hexane 200 regressiontests-2026.2/complex/nbnxn_rf/000077500000000000000000000000001510733302300203265ustar00rootroot00000000000000regressiontests-2026.2/complex/nbnxn_rf/README000077500000000000000000000006371510733302300212170ustar00rootroot00000000000000Non-bonded NxN reaction-field kernels Tests the non-bonded NxN reaction-field kernels (several CPU + GPU versions). On the CPU the same kernel is used for reaction-field and plain Coulomb. For the x86 SIMD kernels the combination rule matters: geometric here. For the x86 SIMD kernels there is optimization for atoms with/without LJ or charge, therefore this system has a water and united-atom hexane slab. regressiontests-2026.2/complex/nbnxn_rf/conf.gro000066400000000000000000005034221510733302300217720ustar00rootroot00000000000000water+hexane 2400 1SOL OW 1 1.749 1.889 0.752 -0.4146 -0.4187 -0.0638 1SOL HW1 2 1.834 1.852 0.791 -0.8631 -0.1315 1.2212 1SOL HW2 3 1.751 1.878 0.653 1.3378 0.0285 -0.1139 2SOL OW 4 2.546 1.788 0.876 -0.1816 -0.3502 0.3619 2SOL HW1 5 2.530 1.858 0.806 -2.5399 -0.7388 0.4347 2SOL HW2 6 2.570 1.702 0.833 0.1740 -0.1426 0.1395 3SOL OW 7 2.145 1.316 0.058 -0.2417 -0.2653 -0.0928 3SOL HW1 8 2.116 1.221 0.062 -0.6751 -0.1740 -0.8752 3SOL HW2 9 2.088 1.371 0.119 -1.5301 -0.1405 -1.3781 4SOL OW 10 2.290 1.673 0.909 0.1017 -0.1151 -0.3044 4SOL HW1 11 2.373 1.727 0.889 0.8887 -0.2307 2.2747 4SOL HW2 12 2.312 1.602 0.976 -2.0345 -0.3692 0.1995 5SOL OW 13 2.720 1.224 0.408 -0.2721 0.6764 -0.2836 5SOL HW1 14 2.627 1.259 0.399 -0.8762 -0.5563 0.8405 5SOL HW2 15 2.785 1.297 0.390 -1.4694 1.8826 0.1477 6SOL OW 16 2.025 1.466 2.323 0.0900 -0.3593 -0.2722 6SOL HW1 17 1.960 1.459 2.248 1.0020 -0.2244 -1.1012 6SOL HW2 18 2.029 1.560 2.356 0.3929 -0.2054 -0.7272 7SOL OW 19 1.720 1.931 2.865 -0.0083 -0.0473 -0.7493 7SOL HW1 20 1.794 1.933 2.931 -0.0267 -0.6440 -0.7070 7SOL HW2 21 1.687 1.837 2.853 1.4733 -0.3490 -3.2392 8SOL OW 22 2.057 2.273 1.250 0.0813 -0.0914 -0.4199 8SOL HW1 23 2.028 2.223 1.332 0.6458 -2.1787 -1.4335 8SOL HW2 24 2.096 2.361 1.277 -0.9224 -0.1612 1.4363 9SOL OW 25 1.817 0.939 2.715 0.2973 0.7970 0.8815 9SOL HW1 26 1.786 0.924 2.621 0.7388 0.2704 0.8152 9SOL HW2 27 1.791 0.861 2.772 1.4360 0.3533 0.8294 10SOL OW 28 1.567 0.198 2.706 -0.3046 -0.2573 -0.6652 10SOL HW1 29 1.549 0.250 2.622 0.8643 -0.0528 -0.8204 10SOL HW2 30 1.659 0.157 2.700 -0.2736 -0.3857 0.4436 11SOL OW 31 2.403 1.745 2.614 0.3263 0.0195 0.8663 11SOL HW1 32 2.309 1.720 2.590 -0.0698 0.8347 1.5319 11SOL HW2 33 2.464 1.719 2.540 -0.7141 1.4665 -0.5679 12SOL OW 34 2.148 1.428 2.817 -0.4371 0.4701 -0.2720 12SOL HW1 35 2.194 1.377 2.890 0.6656 -0.1300 -1.3334 12SOL HW2 36 2.053 1.444 2.842 -0.0313 0.4729 1.3730 13SOL OW 37 1.925 1.599 1.329 0.0416 0.2786 0.1166 13SOL HW1 38 1.964 1.632 1.243 0.3564 -0.5381 -0.0615 13SOL HW2 39 1.842 1.547 1.309 -0.3848 0.8449 0.3858 14SOL OW 40 1.639 1.044 0.816 0.8920 0.1736 0.1149 14SOL HW1 41 1.669 1.138 0.800 0.7853 0.0032 -1.1998 14SOL HW2 42 1.687 0.982 0.754 0.1243 -0.4936 0.1628 15SOL OW 43 1.904 1.892 1.705 0.2712 -0.6282 0.0821 15SOL HW1 44 1.805 1.876 1.716 -0.4498 2.1262 -1.4446 15SOL HW2 45 1.932 1.865 1.612 0.4341 0.6196 -0.2478 16SOL OW 46 1.356 0.239 1.551 0.3086 -0.6438 0.0839 16SOL HW1 47 1.273 0.246 1.496 0.2801 1.3512 0.3225 16SOL HW2 48 1.354 0.153 1.603 -1.2783 -0.9346 -0.4068 17SOL OW 49 2.677 0.457 2.402 -0.8119 -0.2882 -0.4194 17SOL HW1 50 2.702 0.506 2.319 -1.6274 -1.6332 -1.5101 17SOL HW2 51 2.698 0.360 2.391 -0.1550 -0.3669 1.2885 18SOL OW 52 1.432 2.816 1.302 -0.2760 -0.3364 0.5007 18SOL HW1 53 1.446 2.914 1.319 -2.1137 0.2182 -0.8721 18SOL HW2 54 1.512 2.779 1.254 -0.2519 0.8972 -0.4524 19SOL OW 55 2.402 0.487 2.448 0.1482 -0.2774 -0.1254 19SOL HW1 56 2.382 0.570 2.395 0.9683 -0.2036 -0.3485 19SOL HW2 57 2.501 0.483 2.465 0.1144 -1.2353 -0.1526 20SOL OW 58 2.210 0.277 1.235 0.0164 0.5007 -0.8061 20SOL HW1 59 2.253 0.267 1.145 -0.8260 1.3848 -1.3216 20SOL HW2 60 2.123 0.228 1.237 0.8830 -1.0852 0.1625 21SOL OW 61 1.812 1.090 1.142 -0.0695 0.7777 -0.3529 21SOL HW1 62 1.894 1.055 1.187 -1.5899 -1.7740 0.6612 21SOL HW2 63 1.776 1.020 1.079 -1.8171 1.5574 -0.2706 22SOL OW 64 2.470 1.338 0.400 -0.2538 0.5050 -0.3236 22SOL HW1 65 2.405 1.308 0.469 -0.7932 2.5832 0.1261 22SOL HW2 66 2.438 1.309 0.309 -0.6155 -0.4203 0.0901 23SOL OW 67 1.294 2.653 1.453 0.3199 -0.3179 -0.1996 23SOL HW1 68 1.330 2.713 1.382 -3.1704 0.6939 -1.3495 23SOL HW2 69 1.216 2.698 1.498 -1.4824 -3.3084 -0.0283 24SOL OW 70 2.510 1.562 1.148 0.2015 0.0374 -0.3587 24SOL HW1 71 2.562 1.643 1.121 0.3739 0.0553 0.0265 24SOL HW2 72 2.566 1.504 1.207 0.3784 -0.7896 -1.3265 25SOL OW 73 2.073 0.472 1.091 -0.2424 0.1438 -0.1781 25SOL HW1 74 2.016 0.424 1.024 -1.0081 -0.0045 0.5506 25SOL HW2 75 2.130 0.406 1.140 0.0277 0.2004 -0.4205 26SOL OW 76 1.625 2.708 1.986 -0.3856 0.1236 -0.7379 26SOL HW1 77 1.704 2.685 1.929 0.9305 0.5549 0.8366 26SOL HW2 78 1.596 2.802 1.967 0.7237 0.6359 0.0197 27SOL OW 79 1.694 2.651 0.332 0.2145 0.4334 0.5769 27SOL HW1 80 1.633 2.571 0.335 1.5118 -0.6134 0.1531 27SOL HW2 81 1.699 2.692 0.423 -0.1142 -0.2502 0.9164 28SOL OW 82 2.393 0.734 2.257 -0.2275 0.6468 -0.1802 28SOL HW1 83 2.397 0.744 2.157 0.8102 0.3008 -0.1843 28SOL HW2 84 2.372 0.822 2.298 -2.2077 0.4943 -0.7703 29SOL OW 85 1.800 0.665 2.389 -0.1195 -0.4568 -0.1274 29SOL HW1 86 1.790 0.606 2.469 0.7105 -0.4010 0.0170 29SOL HW2 87 1.776 0.614 2.306 0.6738 -1.0285 -0.0114 30SOL OW 88 2.074 2.621 2.219 0.3712 0.7589 0.2110 30SOL HW1 89 2.021 2.626 2.304 0.8347 -0.6854 0.6174 30SOL HW2 90 2.172 2.615 2.241 0.5415 1.0586 -0.4504 31SOL OW 91 1.917 2.311 2.771 -0.2300 0.1465 -1.1336 31SOL HW1 92 1.958 2.317 2.862 -2.5742 -1.9337 0.2050 31SOL HW2 93 1.960 2.237 2.720 0.0695 0.3318 -1.1551 32SOL OW 94 2.048 1.828 0.795 0.1731 0.2263 0.0568 32SOL HW1 95 2.122 1.895 0.806 0.3429 -0.1300 1.1262 32SOL HW2 96 2.068 1.769 0.717 0.7320 0.4983 -0.0086 33SOL OW 97 1.590 1.399 0.367 -0.4009 -0.1459 0.1144 33SOL HW1 98 1.521 1.328 0.377 -0.7622 0.1651 -0.1083 33SOL HW2 99 1.672 1.361 0.325 -1.6204 0.1367 -2.7839 34SOL OW 100 2.471 2.713 1.787 0.5834 -0.2715 0.6415 34SOL HW1 101 2.567 2.734 1.806 0.8170 -1.9381 1.4353 34SOL HW2 102 2.413 2.784 1.828 1.4397 0.6514 0.3151 35SOL OW 103 1.487 1.061 2.301 0.1056 0.6461 -0.6774 35SOL HW1 104 1.476 1.087 2.396 0.7534 -0.0683 -0.3889 35SOL HW2 105 1.452 1.133 2.241 -0.0123 1.2355 0.0967 36SOL OW 106 2.206 1.128 2.071 -0.1043 0.4702 0.5481 36SOL HW1 107 2.145 1.199 2.035 0.2496 -0.1327 -1.3741 36SOL HW2 108 2.300 1.146 2.042 -0.2332 -1.5846 -1.4601 37SOL OW 109 1.506 2.145 2.027 -0.0060 -0.0893 -0.1762 37SOL HW1 110 1.584 2.207 2.022 -0.6596 0.9474 1.6257 37SOL HW2 111 1.538 2.051 2.016 1.1712 0.4355 -1.6461 38SOL OW 112 1.691 1.771 1.126 0.0930 0.1724 0.3964 38SOL HW1 113 1.741 1.687 1.108 1.0630 0.4512 1.6111 38SOL HW2 114 1.745 1.829 1.188 0.0246 2.2301 -1.3527 39SOL OW 115 2.059 1.727 0.554 -0.3076 -0.4914 0.2837 39SOL HW1 116 1.980 1.773 0.513 1.2683 0.1600 -2.2518 39SOL HW2 117 2.036 1.632 0.574 -2.4126 0.2775 1.8743 40SOL OW 118 1.286 0.994 0.566 0.6400 -0.2381 -0.7876 40SOL HW1 119 1.314 0.930 0.638 0.6199 -0.4398 -0.9588 40SOL HW2 120 1.207 0.956 0.518 0.0004 0.3761 -0.2331 41SOL OW 121 2.710 0.559 1.661 0.2735 0.0959 0.1860 41SOL HW1 122 2.762 0.594 1.583 1.8338 0.8774 1.5000 41SOL HW2 123 2.765 0.490 1.709 -0.5857 -0.2547 0.6888 42SOL OW 124 2.168 1.541 1.490 -0.4625 0.1348 -0.2689 42SOL HW1 125 2.071 1.520 1.479 -0.5535 0.6510 -0.4697 42SOL HW2 126 2.203 1.580 1.405 0.0806 -0.6348 -0.4150 43SOL OW 127 1.473 2.940 2.245 -0.1564 0.2986 -0.3196 43SOL HW1 128 1.555 2.973 2.199 0.1596 0.9428 0.6703 43SOL HW2 129 1.477 2.840 2.253 -0.2996 0.1555 -1.7987 44SOL OW 130 2.079 2.411 1.672 0.2848 -0.3281 -0.4987 44SOL HW1 131 2.095 2.460 1.758 -0.9620 -0.6969 -0.0347 44SOL HW2 132 2.148 2.437 1.605 1.5388 -0.3598 0.7510 45SOL OW 133 1.449 2.412 1.400 -0.0666 -0.1122 0.0075 45SOL HW1 134 1.410 2.501 1.424 -1.1442 -0.9103 1.3921 45SOL HW2 135 1.465 2.408 1.301 0.3533 1.7252 -0.0384 46SOL OW 136 2.260 2.369 2.543 0.1550 -0.4632 0.4674 46SOL HW1 137 2.267 2.278 2.502 0.3773 -0.7693 1.1578 46SOL HW2 138 2.166 2.402 2.534 0.0359 -0.8288 0.3374 47SOL OW 139 2.153 0.542 1.612 -0.3156 0.5095 -0.3967 47SOL HW1 140 2.125 0.579 1.700 0.2198 0.0202 -0.0119 47SOL HW2 141 2.074 0.538 1.550 -1.1264 -0.8922 0.6781 48SOL OW 142 1.633 1.299 2.432 0.0995 -0.4828 0.4736 48SOL HW1 143 1.630 1.288 2.333 0.1329 -2.8511 0.6752 48SOL HW2 144 1.725 1.279 2.466 0.7947 2.7761 0.8205 49SOL OW 145 2.141 1.401 1.198 0.6349 0.4964 0.1264 49SOL HW1 146 2.112 1.448 1.115 0.6990 -0.8076 -0.6516 49SOL HW2 147 2.195 1.464 1.254 -0.8934 1.9515 0.0585 50SOL OW 148 1.847 2.304 0.378 0.3436 -0.7087 0.3364 50SOL HW1 149 1.777 2.339 0.316 -1.1015 -0.0204 2.2776 50SOL HW2 150 1.930 2.358 0.368 -0.1747 -0.0152 -0.3370 51SOL OW 151 2.211 2.081 1.496 0.0250 0.2092 0.3272 51SOL HW1 152 2.118 2.115 1.509 0.7696 2.2710 0.6745 51SOL HW2 153 2.238 2.028 1.576 -0.6741 0.0268 0.4474 52SOL OW 154 1.660 2.903 0.163 -0.3358 -0.3642 0.0644 52SOL HW1 155 1.658 2.907 0.063 1.0428 -0.8104 0.0092 52SOL HW2 156 1.651 2.808 0.194 0.3744 -0.3510 0.3250 53SOL OW 157 2.325 1.794 0.536 -0.4324 0.1812 -0.5985 53SOL HW1 158 2.381 1.720 0.499 -0.6762 -0.5207 0.3981 53SOL HW2 159 2.228 1.769 0.531 -0.4890 0.2200 0.1689 54SOL OW 160 1.488 0.735 1.579 0.3419 0.4725 0.9173 54SOL HW1 161 1.449 0.822 1.548 0.7164 0.6925 1.0535 54SOL HW2 162 1.455 0.661 1.521 0.1854 0.7356 0.6671 55SOL OW 163 2.218 2.069 0.912 -0.1199 0.5362 -0.6645 55SOL HW1 164 2.292 2.043 0.974 0.2951 1.7470 -0.6123 55SOL HW2 165 2.135 2.086 0.965 -0.3943 -0.6274 -0.7013 56SOL OW 166 2.397 0.107 2.549 0.7043 0.4011 -0.4183 56SOL HW1 167 2.484 0.066 2.524 0.3011 0.2266 -1.5967 56SOL HW2 168 2.413 0.199 2.586 1.3912 0.2862 -0.4173 57SOL OW 169 1.540 2.487 2.129 0.2685 -0.1448 -0.8806 57SOL HW1 170 1.562 2.562 2.066 -0.9099 0.8769 -0.1149 57SOL HW2 171 1.523 2.404 2.076 -1.8747 0.9566 -2.0620 58SOL OW 172 2.008 0.934 0.760 -0.6288 -0.7566 0.1847 58SOL HW1 173 1.977 0.888 0.843 -0.2909 0.9987 1.3411 58SOL HW2 174 1.940 0.921 0.688 -1.1147 -2.0053 0.8408 59SOL OW 175 2.405 0.700 0.123 -1.0499 0.1987 0.0959 59SOL HW1 176 2.412 0.766 0.048 -1.2208 0.5553 0.3945 59SOL HW2 177 2.491 0.699 0.174 -0.0830 -1.6416 -1.4146 60SOL OW 178 1.780 0.097 1.018 -0.0628 0.3156 0.0186 60SOL HW1 179 1.721 0.137 1.088 0.0589 -1.1051 0.9774 60SOL HW2 180 1.750 0.127 0.927 -3.0615 -1.2561 0.3712 61SOL OW 181 1.500 0.731 0.455 0.1642 0.1213 -0.0613 61SOL HW1 182 1.480 0.734 0.553 1.0167 -0.8167 0.1554 61SOL HW2 183 1.495 0.637 0.423 0.7201 0.3180 -0.7438 62SOL OW 184 1.456 1.880 1.596 0.0344 0.3461 0.2249 62SOL HW1 185 1.503 1.939 1.530 -1.0079 0.6613 -0.2611 62SOL HW2 186 1.439 1.790 1.554 -0.5185 0.5056 0.1005 63SOL OW 187 1.944 2.972 2.292 0.5152 -0.4628 -0.0811 63SOL HW1 188 1.943 2.911 2.213 0.9023 0.4337 -0.7946 63SOL HW2 189 2.037 2.978 2.328 0.3589 -0.7896 0.3824 64SOL OW 190 1.706 2.538 1.749 -0.1210 0.3412 -0.2252 64SOL HW1 191 1.743 2.484 1.825 0.4864 2.3163 0.9858 64SOL HW2 192 1.644 2.482 1.695 0.9429 -1.7072 0.5625 65SOL OW 193 1.889 1.469 2.108 -0.3008 -0.4153 0.1607 65SOL HW1 194 1.898 1.567 2.093 -0.5606 -0.5220 -0.7833 65SOL HW2 195 1.954 1.420 2.049 -0.7704 -0.8367 -0.0187 66SOL OW 196 1.611 1.667 0.297 -0.0248 -0.1681 -0.2340 66SOL HW1 197 1.597 1.584 0.351 1.5942 -0.6405 -0.4862 66SOL HW2 198 1.544 1.669 0.222 -1.7623 0.0989 1.2647 67SOL OW 199 2.197 2.932 1.114 -0.2055 -0.3632 -0.2182 67SOL HW1 200 2.138 3.004 1.150 -0.4379 -0.7743 0.2380 67SOL HW2 201 2.288 2.969 1.095 -0.6936 0.3621 -1.2442 68SOL OW 202 1.951 0.679 2.075 0.1668 0.9043 -0.3523 68SOL HW1 203 1.864 0.676 2.124 0.9391 -0.0069 1.0392 68SOL HW2 204 1.994 0.768 2.091 0.3177 0.6893 0.4704 69SOL OW 205 1.468 0.273 2.430 0.1851 -0.1905 -0.3093 69SOL HW1 206 1.412 0.204 2.385 0.2510 -0.8525 0.6175 69SOL HW2 207 1.559 0.273 2.389 0.6020 -1.5889 0.5664 70SOL OW 208 1.173 2.650 2.908 -0.0198 -0.3575 -0.1852 70SOL HW1 209 1.095 2.589 2.920 0.1219 -0.2279 1.6154 70SOL HW2 210 1.237 2.610 2.842 -0.7206 -1.3329 -0.2868 71SOL OW 211 2.065 2.899 2.600 -0.6373 0.3987 -0.5555 71SOL HW1 212 2.055 2.808 2.559 1.9741 0.1060 -0.6906 71SOL HW2 213 2.102 2.963 2.532 -0.6596 1.0964 0.0735 72SOL OW 214 1.655 1.786 1.755 0.0006 0.1892 0.1945 72SOL HW1 215 1.694 1.699 1.723 0.6715 0.3452 0.5658 72SOL HW2 216 1.572 1.807 1.702 -0.0102 -0.5349 -0.0862 73SOL OW 217 1.765 0.073 1.766 -0.4209 0.2725 -0.1767 73SOL HW1 218 1.780 0.029 1.677 1.0936 1.6959 -0.6855 73SOL HW2 219 1.846 0.125 1.791 -0.8279 -0.0942 2.0815 74SOL OW 220 1.853 1.693 0.117 0.1217 0.0884 0.2979 74SOL HW1 221 1.863 1.786 0.081 -1.4271 0.6808 1.3154 74SOL HW2 222 1.766 1.685 0.165 0.7962 -1.5420 1.3115 75SOL OW 223 2.570 2.575 0.500 -0.1607 0.2261 -0.1800 75SOL HW1 224 2.619 2.599 0.584 1.7057 0.0907 -1.1596 75SOL HW2 225 2.535 2.481 0.508 -0.3014 0.3395 0.5809 76SOL OW 226 1.672 1.313 2.160 0.3039 0.1371 0.3767 76SOL HW1 227 1.716 1.223 2.170 0.7239 0.2271 -0.5926 76SOL HW2 228 1.742 1.384 2.156 -0.0431 0.6177 1.9001 77SOL OW 229 1.705 0.778 1.725 -0.5223 0.0739 -0.1615 77SOL HW1 230 1.630 0.757 1.663 -0.4444 2.2022 -1.0543 77SOL HW2 231 1.689 0.867 1.768 1.7517 0.8865 -0.8548 78SOL OW 232 2.762 2.705 2.092 -0.2895 -0.3106 -0.0672 78SOL HW1 233 2.835 2.637 2.085 0.2660 0.2569 0.1623 78SOL HW2 234 2.673 2.659 2.085 0.0705 -1.1148 0.5081 79SOL OW 235 2.198 2.206 1.948 -0.7016 -0.5510 -0.1290 79SOL HW1 236 2.218 2.275 1.878 0.3703 -1.7478 -1.0508 79SOL HW2 237 2.221 2.243 2.038 -1.9923 0.9746 -0.3867 80SOL OW 238 2.051 1.658 1.063 -0.3378 0.2026 -0.1952 80SOL HW1 239 1.972 1.631 1.008 -0.5552 0.8787 -0.2258 80SOL HW2 240 2.119 1.703 1.005 -0.3534 0.4776 -0.0061 81SOL OW 241 2.240 1.396 2.569 -0.4919 -0.2859 -0.1731 81SOL HW1 242 2.206 1.408 2.662 -2.2936 1.4246 -0.9742 81SOL HW2 243 2.223 1.303 2.539 -1.0280 -0.5053 0.7666 82SOL OW 244 1.616 0.041 0.386 -0.2713 -0.3298 0.1738 82SOL HW1 245 1.637 3.006 0.302 -1.0172 -0.1714 -0.1131 82SOL HW2 246 1.624 2.994 0.464 -1.2080 -0.9192 -0.1776 83SOL OW 247 1.829 2.038 0.287 0.2655 0.0798 0.4410 83SOL HW1 248 1.737 2.048 0.249 0.2818 0.2729 0.4505 83SOL HW2 249 1.870 2.128 0.300 -1.2939 0.3861 4.8610 84SOL OW 250 2.120 0.424 0.435 -0.4625 0.4540 -0.8941 84SOL HW1 251 2.192 0.454 0.497 -0.8300 -0.1137 -0.1880 84SOL HW2 252 2.144 0.335 0.396 -0.8748 0.1588 -0.4875 85SOL OW 253 1.426 1.073 1.167 0.2872 -0.0433 0.5103 85SOL HW1 254 1.327 1.084 1.172 0.1925 -0.6304 0.0139 85SOL HW2 255 1.471 1.159 1.193 -0.3414 0.1331 1.0410 86SOL OW 256 1.744 1.763 2.423 0.3246 0.3001 -0.1788 86SOL HW1 257 1.843 1.758 2.408 0.3398 -0.9430 0.2734 86SOL HW2 258 1.719 1.857 2.446 1.0860 1.0879 -2.3260 87SOL OW 259 1.872 0.243 2.340 0.0921 0.2086 -0.2666 87SOL HW1 260 1.893 0.145 2.341 -1.0055 -0.0461 -0.6924 87SOL HW2 261 1.874 0.278 2.434 0.0612 -0.3195 -0.0650 88SOL OW 262 2.130 2.686 0.188 0.5186 0.0789 -0.1396 88SOL HW1 263 2.195 2.637 0.129 1.3245 1.4619 -0.4450 88SOL HW2 264 2.037 2.656 0.167 1.0085 -1.8639 0.2287 89SOL OW 265 1.575 1.651 1.453 -0.2153 -0.4221 -0.0390 89SOL HW1 266 1.585 1.746 1.421 0.1310 -0.8958 -1.3970 89SOL HW2 267 1.631 1.591 1.396 0.3516 -1.3355 1.4353 90SOL OW 268 2.286 1.655 1.273 -0.4092 -0.2058 0.0303 90SOL HW1 269 2.295 1.749 1.306 -1.6456 0.0344 -0.2759 90SOL HW2 270 2.368 1.629 1.223 -0.7653 1.3494 -1.4454 91SOL OW 271 2.055 1.325 1.932 -0.0191 -0.0579 -0.1605 91SOL HW1 272 2.115 1.404 1.937 0.0760 -0.1406 0.0134 91SOL HW2 273 2.019 1.315 1.839 -1.6682 1.3863 0.2678 92SOL OW 274 1.954 1.903 1.186 -0.0053 0.1537 -0.2350 92SOL HW1 275 2.009 1.830 1.145 1.5355 0.9700 0.3003 92SOL HW2 276 1.953 1.982 1.125 -1.1914 -0.0883 -0.5524 93SOL OW 277 1.424 2.516 0.312 0.7247 -0.4247 -0.5993 93SOL HW1 278 1.399 2.590 0.250 2.0935 -0.2409 -0.9579 93SOL HW2 279 1.385 2.430 0.279 -3.2629 0.4401 1.2777 94SOL OW 280 1.455 0.524 3.009 0.6641 -0.2724 0.3206 94SOL HW1 281 1.385 0.495 0.059 1.0694 -0.6703 0.5864 94SOL HW2 282 1.511 0.445 2.983 -0.2493 -0.4041 -1.4636 95SOL OW 283 2.432 1.394 2.358 -0.0407 -0.2745 0.3647 95SOL HW1 284 2.376 1.378 2.276 0.4602 -1.1587 0.1872 95SOL HW2 285 2.372 1.405 2.437 -0.5329 0.5892 -0.1044 96SOL OW 286 1.925 2.091 0.629 0.4492 -0.0456 0.0812 96SOL HW1 287 1.853 2.043 0.678 0.1787 0.2499 -0.0189 96SOL HW2 288 1.919 2.189 0.647 1.2206 -0.0793 0.5747 97SOL OW 289 1.581 2.475 0.843 -0.2157 0.6449 -0.5513 97SOL HW1 290 1.603 2.381 0.819 2.8320 1.5465 -1.7212 97SOL HW2 291 1.547 2.523 0.763 0.4051 1.0937 -0.5536 98SOL OW 292 2.516 1.855 0.285 -0.6172 0.5569 -0.1671 98SOL HW1 293 2.539 1.774 0.340 0.1458 0.6115 -0.3953 98SOL HW2 294 2.483 1.826 0.195 -1.5128 0.4768 0.1787 99SOL OW 295 2.072 2.131 2.648 0.0924 -0.8628 0.2824 99SOL HW1 296 2.020 2.046 2.638 0.0030 -0.7092 -0.6166 99SOL HW2 297 2.159 2.123 2.600 -0.1770 -0.2341 -0.3265 100SOL OW 298 2.280 1.003 1.728 -0.4790 0.1981 0.2221 100SOL HW1 299 2.305 1.094 1.762 0.6242 0.8555 -2.1276 100SOL HW2 300 2.359 0.942 1.734 -0.1717 0.4047 -1.2799 101SOL OW 301 2.168 1.994 2.964 0.1559 0.0535 0.5055 101SOL HW1 302 2.189 1.910 2.914 -3.3488 -1.1120 0.7424 101SOL HW2 303 2.194 1.981 0.045 -0.6177 -0.9087 0.6039 102SOL OW 304 1.692 1.919 1.996 -0.3579 0.0857 0.2564 102SOL HW1 305 1.665 1.858 2.070 0.4227 -0.5039 0.0689 102SOL HW2 306 1.668 1.878 1.908 0.9113 -0.3481 0.0978 103SOL OW 307 1.508 1.108 2.601 -0.0384 0.0135 -0.1907 103SOL HW1 308 1.570 1.042 2.643 -0.4005 -1.1868 -1.4605 103SOL HW2 309 1.562 1.178 2.554 0.3583 -0.2901 -0.1977 104SOL OW 310 1.917 0.479 0.228 -0.7068 -0.2869 -0.4995 104SOL HW1 311 1.830 0.443 0.262 -0.2156 -1.7195 -0.6945 104SOL HW2 312 1.986 0.473 0.301 -1.0608 2.1142 0.1112 105SOL OW 313 2.334 2.675 2.813 0.3358 0.3267 -0.4510 105SOL HW1 314 2.382 2.763 2.812 0.6222 0.2345 1.3285 105SOL HW2 315 2.336 2.638 2.906 -0.8782 -0.9700 -0.9177 106SOL OW 316 1.970 2.228 1.509 0.4568 -0.1336 0.6969 106SOL HW1 317 2.001 2.295 1.576 -0.0024 1.5042 -0.6552 106SOL HW2 318 1.874 2.245 1.487 0.6916 -0.3761 -0.6382 107SOL OW 319 2.326 0.529 0.618 0.3057 -0.0112 -0.1038 107SOL HW1 320 2.299 0.574 0.703 2.1270 -0.1864 0.6140 107SOL HW2 321 2.403 0.578 0.576 1.1062 -1.3553 -0.2876 108SOL OW 322 2.167 1.898 2.120 0.3442 -0.4175 0.1117 108SOL HW1 323 2.222 1.856 2.047 -0.4971 -2.4401 0.5849 108SOL HW2 324 2.092 1.950 2.079 -0.3990 -1.9185 -0.4959 109SOL OW 325 1.749 2.317 1.965 0.5055 0.6392 0.4533 109SOL HW1 326 1.788 2.248 1.905 0.2119 0.5010 0.4235 109SOL HW2 327 1.818 2.344 2.033 0.8477 0.8193 0.0412 110SOL OW 328 1.568 1.431 2.988 -0.0593 -0.8851 0.2533 110SOL HW1 329 1.519 1.359 2.938 1.0188 -0.0151 -2.2052 110SOL HW2 330 1.644 1.391 0.023 0.6792 -1.4926 -1.2909 111SOL OW 331 2.301 0.635 0.866 0.1676 -0.0069 -0.2463 111SOL HW1 332 2.235 0.664 0.935 1.1004 0.5530 0.4450 111SOL HW2 333 2.386 0.607 0.911 0.2978 -1.0270 -1.0955 112SOL OW 334 2.395 0.896 1.429 0.7983 0.0319 -0.3868 112SOL HW1 335 2.367 0.958 1.502 -2.3573 0.2254 -1.6286 112SOL HW2 336 2.386 0.802 1.460 1.7500 0.1090 0.1831 113SOL OW 337 1.937 2.384 2.130 -0.0690 0.3706 -0.0324 113SOL HW1 338 1.946 2.473 2.174 -0.1191 -0.5605 1.9722 113SOL HW2 339 2.015 2.327 2.154 -0.5100 -0.4526 -0.5064 114SOL OW 340 2.284 2.317 2.804 0.2168 0.1190 -0.0904 114SOL HW1 341 2.197 2.268 2.806 0.3867 -0.1893 -0.0616 114SOL HW2 342 2.299 2.357 2.714 -0.0178 0.2887 -0.0534 115SOL OW 343 1.967 0.087 0.588 -0.2856 -0.2697 -0.1780 115SOL HW1 344 1.989 0.115 0.495 1.5908 -1.1964 -0.0634 115SOL HW2 345 2.003 3.011 0.605 -0.4491 -0.0528 1.5179 116SOL OW 346 1.461 1.693 0.084 1.1335 0.2228 0.1165 116SOL HW1 347 1.462 1.594 0.066 1.6485 0.4296 -1.1420 116SOL HW2 348 1.493 1.741 0.002 -2.1165 1.6255 -0.4626 117SOL OW 349 2.536 2.242 0.184 0.3337 -0.8750 0.3805 117SOL HW1 350 2.550 2.204 0.093 1.0767 -0.1100 0.1564 117SOL HW2 351 2.510 2.170 0.247 -0.6598 -1.3412 -0.5311 118SOL OW 352 1.661 2.323 0.154 -0.2241 -0.0363 0.0081 118SOL HW1 353 1.673 2.386 0.078 -1.3084 -0.0699 -0.2120 118SOL HW2 354 1.626 2.236 0.120 0.7465 -0.5741 0.3735 119SOL OW 355 2.122 2.522 1.928 0.3549 0.0069 -0.5823 119SOL HW1 356 2.096 2.509 2.023 -0.3052 0.7050 -0.6564 119SOL HW2 357 2.220 2.544 1.923 1.2267 -3.2496 -0.3575 120SOL OW 358 1.599 0.547 1.860 -0.5284 -0.0842 -0.0823 120SOL HW1 359 1.563 0.470 1.807 -0.8340 -0.6649 0.9441 120SOL HW2 360 1.629 0.619 1.798 -2.5737 0.0283 -1.0308 121SOL OW 361 2.410 1.064 1.094 0.3075 -0.2736 -0.3043 121SOL HW1 362 2.440 1.040 1.186 0.8162 -0.1328 -0.4309 121SOL HW2 363 2.474 1.026 1.027 -0.1684 -0.5471 -0.6112 122SOL OW 364 1.969 1.207 0.504 0.5294 0.4899 -0.3756 122SOL HW1 365 2.000 1.202 0.599 -0.2109 0.7583 -0.1165 122SOL HW2 366 2.004 1.128 0.453 0.7961 0.2624 0.1600 123SOL OW 367 1.965 1.474 0.631 -0.3215 -0.6181 -0.1486 123SOL HW1 368 1.983 1.384 0.590 0.7560 0.4870 -2.2881 123SOL HW2 369 1.872 1.502 0.610 -0.2384 -0.6831 -0.6098 124SOL OW 370 2.194 2.133 2.391 -0.5455 -0.2454 0.0345 124SOL HW1 371 2.102 2.127 2.354 -1.1664 -1.0799 1.6288 124SOL HW2 372 2.234 2.042 2.398 -0.4864 -0.1401 1.4250 125SOL OW 373 1.675 0.625 2.119 -0.4228 0.1916 -0.3427 125SOL HW1 374 1.632 0.715 2.129 -0.1818 0.6596 -2.8744 125SOL HW2 375 1.631 0.575 2.045 0.9737 -0.8387 -0.5163 126SOL OW 376 2.442 2.090 1.860 -0.1469 -0.1407 -0.1991 126SOL HW1 377 2.377 2.131 1.924 0.1045 -0.6937 0.4121 126SOL HW2 378 2.423 2.124 1.768 0.0751 1.3764 0.2891 127SOL OW 379 1.612 1.742 2.190 0.5309 -0.5783 0.2820 127SOL HW1 380 1.534 1.679 2.186 0.1510 -0.1137 0.2185 127SOL HW2 381 1.664 1.725 2.273 0.8782 -1.4894 -0.1097 128SOL OW 382 2.569 0.887 1.675 0.5700 0.3023 0.1213 128SOL HW1 383 2.654 0.879 1.727 1.3073 -0.5678 -1.1555 128SOL HW2 384 2.591 0.902 1.578 -0.7503 1.8526 0.0204 129SOL OW 385 2.660 1.786 1.122 -0.8103 0.1874 -0.2225 129SOL HW1 386 2.659 1.788 1.022 -3.1452 1.0324 -0.2464 129SOL HW2 387 2.684 1.877 1.156 0.9811 -0.3446 0.0452 130SOL OW 388 1.695 1.544 2.572 -0.0724 -0.3121 -0.4968 130SOL HW1 389 1.705 1.610 2.498 -2.5597 0.0205 -0.6511 130SOL HW2 390 1.690 1.452 2.535 0.8247 -0.3471 -0.5322 131SOL OW 391 2.197 1.977 0.215 0.0622 0.2432 -0.0378 131SOL HW1 392 2.227 1.884 0.236 1.0662 0.1742 -1.5962 131SOL HW2 393 2.146 2.014 0.292 -2.1137 -2.3065 -0.1274 132SOL OW 394 2.530 1.146 2.274 -0.2228 -0.0902 -0.1932 132SOL HW1 395 2.474 1.094 2.339 -0.6713 -0.3447 -0.7705 132SOL HW2 396 2.543 1.239 2.308 3.1027 -1.2922 2.3672 133SOL OW 397 1.516 2.649 2.827 -0.3515 0.4020 0.1001 133SOL HW1 398 1.457 2.626 2.750 -0.0710 0.5138 -0.1515 133SOL HW2 399 1.486 2.735 2.868 -1.2989 -0.2928 0.9376 134SOL OW 400 1.369 2.633 2.264 -0.2720 -0.7143 -0.3544 134SOL HW1 401 1.455 2.586 2.246 0.5374 0.2266 0.8694 134SOL HW2 402 1.292 2.574 2.238 0.6989 -2.3311 0.3162 135SOL OW 403 1.802 0.776 0.356 -0.2572 -0.1250 0.3750 135SOL HW1 404 1.708 0.810 0.355 -0.9425 -1.8865 0.2498 135SOL HW2 405 1.840 0.779 0.264 -0.2013 0.5459 0.4172 136SOL OW 406 1.876 2.587 0.131 0.0636 -0.1747 -0.7952 136SOL HW1 407 1.810 2.534 0.078 -0.0761 -1.8208 0.9280 136SOL HW2 408 1.827 2.651 0.190 0.0461 -0.6693 -0.2682 137SOL OW 409 2.034 1.524 0.214 -0.3557 0.2005 0.2357 137SOL HW1 410 2.126 1.562 0.220 -0.4386 0.2476 1.7152 137SOL HW2 411 1.970 1.595 0.185 0.1667 -0.0185 -1.5225 138SOL OW 412 1.786 1.829 0.483 -0.2050 -0.3420 -0.4550 138SOL HW1 413 1.745 1.771 0.412 0.1762 -0.3526 -0.6676 138SOL HW2 414 1.817 1.915 0.441 0.1673 -0.4164 -0.3303 139SOL OW 415 1.798 1.555 0.933 0.0749 -0.0389 0.4335 139SOL HW1 416 1.824 1.476 0.988 -1.6436 -1.5776 -0.8442 139SOL HW2 417 1.803 1.531 0.836 -3.2505 0.3932 0.0548 140SOL OW 418 2.217 2.371 2.240 -0.1768 0.3557 -0.0388 140SOL HW1 419 2.225 2.289 2.298 -0.2837 1.6467 1.8992 140SOL HW2 420 2.293 2.433 2.260 0.2303 0.5015 -1.9177 141SOL OW 421 1.642 1.041 0.031 0.0608 0.4016 0.0699 141SOL HW1 422 1.605 0.948 0.030 0.5897 0.1882 -0.2363 141SOL HW2 423 1.589 1.099 2.984 1.0532 -0.2395 -1.4562 142SOL OW 424 2.418 0.006 0.523 -0.0949 -0.0854 -0.3094 142SOL HW1 425 2.358 0.021 0.601 -0.4988 -0.0015 -0.6308 142SOL HW2 426 2.466 0.091 0.501 0.8020 -0.3681 0.4791 143SOL OW 427 2.460 0.822 0.530 0.1329 0.1227 0.3050 143SOL HW1 428 2.389 0.892 0.543 0.4210 0.0406 2.7614 143SOL HW2 429 2.496 0.794 0.619 1.9728 -1.1886 -0.7834 144SOL OW 430 2.467 0.735 1.981 0.2594 -0.3636 -0.3731 144SOL HW1 431 2.371 0.751 1.957 -0.5885 -2.2242 1.4525 144SOL HW2 432 2.518 0.821 1.972 -1.4650 0.6000 -1.7226 145SOL OW 433 2.590 2.127 1.243 0.4805 0.1550 0.4038 145SOL HW1 434 2.570 2.225 1.240 -1.3010 -0.2001 -3.0064 145SOL HW2 435 2.550 2.088 1.326 1.3813 2.2761 1.9318 146SOL OW 436 2.341 1.258 0.614 0.7128 0.3683 -0.5988 146SOL HW1 437 2.300 1.333 0.666 0.7633 1.6413 -2.3300 146SOL HW2 438 2.287 1.175 0.628 -1.2338 1.4803 -1.1215 147SOL OW 439 1.389 2.148 1.771 -0.3761 0.3862 0.5864 147SOL HW1 440 1.412 2.173 1.865 0.3426 0.2181 0.4614 147SOL HW2 441 1.360 2.052 1.768 0.3582 0.1628 0.5225 148SOL OW 442 1.848 3.009 1.392 -0.1763 -0.2143 -0.4130 148SOL HW1 443 1.864 2.949 1.470 1.2661 1.1880 0.4088 148SOL HW2 444 1.750 0.013 1.385 -0.4886 -1.4496 0.1805 149SOL OW 445 1.213 2.963 2.540 0.5435 -0.3099 -0.3132 149SOL HW1 446 1.221 3.015 2.455 0.6556 0.0922 -0.0602 149SOL HW2 447 1.129 2.990 2.588 1.5845 1.1065 0.7861 150SOL OW 448 2.578 1.623 0.456 0.2668 -0.3418 -0.2100 150SOL HW1 449 2.527 1.558 0.400 -0.8523 0.4281 -0.1249 150SOL HW2 450 2.587 1.588 0.549 1.6761 -1.3900 -0.7180 151SOL OW 451 2.252 0.025 0.738 0.0998 0.2141 0.0921 151SOL HW1 452 2.175 2.999 0.786 -0.5165 -0.7389 -1.6379 151SOL HW2 453 2.278 0.111 0.784 -1.2410 -0.0141 1.3515 152SOL OW 454 2.126 1.134 2.326 0.0847 0.2104 0.0662 152SOL HW1 455 2.180 1.162 2.247 -0.8186 1.1340 -0.2540 152SOL HW2 456 2.145 1.196 2.403 -0.8996 0.8973 -0.2205 153SOL OW 457 1.615 2.729 2.507 -0.8495 0.0528 -0.0486 153SOL HW1 458 1.658 2.700 2.593 -1.6934 2.4129 1.2561 153SOL HW2 459 1.516 2.733 2.520 -1.0671 -0.3423 -1.4288 154SOL OW 460 1.612 2.671 1.166 -0.5368 0.2066 -0.2600 154SOL HW1 461 1.691 2.632 1.213 0.1275 0.5026 -1.1237 154SOL HW2 462 1.545 2.599 1.148 0.2464 -0.3603 -0.9640 155SOL OW 463 1.665 2.025 2.467 0.1827 0.0241 -0.0263 155SOL HW1 464 1.655 2.087 2.544 -1.9595 -1.2240 0.7622 155SOL HW2 465 1.622 2.065 2.386 -1.7339 -0.6373 0.6305 156SOL OW 466 2.409 2.600 2.571 -0.1148 0.1984 0.6594 156SOL HW1 467 2.391 2.631 2.664 -0.6554 0.2339 0.5431 156SOL HW2 468 2.356 2.518 2.552 0.3854 -0.1037 0.5526 157SOL OW 469 1.618 1.114 1.525 0.5136 -0.1494 -0.0094 157SOL HW1 470 1.666 1.077 1.605 0.2521 -0.8224 -0.1587 157SOL HW2 471 1.557 1.188 1.554 1.3069 0.4116 0.2428 158SOL OW 472 1.490 1.187 2.870 0.0764 0.3449 -0.5498 158SOL HW1 473 1.395 1.191 2.899 0.5069 -1.6625 1.4152 158SOL HW2 474 1.494 1.179 2.770 -1.8491 -0.4035 -0.6109 159SOL OW 475 2.269 0.257 1.902 0.6435 0.3823 0.5411 159SOL HW1 476 2.242 0.337 1.955 -1.0659 -0.2394 0.6982 159SOL HW2 477 2.307 0.286 1.814 -0.5055 1.3822 0.3489 160SOL OW 478 2.408 0.910 2.956 0.5051 0.9169 -0.3172 160SOL HW1 479 2.481 0.972 2.983 -0.1562 0.7721 2.0523 160SOL HW2 480 2.319 0.952 2.978 0.0355 -0.6753 1.0317 161SOL OW 481 2.492 2.408 1.218 -0.3583 -0.0931 0.3414 161SOL HW1 482 2.419 2.387 1.152 0.1398 -1.0552 0.0733 161SOL HW2 483 2.581 2.400 1.172 0.1750 -3.2270 1.6232 162SOL OW 484 1.488 0.470 0.356 0.2364 -0.2408 0.2110 162SOL HW1 485 1.395 0.444 0.330 0.3696 0.7153 -1.3100 162SOL HW2 486 1.554 0.419 0.301 0.6954 -1.8830 2.1743 163SOL OW 487 1.885 1.500 2.944 0.5762 -0.4980 0.8191 163SOL HW1 488 1.862 1.417 2.995 -0.0283 -0.0184 1.3477 163SOL HW2 489 1.876 1.579 3.004 -0.9318 0.1679 -0.2449 164SOL OW 490 2.252 2.276 0.703 -0.5422 0.6262 -0.4935 164SOL HW1 491 2.229 2.216 0.780 -1.8346 -1.0266 -2.0854 164SOL HW2 492 2.195 2.358 0.708 -1.2366 0.1363 -0.1488 165SOL OW 493 1.599 2.042 0.089 0.2140 -0.5804 -0.3437 165SOL HW1 494 1.508 2.007 0.110 -0.6332 0.0893 -2.6318 165SOL HW2 495 1.639 1.989 0.015 1.8554 -1.0604 0.8388 166SOL OW 496 1.926 2.180 1.796 -0.0850 0.2151 -0.3752 166SOL HW1 497 1.964 2.273 1.792 1.6749 -0.4021 0.6851 166SOL HW2 498 1.975 2.121 1.732 -0.9039 -0.0868 -0.7318 167SOL OW 499 2.598 2.512 0.235 0.6061 -0.0508 0.3890 167SOL HW1 500 2.590 2.414 0.215 -0.1154 0.4530 -2.1019 167SOL HW2 501 2.575 2.528 0.331 0.1403 -2.2530 0.6999 168SOL OW 502 2.285 1.713 2.861 -0.0341 -0.3671 -0.2549 168SOL HW1 503 2.234 1.631 2.836 -1.2654 1.1339 -3.0847 168SOL HW2 504 2.341 1.742 2.784 -0.0282 1.7394 0.4891 169SOL OW 505 1.736 2.452 2.957 -0.6483 -0.6278 0.1081 169SOL HW1 506 1.801 2.419 2.889 0.7933 -0.7056 1.4658 169SOL HW2 507 1.653 2.486 2.911 0.5472 -0.0236 -1.7117 170SOL OW 508 1.991 2.380 2.477 0.2583 -0.0369 -0.0779 170SOL HW1 509 1.921 2.374 2.548 1.0687 2.0476 0.9876 170SOL HW2 510 1.961 2.329 2.396 -0.2257 -3.4350 2.0653 171SOL OW 511 2.621 0.760 0.797 -0.4017 0.3028 0.4541 171SOL HW1 512 2.598 0.700 0.874 -0.4385 0.7012 0.7541 171SOL HW2 513 2.642 0.704 0.717 -0.1862 -0.1191 0.8013 172SOL OW 514 1.766 1.548 1.669 0.3608 0.1762 -0.2016 172SOL HW1 515 1.807 1.458 1.686 0.2091 0.2591 0.6532 172SOL HW2 516 1.748 1.558 1.571 -0.3134 -1.0327 -0.2275 173SOL OW 517 1.509 2.547 0.600 0.1287 -0.5372 0.3854 173SOL HW1 518 1.485 2.515 0.509 -0.8615 -0.8382 0.7406 173SOL HW2 519 1.574 2.623 0.592 0.0566 -0.5611 -0.5684 174SOL OW 520 2.113 0.256 2.744 0.4410 -0.2720 0.4750 174SOL HW1 521 2.089 0.160 2.761 1.9587 -0.4916 1.5894 174SOL HW2 522 2.212 0.265 2.738 0.2854 1.0800 -0.7655 175SOL OW 523 2.332 2.517 0.014 0.0689 0.0954 -0.4392 175SOL HW1 524 2.408 2.519 0.079 0.4492 2.0965 -0.8626 175SOL HW2 525 2.331 2.430 2.981 2.0893 0.0133 -0.4101 176SOL OW 526 1.287 2.960 0.056 0.0527 -0.3458 -0.0620 176SOL HW1 527 1.197 2.918 0.043 1.7379 -4.4742 -0.0921 176SOL HW2 528 1.333 2.967 2.983 0.7771 -1.0205 0.2464 177SOL OW 529 1.483 2.437 1.096 -0.2533 0.1583 0.2722 177SOL HW1 530 1.479 2.464 0.999 -2.3846 -1.5872 -0.1919 177SOL HW2 531 1.457 2.341 1.105 -0.9420 0.5214 2.6864 178SOL OW 532 2.025 0.148 0.330 -0.9875 -0.2174 -0.0675 178SOL HW1 533 1.989 0.176 0.241 1.5628 1.9137 -0.5622 178SOL HW2 534 2.081 0.065 0.318 -1.6392 -0.6498 -0.1905 179SOL OW 535 1.846 0.620 1.172 0.0794 0.1540 -0.6748 179SOL HW1 536 1.754 0.583 1.165 0.6328 -1.2454 -0.7898 179SOL HW2 537 1.912 0.552 1.140 1.5254 -0.5646 3.2535 180SOL OW 538 1.686 2.167 2.706 -0.0699 0.7441 0.3297 180SOL HW1 539 1.682 2.073 2.742 0.0675 1.2184 1.6466 180SOL HW2 540 1.775 2.206 2.725 -0.2838 1.3023 0.1900 181SOL OW 541 2.463 1.979 2.727 -0.1442 -0.3264 -0.5144 181SOL HW1 542 2.449 1.897 2.671 -0.0486 -0.7747 0.1136 181SOL HW2 543 2.375 2.010 2.763 -0.2250 0.0460 -1.0209 182SOL OW 544 2.055 2.600 2.751 0.6340 0.4386 0.0027 182SOL HW1 545 2.140 2.652 2.744 1.0079 -0.0185 1.0122 182SOL HW2 546 2.057 2.542 2.833 0.0437 -0.8407 -0.8522 183SOL OW 547 2.087 1.252 1.422 0.1369 -0.0843 -0.3611 183SOL HW1 548 2.072 1.161 1.385 0.6269 0.2881 -1.5398 183SOL HW2 549 2.109 1.315 1.347 -2.5763 1.5362 0.0874 184SOL OW 550 1.921 2.854 1.603 -0.2830 0.1170 0.4145 184SOL HW1 551 1.894 2.761 1.578 -0.6584 -0.2072 1.9686 184SOL HW2 552 1.935 2.860 1.701 2.1828 1.1151 0.0634 185SOL OW 553 1.574 0.315 1.689 -0.0163 0.4347 -0.3703 185SOL HW1 554 1.491 0.305 1.635 -0.0063 -2.6068 0.0111 185SOL HW2 555 1.594 0.229 1.737 0.5608 2.5535 3.6655 186SOL OW 556 2.157 2.000 1.769 -0.1076 -0.8537 0.1117 186SOL HW1 557 2.147 2.073 1.836 -0.5296 -0.1486 -0.6885 186SOL HW2 558 2.074 1.944 1.767 -0.2978 -0.5660 -0.1654 187SOL OW 559 1.587 1.690 2.839 0.0243 0.0987 0.6078 187SOL HW1 560 1.606 1.606 2.890 -0.4333 -0.1919 0.3044 187SOL HW2 561 1.591 1.671 2.741 0.7512 0.6243 0.5306 188SOL OW 562 1.681 1.486 1.247 0.0099 -0.2188 0.3482 188SOL HW1 563 1.679 1.491 1.147 -3.6583 -1.3907 0.1893 188SOL HW2 564 1.660 1.392 1.275 -2.0102 0.6867 2.1336 189SOL OW 565 1.899 1.288 2.504 -0.3910 0.2270 0.6691 189SOL HW1 566 1.938 1.363 2.451 0.1249 -0.4870 0.0199 189SOL HW2 567 1.973 1.229 2.537 -0.9084 -1.3306 -0.8451 190SOL OW 568 2.377 0.641 1.545 -0.5857 -0.3107 -0.1038 190SOL HW1 569 2.287 0.597 1.555 0.1266 -1.9934 -0.6567 190SOL HW2 570 2.425 0.637 1.633 -2.0843 3.2346 1.0641 191SOL OW 571 1.688 2.207 0.846 0.1996 0.0346 0.5197 191SOL HW1 572 1.735 2.248 0.924 0.0422 1.0560 0.0940 191SOL HW2 573 1.665 2.112 0.867 0.1612 0.2939 1.7030 192SOL OW 574 2.617 2.906 2.285 0.7652 -0.0474 -0.3428 192SOL HW1 575 2.593 2.895 2.381 0.0577 -2.0144 -0.6950 192SOL HW2 576 2.675 2.830 2.256 0.5058 0.2030 -1.5908 193SOL OW 577 2.396 2.775 0.400 -0.1855 0.0614 -0.1339 193SOL HW1 578 2.403 2.860 0.454 -0.6577 -1.0671 1.8221 193SOL HW2 579 2.450 2.704 0.445 -2.1339 -1.4421 -0.0519 194SOL OW 580 1.550 0.873 1.335 -0.3979 -0.0638 0.3219 194SOL HW1 581 1.496 0.940 1.284 0.9913 1.9174 1.2991 194SOL HW2 582 1.601 0.920 1.407 -0.3793 -2.4148 1.9407 195SOL OW 583 1.784 1.035 1.755 -0.3669 0.5731 0.4578 195SOL HW1 584 1.788 1.036 1.855 3.0017 -1.4875 0.4937 195SOL HW2 585 1.867 0.993 1.718 -1.9607 0.2342 -3.2305 196SOL OW 586 1.926 1.968 0.039 -0.1721 0.5585 0.5460 196SOL HW1 587 2.013 1.985 3.009 -0.7169 1.3651 -0.2283 196SOL HW2 588 1.928 2.002 0.133 0.5333 0.0357 0.7263 197SOL OW 589 2.283 2.777 1.336 0.3331 0.0156 -0.6439 197SOL HW1 590 2.272 2.799 1.239 1.8113 -0.7904 -1.0223 197SOL HW2 591 2.378 2.789 1.363 0.6003 -2.5982 -0.0735 198SOL OW 592 2.402 1.296 0.139 0.0829 0.2863 -0.4575 198SOL HW1 593 2.306 1.294 0.112 0.3730 0.7342 -1.5558 198SOL HW2 594 2.448 1.213 0.107 0.4093 0.7804 -1.2883 199SOL OW 595 1.518 0.862 0.965 -0.2412 0.1044 -0.1811 199SOL HW1 596 1.582 0.921 0.915 -0.0936 1.0077 1.0152 199SOL HW2 597 1.478 0.914 1.041 -1.1313 -0.9548 0.0947 200SOL OW 598 1.489 2.323 2.580 0.3713 -0.1005 -0.7998 200SOL HW1 599 1.553 2.280 2.644 -1.3355 -1.3594 0.1500 200SOL HW2 600 1.498 2.279 2.490 0.5950 -0.5173 -0.5777 201SOL OW 601 2.197 0.923 1.038 0.0153 -0.3933 0.1557 201SOL HW1 602 2.285 0.970 1.033 1.2655 -2.7547 -2.4096 201SOL HW2 603 2.209 0.834 1.080 -1.0067 -0.9589 -0.6999 202SOL OW 604 1.403 0.148 0.197 0.1495 0.1526 -0.0918 202SOL HW1 605 1.358 0.073 0.149 -0.1443 -1.0687 1.9977 202SOL HW2 606 1.465 0.112 0.267 -0.6544 1.8302 1.5768 203SOL OW 607 2.594 1.205 0.679 0.3709 0.4265 0.4663 203SOL HW1 608 2.508 1.231 0.636 -0.0672 -0.3874 0.8319 203SOL HW2 609 2.662 1.184 0.608 0.5316 1.8383 0.1684 204SOL OW 610 1.805 2.650 2.705 0.3969 -0.1322 -0.2175 204SOL HW1 611 1.759 2.650 2.795 1.6095 0.0473 0.4234 204SOL HW2 612 1.903 2.637 2.718 0.7397 0.9954 -1.4443 205SOL OW 613 1.332 2.693 0.130 0.4286 0.2297 0.3325 205SOL HW1 614 1.316 2.792 0.133 1.2791 0.4197 -0.8531 205SOL HW2 615 1.295 2.655 0.045 1.4683 -0.2110 0.0666 206SOL OW 616 2.044 0.950 0.347 0.3741 0.1824 -0.1447 206SOL HW1 617 1.951 0.918 0.363 0.2734 0.3823 -0.3171 206SOL HW2 618 2.106 0.872 0.337 0.2680 0.0532 0.2302 207SOL OW 619 1.987 2.758 0.581 -0.3767 0.3054 0.4468 207SOL HW1 620 2.025 2.788 0.493 -2.4639 -0.2281 -0.7209 207SOL HW2 621 2.016 2.664 0.599 2.9732 1.5105 2.1903 208SOL OW 622 2.552 2.925 0.755 -0.1632 0.3624 0.1663 208SOL HW1 623 2.479 2.948 0.691 0.0162 0.7581 0.0967 208SOL HW2 624 2.577 2.829 0.745 -1.6123 -0.1508 1.1431 209SOL OW 625 1.901 0.581 1.454 -1.1272 0.7008 0.6642 209SOL HW1 626 1.856 0.493 1.468 0.3502 -0.4564 -1.3664 209SOL HW2 627 1.895 0.607 1.357 0.1924 1.8317 0.8509 210SOL OW 628 2.376 0.234 1.029 0.8004 0.3554 -0.0816 210SOL HW1 629 2.343 0.265 0.939 1.3009 -0.4640 -0.5608 210SOL HW2 630 2.460 0.284 1.052 0.5339 0.7451 0.0442 211SOL OW 631 1.536 0.766 0.009 -0.2223 0.4405 -0.1363 211SOL HW1 632 1.490 0.805 0.089 1.9819 -1.0021 1.9760 211SOL HW2 633 1.504 0.673 3.010 0.9454 -0.0693 0.4622 212SOL OW 634 1.412 2.097 1.335 -0.3094 0.5039 -0.0700 212SOL HW1 635 1.348 2.146 1.395 -0.0809 1.0372 -0.2535 212SOL HW2 636 1.506 2.125 1.357 -0.2597 1.2198 -1.1191 213SOL OW 637 1.534 0.524 2.508 0.0807 0.6327 -0.2286 213SOL HW1 638 1.454 0.584 2.509 0.7040 1.4738 -0.2252 213SOL HW2 639 1.511 0.438 2.462 -0.2016 1.7405 -2.2535 214SOL OW 640 2.333 0.976 2.396 -0.1353 -0.2220 -0.1945 214SOL HW1 641 2.247 1.019 2.372 -1.0617 -1.3647 0.9512 214SOL HW2 642 2.328 0.939 2.489 1.1251 -1.4792 -0.5874 215SOL OW 643 2.229 0.691 1.168 0.0757 -0.0431 -0.3855 215SOL HW1 644 2.300 0.654 1.228 -0.6455 0.1857 0.6190 215SOL HW2 645 2.161 0.620 1.149 -0.4257 0.2720 0.1963 216SOL OW 646 1.451 0.896 0.224 0.3384 0.2909 0.1931 216SOL HW1 647 1.407 0.984 0.244 -0.0907 -0.1729 1.3999 216SOL HW2 648 1.449 0.839 0.306 0.9101 -0.7253 -0.4824 217SOL OW 649 2.109 0.893 2.927 -0.2416 0.5070 0.2355 217SOL HW1 650 2.061 0.967 2.879 -2.3482 -0.7425 0.3239 217SOL HW2 651 2.097 0.807 2.878 -0.8283 -0.4462 1.9643 218SOL OW 652 1.938 0.367 0.895 -0.4054 -0.1983 0.1129 218SOL HW1 653 1.890 0.453 0.875 -0.1941 -0.2498 -0.6271 218SOL HW2 654 1.893 0.292 0.847 0.7987 -0.1529 -1.1325 219SOL OW 655 2.043 2.708 1.154 0.1477 0.0162 -0.1954 219SOL HW1 656 1.960 2.759 1.133 0.4937 0.8068 0.3044 219SOL HW2 657 2.121 2.771 1.156 0.4504 -0.3677 1.2963 220SOL OW 658 2.247 1.477 0.712 0.3166 0.2955 -0.1050 220SOL HW1 659 2.154 1.480 0.674 -0.2656 0.4939 1.2862 220SOL HW2 660 2.259 1.552 0.776 0.8850 -0.6861 0.9774 221SOL OW 661 2.686 0.368 0.800 -0.2380 -0.2129 0.4513 221SOL HW1 662 2.669 0.372 0.898 -1.5078 -0.5413 0.2603 221SOL HW2 663 2.722 0.278 0.775 2.9503 0.8078 1.0019 222SOL OW 664 2.726 0.121 0.658 0.5230 0.0834 -0.3615 222SOL HW1 665 2.756 0.095 0.566 2.0509 0.2949 0.0642 222SOL HW2 666 2.689 0.041 0.705 1.9929 -0.5869 -0.3030 223SOL OW 667 2.647 0.967 0.373 -0.1271 -0.0818 -0.1028 223SOL HW1 668 2.680 1.061 0.379 -0.4791 0.0189 0.3826 223SOL HW2 669 2.608 0.940 0.461 1.5695 -1.2992 0.3254 224SOL OW 670 2.573 1.075 0.105 0.0637 0.3125 0.4330 224SOL HW1 671 2.665 1.113 0.103 0.7019 -1.0162 2.2083 224SOL HW2 672 2.563 1.015 0.184 -2.0348 -0.3549 -0.2622 225SOL OW 673 1.664 1.919 1.405 0.2610 -0.1369 0.4788 225SOL HW1 674 1.759 1.891 1.419 0.3471 -1.0309 -1.4879 225SOL HW2 675 1.662 2.000 1.345 -0.2067 0.0364 0.7246 226SOL OW 676 2.252 0.982 0.629 0.3280 0.5444 -0.0833 226SOL HW1 677 2.196 0.967 0.548 0.4585 -2.1983 0.2484 226SOL HW2 678 2.199 0.958 0.711 0.3016 2.9559 0.6971 227SOL OW 679 2.035 2.945 0.890 -0.0987 -0.6194 0.2431 227SOL HW1 680 1.941 2.914 0.883 -0.7110 0.7339 1.7903 227SOL HW2 681 2.076 2.909 0.974 0.8203 -1.2584 -0.4501 228SOL OW 682 1.884 0.876 0.091 0.6687 0.5521 0.2488 228SOL HW1 683 1.962 0.834 0.045 1.3767 2.0404 0.0292 228SOL HW2 684 1.825 0.920 0.024 -0.0524 -0.0486 0.4765 229SOL OW 685 2.252 0.895 2.670 -0.8948 0.2785 -0.0728 229SOL HW1 686 2.210 0.805 2.684 -1.9435 0.8801 0.8744 229SOL HW2 687 2.303 0.921 2.752 -0.7792 0.6437 -0.2562 230SOL OW 688 2.277 1.329 1.646 0.2168 -0.0335 -0.1378 230SOL HW1 689 2.288 1.418 1.601 2.1371 0.0019 0.2866 230SOL HW2 690 2.206 1.277 1.600 -0.5572 1.4907 -0.7534 231SOL OW 691 2.554 2.826 2.555 -0.2930 -0.3414 0.2943 231SOL HW1 692 2.529 2.730 2.564 -0.8723 -0.2336 -0.0849 231SOL HW2 693 2.504 2.880 2.622 1.3217 -0.4967 1.6911 232SOL OW 694 1.983 0.107 1.214 -0.2207 -0.5638 -0.0175 232SOL HW1 695 1.937 0.074 1.296 -1.0003 1.2029 0.2987 232SOL HW2 696 1.921 0.097 1.135 -0.5174 0.2153 0.1050 233SOL OW 697 2.175 2.539 0.952 0.2787 0.0491 0.6805 233SOL HW1 698 2.138 2.599 1.022 -0.4757 1.3679 -0.7868 233SOL HW2 699 2.132 2.559 0.864 0.5209 -2.1789 -0.0191 234SOL OW 700 1.356 2.742 2.525 -0.4651 -0.5624 -0.3506 234SOL HW1 701 1.302 2.823 2.546 0.5707 0.0561 -0.0514 234SOL HW2 702 1.353 2.724 2.426 -1.2382 -0.5646 -0.3341 235SOL OW 703 2.139 2.092 0.449 0.1263 0.3429 0.4256 235SOL HW1 704 2.060 2.056 0.499 1.5950 -2.4306 0.9611 235SOL HW2 705 2.207 2.124 0.515 0.1731 1.1326 0.0064 236SOL OW 706 2.096 0.641 2.821 0.7276 -0.8017 -0.1847 236SOL HW1 707 2.122 0.644 2.724 -0.6207 -2.7100 -0.6591 236SOL HW2 708 2.042 0.559 2.838 1.9790 -1.1698 2.4719 237SOL OW 709 1.276 0.065 2.292 0.0197 -0.6798 0.4281 237SOL HW1 710 1.357 0.014 2.263 0.7429 0.9000 -0.4715 237SOL HW2 711 1.207 0.062 2.220 0.0011 -0.5317 0.4397 238SOL OW 712 1.431 1.153 0.377 -0.3026 0.1272 0.0205 238SOL HW1 713 1.391 1.103 0.454 0.9534 0.9138 1.2444 238SOL HW2 714 1.501 1.097 0.333 0.3700 0.3916 0.7299 239SOL OW 715 1.898 0.144 0.069 0.1721 -0.1180 -0.0475 239SOL HW1 716 1.875 0.059 0.021 0.7331 -0.1195 -0.3274 239SOL HW2 717 1.987 0.176 0.037 0.2744 0.2097 0.5613 240SOL OW 718 1.820 2.346 0.647 -0.1823 0.3743 -0.0996 240SOL HW1 719 1.756 2.284 0.691 1.4772 -1.6070 -0.3282 240SOL HW2 720 1.807 2.343 0.548 0.0014 0.2667 -0.1210 241SOL OW 721 2.635 0.327 1.103 0.2231 0.1673 0.3713 241SOL HW1 722 2.671 0.407 1.151 2.1398 -1.1526 1.2580 241SOL HW2 723 2.657 0.244 1.154 -1.4661 -0.9860 -0.6603 242SOL OW 724 2.543 2.415 0.790 -0.2961 1.0935 0.0754 242SOL HW1 725 2.485 2.389 0.868 0.0963 0.8369 0.2850 242SOL HW2 726 2.513 2.366 0.709 0.5057 -0.1374 0.4904 243SOL OW 727 2.435 0.283 1.400 -0.2793 0.1256 0.1492 243SOL HW1 728 2.420 0.307 1.496 0.3270 1.5511 -0.0801 243SOL HW2 729 2.347 0.283 1.352 -0.3918 1.2762 0.3235 244SOL OW 730 1.738 0.727 2.854 -0.1617 0.5331 -0.0699 244SOL HW1 731 1.672 0.732 2.929 0.9082 2.0283 0.8381 244SOL HW2 732 1.822 0.682 2.886 -0.8947 -2.0022 -1.4046 245SOL OW 733 1.775 0.328 1.476 -0.5940 0.1220 -0.2945 245SOL HW1 734 1.867 0.296 1.497 -0.2897 0.3866 -1.1817 245SOL HW2 735 1.724 0.341 1.561 0.4509 0.7681 0.2560 246SOL OW 736 1.658 2.951 2.899 -0.0977 0.0019 0.5826 246SOL HW1 737 1.734 2.999 2.855 -0.6306 1.6589 1.3993 246SOL HW2 738 1.575 2.962 2.844 -0.3209 0.4225 0.9922 247SOL OW 739 2.016 0.306 2.123 0.3677 0.5430 0.2366 247SOL HW1 740 1.964 0.291 2.207 0.8622 0.3981 0.5289 247SOL HW2 741 2.114 0.298 2.144 0.5350 1.3916 -0.1733 248SOL OW 742 2.201 2.936 0.288 0.1627 -0.2736 -0.3617 248SOL HW1 743 2.163 2.855 0.245 1.8027 -0.7214 -1.0402 248SOL HW2 744 2.257 2.910 0.366 -0.0668 0.2859 -0.0018 249SOL OW 745 1.273 0.394 0.162 0.2935 -0.1965 -0.1493 249SOL HW1 746 1.188 0.407 0.112 -0.9480 -0.5911 1.7293 249SOL HW2 747 1.305 0.300 0.151 0.3379 -0.1310 -0.6066 250SOL OW 748 2.658 0.576 2.068 -0.0548 -0.1242 0.2813 250SOL HW1 749 2.578 0.632 2.049 0.7748 0.4720 -1.6926 250SOL HW2 750 2.737 0.613 2.020 1.8505 0.2787 3.4144 251SOL OW 751 2.200 0.743 0.315 -0.1180 -0.0991 -0.0536 251SOL HW1 752 2.190 0.661 0.371 -0.4841 -0.9832 -1.3432 251SOL HW2 753 2.282 0.733 0.257 -0.6405 0.0573 -0.8322 252SOL OW 754 2.343 0.302 0.780 -0.1417 0.0635 0.2105 252SOL HW1 755 2.434 0.294 0.738 -1.3534 -2.0318 -2.2717 252SOL HW2 756 2.288 0.366 0.727 -0.6955 -0.1132 0.5664 253SOL OW 757 2.508 0.610 1.026 -0.2135 -0.4878 -0.3247 253SOL HW1 758 2.532 0.513 1.029 -0.3000 -0.5597 -1.3855 253SOL HW2 759 2.494 0.644 1.119 0.6424 -1.2769 0.1107 254SOL OW 760 1.749 2.973 2.477 0.1848 -0.0376 -0.1507 254SOL HW1 761 1.822 2.947 2.414 -0.1712 -0.9456 -0.1913 254SOL HW2 762 1.682 2.899 2.484 -1.3373 1.2067 -0.9710 255SOL OW 763 2.501 2.719 1.513 0.2737 0.4847 0.0147 255SOL HW1 764 2.532 2.807 1.477 0.5373 0.5267 0.3318 255SOL HW2 765 2.498 2.723 1.613 0.3247 0.1236 0.0337 256SOL OW 766 2.378 0.354 2.675 0.1807 0.1050 0.0560 256SOL HW1 767 2.413 0.396 2.758 0.0251 -0.4751 0.4212 256SOL HW2 768 2.387 0.418 2.599 1.0906 0.3407 0.3475 257SOL OW 769 2.420 2.453 1.831 0.0270 0.6008 0.2571 257SOL HW1 770 2.424 2.388 1.755 0.7803 0.1223 0.6946 257SOL HW2 771 2.430 2.546 1.795 -2.5584 0.6516 -0.5523 258SOL OW 772 2.124 0.313 0.051 0.1877 0.1253 0.1226 258SOL HW1 773 2.109 0.392 0.110 3.0579 0.5819 0.3881 258SOL HW2 774 2.119 0.341 2.971 1.3083 0.7158 0.2159 259SOL OW 775 2.194 0.536 2.072 0.0916 -0.6117 -0.9691 259SOL HW1 776 2.262 0.605 2.046 0.2999 -0.4843 -0.1319 259SOL HW2 777 2.103 0.576 2.067 0.2744 0.0760 0.4926 260SOL OW 778 1.552 0.669 1.146 0.0272 0.4188 0.1556 260SOL HW1 779 1.535 0.728 1.067 1.1870 1.5602 0.7169 260SOL HW2 780 1.558 0.726 1.229 2.2587 -0.3245 0.5676 261SOL OW 781 1.483 1.390 1.515 -0.4513 -0.0963 0.1477 261SOL HW1 782 1.454 1.485 1.513 -0.5051 -0.0953 0.9250 261SOL HW2 783 1.492 1.356 1.421 1.6065 1.2673 -0.2024 262SOL OW 784 1.989 2.671 2.470 0.0554 -0.7703 -0.3462 262SOL HW1 785 1.906 2.716 2.505 1.1913 0.2188 1.2685 262SOL HW2 786 1.985 2.573 2.491 0.1154 -0.4147 1.5194 263SOL OW 787 1.908 2.798 2.098 -0.0393 -0.7989 -0.3833 263SOL HW1 788 1.819 2.766 2.130 -1.0007 -1.5376 -3.4556 263SOL HW2 789 1.979 2.734 2.129 -0.4195 -0.0193 2.3910 264SOL OW 790 1.627 0.293 2.988 -0.3844 -0.0598 0.0828 264SOL HW1 791 1.598 0.240 2.907 -2.5457 0.2447 0.5881 264SOL HW2 792 1.624 0.234 0.053 -0.5212 0.2279 0.2893 265SOL OW 793 2.452 0.168 2.070 -0.6302 -0.1760 -0.5064 265SOL HW1 794 2.387 0.169 1.994 -2.4015 -0.2993 0.9175 265SOL HW2 795 2.421 0.233 2.140 0.3350 -0.8601 0.5829 266SOL OW 796 2.048 0.802 2.404 0.1150 -0.3379 -0.2619 266SOL HW1 797 1.961 0.754 2.406 0.1903 -0.5055 2.1453 266SOL HW2 798 2.038 0.887 2.351 -1.5549 -0.2709 0.0993 267SOL OW 799 1.565 0.505 0.808 -0.1824 0.1353 -0.2775 267SOL HW1 800 1.579 0.460 0.719 4.1468 -0.6145 0.5955 267SOL HW2 801 1.652 0.535 0.845 -1.6307 -0.5119 4.2637 268SOL OW 802 1.583 2.987 1.944 0.0176 0.0003 -0.4266 268SOL HW1 803 1.641 3.015 1.867 -0.3972 -0.1293 -0.7880 268SOL HW2 804 1.605 0.027 2.024 -0.2120 0.7814 -0.9015 269SOL OW 805 1.544 0.050 1.354 0.3746 0.1160 0.4920 269SOL HW1 806 1.501 0.068 1.443 -2.0460 0.8107 -0.7205 269SOL HW2 807 1.567 0.137 1.311 -0.0430 -0.1386 -0.2605 270SOL OW 808 2.198 0.777 1.898 0.7485 0.1399 0.2690 270SOL HW1 809 2.199 0.862 1.845 0.3761 0.1200 0.2235 270SOL HW2 810 2.107 0.735 1.891 0.5706 0.3329 1.2361 271SOL OW 811 1.740 0.853 0.676 -0.2802 0.5368 0.3220 271SOL HW1 812 1.729 0.776 0.740 -0.4017 1.5980 1.6159 271SOL HW2 813 1.680 0.839 0.597 0.0003 -0.8903 0.3290 272SOL OW 814 2.482 2.455 1.478 -0.0530 0.6078 -0.1770 272SOL HW1 815 2.494 2.440 1.380 1.2633 0.3060 0.0081 272SOL HW2 816 2.511 2.548 1.501 0.4126 0.4156 0.0340 273SOL OW 817 1.696 0.083 2.162 -0.2424 0.3181 -0.0874 273SOL HW1 818 1.673 0.166 2.212 -0.7095 -0.4687 1.0533 273SOL HW2 819 1.763 0.030 2.214 -2.1287 -1.4344 0.7165 274SOL OW 820 1.680 0.901 2.444 0.1673 -0.3265 -0.1175 274SOL HW1 821 1.603 0.919 2.383 0.2793 0.3189 -0.0708 274SOL HW2 822 1.717 0.810 2.425 1.9756 0.8880 -2.9801 275SOL OW 823 2.161 0.628 2.575 0.5102 -0.0834 0.1592 275SOL HW1 824 2.126 0.695 2.510 1.7706 1.0684 0.6388 275SOL HW2 825 2.219 0.562 2.527 0.4228 0.0065 -0.0719 276SOL OW 826 1.628 0.392 0.573 0.3076 -0.1377 0.1309 276SOL HW1 827 1.709 0.441 0.543 0.3686 1.4534 2.5499 276SOL HW2 828 1.558 0.394 0.502 0.2928 3.6462 0.0855 277SOL OW 829 1.811 1.117 2.261 -0.2488 -0.4227 -0.2096 277SOL HW1 830 1.775 1.081 2.348 -1.2265 0.5813 -0.1801 277SOL HW2 831 1.909 1.134 2.271 -0.5025 0.4896 0.9876 278SOL OW 832 2.062 0.241 1.591 -0.1937 0.5891 0.0358 278SOL HW1 833 2.031 0.210 1.681 0.5002 -1.4789 -0.3706 278SOL HW2 834 2.118 0.169 1.549 -0.4414 1.5268 -2.0199 279SOL OW 835 2.603 0.439 0.389 0.1405 0.1780 0.3374 279SOL HW1 836 2.587 0.364 0.325 2.3459 -0.6748 0.6810 279SOL HW2 837 2.612 0.525 0.339 -3.8964 0.6189 0.0415 280SOL OW 838 2.712 0.243 1.452 -0.0143 -0.0314 0.0752 280SOL HW1 839 2.621 0.214 1.423 0.1943 -1.1875 0.5138 280SOL HW2 840 2.751 0.173 1.513 0.4948 1.2162 1.2322 281SOL OW 841 2.372 0.071 1.649 0.5521 -0.3876 -0.5971 281SOL HW1 842 2.353 0.169 1.648 -1.1179 -0.6815 -0.6651 281SOL HW2 843 2.286 0.020 1.641 0.5551 -1.9749 5.1385 282SOL OW 844 2.016 2.898 1.852 -0.3548 -0.1118 0.6953 282SOL HW1 845 2.022 2.998 1.861 0.9445 -0.2861 2.5575 282SOL HW2 846 2.004 2.858 1.943 -0.5713 -1.6756 0.0025 283SOL OW 847 1.866 0.561 0.525 -0.2225 -0.1545 -0.1620 283SOL HW1 848 1.847 0.627 0.451 -0.9252 -0.5710 -0.3615 283SOL HW2 849 1.959 0.525 0.514 -0.1100 0.2279 -0.4997 284SOL OW 850 2.514 2.956 1.353 -0.2848 0.0288 0.5900 284SOL HW1 851 2.562 2.947 1.265 -0.5428 -0.7084 0.5208 284SOL HW2 852 2.474 0.032 1.359 0.0977 0.2328 0.1236 285SOL OW 853 1.743 1.278 0.814 -0.5613 -0.3022 -0.4555 285SOL HW1 854 1.840 1.256 0.819 -0.1659 1.4513 0.3614 285SOL HW2 855 1.731 1.363 0.762 -1.1386 2.0021 3.0757 286SOL OW 856 1.679 0.246 1.221 0.3226 -0.2889 0.1690 286SOL HW1 857 1.717 0.311 1.288 1.7895 -0.5348 -0.3763 286SOL HW2 858 1.605 0.289 1.170 1.4946 1.1045 -0.4180 287SOL OW 859 2.308 0.148 0.170 0.0114 0.0067 0.0144 287SOL HW1 860 2.272 0.068 0.218 -0.1492 -0.3023 -0.6232 287SOL HW2 861 2.233 0.209 0.147 0.2759 1.1302 1.8897 288SOL OW 862 1.945 2.143 2.328 0.4469 0.1372 0.3579 288SOL HW1 863 1.935 2.145 2.229 0.5912 1.1248 0.3560 288SOL HW2 864 1.872 2.088 2.368 -0.5977 1.0964 -0.1805 289SOL OW 865 1.565 2.231 2.281 0.1431 0.4047 -0.2048 289SOL HW1 866 1.605 2.319 2.254 1.5209 -0.2238 -0.2895 289SOL HW2 867 1.520 2.189 2.202 -1.3716 1.4311 0.0533 290SOL OW 868 1.651 0.372 2.233 0.0298 0.4714 0.4461 290SOL HW1 869 1.656 0.446 2.165 -0.6621 -0.4318 -0.6268 290SOL HW2 870 1.743 0.335 2.248 0.1255 0.2838 -0.4826 291SOL OW 871 2.607 2.945 1.938 0.2172 -0.2065 -0.4034 291SOL HW1 872 2.677 2.914 2.002 -1.0767 -1.5883 0.4403 291SOL HW2 873 2.553 0.002 1.981 0.5888 0.2629 -0.7211 292SOL OW 874 1.753 0.999 2.032 0.4284 -0.7547 -0.4726 292SOL HW1 875 1.758 1.058 2.112 -2.0054 0.4919 -1.1510 292SOL HW2 876 1.683 0.929 2.047 -1.2886 0.5259 -2.0513 293SOL OW 877 1.949 0.781 0.983 0.5702 -0.3359 -0.2598 293SOL HW1 878 2.029 0.836 1.004 -0.9681 1.8220 0.3952 293SOL HW2 879 1.916 0.736 1.066 -0.2358 0.7428 0.0306 294SOL OW 880 2.513 0.264 0.555 -0.5094 -0.1172 -0.1683 294SOL HW1 881 2.549 0.315 0.477 -0.4989 -2.7506 -2.0034 294SOL HW2 882 2.589 0.220 0.603 -0.6683 0.1961 0.3798 295SOL OW 883 2.470 0.624 1.305 0.0982 0.0224 -0.5106 295SOL HW1 884 2.556 0.573 1.302 -0.7552 -1.5490 0.4616 295SOL HW2 885 2.446 0.643 1.400 -0.0188 1.5690 -0.8266 296SOL OW 886 2.078 2.972 2.851 0.0280 -0.3250 -0.0614 296SOL HW1 887 2.152 2.913 2.882 -0.5015 -0.3042 1.3104 296SOL HW2 888 2.054 2.950 2.757 1.4383 -0.6576 -0.3604 297SOL OW 889 1.952 1.135 2.812 0.2494 -0.6514 0.3186 297SOL HW1 890 1.900 1.063 2.765 -1.1643 0.0591 0.7568 297SOL HW2 891 1.891 1.187 2.872 1.6398 -0.3259 1.5097 298SOL OW 892 1.725 2.724 0.852 -0.6579 0.4140 0.1277 298SOL HW1 893 1.770 2.757 0.934 1.6600 -0.1388 -0.8398 298SOL HW2 894 1.683 2.636 0.870 0.6896 -0.1774 0.5063 299SOL OW 895 2.213 2.525 1.442 -0.3237 -0.0655 0.2962 299SOL HW1 896 2.215 2.622 1.417 -0.3947 0.4377 2.1039 299SOL HW2 897 2.303 2.484 1.426 -0.4228 0.1739 -0.9118 300SOL OW 898 2.268 2.300 0.229 0.0024 0.6178 0.3919 300SOL HW1 899 2.367 2.302 0.220 0.0582 -0.9804 0.2484 300SOL HW2 900 2.239 2.208 0.256 -1.5222 0.7233 -0.7269 301SOL OW 901 2.447 2.974 3.009 0.3652 0.6467 0.3530 301SOL HW1 902 2.398 0.022 0.054 0.0376 -0.6686 1.5270 301SOL HW2 903 2.514 2.923 0.048 1.9701 1.3057 -0.9317 302SOL OW 904 1.789 1.251 0.042 -0.3259 -0.5966 0.1869 302SOL HW1 905 1.746 1.161 0.048 -1.0985 -0.2790 -0.3603 302SOL HW2 906 1.829 1.275 0.130 -0.1401 -1.4580 0.3472 303SOL OW 907 2.621 1.023 0.906 0.1663 0.2226 0.1312 303SOL HW1 908 2.631 0.930 0.870 1.3158 0.2984 0.2015 303SOL HW2 909 2.628 1.089 0.832 -0.7888 0.2618 0.0622 304SOL OW 910 2.027 2.395 0.002 -0.7289 -0.5950 -0.3069 304SOL HW1 911 1.993 2.483 0.034 -0.8830 0.0908 -2.2029 304SOL HW2 912 2.101 2.364 0.061 -0.6208 0.8386 0.3520 305SOL OW 913 2.567 2.780 0.190 0.3246 0.6434 -0.0683 305SOL HW1 914 2.505 2.792 0.267 -1.2330 1.2515 -1.3592 305SOL HW2 915 2.592 2.684 0.182 -4.3418 -0.6874 -2.2556 306SOL OW 916 1.924 2.596 1.513 0.2842 -0.1173 -0.1345 306SOL HW1 917 1.881 2.577 1.601 -1.4909 -1.0063 -1.1329 306SOL HW2 918 2.012 2.549 1.507 0.9810 0.8559 1.5453 307SOL OW 919 2.341 0.361 2.219 -0.2898 0.3245 0.1280 307SOL HW1 920 2.360 0.396 2.311 -0.9660 -0.1334 0.4498 307SOL HW2 921 2.293 0.431 2.166 -1.9239 -0.1888 0.8723 308SOL OW 922 1.271 2.517 2.690 0.1724 0.4291 -0.9333 308SOL HW1 923 1.324 2.432 2.693 -1.6227 -0.7586 -1.4660 308SOL HW2 924 1.291 2.565 2.604 0.6918 0.2102 -0.9407 309SOL OW 925 2.693 0.886 1.364 -0.2352 0.6274 0.0086 309SOL HW1 926 2.721 0.958 1.300 0.3133 -1.9046 -2.8317 309SOL HW2 927 2.594 0.870 1.355 -0.0331 -0.2301 -0.8110 310SOL OW 928 2.211 1.271 0.970 0.2352 0.0687 0.2449 310SOL HW1 929 2.189 1.257 1.067 0.3489 0.7250 0.3666 310SOL HW2 930 2.310 1.261 0.957 0.4037 1.3972 0.4487 311SOL OW 931 2.244 1.399 2.166 0.0507 0.0552 -0.2220 311SOL HW1 932 2.244 1.443 2.076 -2.4050 -2.4429 -1.5844 311SOL HW2 933 2.172 1.439 2.223 0.9027 0.8999 0.2986 312SOL OW 934 1.519 2.354 1.631 -0.3251 0.3613 0.2894 312SOL HW1 935 1.491 2.267 1.671 1.2856 0.1653 1.0617 312SOL HW2 936 1.473 2.367 1.543 1.7053 -2.7741 -1.4364 313SOL OW 937 2.307 2.898 1.893 -0.6514 0.3616 -0.1397 313SOL HW1 938 2.217 2.882 1.852 -0.2254 0.3471 -1.0735 313SOL HW2 939 2.358 2.964 1.838 -1.1841 2.6609 1.9542 314SOL OW 940 2.411 1.977 0.681 -0.0299 0.2625 0.0125 314SOL HW1 941 2.378 1.906 0.618 0.0994 1.1400 -1.0757 314SOL HW2 942 2.345 1.991 0.754 1.8512 -4.1512 2.9878 315SOL OW 943 1.611 1.224 1.285 -0.2016 -0.0243 -0.2728 315SOL HW1 944 1.677 1.186 1.220 0.4249 0.6317 -0.0202 315SOL HW2 945 1.618 1.175 1.372 -0.2839 -0.1746 -0.3496 316SOL OW 946 1.940 1.307 1.667 0.2709 0.0601 0.2568 316SOL HW1 947 1.983 1.327 1.579 0.0833 1.3669 0.4442 316SOL HW2 948 1.908 1.212 1.668 0.1959 0.0568 -1.1134 317SOL OW 949 2.158 2.957 1.541 0.0908 -0.3862 -0.5097 317SOL HW1 950 2.192 2.921 1.454 0.1338 -2.3431 0.2751 317SOL HW2 951 2.076 2.907 1.567 0.5681 -0.4152 0.9976 318SOL OW 952 2.156 1.645 2.596 -0.2433 -0.1184 0.0552 318SOL HW1 953 2.071 1.633 2.648 0.0118 0.5643 0.6517 318SOL HW2 954 2.193 1.556 2.571 -0.7219 -0.4435 0.4794 319SOL OW 955 2.531 1.645 2.403 0.1818 -0.3975 0.5973 319SOL HW1 956 2.627 1.641 2.374 0.0991 0.0775 0.2386 319SOL HW2 957 2.490 1.554 2.393 0.3183 -0.3781 -0.2358 320SOL OW 958 2.484 0.550 1.791 -0.2194 0.3526 -0.3875 320SOL HW1 959 2.569 0.557 1.738 0.5793 -0.7787 0.6950 320SOL HW2 960 2.486 0.616 1.866 -0.4878 0.6031 -0.5973 321SOL OW 961 2.438 1.211 1.919 -0.3850 0.3047 0.0505 321SOL HW1 962 2.474 1.271 1.990 0.3844 0.8855 -0.8078 321SOL HW2 963 2.390 1.265 1.850 -1.5368 -0.3030 0.3574 322SOL OW 964 2.023 0.142 1.856 -0.4554 -0.4156 -0.4618 322SOL HW1 965 1.979 0.181 1.936 0.0578 -1.0058 0.1232 322SOL HW2 966 2.118 0.175 1.851 -0.1449 -1.2340 -0.1923 323SOL OW 967 2.052 1.205 0.759 -0.5312 0.1518 0.3887 323SOL HW1 968 2.049 1.105 0.767 0.0530 -0.0803 -1.6344 323SOL HW2 969 2.119 1.242 0.823 -0.7419 -0.7526 1.1487 324SOL OW 970 2.554 1.530 0.724 0.4801 0.5111 0.1256 324SOL HW1 971 2.462 1.492 0.729 0.7570 -0.0427 1.2368 324SOL HW2 972 2.622 1.456 0.728 0.9920 0.9874 0.4773 325SOL OW 973 1.769 2.608 2.271 -0.3301 0.3355 0.1666 325SOL HW1 974 1.693 2.567 2.222 0.4342 -1.2037 0.2343 325SOL HW2 975 1.734 2.662 2.348 -1.2982 -1.7617 1.2523 326SOL OW 976 2.854 0.672 1.475 -0.2242 0.3449 -0.2610 326SOL HW1 977 2.816 0.756 1.437 0.4419 0.6103 -0.3536 326SOL HW2 978 2.953 0.682 1.486 -0.5378 0.8375 2.9377 327SOL OW 979 1.766 2.350 1.041 0.5438 0.7261 0.2282 327SOL HW1 980 1.829 2.414 1.085 0.6278 1.5569 -1.0354 327SOL HW2 981 1.672 2.385 1.048 0.5159 0.6880 0.0428 328SOL OW 982 1.390 0.020 2.792 -0.5346 -0.4574 -0.3187 328SOL HW1 983 1.338 3.006 2.711 1.6658 -1.4337 -1.4689 328SOL HW2 984 1.436 0.106 2.772 -2.2105 0.8260 0.9746 329SOL OW 985 1.754 0.553 2.631 -0.0777 -0.0421 -0.4998 329SOL HW1 986 1.752 0.618 2.707 -1.5784 -2.2876 1.5285 329SOL HW2 987 1.664 0.550 2.588 0.1396 -0.3794 -0.9323 330SOL OW 988 1.988 2.136 1.040 -0.0691 -0.6995 0.0578 330SOL HW1 989 2.015 2.166 1.132 0.0969 -0.3819 -0.0904 330SOL HW2 990 1.927 2.204 1.000 0.3737 -0.5114 -0.3136 331SOL OW 991 1.943 1.651 1.896 0.4862 -0.0911 0.3802 331SOL HW1 992 1.863 1.597 1.872 -0.1295 1.1343 -0.4696 331SOL HW2 993 1.946 1.733 1.839 0.3509 1.7406 2.8199 332SOL OW 994 2.792 0.889 1.823 -0.7768 -0.0779 -0.6409 332SOL HW1 995 2.770 0.960 1.890 1.0434 0.1384 -0.2377 332SOL HW2 996 2.828 0.808 1.870 1.0225 0.2673 -1.3677 333SOL OW 997 2.733 3.002 0.175 0.4935 -0.3759 0.7716 333SOL HW1 998 2.799 2.976 0.104 -0.2979 -0.3213 0.0083 333SOL HW2 999 2.676 2.923 0.197 -0.0486 -0.0615 0.4893 334SOL OW 1000 2.881 0.405 1.845 0.3703 0.6213 0.0147 334SOL HW1 1001 2.957 0.341 1.837 0.7907 1.3343 -2.4525 334SOL HW2 1002 2.806 0.361 1.895 3.0072 0.6451 4.5657 335SOL OW 1003 2.173 1.040 0.123 0.1556 -0.1068 -0.0591 335SOL HW1 1004 2.112 1.015 0.197 -0.6293 1.2704 -0.2016 335SOL HW2 1005 2.166 0.973 0.049 -0.5502 -0.4276 0.2956 336SOL OW 1006 2.704 0.313 2.056 -0.0126 -0.5319 -0.4956 336SOL HW1 1007 2.619 0.261 2.046 0.1456 -1.1061 0.9044 336SOL HW2 1008 2.682 0.409 2.076 -0.3125 -0.3836 -1.4960 337SOL OW 1009 1.698 1.502 0.632 -0.1500 -0.4410 0.4053 337SOL HW1 1010 1.643 1.577 0.667 -0.7013 -0.2032 -0.9103 337SOL HW2 1011 1.650 1.458 0.556 0.3011 -1.9346 0.9488 338SOL OW 1012 2.570 0.974 2.023 -0.3627 -0.1356 -0.0394 338SOL HW1 1013 2.595 1.009 2.113 1.0238 0.4697 -0.6353 338SOL HW2 1014 2.535 1.049 1.967 2.0615 0.2822 -1.1264 339SOL OW 1015 2.312 1.829 1.920 0.1083 -0.4518 0.3623 339SOL HW1 1016 2.403 1.869 1.933 -0.1323 -0.1529 1.2079 339SOL HW2 1017 2.257 1.889 1.861 -0.0868 0.2259 1.2186 340SOL OW 1018 1.726 2.298 1.430 -0.0855 0.3734 -0.3554 340SOL HW1 1019 1.749 2.381 1.378 -1.8051 -0.5636 -2.7512 340SOL HW2 1020 1.661 2.322 1.502 0.4712 1.3175 -0.1436 341SOL OW 1021 2.422 1.996 1.064 -0.4598 0.4006 0.2269 341SOL HW1 1022 2.465 1.906 1.053 -1.3910 0.1035 -1.4897 341SOL HW2 1023 2.482 2.056 1.116 0.6169 -0.9178 0.5703 342SOL OW 1024 2.344 2.627 2.269 0.1539 0.1343 -0.9240 342SOL HW1 1025 2.389 2.633 2.357 -0.6092 0.8548 -0.5714 342SOL HW2 1026 2.334 2.718 2.229 0.5986 -0.1896 -1.8206 343SOL OW 1027 1.472 3.003 1.662 -0.1197 0.1020 0.6946 343SOL HW1 1028 1.502 2.921 1.613 0.1529 0.6194 -0.0311 343SOL HW2 1029 1.485 2.990 1.760 1.8528 0.0260 0.4702 344SOL OW 1030 1.937 1.832 1.452 0.0281 -0.1487 -0.5556 344SOL HW1 1031 1.950 1.735 1.435 0.3021 -0.4158 0.9891 344SOL HW2 1032 1.950 1.883 1.367 -0.6016 -1.4845 -1.4920 345SOL OW 1033 1.584 1.956 0.961 -0.1566 1.1328 0.6031 345SOL HW1 1034 1.625 1.928 0.874 0.1607 1.6227 0.5904 345SOL HW2 1035 1.614 1.894 1.033 -0.9821 0.2918 0.2549 346SOL OW 1036 2.622 2.668 0.776 -0.0415 -0.1777 -0.7374 346SOL HW1 1037 2.582 2.576 0.781 1.0750 -0.6384 0.2865 346SOL HW2 1038 2.706 2.671 0.830 -0.1831 1.5264 -0.5443 347SOL OW 1039 1.405 2.155 1.076 -0.0105 -0.1653 0.1992 347SOL HW1 1040 1.433 2.099 0.998 -0.1834 0.8990 -0.6487 347SOL HW2 1041 1.400 2.098 1.158 2.1592 -0.9192 -0.1238 348SOL OW 1042 1.548 0.859 2.135 0.8114 0.7722 0.0271 348SOL HW1 1043 1.527 0.930 2.201 1.3439 0.7531 0.2222 348SOL HW2 1044 1.465 0.833 2.085 -0.1743 -0.9385 2.3791 349SOL OW 1045 2.036 2.479 0.670 0.2922 0.4663 0.2734 349SOL HW1 1046 2.060 2.481 0.573 -1.3112 3.3065 -0.1592 349SOL HW2 1047 1.950 2.429 0.682 2.9838 -4.6445 1.1024 350SOL OW 1048 2.708 0.493 1.325 -0.2807 -0.5772 -0.0882 350SOL HW1 1049 2.703 0.422 1.395 1.6896 -0.8671 -0.1768 350SOL HW2 1050 2.765 0.568 1.357 -1.1592 0.3249 -0.5613 351SOL OW 1051 2.347 1.924 1.318 0.2695 0.6399 0.1268 351SOL HW1 1052 2.295 1.981 1.381 -0.6372 0.5734 -0.5497 351SOL HW2 1053 2.360 1.973 1.232 -0.8327 -0.3096 -0.5930 352SOL OW 1054 1.712 0.288 0.273 0.1564 -0.3527 0.3958 352SOL HW1 1055 1.662 0.222 0.328 1.6043 -0.9751 1.0313 352SOL HW2 1056 1.787 0.243 0.225 0.7557 0.6891 0.3014 353SOL OW 1057 1.678 2.092 1.200 0.0962 0.0913 -0.1811 353SOL HW1 1058 1.728 2.177 1.186 0.0028 0.3198 0.8205 353SOL HW2 1059 1.627 2.069 1.117 -1.2751 1.9580 0.0771 354SOL OW 1060 1.780 0.190 0.775 -0.3058 -0.7624 0.1103 354SOL HW1 1061 1.840 0.120 0.734 0.2930 -0.0644 -0.2295 354SOL HW2 1062 1.717 0.224 0.705 -0.4629 -0.8141 0.2257 355SOL OW 1063 2.443 1.855 0.034 -0.1261 0.2296 -0.5368 355SOL HW1 1064 2.400 1.813 2.969 3.2709 -1.4498 -1.6727 355SOL HW2 1065 2.483 1.943 0.008 -1.3971 1.0147 0.0901 356SOL OW 1066 1.926 1.915 2.645 0.0557 -1.0440 0.0840 356SOL HW1 1067 1.954 1.820 2.627 -0.6575 -1.4588 1.0869 356SOL HW2 1068 1.884 1.921 2.735 1.3693 0.5113 0.6396 357SOL OW 1069 2.523 2.167 2.925 -0.1168 -0.7465 0.3967 357SOL HW1 1070 2.447 2.220 2.887 1.5376 1.8983 0.5489 357SOL HW2 1071 2.559 2.106 2.855 -0.8008 -0.2112 -0.4431 358SOL OW 1072 2.353 1.582 0.142 0.1572 -0.6909 -0.2531 358SOL HW1 1073 2.386 1.491 0.119 -0.3352 -0.5174 -1.8098 358SOL HW2 1074 2.395 1.649 0.081 -1.4050 -0.2109 -0.8525 359SOL OW 1075 2.391 2.937 2.753 -0.3365 0.1275 0.1700 359SOL HW1 1076 2.328 3.000 2.706 -0.4762 0.1040 0.3257 359SOL HW2 1077 2.407 2.969 2.846 0.6698 0.6822 -0.1838 360SOL OW 1078 1.511 0.382 1.056 0.0600 1.0861 0.6546 360SOL HW1 1079 1.526 0.391 0.958 0.1840 -0.0957 0.5487 360SOL HW2 1080 1.483 0.470 1.094 -2.1521 1.0731 -0.7976 361SOL OW 1081 2.766 1.072 1.146 -0.0830 0.0492 -0.0250 361SOL HW1 1082 2.708 1.053 1.067 -0.6693 0.5982 0.2668 361SOL HW2 1083 2.813 1.159 1.132 -0.9168 0.6188 0.6370 362SOL OW 1084 2.198 1.570 1.954 -0.2708 0.2825 -0.4932 362SOL HW1 1085 2.267 1.641 1.942 0.2086 -0.0999 -0.0817 362SOL HW2 1086 2.108 1.606 1.931 -0.4086 1.7867 2.0117 363SOL OW 1087 2.295 1.878 2.368 -0.0082 -0.3444 0.2789 363SOL HW1 1088 2.353 1.801 2.394 0.4149 -0.6621 -1.4811 363SOL HW2 1089 2.259 1.863 2.276 -1.0469 0.9264 0.4459 364SOL OW 1090 2.008 1.755 2.350 0.0620 -0.6582 -0.3760 364SOL HW1 1091 2.024 1.814 2.271 1.0757 -1.0973 -0.5230 364SOL HW2 1092 2.073 1.777 2.422 -1.1795 0.0722 0.5561 365SOL OW 1093 1.934 2.027 2.059 -0.1480 0.0003 0.1010 365SOL HW1 1094 1.969 2.064 1.973 -0.9587 0.0575 -0.2145 365SOL HW2 1095 1.836 2.006 2.049 -0.3112 0.2426 1.0836 366SOL OW 1096 1.852 0.501 2.968 0.3746 1.1375 0.4226 366SOL HW1 1097 1.784 0.429 2.950 -1.4571 2.9056 -0.0581 366SOL HW2 1098 1.872 0.503 0.050 -1.8216 1.8243 0.9269 367SOL OW 1099 2.502 2.992 1.036 0.0181 0.2101 -0.1551 367SOL HW1 1100 2.547 2.952 0.956 1.4388 -0.0616 0.7340 367SOL HW2 1101 2.448 0.056 1.007 -0.1404 -0.3500 -1.4748 368SOL OW 1102 2.647 0.583 0.608 -0.1285 0.4095 -0.4646 368SOL HW1 1103 2.665 0.509 0.673 1.3040 0.9544 -0.2137 368SOL HW2 1104 2.621 0.544 0.520 0.9098 -0.4135 -0.4231 369SOL OW 1105 1.796 2.849 1.076 0.1553 0.6273 0.4510 369SOL HW1 1106 1.777 2.944 1.050 -0.3081 0.3586 -0.2425 369SOL HW2 1107 1.718 2.812 1.125 -0.4146 0.0849 -0.8034 370SOL OW 1108 2.086 2.482 0.387 -0.0319 -0.5802 0.4839 370SOL HW1 1109 2.112 2.567 0.343 -0.5611 -0.5407 0.2404 370SOL HW2 1110 2.152 2.410 0.363 -0.5050 -0.6447 -0.6578 371SOL OW 1111 1.443 0.751 0.737 -0.9240 -0.0719 0.4473 371SOL HW1 1112 1.466 0.657 0.761 -0.4683 -0.2946 -0.8084 371SOL HW2 1113 1.461 0.811 0.815 0.6775 -0.7332 0.6130 372SOL OW 1114 1.834 2.533 1.269 -0.5729 -0.5791 -0.2941 372SOL HW1 1115 1.899 2.568 1.203 -0.6649 -0.5134 -0.3504 372SOL HW2 1116 1.856 2.568 1.360 -0.9564 0.0185 -0.4298 373SOL OW 1117 2.049 1.033 1.244 0.0890 0.0550 0.0937 373SOL HW1 1118 2.125 1.030 1.178 0.1471 0.7144 0.1227 373SOL HW2 1119 2.044 0.946 1.293 1.7624 0.4759 1.1150 374SOL OW 1120 1.820 0.098 2.698 0.2503 0.1733 0.3258 374SOL HW1 1121 1.794 0.052 2.613 -1.5036 0.3073 0.7558 374SOL HW2 1122 1.876 0.178 2.677 0.4253 -0.1906 -0.6535 375SOL OW 1123 2.343 0.548 2.902 -0.2337 0.0158 -0.0187 375SOL HW1 1124 2.269 0.591 2.851 0.8041 0.3286 -1.3350 375SOL HW2 1125 2.362 0.600 2.985 -1.6870 -0.2624 0.5182 376SOL OW 1126 1.880 1.348 1.083 0.5890 -0.1688 0.4580 376SOL HW1 1127 1.955 1.352 1.149 1.8678 -0.3213 -0.9297 376SOL HW2 1128 1.845 1.254 1.079 -0.9485 0.2639 2.4197 377SOL OW 1129 2.498 2.071 0.445 -0.2758 -0.3471 -0.2047 377SOL HW1 1130 2.501 1.982 0.398 -0.4409 -0.2910 -0.3218 377SOL HW2 1131 2.453 2.060 0.533 -3.0165 0.1477 -1.4185 378SOL OW 1132 1.530 2.726 1.632 -0.6283 0.7773 -0.1638 378SOL HW1 1133 1.599 2.671 1.679 -1.9034 -0.0228 0.8428 378SOL HW2 1134 1.452 2.669 1.608 -1.9850 2.0889 0.8934 379SOL OW 1135 2.576 0.220 0.247 0.2620 0.5297 -0.2967 379SOL HW1 1136 2.485 0.207 0.208 -0.6966 1.7371 1.4288 379SOL HW2 1137 2.637 0.150 0.210 -1.4468 -0.5836 -1.1764 380SOL OW 1138 2.376 2.264 1.630 -0.3993 0.5071 0.0507 380SOL HW1 1139 2.299 2.220 1.583 -0.0934 0.2636 -0.2238 380SOL HW2 1140 2.422 2.327 1.568 1.7319 -1.8672 -0.9287 381SOL OW 1141 2.354 2.345 1.001 -0.1854 -0.3261 0.3854 381SOL HW1 1142 2.275 2.403 0.982 0.1105 -0.0333 0.0431 381SOL HW2 1143 2.332 2.250 0.978 -0.4022 -0.2302 0.1907 382SOL OW 1144 1.904 0.342 2.602 -0.0574 0.3970 0.4203 382SOL HW1 1145 1.990 0.324 2.650 0.3728 -1.5651 -0.9393 382SOL HW2 1146 1.856 0.417 2.646 1.5873 0.4825 2.1997 383SOL OW 1147 1.952 0.650 1.816 -0.9977 0.2605 -0.2943 383SOL HW1 1148 1.922 0.662 1.911 0.0986 0.1810 0.0807 383SOL HW2 1149 1.882 0.686 1.754 -2.5854 -1.3171 0.4625 384SOL OW 1150 2.863 0.664 1.931 -0.4211 -0.2496 -0.5627 384SOL HW1 1151 2.874 0.589 1.866 1.2553 -0.5757 0.0525 384SOL HW2 1152 2.950 0.682 1.976 -0.9287 1.6975 -0.2699 385SOL OW 1153 2.088 0.804 1.412 -0.1533 0.2752 -0.7246 385SOL HW1 1154 2.178 0.766 1.390 -0.4211 -1.2555 0.6867 385SOL HW2 1155 2.029 0.732 1.447 -0.6489 1.9633 2.2472 386SOL OW 1156 2.343 2.879 2.163 -0.1176 0.1850 -0.0883 386SOL HW1 1157 2.327 2.900 2.067 -0.7914 -0.5249 -0.1506 386SOL HW2 1158 2.435 2.908 2.190 1.0791 -1.8407 -1.6386 387SOL OW 1159 1.896 1.655 2.720 -0.2176 0.3117 -0.3856 387SOL HW1 1160 1.901 1.602 2.805 2.0186 -2.6328 -2.1916 387SOL HW2 1161 1.815 1.628 2.669 -1.1465 1.5242 0.3959 388SOL OW 1162 2.145 1.155 2.625 -0.4864 -0.0625 -0.6559 388SOL HW1 1163 2.074 1.169 2.693 -0.7478 1.1316 -1.1447 388SOL HW2 1164 2.175 1.060 2.627 -0.7015 -0.1159 0.8953 389SOL OW 1165 2.194 3.001 2.379 0.1204 0.2059 -0.1308 389SOL HW1 1166 2.254 0.054 2.422 -0.7059 0.9214 -0.0711 389SOL HW2 1167 2.242 2.957 2.303 1.0629 0.0341 0.5423 390SOL OW 1168 1.711 2.749 0.588 0.0920 -0.2917 0.5766 390SOL HW1 1169 1.688 2.750 0.685 -0.0295 -0.5782 0.5501 390SOL HW2 1170 1.809 2.763 0.577 0.1625 -0.6351 0.7556 391SOL OW 1171 2.724 0.189 2.311 0.4755 -0.4741 0.2625 391SOL HW1 1172 2.720 0.234 2.222 2.1092 0.2763 0.5295 391SOL HW2 1173 2.707 0.091 2.299 -0.9934 -0.1485 -0.6129 392SOL OW 1174 2.459 2.325 0.552 -0.2479 -0.4431 0.4184 392SOL HW1 1175 2.370 2.305 0.594 -0.6859 -1.9099 -1.1093 392SOL HW2 1176 2.496 2.242 0.511 1.1975 0.4506 -0.1517 393SOL OW 1177 2.028 0.960 1.640 0.7681 0.2942 -0.7155 393SOL HW1 1178 2.108 0.987 1.692 0.0928 -0.2909 0.6697 393SOL HW2 1179 2.057 0.907 1.560 1.7553 0.0517 -0.2136 394SOL OW 1180 2.013 0.939 2.135 -0.0518 -0.6971 0.0852 394SOL HW1 1181 2.095 0.995 2.120 -0.0809 -0.2689 1.4033 394SOL HW2 1182 1.935 0.984 2.091 0.4317 -1.2467 -1.4167 395SOL OW 1183 1.833 0.596 0.819 -0.2502 0.1411 0.0278 395SOL HW1 1184 1.887 0.670 0.858 -1.9431 1.2568 0.3810 395SOL HW2 1185 1.857 0.584 0.723 2.8525 -1.5809 0.9097 396SOL OW 1186 2.357 0.340 1.670 0.2403 -0.5314 0.1458 396SOL HW1 1187 2.416 0.409 1.712 0.1161 -1.0502 1.2200 396SOL HW2 1188 2.267 0.379 1.652 0.6084 -0.0114 -0.5896 397SOL OW 1189 1.843 1.336 0.296 -0.0297 0.0874 -0.1520 397SOL HW1 1190 1.920 1.398 0.283 0.7154 -0.7931 -0.0720 397SOL HW2 1191 1.857 1.283 0.380 0.1615 -1.3071 -1.0263 398SOL OW 1192 2.547 2.554 2.052 0.7359 0.0387 -0.0332 398SOL HW1 1193 2.454 2.590 2.068 -0.2396 -3.0949 2.5290 398SOL HW2 1194 2.542 2.475 1.992 1.6695 -0.4005 0.4512 399SOL OW 1195 2.661 0.072 1.653 0.2353 0.3608 -0.5204 399SOL HW1 1196 2.563 0.074 1.633 -0.4451 -1.3940 2.1478 399SOL HW2 1197 2.676 0.034 1.744 3.4613 0.0715 -1.0498 400SOL OW 1198 2.625 0.701 0.298 0.6202 0.5316 -0.1036 400SOL HW1 1199 2.589 0.778 0.350 1.9171 2.3490 -1.7491 400SOL HW2 1200 2.723 0.714 0.280 1.1321 -2.0112 0.3764 401HEX C1 1201 3.709 1.024 1.660 0.2937 -0.0598 -0.4675 401HEX C2 1202 3.738 1.112 1.782 0.3099 -0.9126 0.1534 401HEX C3 1203 3.863 1.196 1.757 -0.5824 0.5426 0.4421 401HEX C4 1204 3.899 1.304 1.860 0.0334 0.2534 0.5310 401HEX C5 1205 3.787 1.407 1.867 -0.7295 -0.5186 0.0101 401HEX C6 1206 3.783 1.492 1.740 0.3087 0.0404 0.3336 402HEX C1 1207 0.643 1.736 0.608 0.2271 0.1428 0.2752 402HEX C2 1208 0.536 1.819 0.680 -0.1991 -0.6709 0.5863 402HEX C3 1209 0.587 1.954 0.730 -0.2147 -0.6134 0.4478 402HEX C4 1210 0.476 2.016 0.816 -0.3995 0.3831 -0.4874 402HEX C5 1211 0.539 2.141 0.877 0.3704 -0.2042 -0.0600 402HEX C6 1212 0.436 2.206 0.970 0.0935 -0.6303 -0.0705 403HEX C1 1213 0.128 1.650 1.595 0.2114 -0.4426 0.0283 403HEX C2 1214 0.211 1.773 1.558 -0.2430 -0.1514 -0.0231 403HEX C3 1215 0.361 1.755 1.582 -0.3313 -0.1961 0.5004 403HEX C4 1216 0.410 1.892 1.629 0.2566 -0.0703 -0.4596 403HEX C5 1217 0.450 1.983 1.512 0.0230 0.5007 -0.0973 403HEX C6 1218 0.467 2.130 1.552 -0.0857 0.4451 0.1562 404HEX C1 1219 3.570 1.351 0.375 0.3011 0.1739 0.2130 404HEX C2 1220 3.582 1.209 0.429 0.0665 0.0917 0.0479 404HEX C3 1221 3.495 1.106 0.355 -0.1925 0.3748 -0.0412 404HEX C4 1222 3.548 1.070 0.216 -0.0408 -0.4828 0.2349 404HEX C5 1223 3.430 1.019 0.132 -0.1727 -0.1719 0.2283 404HEX C6 1224 3.353 0.896 0.180 -0.2904 -0.2150 -0.0746 405HEX C1 1225 4.446 0.859 0.026 -0.3624 0.0723 -0.0822 405HEX C2 1226 4.373 0.727 3.012 0.1604 -0.3907 0.6741 405HEX C3 1227 4.418 0.652 2.887 0.3191 0.3494 0.2842 405HEX C4 1228 4.351 0.517 2.863 0.9312 0.0966 -0.0449 405HEX C5 1229 4.410 0.393 2.930 -0.3358 -0.3967 0.1994 405HEX C6 1230 4.557 0.388 2.886 -0.0740 -0.1229 1.0304 406HEX C1 1231 3.222 1.847 0.311 -0.0457 -0.3911 0.0738 406HEX C2 1232 3.336 1.922 0.240 -0.3267 -0.1136 -0.0890 406HEX C3 1233 3.386 1.841 0.120 -0.3614 0.2930 -0.3797 406HEX C4 1234 3.468 1.718 0.160 0.3293 0.7098 -0.5016 406HEX C5 1235 3.503 1.646 0.030 0.6116 -0.0670 -0.0077 406HEX C6 1236 3.575 1.511 0.027 0.3250 -0.2278 0.2672 407HEX C1 1237 5.671 0.520 1.681 0.0729 -0.2109 0.3054 407HEX C2 1238 5.621 0.421 1.574 0.8322 -0.2124 -0.0557 407HEX C3 1239 5.606 0.488 1.437 -0.1436 0.6795 0.4729 407HEX C4 1240 5.747 0.499 1.381 -0.4236 -0.2200 -0.4322 407HEX C5 1241 5.764 0.549 1.237 0.0132 -0.0472 -0.3217 407HEX C6 1242 5.705 0.445 1.142 -0.0523 0.2110 -0.5642 408HEX C1 1243 3.009 1.402 1.803 -0.1724 0.6823 -0.3393 408HEX C2 1244 2.894 1.330 1.873 0.4109 0.4721 0.4052 408HEX C3 1245 2.809 1.426 1.956 -0.3907 0.1797 -0.0726 408HEX C4 1246 2.713 1.513 1.874 -0.4208 0.4797 0.2783 408HEX C5 1247 2.614 1.592 1.960 -0.5905 0.1321 0.4056 408HEX C6 1248 2.688 1.706 2.030 0.0133 -0.0614 0.0848 409HEX C1 1249 4.048 1.399 2.974 -0.2789 -0.0283 -0.0066 409HEX C2 1250 4.011 1.261 0.012 -0.2471 -0.0291 0.0132 409HEX C3 1251 3.983 1.253 0.163 -0.4355 0.1460 -0.0133 409HEX C4 1252 3.938 1.108 0.182 -0.1360 -0.0246 -0.5927 409HEX C5 1253 4.044 0.998 0.198 0.1638 0.2576 -0.6145 409HEX C6 1254 4.121 1.013 0.330 -0.4020 -0.6519 -0.1744 410HEX C1 1255 0.474 0.824 0.254 -0.4994 -0.3890 0.1194 410HEX C2 1256 0.333 0.767 0.241 -0.7086 0.1143 0.1247 410HEX C3 1257 0.353 0.615 0.229 -0.0996 0.1401 0.7427 410HEX C4 1258 0.211 0.560 0.216 0.2509 -0.6348 0.1035 410HEX C5 1259 0.230 0.408 0.213 -0.1119 -0.6687 -0.4073 410HEX C6 1260 0.098 0.337 0.179 -0.5228 -0.1286 0.0490 411HEX C1 1261 1.382 2.083 0.636 0.5826 0.0523 -0.4540 411HEX C2 1262 1.312 1.960 0.576 -0.5614 0.4326 0.0630 411HEX C3 1263 1.218 1.888 0.672 -0.3848 0.1020 -0.0114 411HEX C4 1264 1.290 1.808 0.781 -0.4332 -0.2597 -0.2422 411HEX C5 1265 1.384 1.711 0.711 -0.1540 0.0812 -0.3437 411HEX C6 1266 1.469 1.648 0.821 -0.3235 -0.6220 -0.6072 412HEX C1 1267 4.934 0.226 2.420 -0.5499 0.5588 0.5299 412HEX C2 1268 4.961 0.101 2.336 0.2220 0.4415 0.9394 412HEX C3 1269 4.849 3.015 2.359 0.1449 0.3681 0.2815 412HEX C4 1270 4.870 2.889 2.275 -0.2195 0.3007 0.2883 412HEX C5 1271 4.814 2.916 2.136 0.0618 -0.0724 0.1017 412HEX C6 1272 4.815 2.791 2.046 0.0244 -0.2333 0.3235 413HEX C1 1273 2.907 2.117 1.449 -0.5611 -0.5037 -0.1326 413HEX C2 1274 2.901 2.269 1.434 0.5475 -0.3967 0.3786 413HEX C3 1275 2.935 2.354 1.557 0.2736 0.6857 -0.2810 413HEX C4 1276 2.825 2.333 1.661 0.4518 0.6742 -0.0963 413HEX C5 1277 2.827 2.435 1.775 0.3625 0.4379 0.1173 413HEX C6 1278 2.957 2.408 1.851 0.1403 0.2123 0.4222 414HEX C1 1279 3.133 1.438 0.313 -0.8744 -0.3083 -0.1623 414HEX C2 1280 3.073 1.489 0.444 0.1506 -0.2030 0.2715 414HEX C3 1281 3.083 1.387 0.558 -0.1120 -0.0655 0.4186 414HEX C4 1282 2.982 1.428 0.665 0.2028 -0.1308 0.7412 414HEX C5 1283 2.936 1.309 0.749 -0.3663 -0.3850 0.0817 414HEX C6 1284 2.874 1.349 0.883 0.4360 -0.0661 0.3679 415HEX C1 1285 3.679 2.074 1.615 -0.3156 0.1541 0.0315 415HEX C2 1286 3.685 1.937 1.682 -0.9013 0.0875 -0.0553 415HEX C3 1287 3.711 1.834 1.572 0.0547 0.4732 -0.1945 415HEX C4 1288 3.840 1.867 1.496 0.0781 1.0239 0.0773 415HEX C5 1289 3.867 1.756 1.394 -0.7650 0.1403 0.7913 415HEX C6 1290 3.930 1.637 1.467 -0.0037 0.0327 -0.0205 416HEX C1 1291 0.378 2.396 1.781 -0.1076 -0.2372 0.0470 416HEX C2 1292 0.400 2.542 1.741 -0.1163 -0.2386 0.0371 416HEX C3 1293 0.262 2.605 1.722 -0.1154 -0.2728 -0.0802 416HEX C4 1294 0.247 2.738 1.649 -0.3298 0.0955 0.6287 416HEX C5 1295 0.106 2.747 1.591 -0.0515 -0.0518 -0.0761 416HEX C6 1296 0.056 2.651 1.482 -0.3162 0.3232 -0.2892 417HEX C1 1297 0.368 1.182 1.373 0.5603 0.9420 0.1248 417HEX C2 1298 0.279 1.193 1.497 0.0765 0.8644 -0.2148 417HEX C3 1299 0.162 1.288 1.470 -0.6205 0.0931 0.0562 417HEX C4 1300 0.044 1.224 1.396 -0.1323 -0.1324 -0.5345 417HEX C5 1301 5.977 1.332 1.349 0.1633 0.0646 -0.6951 417HEX C6 1302 5.885 1.275 1.241 -0.6481 -0.1037 0.0737 418HEX C1 1303 4.172 0.982 2.221 0.2093 -0.5032 0.5693 418HEX C2 1304 4.093 0.862 2.168 0.2174 -0.0679 -0.4484 418HEX C3 1305 3.944 0.896 2.158 0.1370 -0.1871 0.3607 418HEX C4 1306 3.866 0.775 2.108 0.5440 -0.4234 0.2944 418HEX C5 1307 3.843 0.668 2.215 0.4293 -0.4328 0.2606 418HEX C6 1308 3.788 0.719 2.348 0.5722 0.3554 0.0205 419HEX C1 1309 4.220 2.381 0.759 0.3414 -0.3443 0.6416 419HEX C2 1310 4.209 2.530 0.794 0.8407 -0.1013 -0.1925 419HEX C3 1311 4.215 2.568 0.943 -0.6486 -0.0881 -0.1218 419HEX C4 1312 4.200 2.719 0.958 -0.0055 -0.0645 0.3165 419HEX C5 1313 4.200 2.754 1.106 -0.7290 0.2660 0.2448 419HEX C6 1314 4.338 2.733 1.170 -0.8158 -0.3218 0.2415 420HEX C1 1315 3.582 0.356 2.469 0.2784 0.0755 -0.6939 420HEX C2 1316 3.479 0.467 2.452 0.2031 0.1419 0.1373 420HEX C3 1317 3.437 0.527 2.586 -0.1629 0.0115 0.0824 420HEX C4 1318 3.544 0.620 2.644 -0.1474 -0.1631 0.3330 420HEX C5 1319 3.486 0.700 2.761 -0.6183 -0.0710 0.0361 420HEX C6 1320 3.455 0.623 2.890 0.6042 0.2079 0.5083 421HEX C1 1321 1.181 0.911 2.076 0.0831 -0.0765 0.1078 421HEX C2 1322 1.087 1.031 2.088 -0.4192 -0.3890 -0.6109 421HEX C3 1323 1.154 1.141 2.006 -0.4046 -0.0664 -0.1720 421HEX C4 1324 1.079 1.274 2.002 -0.0378 0.1466 -0.0007 421HEX C5 1325 0.928 1.270 1.978 -0.0074 -0.1400 -0.1502 421HEX C6 1326 0.866 1.410 1.980 -0.1700 -0.2167 0.6135 422HEX C1 1327 3.674 0.654 1.565 0.3657 -0.1438 -0.0618 422HEX C2 1328 3.796 0.607 1.645 0.5109 0.0646 -0.1607 422HEX C3 1329 3.821 0.457 1.628 -0.5357 -0.0981 -0.3736 422HEX C4 1330 3.732 0.379 1.724 0.0844 -0.2852 0.0550 422HEX C5 1331 3.759 0.228 1.732 1.2757 -0.1047 -0.3345 422HEX C6 1332 3.709 0.165 1.601 0.0548 -0.2977 0.2077 423HEX C1 1333 4.938 2.539 2.555 -0.0991 -0.6599 -0.1334 423HEX C2 1334 5.074 2.553 2.485 -0.2295 0.1006 -0.2414 423HEX C3 1335 5.062 2.516 2.337 -0.0950 -0.3608 -0.1371 423HEX C4 1336 5.194 2.540 2.262 0.0401 -0.3096 0.1149 423HEX C5 1337 5.175 2.499 2.116 -0.1497 -0.3198 0.1416 423HEX C6 1338 5.314 2.512 2.053 -0.2081 0.4911 0.1680 424HEX C1 1339 5.133 0.272 1.324 -0.0871 0.5362 -0.1118 424HEX C2 1340 5.146 0.123 1.356 0.7061 0.6945 0.3221 424HEX C3 1341 5.067 0.086 1.482 0.0956 -0.1429 -0.2985 424HEX C4 1342 5.114 2.963 1.529 0.6648 0.0388 -0.3308 424HEX C5 1343 5.039 2.921 1.655 0.1046 0.2480 -0.5912 424HEX C6 1344 5.098 2.788 1.704 -0.5013 0.3294 0.3960 425HEX C1 1345 2.945 2.678 0.503 0.4025 -0.0361 -0.1053 425HEX C2 1346 2.850 2.775 0.433 0.2152 -0.1804 -0.0518 425HEX C3 1347 2.900 2.919 0.429 0.4688 -0.2552 0.4098 425HEX C4 1348 3.032 2.924 0.352 0.2645 -0.0919 0.0687 425HEX C5 1349 3.094 0.048 0.342 0.1224 -0.0196 0.1805 425HEX C6 1350 3.207 0.047 0.238 -0.1139 -0.1773 -0.0753 426HEX C1 1351 4.844 2.165 2.827 -0.0720 0.7020 -0.5077 426HEX C2 1352 4.877 2.019 2.791 -0.4371 0.4069 0.3434 426HEX C3 1353 4.827 1.915 2.892 -0.3348 -0.1444 -0.1742 426HEX C4 1354 4.926 1.798 2.900 -0.2989 -0.0853 0.2657 426HEX C5 1355 4.881 1.709 0.000 -0.0920 -0.1789 0.2740 426HEX C6 1356 4.979 1.595 0.031 0.2687 0.0505 -0.0266 427HEX C1 1357 0.024 2.485 0.769 0.1505 0.1845 -0.4445 427HEX C2 1358 5.995 2.444 0.904 0.0477 -0.5707 -0.7144 427HEX C3 1359 5.891 2.543 0.959 0.9635 0.3753 -0.6662 427HEX C4 1360 5.954 2.675 1.004 0.3019 0.4460 0.0753 427HEX C5 1361 5.853 2.781 1.049 -0.6753 -0.4295 -0.0232 427HEX C6 1362 5.767 2.841 0.938 -0.6869 -0.0357 0.1979 428HEX C1 1363 4.545 1.047 0.546 -0.0741 0.6174 0.0460 428HEX C2 1364 4.672 1.127 0.512 0.1160 0.1254 -0.4195 428HEX C3 1365 4.749 1.165 0.638 -0.1410 0.0773 -0.2458 428HEX C4 1366 4.869 1.074 0.665 -0.1213 0.0497 -0.4256 428HEX C5 1367 4.930 1.105 0.802 0.0642 -0.4383 -0.3959 428HEX C6 1368 5.080 1.080 0.788 0.3277 0.4035 0.7625 429HEX C1 1369 5.892 0.451 2.923 0.5466 0.6513 0.2872 429HEX C2 1370 5.851 0.481 2.778 -0.3767 -0.8676 0.2122 429HEX C3 1371 5.843 0.352 2.698 -0.7617 -0.5054 -0.3404 429HEX C4 1372 5.846 0.364 2.545 0.1082 0.1735 -0.2714 429HEX C5 1373 5.848 0.222 2.488 0.3242 0.0255 0.0976 429HEX C6 1374 5.854 0.238 2.336 -0.1390 -0.0682 0.0687 430HEX C1 1375 4.634 2.929 2.630 0.5067 0.2537 0.0240 430HEX C2 1376 4.580 2.787 2.609 -0.4957 0.6439 -0.0713 430HEX C3 1377 4.543 2.741 2.468 -0.3012 0.0477 0.0680 430HEX C4 1378 4.461 2.851 2.400 0.2983 0.2649 -0.3102 430HEX C5 1379 4.410 2.799 2.265 0.3330 0.5150 -0.4207 430HEX C6 1380 4.334 2.914 2.199 -0.5679 0.2533 0.1524 431HEX C1 1381 5.448 0.239 1.026 0.0993 -0.3591 0.3078 431HEX C2 1382 5.507 0.109 1.079 -0.5403 -0.7033 0.1905 431HEX C3 1383 5.537 0.118 1.229 0.0124 0.0786 0.0396 431HEX C4 1384 5.585 3.008 1.302 0.6905 -0.0460 -0.6030 431HEX C5 1385 5.597 2.996 1.454 -0.1600 -0.0730 -0.5328 431HEX C6 1386 5.658 2.863 1.501 0.3620 0.3479 0.0019 432HEX C1 1387 5.023 0.740 2.901 0.4384 0.1996 -0.3567 432HEX C2 1388 4.940 0.831 2.811 0.4490 0.0630 -0.5067 432HEX C3 1389 4.967 0.980 2.835 -1.2157 0.2798 0.1533 432HEX C4 1390 4.949 1.029 2.979 -0.1255 0.0210 0.3870 432HEX C5 1391 4.808 0.998 0.015 -0.1816 -0.1768 0.1151 432HEX C6 1392 4.796 1.066 0.151 -0.3505 -0.1631 0.0935 433HEX C1 1393 4.267 0.996 0.743 0.4848 -0.2443 -0.1303 433HEX C2 1394 4.183 0.916 0.843 -0.2994 0.4985 -0.1863 433HEX C3 1395 4.045 0.888 0.784 -0.3072 0.4598 -0.1490 433HEX C4 1396 3.950 1.007 0.802 -0.5066 0.2650 0.0933 433HEX C5 1397 3.827 0.952 0.730 -0.4254 -0.1162 0.2391 433HEX C6 1398 3.707 1.047 0.733 -0.0829 0.3328 -0.0323 434HEX C1 1399 3.406 2.087 1.329 -0.4899 0.1999 0.7250 434HEX C2 1400 3.358 1.958 1.263 0.3637 0.1876 0.1104 434HEX C3 1401 3.221 1.974 1.198 0.3164 -0.5173 0.0299 434HEX C4 1402 3.135 1.847 1.204 -0.8542 0.2069 -0.9118 434HEX C5 1403 3.187 1.752 1.097 0.1936 0.3673 -0.5579 434HEX C6 1404 3.091 1.634 1.082 0.2987 0.2103 -0.0047 435HEX C1 1405 4.208 2.940 1.405 -0.2278 -0.0527 -0.6652 435HEX C2 1406 4.231 0.069 1.359 -0.2773 0.1844 0.0484 435HEX C3 1407 4.270 0.170 1.468 0.2066 -0.0299 0.0753 435HEX C4 1408 4.140 0.225 1.529 -0.0460 -0.3007 -0.2113 435HEX C5 1409 4.182 0.343 1.617 -0.1979 -0.2823 -0.1646 435HEX C6 1410 4.231 0.467 1.542 -0.1303 -0.3224 -0.1868 436HEX C1 1411 3.767 2.433 1.813 -0.3502 -0.1143 -0.1283 436HEX C2 1412 3.846 2.500 1.701 -0.1496 0.3482 0.2866 436HEX C3 1413 3.886 2.390 1.602 -0.4782 0.0848 0.4457 436HEX C4 1414 3.934 2.442 1.466 0.3795 -0.3339 0.5862 436HEX C5 1415 3.925 2.332 1.360 -0.2636 -0.0211 0.3100 436HEX C6 1416 3.787 2.301 1.303 -0.1444 -0.3634 0.2037 437HEX C1 1417 3.673 1.891 1.102 -0.7342 0.1602 -0.5921 437HEX C2 1418 3.674 2.021 1.020 0.1227 0.4144 -0.1901 437HEX C3 1419 3.613 1.994 0.882 0.1237 1.0669 -0.3193 437HEX C4 1420 3.462 2.018 0.873 -0.1271 -0.4418 -0.4200 437HEX C5 1421 3.432 2.168 0.875 0.3371 -0.3408 -0.8390 437HEX C6 1422 3.281 2.192 0.883 0.5032 0.5052 -0.1031 438HEX C1 1423 4.728 0.979 1.572 -0.4040 0.2972 0.5613 438HEX C2 1424 4.850 1.067 1.600 -0.2591 0.2182 0.1885 438HEX C3 1425 4.908 1.128 1.473 0.1228 -0.1655 0.1740 438HEX C4 1426 4.979 1.263 1.490 -0.4098 0.1379 -0.0024 438HEX C5 1427 5.024 1.324 1.357 -0.2469 0.3716 0.1589 438HEX C6 1428 5.089 1.461 1.379 0.1611 0.0973 0.6872 439HEX C1 1429 3.446 2.716 2.014 0.2056 -0.0083 -0.6443 439HEX C2 1430 3.328 2.715 2.111 0.8996 0.1929 0.2095 439HEX C3 1431 3.279 2.857 2.142 0.2930 0.0870 -0.2513 439HEX C4 1432 3.136 2.854 2.087 0.0628 -0.2065 0.3597 439HEX C5 1433 3.047 2.977 2.108 -0.3780 -0.5095 0.2681 439HEX C6 1434 3.020 2.991 2.258 -0.4852 -0.1463 0.2170 440HEX C1 1435 0.888 1.526 2.314 0.7695 0.3263 0.7608 440HEX C2 1436 0.903 1.657 2.236 -0.1713 -0.1229 -0.1876 440HEX C3 1437 0.817 1.772 2.291 0.2757 0.2252 -0.2166 440HEX C4 1438 0.844 1.821 2.433 -0.1191 0.2017 -0.1328 440HEX C5 1439 0.768 1.950 2.467 -0.1602 0.2217 -0.3001 440HEX C6 1440 0.800 2.001 2.608 0.1274 -0.4631 -0.1146 441HEX C1 1441 4.596 2.367 1.060 0.2907 -0.3556 0.3916 441HEX C2 1442 4.690 2.466 1.129 0.1143 0.5408 -0.6309 441HEX C3 1443 4.833 2.414 1.123 -0.1281 -0.1501 -0.4410 441HEX C4 1444 4.939 2.499 1.193 -0.1093 -0.4918 -0.0440 441HEX C5 1445 5.061 2.410 1.217 -0.0193 -0.4340 -0.2766 441HEX C6 1446 5.170 2.484 1.296 -0.4663 -0.4394 0.3598 442HEX C1 1447 5.815 1.936 1.579 0.4125 -0.1935 0.1717 442HEX C2 1448 5.725 1.998 1.473 0.1444 0.0887 0.5629 442HEX C3 1449 5.612 1.897 1.449 -0.2022 0.6047 -0.0196 442HEX C4 1450 5.514 1.929 1.336 -0.4409 -0.2595 -0.0597 442HEX C5 1451 5.406 2.033 1.369 0.3608 0.5018 0.2097 442HEX C6 1452 5.359 2.101 1.240 -0.2972 -0.0424 0.1516 443HEX C1 1453 4.564 1.596 1.391 0.1067 0.0846 -0.1634 443HEX C2 1454 4.453 1.496 1.423 -0.2198 0.4790 -0.0485 443HEX C3 1455 4.332 1.579 1.465 -0.1809 0.3899 0.2474 443HEX C4 1456 4.321 1.623 1.611 -0.4724 -0.1269 0.3860 443HEX C5 1457 4.290 1.505 1.703 -0.0362 -0.4794 0.0876 443HEX C6 1458 4.248 1.544 1.845 0.3196 -0.6668 0.2434 444HEX C1 1459 0.840 2.285 1.794 0.0043 0.2795 0.0551 444HEX C2 1460 0.924 2.327 1.673 0.1237 0.2998 0.1456 444HEX C3 1461 1.005 2.456 1.686 0.3321 0.2302 -0.4085 444HEX C4 1462 1.111 2.455 1.796 -0.1504 0.2919 0.0650 444HEX C5 1463 1.172 2.594 1.815 -0.4294 0.3261 0.7428 444HEX C6 1464 1.292 2.611 1.907 0.0439 -0.2301 0.2349 445HEX C1 1465 4.625 2.097 0.807 -0.4599 -0.0880 0.1422 445HEX C2 1466 4.764 2.033 0.807 -0.2695 0.3211 -0.0180 445HEX C3 1467 4.863 2.140 0.851 0.0872 0.0818 -0.2394 445HEX C4 1468 5.008 2.093 0.832 0.2559 0.6172 -0.2869 445HEX C5 1469 5.101 2.210 0.866 0.6924 0.3963 -0.7152 445HEX C6 1470 5.238 2.144 0.885 0.2421 -0.2890 0.2938 446HEX C1 1471 4.043 1.836 1.831 0.4003 0.2720 0.0069 446HEX C2 1472 4.092 1.964 1.899 -0.4380 0.5028 0.1917 446HEX C3 1473 4.091 2.075 1.795 -0.3204 -0.1297 -0.4933 446HEX C4 1474 4.087 2.211 1.865 -0.2713 -0.0478 -0.6493 446HEX C5 1475 4.221 2.284 1.855 -0.0147 -0.3853 0.2309 446HEX C6 1476 4.224 2.406 1.947 -0.2673 -0.0617 -0.1855 447HEX C1 1477 2.804 1.504 2.677 0.0815 0.3492 -0.2252 447HEX C2 1478 2.692 1.411 2.629 0.6641 -0.5958 0.2183 447HEX C3 1479 2.702 1.275 2.699 -0.4298 -0.5684 0.4447 447HEX C4 1480 2.638 1.156 2.628 0.0146 -0.4977 -0.0817 447HEX C5 1481 2.653 1.028 2.709 0.3320 -0.0757 0.5350 447HEX C6 1482 2.788 0.957 2.700 0.5130 0.3037 0.2488 448HEX C1 1483 5.915 0.660 2.271 -0.1723 0.4579 -0.1035 448HEX C2 1484 5.777 0.702 2.221 -0.0203 0.6257 -0.3853 448HEX C3 1485 5.791 0.808 2.112 0.4082 0.3231 -0.6249 448HEX C4 1486 5.658 0.853 2.050 0.1323 -0.4962 -0.6452 448HEX C5 1487 5.680 0.962 1.944 -0.2416 0.0878 -0.1331 448HEX C6 1488 5.736 1.090 2.007 0.0154 -0.0815 -0.0133 449HEX C1 1489 4.754 1.550 1.074 0.2581 -0.4196 0.0057 449HEX C2 1490 4.763 1.542 0.921 0.1653 -0.1983 -0.0106 449HEX C3 1491 4.703 1.664 0.851 1.1160 0.3208 0.0537 449HEX C4 1492 4.715 1.639 0.700 0.1565 -0.2905 0.0689 449HEX C5 1493 4.857 1.646 0.645 0.0988 0.3047 -0.0139 449HEX C6 1494 4.860 1.598 0.500 -0.2525 0.0106 0.0754 450HEX C1 1495 1.047 1.952 1.553 0.3453 -0.2795 0.0521 450HEX C2 1496 0.954 1.845 1.610 0.1187 -0.0549 0.1059 450HEX C3 1497 0.857 1.897 1.715 -0.5388 -0.3993 -0.3210 450HEX C4 1498 0.757 1.796 1.773 -0.7483 -0.1536 -0.2482 450HEX C5 1499 0.686 1.852 1.896 0.0290 0.1107 0.0839 450HEX C6 1500 0.590 1.747 1.952 0.0451 -0.2210 -0.5073 451HEX C1 1501 4.450 1.293 0.227 -0.5520 -0.5590 0.1762 451HEX C2 1502 4.441 1.251 0.080 -0.1973 -0.3817 0.1025 451HEX C3 1503 4.513 1.346 2.999 -0.6370 -0.3516 -0.2016 451HEX C4 1504 4.466 1.337 2.854 -0.4367 0.0006 -0.2895 451HEX C5 1505 4.548 1.443 2.781 0.1619 -0.3209 -0.0919 451HEX C6 1506 4.501 1.447 2.636 0.1205 0.2662 -0.0674 452HEX C1 1507 0.612 1.132 2.769 -0.5671 0.3253 -0.0881 452HEX C2 1508 0.565 0.991 2.806 0.4965 -0.0020 0.0352 452HEX C3 1509 0.628 0.879 2.723 -0.3161 0.1317 -0.7691 452HEX C4 1510 0.553 0.745 2.730 0.1940 -0.1079 0.1773 452HEX C5 1511 0.594 0.646 2.622 0.3799 0.2391 -0.0722 452HEX C6 1512 0.745 0.628 2.607 0.2693 -0.6924 -0.1475 453HEX C1 1513 2.855 1.967 1.833 -0.4611 -0.1418 0.4219 453HEX C2 1514 2.994 1.962 1.769 0.0374 -0.2256 1.4961 453HEX C3 1515 3.038 1.840 1.689 0.3097 0.9997 -0.2658 453HEX C4 1516 3.185 1.799 1.700 0.0561 0.2434 0.3420 453HEX C5 1517 3.205 1.748 1.843 -0.1763 -0.2339 0.2082 453HEX C6 1518 3.349 1.697 1.850 -0.0263 0.2001 0.3272 454HEX C1 1519 0.117 1.127 0.050 -0.1875 -0.3336 0.2218 454HEX C2 1520 0.040 0.994 0.044 -0.3350 -0.2360 -0.0331 454HEX C3 1521 0.094 0.895 2.956 0.5117 0.2669 -0.0846 454HEX C4 1522 0.083 0.939 2.810 -0.3407 -0.0448 -0.1161 454HEX C5 1523 0.149 0.833 2.721 -0.3508 -0.4175 0.3188 454HEX C6 1524 0.139 0.884 2.577 -0.1666 0.7352 0.7022 455HEX C1 1525 4.657 1.870 2.546 -0.3869 -0.2478 -0.3393 455HEX C2 1526 4.627 1.913 2.402 0.3034 0.0540 -0.3966 455HEX C3 1527 4.617 1.798 2.302 0.8095 -0.1204 -0.2532 455HEX C4 1528 4.599 1.835 2.155 -0.3038 0.2008 -0.0451 455HEX C5 1529 4.590 1.714 2.062 -0.1160 -0.0316 0.2398 455HEX C6 1530 4.555 1.743 1.916 0.3190 0.4189 0.2207 456HEX C1 1531 1.053 0.635 1.813 0.0250 -0.1599 0.0212 456HEX C2 1532 1.075 0.628 1.662 -0.2578 -0.4176 -0.0106 456HEX C3 1533 1.111 0.762 1.597 0.2490 -0.4463 0.2041 456HEX C4 1534 1.146 0.744 1.449 0.2347 0.1768 0.1197 456HEX C5 1535 1.152 0.876 1.372 0.1224 0.2497 0.2362 456HEX C6 1536 1.159 0.860 1.220 0.7160 -0.0747 0.2969 457HEX C1 1537 0.407 2.051 2.297 0.1996 0.5516 0.3044 457HEX C2 1538 0.282 2.103 2.225 -0.1828 -0.6663 0.0650 457HEX C3 1539 0.307 2.097 2.075 -0.0422 -0.6184 0.0854 457HEX C4 1540 0.175 2.123 2.001 0.0728 -0.0386 0.0855 457HEX C5 1541 0.059 2.030 2.036 -0.2989 0.2180 -0.4586 457HEX C6 1542 0.088 1.896 1.968 -0.7865 -0.2159 0.1807 458HEX C1 1543 3.835 2.824 0.214 0.4110 -0.0016 -0.0323 458HEX C2 1544 3.886 2.902 0.335 1.3527 -0.3745 -0.1769 458HEX C3 1545 3.867 0.038 0.325 0.2153 -0.5449 -0.8582 458HEX C4 1546 3.963 0.120 0.412 -0.6488 -0.5829 0.1432 458HEX C5 1547 3.927 0.269 0.421 0.0909 -0.3843 -0.1660 458HEX C6 1548 4.007 0.335 0.534 0.3780 -0.3520 -0.3869 459HEX C1 1549 5.579 1.929 0.616 -0.0264 0.0720 0.5936 459HEX C2 1550 5.730 1.953 0.607 -0.0052 -0.3266 -0.2645 459HEX C3 1551 5.787 2.058 0.703 0.0810 -0.7712 0.1794 459HEX C4 1552 5.939 2.048 0.692 0.1017 -0.2781 -0.0177 459HEX C5 1553 6.003 1.912 0.719 -0.0336 -0.2163 0.6146 459HEX C6 1554 0.115 1.959 0.748 0.0705 -0.0135 -0.2158 460HEX C1 1555 2.695 1.294 1.457 -0.2135 -0.0984 0.9784 460HEX C2 1556 2.652 1.439 1.480 0.0793 0.1689 -0.1034 460HEX C3 1557 2.765 1.542 1.481 -0.0752 0.3448 -0.3936 460HEX C4 1558 2.713 1.686 1.478 -0.1458 0.3128 -0.7349 460HEX C5 1559 2.619 1.716 1.595 0.3284 -0.3471 -0.1773 460HEX C6 1560 2.595 1.867 1.607 0.5804 -0.2850 -0.4335 461HEX C1 1561 1.286 1.665 2.518 0.1482 -0.1553 -0.2833 461HEX C2 1562 1.209 1.533 2.519 0.8119 -0.5454 -0.1546 461HEX C3 1563 1.251 1.454 2.643 0.2415 -0.6159 -0.0066 461HEX C4 1564 1.159 1.490 2.760 0.3755 -0.4019 0.0322 461HEX C5 1565 1.238 1.556 2.874 -0.0004 0.1464 -0.0192 461HEX C6 1566 1.152 1.587 2.996 0.2739 -0.0489 0.2267 462HEX C1 1567 5.532 1.752 0.074 -0.1277 -0.1727 -0.0130 462HEX C2 1568 5.488 1.868 0.164 0.2818 0.1803 -0.2670 462HEX C3 1569 5.365 1.957 0.146 0.0607 -0.0693 -0.0053 462HEX C4 1570 5.237 1.893 0.198 0.1234 0.5030 0.8584 462HEX C5 1571 5.119 1.986 0.170 -0.1113 0.0186 0.2350 462HEX C6 1572 5.122 2.112 0.257 -0.1382 0.3456 -0.2305 463HEX C1 1573 4.948 1.326 2.178 0.0606 -0.2290 0.3446 463HEX C2 1574 4.852 1.409 2.263 0.3748 0.3979 0.0868 463HEX C3 1575 4.933 1.472 2.376 -0.3285 0.5728 0.4942 463HEX C4 1576 4.859 1.578 2.459 -0.8427 0.4558 0.1882 463HEX C5 1577 4.924 1.600 2.596 0.4794 0.4098 -0.4198 463HEX C6 1578 4.929 1.463 2.664 0.4906 0.4102 -0.4198 464HEX C1 1579 5.509 1.489 2.153 -0.0850 -0.0085 0.2231 464HEX C2 1580 5.485 1.559 2.287 -0.0325 -0.1643 0.3149 464HEX C3 1581 5.337 1.544 2.323 -0.3663 1.0098 -0.4957 464HEX C4 1582 5.307 1.588 2.467 -0.3759 -0.3279 -0.0760 464HEX C5 1583 5.382 1.496 2.564 0.1415 0.2828 0.1068 464HEX C6 1584 5.332 1.509 2.709 0.0689 -0.3279 0.1382 465HEX C1 1585 5.147 1.747 1.041 -0.0636 -0.2234 -0.1423 465HEX C2 1586 5.295 1.753 1.001 -0.1060 0.2870 -0.2383 465HEX C3 1587 5.327 1.781 0.854 0.8883 -0.6345 -0.2101 465HEX C4 1588 5.293 1.657 0.771 0.7729 -0.6346 -0.1632 465HEX C5 1589 5.306 1.677 0.620 -0.4191 -0.3869 -0.2379 465HEX C6 1590 5.193 1.773 0.581 -0.2777 -0.0054 0.2911 466HEX C1 1591 5.539 2.823 2.015 -0.0403 0.2380 -0.2776 466HEX C2 1592 5.595 2.887 1.888 -0.8058 0.0258 -0.7288 466HEX C3 1593 5.703 2.995 1.899 -0.2368 -0.6241 0.2173 466HEX C4 1594 5.643 0.109 1.953 -0.4270 -0.2863 -0.7746 466HEX C5 1595 5.754 0.214 1.963 -0.4342 -0.3305 -0.1604 466HEX C6 1596 5.704 0.347 2.018 -0.1848 -0.2662 -0.0878 467HEX C1 1597 3.377 1.310 1.891 -0.1145 0.3087 -0.0125 467HEX C2 1598 3.297 1.262 2.013 -0.4846 -0.4658 -0.5537 467HEX C3 1599 3.335 1.118 2.049 0.3438 -0.0979 0.0862 467HEX C4 1600 3.253 1.070 2.169 0.0206 0.1989 -0.0158 467HEX C5 1601 3.297 0.929 2.210 -0.1601 0.2595 0.3874 467HEX C6 1602 3.444 0.925 2.252 0.3182 -0.5219 -1.2638 468HEX C1 1603 2.934 1.948 2.570 -0.1427 0.0195 -0.3390 468HEX C2 1604 2.783 1.931 2.587 -0.1422 0.1402 -0.2163 468HEX C3 1605 2.704 1.933 2.456 -0.5991 0.1274 0.0573 468HEX C4 1606 2.684 2.075 2.404 0.0597 0.3090 0.2818 468HEX C5 1607 2.577 2.080 2.295 0.2659 0.1138 0.0721 468HEX C6 1608 2.578 2.228 2.255 0.3329 0.0358 -0.2174 469HEX C1 1609 4.288 1.134 1.866 -0.3794 0.2724 -0.5529 469HEX C2 1610 4.417 1.217 1.865 -0.3534 0.2433 0.2076 469HEX C3 1611 4.510 1.210 1.986 -0.4020 0.0851 0.2352 469HEX C4 1612 4.614 1.321 1.970 -0.6582 0.2763 -0.1066 469HEX C5 1613 4.724 1.298 1.866 -0.5574 0.6218 -0.0784 469HEX C6 1614 4.818 1.414 1.833 -0.0473 -0.0487 -1.0353 470HEX C1 1615 3.875 0.075 1.218 0.2933 -0.0251 -0.0740 470HEX C2 1616 3.776 2.976 1.198 0.3232 -0.0505 -0.0768 470HEX C3 1617 3.796 2.873 1.309 -0.0473 -0.4664 -0.3890 470HEX C4 1618 3.673 2.782 1.321 -0.0931 -0.4197 -0.4977 470HEX C5 1619 3.671 2.688 1.442 -0.5447 -0.2271 -0.3538 470HEX C6 1620 3.656 2.772 1.569 -0.1479 0.0012 -0.4566 471HEX C1 1621 3.013 0.391 2.633 -0.0619 0.2352 -0.0731 471HEX C2 1622 2.955 0.485 2.739 -0.3591 -0.0572 0.0259 471HEX C3 1623 2.950 0.403 2.868 0.0859 -0.0796 0.0304 471HEX C4 1624 2.975 0.498 2.985 -0.4656 0.4012 -0.2394 471HEX C5 1625 2.962 0.435 0.108 -0.3125 0.9936 0.0474 471HEX C6 1626 2.817 0.444 0.156 -0.3308 -0.2887 0.2690 472HEX C1 1627 5.206 2.486 0.109 -0.2551 0.6324 -0.5765 472HEX C2 1628 5.208 2.492 0.262 0.3566 0.5132 -0.5779 472HEX C3 1629 5.068 2.502 0.324 0.4545 0.6263 -0.3746 472HEX C4 1630 5.069 2.506 0.477 0.0763 -0.1002 -0.3441 472HEX C5 1631 4.928 2.542 0.524 0.1705 -0.5103 0.2661 472HEX C6 1632 4.903 2.538 0.675 -0.0966 -0.4849 0.2230 473HEX C1 1633 5.200 2.311 1.665 0.1421 -0.8397 -0.6020 473HEX C2 1634 5.296 2.192 1.684 0.2758 -0.6841 -0.2884 473HEX C3 1635 5.269 2.145 1.827 0.6160 0.0486 0.0237 473HEX C4 1636 5.363 2.036 1.880 -0.3310 -0.4521 0.7149 473HEX C5 1637 5.496 2.103 1.915 -0.4015 0.2795 -0.3490 473HEX C6 1638 5.607 2.016 1.975 -0.2475 0.4689 -0.3560 474HEX C1 1639 2.840 1.769 0.084 -0.4234 0.2767 -0.1996 474HEX C2 1640 2.852 1.922 0.085 -0.4504 0.2782 0.4212 474HEX C3 1641 2.968 1.970 3.014 0.0744 -0.1878 0.8573 474HEX C4 1642 2.967 2.122 3.002 0.1881 -0.2585 -0.1765 474HEX C5 1643 3.104 2.157 2.943 0.2487 -0.2221 -0.0165 474HEX C6 1644 3.142 2.300 2.982 0.3090 -0.2394 -0.0122 475HEX C1 1645 2.929 2.680 0.053 -1.2966 0.4229 -0.1096 475HEX C2 1646 2.910 2.625 2.927 0.1751 -0.4034 -0.0029 475HEX C3 1647 2.762 2.627 2.889 0.1394 -0.4488 0.1343 475HEX C4 1648 2.740 2.567 2.750 -0.1795 -0.4785 0.1954 475HEX C5 1649 2.732 2.416 2.771 -0.3993 -0.4488 0.3286 475HEX C6 1650 2.708 2.352 2.634 -0.1267 -0.0697 0.1013 476HEX C1 1651 4.675 2.119 1.844 -0.3294 0.0724 -0.1247 476HEX C2 1652 4.644 2.237 1.936 -0.0556 -0.1983 0.3183 476HEX C3 1653 4.770 2.292 2.003 -0.0560 0.2605 -0.0555 476HEX C4 1654 4.748 2.412 2.096 -0.3818 -0.2460 0.5226 476HEX C5 1655 4.694 2.373 2.234 -0.1962 0.2277 0.7299 476HEX C6 1656 4.776 2.277 2.320 0.5237 0.9143 0.8230 477HEX C1 1657 4.632 1.995 0.419 0.1218 -0.1501 0.4816 477HEX C2 1658 4.583 2.134 0.378 -0.0840 -0.2957 0.2291 477HEX C3 1659 4.650 2.172 0.246 0.4127 -0.2727 0.4883 477HEX C4 1660 4.589 2.304 0.198 1.0173 -0.0617 0.2934 477HEX C5 1661 4.655 2.347 0.067 0.1167 0.2865 -0.0522 477HEX C6 1662 4.602 2.463 2.998 -0.2406 0.2176 0.0761 478HEX C1 1663 1.007 2.248 0.784 -0.2154 0.1707 -0.2642 478HEX C2 1664 0.933 2.120 0.822 -0.1038 0.1075 -0.2591 478HEX C3 1665 0.964 2.047 0.953 -0.5039 -0.1624 -0.3123 478HEX C4 1666 0.881 2.123 1.057 -0.2666 0.3292 -0.4784 478HEX C5 1667 0.852 2.017 1.164 1.0852 0.6544 0.2442 478HEX C6 1668 0.787 2.066 1.293 -0.1038 0.4583 -0.2644 479HEX C1 1669 3.736 0.959 1.140 0.1510 -0.4816 0.0811 479HEX C2 1670 3.658 0.997 1.266 0.8129 -0.1789 0.4086 479HEX C3 1671 3.509 0.960 1.261 0.8134 -0.1052 -0.2404 479HEX C4 1672 3.492 0.808 1.258 -0.0360 -0.0068 -0.4606 479HEX C5 1673 3.342 0.780 1.271 -0.0418 0.0268 -0.4577 479HEX C6 1674 3.241 0.833 1.169 -0.3653 0.1166 -0.0935 480HEX C1 1675 0.737 2.666 1.891 -0.0756 -0.0668 -0.2435 480HEX C2 1676 0.787 2.753 1.776 -0.2349 -0.1893 -0.4047 480HEX C3 1677 0.704 2.738 1.648 -0.2756 0.1075 -0.4146 480HEX C4 1678 0.752 2.842 1.547 -0.1804 0.6234 0.1618 480HEX C5 1679 0.636 2.857 1.448 0.0706 -0.0282 -0.2328 480HEX C6 1680 0.659 2.962 1.339 0.3756 0.1867 0.0353 481HEX C1 1681 0.031 2.828 2.623 -0.0797 -0.1037 -0.5717 481HEX C2 1682 5.909 2.817 2.612 -0.0886 -0.1606 -0.4006 481HEX C3 1683 5.847 2.868 2.481 -0.2544 0.4684 -0.0801 481HEX C4 1684 5.702 2.821 2.467 -0.0145 -0.0779 -0.7483 481HEX C5 1685 5.695 2.668 2.467 0.4149 -0.0994 -0.1077 481HEX C6 1686 5.577 2.628 2.379 0.0973 -0.4393 0.4735 482HEX C1 1687 5.452 2.394 2.605 0.2294 -0.3542 -0.4047 482HEX C2 1688 5.392 2.366 2.742 -0.1569 -0.1936 -0.5409 482HEX C3 1689 5.314 2.235 2.760 -0.0186 -0.1944 0.0738 482HEX C4 1690 5.402 2.114 2.732 -0.1828 -0.2892 -0.0303 482HEX C5 1691 5.333 1.985 2.777 -0.2196 -0.1969 0.1761 482HEX C6 1692 5.417 1.860 2.748 -0.5262 -0.2880 -0.3168 483HEX C1 1693 3.096 2.643 2.553 -0.8141 0.1404 0.7874 483HEX C2 1694 3.072 2.492 2.566 0.0005 -0.0479 0.2073 483HEX C3 1695 3.172 2.421 2.474 -0.0460 0.1659 -0.0117 483HEX C4 1696 3.125 2.289 2.414 0.3136 0.0368 -0.0138 483HEX C5 1697 3.033 2.324 2.297 -0.1255 -0.3687 0.2069 483HEX C6 1698 2.997 2.213 2.197 0.1222 0.0473 -0.3447 484HEX C1 1699 3.484 2.552 2.740 -0.6825 -0.0330 0.1948 484HEX C2 1700 3.561 2.544 2.872 -0.4499 0.0441 0.0643 484HEX C3 1701 3.519 2.659 2.963 0.1177 0.0532 0.3215 484HEX C4 1702 3.558 2.796 2.908 -0.0658 0.0596 0.2077 484HEX C5 1703 3.518 2.899 3.014 -0.2811 0.1518 0.0390 484HEX C6 1704 3.571 0.024 2.984 0.1040 0.1177 0.5477 485HEX C1 1705 1.162 2.577 0.718 -0.0944 -0.0429 0.3848 485HEX C2 1706 1.149 2.572 0.566 0.3323 -0.0527 0.3470 485HEX C3 1707 1.035 2.653 0.505 0.2946 -0.2293 0.1835 485HEX C4 1708 1.040 2.647 0.352 0.5398 -0.1087 0.1879 485HEX C5 1709 0.914 2.713 0.298 0.2132 -0.6793 0.2503 485HEX C6 1710 0.900 2.705 0.145 -0.4456 -0.5103 0.2967 486HEX C1 1711 4.383 0.167 0.784 -0.8540 -0.4119 -0.3585 486HEX C2 1712 4.465 0.258 0.691 -0.1531 -0.3330 0.3307 486HEX C3 1713 4.372 0.340 0.602 0.3208 0.7996 0.8708 486HEX C4 1714 4.458 0.417 0.501 -0.4813 0.1671 -0.3070 486HEX C5 1715 4.382 0.524 0.423 -0.5528 -0.1769 -0.7211 486HEX C6 1716 4.349 0.635 0.524 -0.2404 -0.4694 -0.2918 487HEX C1 1717 4.160 0.709 1.851 0.2882 -0.5587 0.5464 487HEX C2 1718 4.299 0.775 1.851 -0.1262 0.3413 -0.1358 487HEX C3 1719 4.393 0.690 1.936 -0.2835 0.2794 -0.0226 487HEX C4 1720 4.539 0.728 1.910 -0.0690 0.0325 0.7975 487HEX C5 1721 4.593 0.837 2.002 -0.0719 0.3037 0.4782 487HEX C6 1722 4.744 0.854 1.981 -0.1037 0.1471 0.1193 488HEX C1 1723 4.070 2.170 0.495 0.6404 0.0042 0.1579 488HEX C2 1724 4.011 2.071 0.595 -0.0218 0.2644 0.0329 488HEX C3 1725 3.875 2.026 0.542 -0.1438 0.3634 0.2591 488HEX C4 1726 3.828 1.892 0.600 -0.2009 0.3510 0.1847 488HEX C5 1727 3.685 1.865 0.552 -0.2398 0.2726 0.3405 488HEX C6 1728 3.677 1.725 0.491 -0.7873 0.4628 -0.0296 489HEX C1 1729 3.310 2.278 1.591 0.9207 -0.6022 -0.3501 489HEX C2 1730 3.362 2.321 1.728 -0.4184 -0.2500 0.0580 489HEX C3 1731 3.373 2.194 1.813 0.1288 -0.0262 0.3223 489HEX C4 1732 3.422 2.226 1.955 0.1025 0.0816 0.3071 489HEX C5 1733 3.358 2.123 2.048 -0.0255 -0.1800 -0.0663 489HEX C6 1734 3.427 2.139 2.184 -0.1817 -0.2353 0.0194 490HEX C1 1735 4.174 2.177 1.057 0.1372 0.1850 0.0260 490HEX C2 1736 4.227 2.034 1.046 -0.1999 0.0824 -0.3049 490HEX C3 1737 4.347 2.016 1.140 -0.2572 0.5860 -0.1304 490HEX C4 1738 4.306 2.023 1.287 0.0369 0.1594 -0.0245 490HEX C5 1739 4.421 1.997 1.384 -0.0640 -0.5150 -0.0809 490HEX C6 1740 4.355 2.019 1.521 0.0319 -0.6130 -0.0192 491HEX C1 1741 1.158 2.040 2.012 0.5767 -0.1062 -0.5406 491HEX C2 1742 1.266 1.931 2.022 0.5557 -0.0829 -0.0812 491HEX C3 1743 1.264 1.839 1.900 0.2115 0.3799 -0.4286 491HEX C4 1744 1.361 1.725 1.931 0.5468 0.8130 0.1550 491HEX C5 1745 1.328 1.596 1.855 0.6388 0.7863 0.1599 491HEX C6 1746 1.446 1.500 1.868 -0.1359 -0.1205 0.5681 492HEX C1 1747 0.038 2.815 1.975 -0.3708 0.5100 0.3508 492HEX C2 1748 6.002 2.746 2.094 -0.2033 0.1690 0.2462 492HEX C3 1749 5.969 2.605 2.043 0.1430 0.1309 0.1231 492HEX C4 1750 5.857 2.536 2.121 0.0484 0.3692 0.2015 492HEX C5 1751 5.836 2.394 2.067 -0.6618 0.2906 0.6731 492HEX C6 1752 5.761 2.391 1.934 -0.1557 -0.4011 0.3939 493HEX C1 1753 5.333 2.142 2.302 -0.0922 0.1391 -0.1783 493HEX C2 1754 5.250 2.016 2.279 0.0902 -0.0776 0.3185 493HEX C3 1755 5.109 2.054 2.234 0.4238 -0.1149 -0.7880 493HEX C4 1756 5.023 1.929 2.218 0.3486 -0.1226 -0.3173 493HEX C5 1757 5.072 1.837 2.106 0.2342 -0.2450 -0.2674 493HEX C6 1758 4.964 1.734 2.073 -0.2949 0.1531 0.2083 494HEX C1 1759 3.152 0.411 2.148 -0.3976 -0.7089 0.8719 494HEX C2 1760 3.259 0.320 2.089 0.0656 0.2280 0.2408 494HEX C3 1761 3.239 0.304 1.938 -0.0839 0.2952 0.2537 494HEX C4 1762 3.347 0.239 1.851 -0.0284 0.2392 0.3642 494HEX C5 1763 3.305 0.092 1.839 0.1553 0.2425 -0.3414 494HEX C6 1764 3.394 0.001 1.755 -0.3413 -0.4821 -0.0910 495HEX C1 1765 0.175 0.969 2.141 0.3347 0.2705 0.1168 495HEX C2 1766 0.283 0.899 2.223 -0.2089 -0.2794 0.3735 495HEX C3 1767 0.405 0.987 2.254 -0.4547 0.1282 0.1957 495HEX C4 1768 0.521 0.908 2.315 -0.2586 0.5527 0.3696 495HEX C5 1769 0.626 1.009 2.363 0.1393 0.2805 0.0755 495HEX C6 1770 0.712 1.072 2.253 0.5192 -0.4038 -0.0273 496HEX C1 1771 3.218 1.121 0.982 -0.0093 0.3831 -0.8998 496HEX C2 1772 3.356 1.117 0.915 -0.0167 -0.4240 -0.8727 496HEX C3 1773 3.396 1.231 0.822 -0.0123 0.4257 0.1567 496HEX C4 1774 3.396 1.374 0.878 0.3126 0.2526 0.6022 496HEX C5 1775 3.445 1.480 0.780 -0.1991 0.1309 0.2064 496HEX C6 1776 3.456 1.612 0.858 0.4729 0.4020 -0.3305 497HEX C1 1777 5.455 0.742 0.747 -0.4891 0.4980 0.4350 497HEX C2 1778 5.387 0.643 0.842 -0.6426 -0.3183 -0.5069 497HEX C3 1779 5.271 0.700 0.924 -0.0718 0.3183 -0.1317 497HEX C4 1780 5.322 0.796 1.033 -0.7598 0.6494 -0.0964 497HEX C5 1781 5.220 0.799 1.147 -0.7213 -0.1828 -0.0278 497HEX C6 1782 5.204 0.670 1.227 -0.1564 -0.2528 -0.0179 498HEX C1 1783 5.200 2.851 1.036 -0.3204 0.2334 -0.5241 498HEX C2 1784 5.327 2.770 1.012 -0.4424 0.0799 -0.6498 498HEX C3 1785 5.292 2.645 0.931 -0.5489 -0.3252 0.0176 498HEX C4 1786 5.407 2.544 0.933 -0.3975 -0.1463 0.5631 498HEX C5 1787 5.388 2.457 0.809 -0.0740 -0.1614 0.5225 498HEX C6 1788 5.508 2.367 0.781 -0.5897 -0.5187 -0.6265 499HEX C1 1789 1.050 2.762 1.178 0.0854 -0.2142 0.0860 499HEX C2 1790 1.059 2.910 1.220 0.3173 -0.2491 0.1632 499HEX C3 1791 1.112 2.930 1.362 -0.1955 0.2488 0.2871 499HEX C4 1792 1.056 0.051 1.404 0.0559 0.4454 -0.0111 499HEX C5 1793 1.103 0.180 1.337 -0.4836 0.2932 -0.6964 499HEX C6 1794 1.042 0.308 1.396 -0.4938 -0.1692 0.3238 500HEX C1 1795 2.992 0.692 2.381 0.1730 0.2031 -0.0998 500HEX C2 1796 2.876 0.730 2.289 -0.3008 -0.1939 0.3241 500HEX C3 1797 2.909 0.854 2.205 0.5653 -0.4622 0.2515 500HEX C4 1798 2.868 0.973 2.292 -0.1294 0.0027 -0.6931 500HEX C5 1799 2.898 1.103 2.217 -0.9617 0.1635 -0.7575 500HEX C6 1800 2.880 1.220 2.314 0.5547 -0.3688 0.1986 501HEX C1 1801 3.544 1.477 1.385 0.0963 -0.3156 0.0122 501HEX C2 1802 3.525 1.385 1.505 -0.5060 -0.3701 -0.1217 501HEX C3 1803 3.375 1.389 1.537 -0.3652 -0.1726 0.5291 501HEX C4 1804 3.284 1.340 1.424 0.2541 0.0923 -0.0888 501HEX C5 1805 3.139 1.383 1.445 0.3318 0.3161 -0.0006 501HEX C6 1806 3.055 1.346 1.322 -0.0897 0.7083 0.1652 502HEX C1 1807 5.460 2.570 1.575 0.4207 -0.3514 0.1767 502HEX C2 1808 5.522 2.450 1.503 0.3494 -0.3646 0.1372 502HEX C3 1809 5.642 2.495 1.418 -0.1181 0.3923 -0.1358 502HEX C4 1810 5.715 2.382 1.346 0.0819 0.3448 0.1402 502HEX C5 1811 5.655 2.314 1.223 0.0958 -0.4281 0.5534 502HEX C6 1812 5.748 2.225 1.140 0.2830 0.6076 -0.3804 503HEX C1 1813 2.778 2.666 1.268 0.1865 -0.0670 -0.1793 503HEX C2 1814 2.853 2.613 1.146 0.1174 0.0903 -0.2908 503HEX C3 1815 2.925 2.730 1.078 -0.0716 0.3240 -0.0890 503HEX C4 1816 2.835 2.812 0.984 0.0502 0.0532 -0.4434 503HEX C5 1817 2.913 2.925 0.917 0.2962 0.3752 0.3742 503HEX C6 1818 2.953 0.032 1.000 -0.1456 0.6946 0.1216 504HEX C1 1819 5.521 2.712 0.075 -0.6120 0.3102 -0.1510 504HEX C2 1820 5.542 2.715 2.939 0.2917 0.1447 -0.0350 504HEX C3 1821 5.641 2.605 2.901 -0.2705 -0.3293 -0.1430 504HEX C4 1822 5.783 2.632 2.950 -0.4536 -0.1810 0.3059 504HEX C5 1823 5.890 2.556 2.873 0.0070 0.0397 0.7178 504HEX C6 1824 6.031 2.589 2.924 0.2073 -0.5024 0.5314 505HEX C1 1825 5.381 0.277 0.599 -0.1780 -0.2381 -0.2823 505HEX C2 1826 5.323 0.338 0.471 -0.0347 0.3626 -0.0643 505HEX C3 1827 5.402 0.457 0.416 -0.0427 0.5606 0.3502 505HEX C4 1828 5.384 0.466 0.265 0.0461 0.0754 0.3070 505HEX C5 1829 5.485 0.562 0.200 -0.5358 0.1352 -0.5257 505HEX C6 1830 5.626 0.504 0.188 -0.6163 -0.1591 -0.0851 506HEX C1 1831 3.906 1.310 1.272 -0.1673 0.4333 0.5344 506HEX C2 1832 4.033 1.313 1.359 0.1099 -0.1394 0.1581 506HEX C3 1833 4.140 1.222 1.297 0.5007 0.4577 -0.0544 506HEX C4 1834 4.110 1.072 1.300 -0.2182 0.5971 0.0505 506HEX C5 1835 4.086 0.999 1.432 -0.7240 0.2288 -0.2422 506HEX C6 1836 4.212 1.013 1.518 -0.5989 -0.4089 -0.3143 507HEX C1 1837 5.729 0.904 2.812 0.3002 -0.9781 0.0511 507HEX C2 1838 5.703 0.882 2.961 -0.3586 -0.3117 0.0390 507HEX C3 1839 5.573 0.959 2.989 -0.0079 0.3034 -0.0209 507HEX C4 1840 5.586 1.111 2.999 0.0078 0.3034 -0.0384 507HEX C5 1841 5.461 1.175 0.044 0.1116 -0.3662 0.9118 507HEX C6 1842 5.482 1.326 0.054 -0.1924 -0.2671 0.1348 508HEX C1 1843 4.211 2.198 2.997 0.1603 -0.0663 0.4507 508HEX C2 1844 4.221 2.061 2.931 0.4589 0.1765 -0.0175 508HEX C3 1845 4.359 2.042 2.869 0.2201 0.3362 -0.6001 508HEX C4 1846 4.437 1.967 2.976 -0.5301 0.2209 -0.1264 508HEX C5 1847 4.413 1.816 2.975 0.2845 0.0844 -0.1258 508HEX C6 1848 4.482 1.729 0.065 0.4769 0.0245 -0.3013 509HEX C1 1849 0.091 0.190 0.722 -0.1936 -0.4236 0.0520 509HEX C2 1850 5.974 0.176 0.760 -0.1345 -0.4847 0.2627 509HEX C3 1851 5.884 0.279 0.691 -0.2710 -0.7469 0.0427 509HEX C4 1852 5.880 0.273 0.539 -0.0290 0.3445 -0.0165 509HEX C5 1853 5.808 0.147 0.490 0.0396 0.1799 0.3071 509HEX C6 1854 5.746 0.145 0.350 0.1976 -0.0532 0.2392 510HEX C1 1855 3.409 2.487 0.271 -0.0553 0.0475 0.2568 510HEX C2 1856 3.307 2.406 0.351 -0.0425 -0.0086 0.2166 510HEX C3 1857 3.250 2.500 0.457 0.0738 0.0147 0.2588 510HEX C4 1858 3.339 2.502 0.582 0.2290 -0.1173 0.1495 510HEX C5 1859 3.275 2.601 0.679 0.2422 0.0427 -0.0035 510HEX C6 1860 3.350 2.611 0.812 0.5885 0.4194 -0.2232 511HEX C1 1861 0.124 2.943 0.500 -0.0440 -0.6131 0.0751 511HEX C2 1862 0.250 2.868 0.456 0.0551 -0.7961 0.6653 511HEX C3 1863 0.262 2.871 0.304 0.3800 -0.3085 0.6999 511HEX C4 1864 0.377 2.789 0.244 0.3643 0.2238 -0.0858 511HEX C5 1865 0.406 2.833 0.101 0.1156 0.5947 -0.0250 511HEX C6 1866 0.496 2.735 0.025 -0.1088 0.2244 0.1831 512HEX C1 1867 0.979 1.183 2.493 0.2400 0.0206 0.0198 512HEX C2 1868 1.032 1.081 2.594 0.1133 -0.1021 -0.0367 512HEX C3 1869 1.108 0.967 2.526 0.3634 0.0167 0.0408 512HEX C4 1870 1.153 0.862 2.628 0.1785 0.4539 0.5765 512HEX C5 1871 1.145 0.738 2.538 -0.2797 0.6268 0.3737 512HEX C6 1872 1.268 0.736 2.446 0.0264 0.2984 0.7876 513HEX C1 1873 3.333 0.439 0.288 -0.1550 -0.1875 0.1807 513HEX C2 1874 3.305 0.475 0.434 0.8019 -0.0989 0.3516 513HEX C3 1875 3.219 0.369 0.504 0.0101 0.3678 0.1010 513HEX C4 1876 3.298 0.252 0.562 0.0600 0.3159 -0.0705 513HEX C5 1877 3.322 0.238 0.713 -0.1074 -0.0425 -0.0762 513HEX C6 1878 3.181 0.240 0.772 -0.2355 0.2534 -0.3857 514HEX C1 1879 4.307 1.365 2.256 -0.3717 -0.7754 0.2161 514HEX C2 1880 4.177 1.419 2.316 -0.3781 -0.6516 0.0929 514HEX C3 1881 4.204 1.491 2.449 0.0437 0.1498 -0.4153 514HEX C4 1882 4.076 1.536 2.520 0.0492 -0.0924 -0.2491 514HEX C5 1883 4.123 1.615 2.642 0.2337 0.6538 -0.7924 514HEX C6 1884 4.002 1.651 2.730 0.7092 0.4203 -0.0308 515HEX C1 1885 4.400 0.644 2.335 0.6160 0.4047 -0.4701 515HEX C2 1886 4.480 0.662 2.464 -0.0327 -0.0638 0.0025 515HEX C3 1887 4.526 0.808 2.466 0.0872 -0.0973 -0.2728 515HEX C4 1888 4.571 0.864 2.601 -0.3333 -0.3324 -0.0308 515HEX C5 1889 4.565 1.016 2.618 0.2437 -0.3563 0.3853 515HEX C6 1890 4.644 1.098 2.516 0.0749 -0.1035 0.4565 516HEX C1 1891 3.274 1.679 2.219 0.0807 -0.2233 -0.3262 516HEX C2 1892 3.212 1.599 2.334 -0.0607 0.2612 -0.0613 516HEX C3 1893 3.304 1.619 2.455 0.0717 -0.3092 -0.0634 516HEX C4 1894 3.288 1.760 2.513 0.1808 -0.3019 -0.0505 516HEX C5 1895 3.348 1.797 2.648 0.0841 -0.0211 -0.0843 516HEX C6 1896 3.501 1.797 2.661 0.0894 -0.0599 -0.1521 517HEX C1 1897 3.781 1.818 2.201 0.0220 0.0455 -0.0856 517HEX C2 1898 3.777 1.712 2.311 0.0317 0.1896 0.0525 517HEX C3 1899 3.715 1.584 2.257 0.0648 0.1105 0.2013 517HEX C4 1900 3.685 1.480 2.366 -0.4554 -0.2040 -0.2340 517HEX C5 1901 3.607 1.359 2.315 -1.1630 0.0674 0.1991 517HEX C6 1902 3.691 1.267 2.227 -0.5055 0.1373 0.7478 518HEX C1 1903 4.749 0.046 0.090 0.2482 -0.0572 -0.4403 518HEX C2 1904 4.857 0.136 0.151 0.3779 -0.0879 -0.6255 518HEX C3 1905 4.992 0.063 0.153 0.1843 -0.4368 0.1675 518HEX C4 1906 5.103 0.164 0.178 -0.0607 -0.0673 -0.2193 518HEX C5 1907 5.240 0.099 0.160 0.0480 0.0328 0.2127 518HEX C6 1908 5.262 2.993 0.251 0.5719 -0.0134 0.0323 519HEX C1 1909 4.355 1.756 0.442 -0.8088 -0.1354 -0.5621 519HEX C2 1910 4.367 1.611 0.490 -0.0022 0.2400 0.4067 519HEX C3 1911 4.253 1.518 0.449 0.1442 0.4522 -0.5015 519HEX C4 1912 4.118 1.577 0.487 0.3689 0.6466 0.0093 519HEX C5 1913 3.994 1.496 0.446 0.5362 0.3325 0.1259 519HEX C6 1914 3.968 1.372 0.532 0.1832 0.1848 -0.1929 520HEX C1 1915 3.866 2.316 0.835 0.1027 -0.1411 -0.8174 520HEX C2 1916 3.737 2.393 0.803 0.0186 -0.2128 -0.6497 520HEX C3 1917 3.767 2.492 0.691 0.0869 0.3324 -0.1534 520HEX C4 1918 3.760 2.417 0.558 0.5761 0.0098 -0.0018 520HEX C5 1919 3.779 2.527 0.453 0.0135 0.0617 -0.0510 520HEX C6 1920 3.825 2.456 0.326 -0.1600 -0.4855 0.1875 521HEX C1 1921 5.992 2.405 0.370 0.0685 -0.0844 0.2540 521HEX C2 1922 0.081 2.326 0.422 0.1959 0.0628 0.1852 521HEX C3 1923 0.176 2.301 0.305 0.0074 -0.2234 0.0934 521HEX C4 1924 0.317 2.335 0.355 -0.0955 0.2875 0.0417 521HEX C5 1925 0.412 2.330 0.236 0.4134 0.0742 0.4536 521HEX C6 1926 0.536 2.419 0.236 0.4755 -0.0082 -0.0020 522HEX C1 1927 3.785 0.325 2.971 -0.0374 0.8714 -0.5587 522HEX C2 1928 3.841 0.416 0.066 0.1068 0.0991 0.0177 522HEX C3 1929 3.722 0.480 0.138 -0.1795 -0.3310 -0.0707 522HEX C4 1930 3.781 0.577 0.241 -0.2900 -0.1812 -0.1499 522HEX C5 1931 3.686 0.674 0.312 0.6853 0.3873 0.3969 522HEX C6 1932 3.742 0.728 0.444 -0.3519 0.5279 0.7868 523HEX C1 1933 3.854 0.660 1.254 0.1053 -0.7368 0.1047 523HEX C2 1934 3.985 0.581 1.254 0.1141 -0.7259 -0.5328 523HEX C3 1935 4.071 0.610 1.131 -0.6465 0.5457 -0.7928 523HEX C4 1936 4.183 0.507 1.116 -0.9879 -0.0703 0.7018 523HEX C5 1937 4.145 0.366 1.069 0.1031 0.0299 -0.5421 523HEX C6 1938 4.061 0.348 0.943 -0.3703 -0.2064 -0.1964 524HEX C1 1939 3.473 2.889 0.470 0.2020 -0.1439 -0.1963 524HEX C2 1940 3.584 2.888 0.576 0.1159 0.4763 -0.0957 524HEX C3 1941 3.556 2.965 0.705 -0.2962 -0.0426 0.1297 524HEX C4 1942 3.652 2.915 0.813 -0.2309 -0.2644 -0.0308 524HEX C5 1943 3.798 2.950 0.780 -0.2912 -0.0056 -0.0242 524HEX C6 1944 3.816 0.086 0.772 -0.5422 0.0646 0.6122 525HEX C1 1945 2.926 2.300 0.582 0.2961 -0.5452 -0.1790 525HEX C2 1946 2.819 2.191 0.566 -0.2109 -0.0609 -0.1272 525HEX C3 1947 2.826 2.085 0.675 0.0186 -0.3812 -0.4504 525HEX C4 1948 2.789 2.155 0.806 0.6513 -0.1606 -0.3896 525HEX C5 1949 2.809 2.064 0.927 0.6557 0.0620 -0.2201 525HEX C6 1950 2.914 2.130 1.016 0.2167 -0.1447 0.4575 526HEX C1 1951 0.272 0.448 2.858 -0.2817 0.0173 -0.0658 526HEX C2 1952 0.189 0.409 2.735 0.0890 -0.3804 -0.1912 526HEX C3 1953 0.254 0.312 2.636 0.0447 -0.2814 -0.3182 526HEX C4 1954 0.203 0.327 2.493 -0.1536 0.0227 -0.2164 526HEX C5 1955 0.237 0.460 2.426 1.0134 -0.2724 -0.2211 526HEX C6 1956 0.196 0.462 2.279 -0.4856 -0.2084 0.1891 527HEX C1 1957 0.026 0.075 1.229 0.6696 0.2484 -0.0319 527HEX C2 1958 0.101 0.078 1.363 0.5189 -0.2635 0.0661 527HEX C3 1959 0.033 0.162 1.472 0.1883 -0.1890 -0.1943 527HEX C4 1960 0.095 0.137 1.610 -0.2008 0.1595 0.0439 527HEX C5 1961 0.077 0.238 1.724 -0.7946 0.2093 -0.0925 527HEX C6 1962 0.114 0.181 1.861 0.0704 -0.4384 -0.5894 528HEX C1 1963 5.927 1.947 2.860 -0.5204 -0.3826 0.1247 528HEX C2 1964 5.801 2.026 2.894 -0.4737 -0.4585 0.4698 528HEX C3 1965 5.822 2.089 0.017 0.1503 -0.3354 0.3202 528HEX C4 1966 5.702 2.180 0.041 -0.0374 -0.4781 -0.0700 528HEX C5 1967 5.692 2.245 0.179 -0.2224 -0.0917 -0.2627 528HEX C6 1968 5.572 2.339 0.177 0.2090 0.4623 -0.6832 529HEX C1 1969 5.827 2.793 0.320 0.0427 -0.5672 0.0570 529HEX C2 1970 5.708 2.730 0.392 -0.1690 -0.2965 -0.0566 529HEX C3 1971 5.616 2.838 0.450 0.0578 -0.2856 0.2863 529HEX C4 1972 5.496 2.769 0.514 -0.6159 -0.0122 -0.6596 529HEX C5 1973 5.408 2.886 0.559 0.1637 0.3264 0.0020 529HEX C6 1974 5.289 2.859 0.651 0.2154 0.1980 0.0310 530HEX C1 1975 3.056 0.543 0.887 0.1427 -0.2177 -0.0037 530HEX C2 1976 3.195 0.599 0.920 0.1473 -0.4501 0.3839 530HEX C3 1977 3.232 0.725 0.841 0.3889 -0.5465 0.3439 530HEX C4 1978 3.274 0.696 0.697 -0.1060 0.0517 0.0764 530HEX C5 1979 3.291 0.832 0.628 -0.2077 0.4189 0.7606 530HEX C6 1980 3.162 0.886 0.566 0.0515 0.4897 0.2746 531HEX C1 1981 5.177 0.077 1.970 -0.4381 0.3313 0.4909 531HEX C2 1982 5.151 0.210 1.899 0.8158 0.5171 0.3544 531HEX C3 1983 5.013 0.262 1.940 0.5077 0.1052 -0.1433 531HEX C4 1984 4.993 0.412 1.921 -0.5246 0.0329 0.2892 531HEX C5 1985 4.872 0.463 2.000 -0.4883 -0.0555 0.4018 531HEX C6 1986 4.888 0.482 2.151 -0.3807 0.3182 0.3438 532HEX C1 1987 3.124 0.321 1.575 -0.2541 0.3977 -0.4677 532HEX C2 1988 3.030 0.203 1.600 0.5617 -0.1911 -0.1658 532HEX C3 1989 3.071 0.089 1.506 -0.2103 0.0478 -0.7962 532HEX C4 1990 2.988 2.991 1.566 -0.1340 0.3336 -0.1501 532HEX C5 1991 3.050 2.872 1.493 -0.4028 0.1025 -0.0036 532HEX C6 1992 3.004 2.730 1.526 0.7363 -0.2530 0.1149 533HEX C1 1993 0.543 2.397 2.282 0.5824 0.0208 0.2849 533HEX C2 1994 0.460 2.486 2.190 0.2568 -0.3345 0.2317 533HEX C3 1995 0.476 2.634 2.226 -0.4054 -0.2640 0.2463 533HEX C4 1996 0.412 2.729 2.125 -0.0304 -0.2313 0.0355 533HEX C5 1997 0.466 2.872 2.128 0.3658 -0.3751 -0.3109 533HEX C6 1998 0.400 2.961 2.022 -0.3177 -0.5512 -0.0375 534HEX C1 1999 3.269 0.037 2.586 0.0932 -0.0778 0.0622 534HEX C2 2000 3.212 2.990 2.713 -0.2937 -0.2308 -0.1852 534HEX C3 2001 3.081 0.046 2.749 -0.0068 0.0839 0.2513 534HEX C4 2002 2.956 2.985 2.704 0.1660 -0.1272 0.1262 534HEX C5 2003 2.818 0.037 2.709 -0.0885 -0.6560 0.2765 534HEX C6 2004 2.784 0.074 2.853 0.1737 -0.5583 0.3141 535HEX C1 2005 4.703 2.976 1.444 0.4494 -0.6572 0.1935 535HEX C2 2006 4.652 2.996 1.301 0.0242 -0.3976 0.3791 535HEX C3 2007 4.746 2.939 1.195 -0.2851 -0.0189 -0.1014 535HEX C4 2008 4.674 2.937 1.060 -0.2988 -0.7641 -0.0878 535HEX C5 2009 4.738 2.833 0.968 0.3975 -0.0943 -0.3757 535HEX C6 2010 4.641 2.791 0.857 -0.0435 -1.2304 0.4239 536HEX C1 2011 1.317 2.923 0.394 -0.5648 -0.0022 0.0952 536HEX C2 2012 1.277 3.010 0.512 0.3618 -0.0974 0.4861 536HEX C3 2013 1.351 2.970 0.640 0.4420 0.2884 0.5626 536HEX C4 2014 1.321 0.026 0.772 -0.0109 -0.0891 0.6655 536HEX C5 2015 1.408 2.991 0.888 0.3050 -0.1058 0.4242 536HEX C6 2016 1.370 2.848 0.926 -0.3727 -0.0957 -0.1977 537HEX C1 2017 4.017 3.007 2.938 0.0209 -0.4067 0.7409 537HEX C2 2018 4.157 0.024 2.884 -0.4890 0.4259 -0.0910 537HEX C3 2019 4.179 0.042 2.733 0.1912 0.1077 -0.0320 537HEX C4 2020 4.077 0.137 2.670 -0.2822 -0.3327 0.0649 537HEX C5 2021 4.068 0.276 2.734 -0.1046 -0.2447 -0.1001 537HEX C6 2022 3.966 0.357 2.653 0.0331 0.0227 -0.0062 538HEX C1 2023 0.575 0.521 2.213 -0.0433 -0.0115 0.2279 538HEX C2 2024 0.723 0.514 2.172 -0.3234 -0.0740 -0.8035 538HEX C3 2025 0.772 0.369 2.165 -0.5329 -0.1909 0.0042 538HEX C4 2026 0.759 0.290 2.295 -0.1388 0.1325 0.2427 538HEX C5 2027 0.881 0.282 2.387 0.0382 0.3289 0.0240 538HEX C6 2028 0.859 0.177 2.495 0.0512 0.1424 -0.1544 539HEX C1 2029 3.101 1.590 2.927 -0.0911 -0.0668 -0.1737 539HEX C2 2030 3.155 1.517 2.803 0.9205 0.5128 -0.0827 539HEX C3 2031 3.206 1.376 2.832 -0.1496 0.1582 0.1069 539HEX C4 2032 3.099 1.268 2.852 0.0332 -0.1499 -0.5327 539HEX C5 2033 3.155 1.129 2.883 0.1430 0.0496 0.1935 539HEX C6 2034 3.042 1.055 2.955 0.4455 -0.2737 0.3404 540HEX C1 2035 5.642 1.533 0.398 0.5904 -0.0657 0.3039 540HEX C2 2036 5.593 1.391 0.430 -0.1914 0.1648 0.1393 540HEX C3 2037 5.707 1.294 0.400 -0.1892 0.2363 -0.0850 540HEX C4 2038 5.660 1.149 0.415 0.3945 0.0731 0.1885 540HEX C5 2039 5.767 1.051 0.366 0.0505 0.0886 -0.5994 540HEX C6 2040 5.714 0.907 0.367 -0.5455 0.3034 -0.7029 541HEX C1 2041 0.752 0.270 1.555 0.1399 0.0167 -0.6787 541HEX C2 2042 0.625 0.322 1.623 0.8461 0.7014 0.1367 541HEX C3 2043 0.525 0.368 1.516 0.5185 0.2718 0.2566 541HEX C4 2044 0.422 0.455 1.588 0.3426 -0.0891 0.4439 541HEX C5 2045 0.466 0.599 1.610 -0.0419 0.1172 -0.1105 541HEX C6 2046 0.504 0.688 1.491 -0.2519 0.6053 0.1833 542HEX C1 2047 0.132 2.402 2.421 -0.0137 -0.3952 0.3255 542HEX C2 2048 0.020 2.432 2.522 -0.2674 -0.1225 -0.0363 542HEX C3 2049 6.003 2.308 2.599 0.1848 -0.3579 -0.1296 542HEX C4 2050 5.928 2.219 2.500 -0.5338 0.1722 -0.0660 542HEX C5 2051 5.791 2.264 2.449 -0.2391 0.1645 -0.8761 542HEX C6 2052 5.737 2.143 2.371 0.5530 -0.8774 0.1520 543HEX C1 2053 4.953 0.622 0.686 0.2867 0.4001 0.2854 543HEX C2 2054 5.036 0.689 0.576 0.5841 0.1107 0.3342 543HEX C3 2055 5.022 0.619 0.440 0.5976 0.1679 0.3036 543HEX C4 2056 4.878 0.617 0.391 0.5784 0.3554 0.3500 543HEX C5 2057 4.872 0.555 0.252 0.1633 0.2872 0.3965 543HEX C6 2058 4.734 0.568 0.187 0.5818 -0.2784 -0.6258 544HEX C1 2059 0.856 2.716 2.259 0.7759 0.0461 0.4799 544HEX C2 2060 0.940 2.602 2.202 0.5117 -0.0677 0.3140 544HEX C3 2061 0.943 2.499 2.316 -0.1012 0.0422 0.4316 544HEX C4 2062 1.043 2.386 2.290 -0.0304 0.1484 0.2335 544HEX C5 2063 1.022 2.275 2.393 0.0682 -0.2076 -0.1271 544HEX C6 2064 1.135 2.172 2.392 0.4193 0.1687 0.3338 545HEX C1 2065 0.054 0.685 1.477 -0.1616 -0.2720 0.3953 545HEX C2 2066 0.037 0.826 1.533 -0.4155 -0.2199 0.1842 545HEX C3 2067 5.966 0.833 1.647 -0.1104 0.4998 0.4167 545HEX C4 2068 6.009 0.753 1.770 0.0239 0.3337 0.2611 545HEX C5 2069 0.118 0.788 1.822 -0.0123 0.1678 0.4705 545HEX C6 2070 0.194 0.657 1.848 0.1692 0.0904 -0.4102 546HEX C1 2071 5.557 1.498 1.348 0.0327 -0.0361 -0.0641 546HEX C2 2072 5.508 1.378 1.266 0.1470 -0.0939 -0.0478 546HEX C3 2073 5.529 1.387 1.115 -0.2087 -0.4283 -0.1199 546HEX C4 2074 5.482 1.257 1.050 0.3621 -0.6113 -0.1736 546HEX C5 2075 5.465 1.278 0.900 0.4675 -0.0117 -0.1040 546HEX C6 2076 5.498 1.163 0.805 -0.2498 0.0422 -0.4285 547HEX C1 2077 5.656 0.095 3.012 -0.1292 -0.1961 -0.6053 547HEX C2 2078 5.783 0.013 2.992 0.2961 0.1616 0.5818 547HEX C3 2079 5.902 0.082 0.044 0.3523 0.3794 0.2576 547HEX C4 2080 0.004 0.016 0.005 0.1231 -0.1331 0.3495 547HEX C5 2081 0.069 0.089 2.903 -0.4817 0.0213 0.1087 547HEX C6 2082 0.214 0.051 2.877 -0.5381 0.0687 -0.2801 548HEX C1 2083 4.552 0.269 2.261 -0.3727 -0.2123 -0.1954 548HEX C2 2084 4.497 0.316 2.126 0.4947 0.2490 -0.3986 548HEX C3 2085 4.350 0.273 2.122 0.3928 0.5513 0.0076 548HEX C4 2086 4.269 0.333 2.007 -0.2608 -0.0171 0.1647 548HEX C5 2087 4.126 0.279 2.010 -0.1638 -0.2986 -0.1516 548HEX C6 2088 4.042 0.332 2.127 -0.4708 0.5937 -0.7587 549HEX C1 2089 5.012 0.095 0.564 0.2270 -0.2143 -0.4403 549HEX C2 2090 4.874 0.149 0.602 0.5102 0.0540 0.2271 549HEX C3 2091 4.876 0.244 0.722 0.4377 0.1303 0.1687 549HEX C4 2092 4.925 0.186 0.855 0.1083 0.3253 0.3762 549HEX C5 2093 4.921 0.290 0.967 -0.0794 0.3102 0.3845 549HEX C6 2094 4.794 0.286 1.053 -0.4387 0.7582 -0.1148 550HEX C1 2095 4.273 2.968 1.825 0.3657 -0.3065 -0.2897 550HEX C2 2096 4.154 2.877 1.855 0.0137 0.3151 0.2293 550HEX C3 2097 4.025 2.950 1.893 0.0074 0.3655 0.1132 550HEX C4 2098 3.929 2.854 1.963 -0.0766 0.0044 -0.4905 550HEX C5 2099 3.796 2.923 1.993 0.1742 0.1393 0.3352 550HEX C6 2100 3.788 0.027 2.089 0.1213 0.3011 0.1308 551HEX C1 2101 4.960 0.256 2.764 -0.1782 0.5624 0.9558 551HEX C2 2102 5.111 0.261 2.789 0.1450 -0.1458 -0.7554 551HEX C3 2103 5.151 0.408 2.799 0.2368 -0.2064 -0.2327 551HEX C4 2104 5.295 0.424 2.748 0.1180 0.0435 -0.4926 551HEX C5 2105 5.326 0.573 2.733 0.6088 0.0176 0.2171 551HEX C6 2106 5.457 0.611 2.664 0.5067 0.0434 0.0374 552HEX C1 2107 0.529 3.000 2.563 0.1682 0.5726 -0.4667 552HEX C2 2108 0.639 2.915 2.626 -0.3020 0.4060 0.1428 552HEX C3 2109 0.637 2.767 2.585 0.0730 0.5059 -0.2458 552HEX C4 2110 0.504 2.698 2.614 0.5518 -0.3000 0.0742 552HEX C5 2111 0.506 2.546 2.598 -0.2636 -0.3139 0.0381 552HEX C6 2112 0.601 2.452 2.672 0.3469 0.0281 -0.3019 553HEX C1 2113 4.248 2.472 0.311 0.3301 0.2074 0.0052 553HEX C2 2114 4.151 2.529 0.207 0.1678 -0.1687 -0.0519 553HEX C3 2115 4.214 2.534 0.067 0.8584 0.0955 0.2628 553HEX C4 2116 4.129 2.620 2.988 0.1229 -0.0431 0.7872 553HEX C5 2117 4.188 2.595 2.849 0.3964 0.6583 0.7723 553HEX C6 2118 4.328 2.657 2.843 0.4574 0.4445 -0.1401 554HEX C1 2119 5.308 0.704 2.180 0.2572 -0.1433 0.1782 554HEX C2 2120 5.359 0.562 2.210 0.0513 -0.1583 0.4605 554HEX C3 2121 5.282 0.506 2.329 -0.3585 -0.1333 0.2099 554HEX C4 2122 5.306 0.354 2.329 -0.0707 -0.0885 -0.1466 554HEX C5 2123 5.442 0.297 2.368 -0.0735 -0.3601 -0.5290 554HEX C6 2124 5.463 0.150 2.330 0.3015 -0.5402 0.3364 555HEX C1 2125 0.245 2.321 2.914 0.0562 -0.3925 -0.4447 555HEX C2 2126 0.313 2.248 2.798 0.7677 -0.4445 -0.0013 555HEX C3 2127 0.236 2.118 2.772 0.0911 -0.0781 0.1641 555HEX C4 2128 0.335 2.026 2.702 0.0184 0.2359 -0.3576 555HEX C5 2129 0.271 1.890 2.674 0.2291 0.0553 0.0315 555HEX C6 2130 0.387 1.796 2.640 0.0724 -0.2406 0.3028 556HEX C1 2131 4.621 0.787 0.807 0.3205 -0.1621 -0.0294 556HEX C2 2132 4.536 0.712 0.909 0.5380 -0.4508 -0.0568 556HEX C3 2133 4.493 0.787 1.036 0.8181 -0.5175 0.0765 556HEX C4 2134 4.616 0.826 1.118 0.4940 0.3069 0.1781 556HEX C5 2135 4.583 0.920 1.234 0.5108 0.1558 0.3070 556HEX C6 2136 4.471 0.867 1.324 0.7898 -0.4250 0.3157 557HEX C1 2137 1.291 0.443 2.167 0.6107 -0.4116 0.0322 557HEX C2 2138 1.213 0.336 2.091 -0.3217 0.1501 0.1878 557HEX C3 2139 1.283 0.258 1.980 -0.0431 0.1308 0.3778 557HEX C4 2140 1.198 0.136 1.946 -0.1183 0.3484 -0.2286 557HEX C5 2141 1.065 0.177 1.883 -0.2636 0.0423 -0.1256 557HEX C6 2142 0.988 0.058 1.825 0.0160 0.0110 -0.4345 558HEX C1 2143 5.228 1.293 1.773 0.2006 -0.0906 0.4676 558HEX C2 2144 5.337 1.398 1.748 0.2210 -0.1113 0.4711 558HEX C3 2145 5.476 1.334 1.737 0.0573 -0.2978 -0.6011 558HEX C4 2146 5.591 1.434 1.728 -0.0272 -0.1977 -0.5700 558HEX C5 2147 5.717 1.350 1.701 0.2145 0.3054 -1.0317 558HEX C6 2148 5.842 1.435 1.679 0.5738 0.0154 -0.1775 559HEX C1 2149 0.260 1.444 2.949 0.0425 -0.2417 0.4035 559HEX C2 2150 0.288 1.350 2.832 -0.2907 0.1603 -0.0023 559HEX C3 2151 0.327 1.432 2.709 0.3138 -0.0422 0.0538 559HEX C4 2152 0.346 1.350 2.581 0.2965 0.1534 -0.0744 559HEX C5 2153 0.391 1.450 2.474 -0.0874 0.0975 -0.2891 559HEX C6 2154 0.447 1.379 2.350 -0.0253 -0.7658 0.2226 560HEX C1 2155 0.368 1.410 0.397 0.5357 0.4823 0.3654 560HEX C2 2156 0.267 1.297 0.419 0.5926 0.2537 -0.5392 560HEX C3 2157 0.307 1.205 0.534 0.2703 0.1974 -0.4709 560HEX C4 2158 0.241 1.068 0.516 -0.3998 0.4839 -0.2166 560HEX C5 2159 0.093 1.057 0.552 -0.2720 -0.1951 0.1100 560HEX C6 2160 0.029 0.926 0.505 -0.6352 0.3797 -1.0306 561HEX C1 2161 0.305 2.728 1.215 0.4851 -0.2000 -0.6122 561HEX C2 2162 0.295 2.586 1.160 0.2952 -0.3272 -0.2426 561HEX C3 2163 0.318 2.481 1.270 -0.1787 -0.0873 0.0902 561HEX C4 2164 0.446 2.490 1.352 0.0584 0.7827 -0.3689 561HEX C5 2165 0.565 2.467 1.258 0.2618 -0.2920 0.1401 561HEX C6 2166 0.686 2.514 1.339 0.7383 -0.3094 -0.5530 562HEX C1 2167 0.892 0.842 0.270 0.1261 -0.0790 -0.6652 562HEX C2 2168 1.016 0.903 0.204 0.3124 0.0353 -0.2099 562HEX C3 2169 0.990 0.970 0.069 0.3581 0.0568 -0.2081 562HEX C4 2170 1.118 1.050 0.043 0.4868 -0.0682 0.0360 562HEX C5 2171 1.102 1.168 2.962 0.0808 0.1393 0.3528 562HEX C6 2172 0.990 1.261 3.008 0.0570 0.5820 -0.5725 563HEX C1 2173 0.488 1.377 1.800 -0.1539 -0.3812 -0.2042 563HEX C2 2174 0.453 1.424 1.941 -0.8412 -0.1240 -0.4558 563HEX C3 2175 0.328 1.364 2.006 -0.5704 0.3823 0.5545 563HEX C4 2176 0.199 1.380 1.927 -0.3271 0.3156 0.1422 563HEX C5 2177 0.083 1.296 1.981 -0.2101 -0.1345 -0.2900 563HEX C6 2178 6.027 1.362 2.089 -0.2292 -0.8672 0.1444 564HEX C1 2179 4.303 2.085 2.230 -0.6556 0.3079 0.1837 564HEX C2 2180 4.323 2.228 2.282 0.8002 0.1379 0.1401 564HEX C3 2181 4.335 2.224 2.435 0.2936 -0.0447 0.1790 564HEX C4 2182 4.356 2.367 2.485 -0.3762 0.0659 0.1487 564HEX C5 2183 4.422 2.374 2.623 -0.2179 -1.2340 0.1504 564HEX C6 2184 4.552 2.295 2.639 0.6882 0.1737 -0.0831 565HEX C1 2185 0.455 1.084 0.870 0.4590 -0.5103 -0.4958 565HEX C2 2186 0.368 1.121 0.991 0.3096 0.1721 -0.8058 565HEX C3 2187 0.273 1.239 0.968 0.3257 0.3587 0.0686 565HEX C4 2188 0.340 1.374 0.944 0.5461 0.2254 -0.0651 565HEX C5 2189 0.261 1.488 1.007 -0.0105 -0.0947 -0.1791 565HEX C6 2190 0.322 1.616 0.949 -0.6059 0.3893 0.2397 566HEX C1 2191 0.735 1.076 1.428 -0.7071 0.2765 0.1083 566HEX C2 2192 0.746 1.119 1.575 -0.1921 0.3087 0.0628 566HEX C3 2193 0.643 1.038 1.654 -0.6382 0.5929 -0.2156 566HEX C4 2194 0.684 1.063 1.800 0.2105 -0.1153 -0.3232 566HEX C5 2195 0.636 0.955 1.897 0.0243 -0.0082 -0.2956 566HEX C6 2196 0.483 0.952 1.900 0.0344 -0.2614 0.0669 567HEX C1 2197 1.055 0.565 0.533 0.2660 -0.1154 -0.0433 567HEX C2 2198 1.139 0.520 0.652 -0.1183 0.3587 0.4128 567HEX C3 2199 1.070 0.539 0.787 0.0296 0.2843 0.5002 567HEX C4 2200 1.158 0.477 0.896 0.2074 0.0541 0.2258 567HEX C5 2201 1.127 0.535 1.034 -0.2617 0.4721 -0.0526 567HEX C6 2202 1.219 0.466 1.134 -0.4532 0.3093 0.0133 568HEX C1 2203 3.541 1.120 2.788 0.6651 0.8568 -0.5382 568HEX C2 2204 3.547 1.107 2.636 -0.1278 -0.1518 -0.4951 568HEX C3 2205 3.692 1.098 2.588 0.0542 -0.0921 0.0446 568HEX C4 2206 3.772 0.980 2.643 0.4320 -0.1986 -0.7302 568HEX C5 2207 3.921 1.008 2.622 0.3839 0.5314 -0.1203 568HEX C6 2208 3.993 0.880 2.664 -0.4404 0.0208 -0.2350 569HEX C1 2209 0.348 1.766 0.139 0.3961 0.5566 -0.1932 569HEX C2 2210 0.233 1.867 0.140 -0.2403 -0.1617 0.2739 569HEX C3 2211 0.103 1.787 0.140 0.0128 -0.5803 -0.1198 569HEX C4 2212 0.061 1.772 0.286 0.0562 -0.7180 -0.1214 569HEX C5 2213 6.021 1.642 0.323 0.2468 -0.6614 0.4493 569HEX C6 2214 6.014 1.616 0.474 0.4513 0.0940 0.5939 570HEX C1 2215 5.724 1.807 2.540 0.0593 -0.3245 0.4365 570HEX C2 2216 5.753 1.781 2.392 0.1160 0.3625 0.3223 570HEX C3 2217 5.821 1.644 2.380 0.0083 0.2847 0.5836 570HEX C4 2218 5.969 1.636 2.416 0.1807 0.3047 -0.1067 570HEX C5 2219 0.012 1.706 2.301 0.2535 -0.1174 -0.3225 570HEX C6 2220 0.163 1.707 2.326 0.1815 -0.7159 0.1725 571HEX C1 2221 1.287 2.163 0.205 0.1964 0.0922 -0.5435 571HEX C2 2222 1.174 2.074 0.152 0.3202 -0.5352 0.2238 571HEX C3 2223 1.161 2.070 3.015 0.4627 0.6871 0.1698 571HEX C4 2224 1.283 2.001 2.953 0.1795 0.2382 0.1089 571HEX C5 2225 1.264 1.947 2.811 -0.2473 -0.1471 0.3110 571HEX C6 2226 1.259 2.059 2.707 0.5439 -0.1723 0.2439 572HEX C1 2227 4.317 2.618 1.580 0.1779 0.1799 0.3938 572HEX C2 2228 4.379 2.481 1.548 0.4312 0.3893 -0.0183 572HEX C3 2229 4.508 2.465 1.629 0.0857 -0.2068 0.4168 572HEX C4 2230 4.614 2.567 1.589 0.0822 -0.4254 -0.1588 572HEX C5 2231 4.726 2.538 1.689 -0.3168 -0.6791 0.2166 572HEX C6 2232 4.837 2.457 1.621 -0.0413 -0.1423 0.0231 573HEX C1 2233 5.699 1.847 1.022 -0.2929 0.1411 0.0400 573HEX C2 2234 5.739 1.700 1.005 -0.3202 0.0922 0.4053 573HEX C3 2235 5.887 1.669 0.985 -0.4089 -0.1272 0.0845 573HEX C4 2236 5.924 1.525 0.948 0.6172 0.2219 -0.2942 573HEX C5 2237 5.865 1.470 0.818 -0.3560 -0.0938 0.2692 573HEX C6 2238 5.887 1.323 0.780 -0.2410 0.0045 -0.0497 574HEX C1 2239 3.495 0.374 1.331 0.0198 0.5017 -0.1710 574HEX C2 2240 3.488 0.356 1.179 -0.4921 0.5538 -0.1579 574HEX C3 2241 3.602 0.438 1.118 0.1808 -0.3144 -0.0855 574HEX C4 2242 3.607 0.429 0.965 0.0294 0.0288 -0.1105 574HEX C5 2243 3.708 0.536 0.924 0.4478 -0.0949 0.5704 574HEX C6 2244 3.676 0.575 0.779 0.0099 -0.4752 0.5615 575HEX C1 2245 5.690 0.868 1.065 -0.1930 0.1783 -0.1738 575HEX C2 2246 5.796 0.923 0.969 -0.0917 0.2294 -0.0317 575HEX C3 2247 5.928 0.945 1.044 -0.4708 -0.0122 0.7119 575HEX C4 2248 6.008 0.815 1.044 -0.1529 0.1811 -0.0893 575HEX C5 2249 0.120 0.834 1.095 -0.1893 0.2819 -0.0258 575HEX C6 2250 0.185 0.695 1.095 -0.4653 0.1469 0.7077 576HEX C1 2251 5.387 2.982 2.666 0.1901 -0.1009 0.5839 576HEX C2 2252 5.248 2.921 2.657 0.1643 -0.0056 0.3252 576HEX C3 2253 5.193 2.892 2.797 -0.2984 0.4621 0.2421 576HEX C4 2254 5.057 2.822 2.794 -0.1096 0.1048 -0.1665 576HEX C5 2255 4.994 2.801 2.932 0.3832 -0.2078 0.0119 576HEX C6 2256 4.886 2.693 2.922 0.3489 -0.1621 -0.1054 577HEX C1 2257 3.380 2.436 1.153 -0.6376 0.0825 -0.1929 577HEX C2 2258 3.276 2.502 1.243 -0.0487 -0.0798 0.6137 577HEX C3 2259 3.327 2.640 1.287 0.4254 -0.0335 -0.0679 577HEX C4 2260 3.294 2.748 1.184 -0.2090 0.0599 0.2282 577HEX C5 2261 3.340 2.878 1.249 0.0589 -0.0778 0.3144 577HEX C6 2262 3.286 3.003 1.180 0.2740 -0.0523 0.1912 578HEX C1 2263 0.569 0.238 0.023 -0.0772 -0.0075 -0.9129 578HEX C2 2264 0.684 0.327 2.990 0.2700 -0.3130 -0.6583 578HEX C3 2265 0.814 0.249 2.970 0.4766 -0.1462 0.0233 578HEX C4 2266 0.926 0.342 2.924 0.1382 0.4249 0.3381 578HEX C5 2267 1.059 0.269 2.905 0.1013 0.4022 0.1583 578HEX C6 2268 1.152 0.353 2.817 -0.4975 0.4727 -0.4107 579HEX C1 2269 0.748 1.535 2.724 0.4882 0.5725 -0.5013 579HEX C2 2270 0.806 1.653 2.803 0.6193 -0.1230 0.4523 579HEX C3 2271 0.738 1.653 2.940 -0.0565 -0.2517 0.1221 579HEX C4 2272 0.810 1.766 3.015 1.3670 -0.6440 -0.6196 579HEX C5 2273 0.779 1.761 0.149 0.7074 -0.1740 -0.7395 579HEX C6 2274 0.843 1.877 0.225 0.0354 -0.2820 0.0140 580HEX C1 2275 4.903 0.910 2.334 0.0880 -0.3234 0.0931 580HEX C2 2276 5.036 0.973 2.293 0.1358 -0.2024 0.4326 580HEX C3 2277 5.094 1.040 2.418 -0.2345 0.1931 0.3938 580HEX C4 2278 5.221 1.116 2.378 -0.2068 -0.0603 -0.0077 580HEX C5 2279 5.348 1.036 2.408 -0.1057 -0.0340 -0.3659 580HEX C6 2280 5.472 1.126 2.407 -0.3722 0.3330 -0.6395 581HEX C1 2281 1.322 1.275 0.854 -0.4999 -0.0777 -0.0556 581HEX C2 2282 1.195 1.331 0.917 -0.3660 0.2450 -0.0687 581HEX C3 2283 1.122 1.201 0.953 0.0001 0.0808 0.0842 581HEX C4 2284 0.982 1.219 1.011 -0.1295 -0.4306 -0.0697 581HEX C5 2285 0.873 1.279 0.920 -0.3222 -0.7031 -0.0207 581HEX C6 2286 0.748 1.306 1.004 -0.1713 -0.0026 -0.0112 582HEX C1 2287 1.321 1.575 1.186 0.6804 0.0552 -0.2451 582HEX C2 2288 1.207 1.573 1.288 0.4211 -0.3293 -0.5418 582HEX C3 2289 1.071 1.603 1.224 0.0684 -0.3881 0.1801 582HEX C4 2290 0.956 1.590 1.325 0.1495 -0.5014 0.2577 582HEX C5 2291 0.816 1.569 1.267 -0.0521 0.0845 0.5243 582HEX C6 2292 0.719 1.534 1.379 -0.4163 -0.1097 0.1516 583HEX C1 2293 5.136 0.849 1.795 -0.9128 -0.4696 0.0368 583HEX C2 2294 5.216 0.737 1.728 0.0865 0.3279 -0.1151 583HEX C3 2295 5.242 0.751 1.577 0.2772 0.2821 -0.0876 583HEX C4 2296 5.329 0.872 1.544 0.1707 0.4245 0.1464 583HEX C5 2297 5.475 0.856 1.584 0.2152 -0.0515 -0.1875 583HEX C6 2298 5.566 0.960 1.517 0.3517 -0.0386 0.0157 584HEX C1 2299 5.955 1.126 2.354 0.3508 0.4247 -0.3590 584HEX C2 2300 5.858 1.202 2.444 -0.0307 -0.4581 -0.0073 584HEX C3 2301 5.916 1.257 2.575 -0.1725 -0.1495 -0.0733 584HEX C4 2302 5.818 1.349 2.647 0.0768 0.1061 -0.0570 584HEX C5 2303 5.887 1.418 2.765 -0.0421 0.6341 -0.2947 584HEX C6 2304 5.803 1.500 2.863 0.0504 0.1175 0.2196 585HEX C1 2305 4.281 0.149 0.182 0.0345 0.3384 -0.4887 585HEX C2 2306 4.385 0.049 0.233 -0.4547 -0.0877 -0.3154 585HEX C3 2307 4.324 2.968 0.335 0.1646 -0.0256 0.1196 585HEX C4 2308 4.420 2.856 0.376 -0.2441 -0.3480 0.2059 585HEX C5 2309 4.561 2.900 0.417 -0.2297 -0.2331 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0.3087 -0.4342 -0.1259 600HEX C6 2400 0.788 0.943 0.706 0.1066 -0.2818 0.3055 6.03066 3.01533 3.01533 regressiontests-2026.2/complex/nbnxn_rf/grompp.mdp000066400000000000000000000246541510733302300223470ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: mark (1302) ; On host: amd2 ; At date: Wed Dec 19 13:43:24 2012 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0 dt = 0.002 nsteps = 20 ; For exact run continuation or redoing part of a run init_step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = linear ; number of steps for center of mass motion removal nstcomm = 20 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld-seed = 1993 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 10 emstep = 0.01 ; Max number of iterations in relax-shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 1000 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 20 nstvout = 20 nstfout = 20 ; Output frequency for energies to log file and energy file nstlog = 20 nstcalcenergy = 20 nstenergy = 20 ; Output frequency and precision for .xtc file nstxtcout = 0 xtc-precision = 1000 ; This selects the subset of atoms for the .xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; Selection of energy groups energygrps = ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) cutoff-scheme = verlet ; nblist update frequency nstlist = 10 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-drift = 0.005 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 0.9 ; long-range cut-off for switched potentials rlistlong = -1 nstcalclr = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = reaction-field coulomb-modifier = Potential-shift-Verlet rcoulomb-switch = 0 rcoulomb = 0.9 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon-rf = 0 ; Method for doing Van der Waals vdw-type = cut-off vdw-modifier = Potential-shift-Verlet ; cut-off lengths rvdw-switch = 0 rvdw = 0.9 ; Apply long range dispersion corrections for Energy and Pressure DispCorr = EnerPres ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Seperate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 56 fourier_ny = 28 fourier_nz = 28 ; EWALD/PME/PPPM parameters pme_order = 4 ewald_rtol = 1e-05 ewald-geometry = 3d epsilon_surface = 0 optimize_fft = no ; IMPLICIT SOLVENT ALGORITHM implicit-solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb-algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 1 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 1 ; Dielectric coefficient of the implicit solvent gb-epsilon-solvent = 80 ; Salt concentration in M for Generalized Born models gb-saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa-surface-tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling Tcoupl = v-rescale nsttcouple = 10 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc-grps = System ; Time constant (ps) and reference temperature (K) tau_t = 0.5 ref_t = 298 ; pressure coupling pcoupl = No Pcoupltype = isotropic nstpcouple = -1 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 2.0 compressibility = 4.5e-5 ref_p = 1.0 ; Scaling of reference coordinates, No, All or COM refcoord-scaling = No ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = ; Number of time points to use for specifying annealing in each group annealing-npoints = ; List of times at the annealing points for each group annealing-time = ; Temp. at each annealing point, for each group. annealing-temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen-vel = no gen-temp = 300 gen-seed = 173529 ; OPTIONS FOR BONDS constraints = all-bonds ; Type of constraint algorithm constraint-algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = no ; Relative tolerance of shake shake-tol = 1e-04 ; Highest order in the expansion of the constraint coupling matrix lincs-order = 4 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 1 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp-excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype = wall-density = wall-ewald-zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant-force pull = no ; ENFORCED ROTATION ; Enforced rotation: No or Yes rotation = no ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Conservative ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre-fc = 1000 disre-tau = 0 ; Output frequency for pair distances to energy file nstdisreout = 100 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 100 ; Free energy variables free-energy = no couple-moltype = couple-lambda0 = vdw-q couple-lambda1 = vdw-q couple-intramol = no init-lambda = -1 init-lambda-state = 0 delta-lambda = 0 nstdhdl = 100 fep-lambdas = mass-lambdas = coul-lambdas = vdw-lambdas = bonded-lambdas = restraint-lambdas = temperature-lambdas = init-lambda-weights = dhdl-print-energy = no sc-alpha = 0 sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; simulated tempering variables simulated-tempering = no simulated-tempering-scaling = geometric sim-temp-low = 300 sim-temp-high = 300 ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = E-xt = E-y = E-yt = E-z = E-zt = ; AdResS parameters adress = no ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 regressiontests-2026.2/complex/nbnxn_rf/reference_d.edr000066400000000000000000000030741510733302300232670ustar00rootroot00000000000000&$G96AnglekJ/mol Proper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPres. DCbarPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-System_ R?`bM$@H*J@F\< zA`k398đ 15ACdo@6A/A/@ryo[w+?y>@#[@P=u~$@A_Hu~#@PRhh-@A_Ѹh-@KvgxJ7;@i\wyG@1p]@i\wyG}úC@\IG*@1p^m@\IG@hⲶ@s\h@ry?_ R?zG{?`bM$@粘@N{##VԹmr@E@'/7;#A}c%n@roRǵ6=>pJ&@۟"sȀL\hn3usȀN@(@RPhn3n@RP@6`{Ώ93y@g*@a\H@g*@q:@P{yta`x@a\{ytaaPA@F.@r?regressiontests-2026.2/complex/nbnxn_rf/reference_d.log000066400000000000000000000524561510733302300233060ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2023-dev-20220615-b6691e587c (double precision) (-: Copyright 1991-2023 The GROMACS Authors. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. Current GROMACS contributors: Mark Abraham Andrey Alekseenko Cathrine Bergh Christian Blau Eliane Briand Kevin Boyd Oliver Fleetwood Stefan Fleischmann Vytas Gapsys Gaurav Garg Gilles Gouaillardet Alan Gray Victor Holanda M. Eric Irrgang Joe Jordan Christoph Junghans Prashanth Kanduri Sebastian Kehl Sebastian Keller Carsten Kutzner Magnus Lundborg Pascal Merz Dmitry Morozov Szilard Pall Roland Schulz Michael Shirts David van der Spoel Alessandra Villa Sebastian Wingbermuehle Artem Zhmurov Previous GROMACS contributors: Emile Apol Rossen Apostolov James Barnett Herman J.C. Berendsen Par Bjelkmar Viacheslav Bolnykh Aldert van Buuren Carlo Camilloni Rudi van Drunen Anton Feenstra Gerrit Groenhof Bert de Groot Anca Hamuraru Vincent Hindriksen Aleksei Iupinov Dimitrios Karkoulis Peter Kasson Jiri Kraus Per Larsson Justin A. Lemkul Viveca Lindahl Erik Marklund Pieter Meulenhoff Vedran Miletic Teemu Murtola Sander Pronk Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Coordinated by the GROMACS project leaders: Paul Bauer, Berk Hess, and Erik Lindahl GROMACS: gmx mdrun, version 2023-dev-20220615-b6691e587c (double precision) Executable: /home/hess/gmx_main/build/reference/bin/gmx_d Data prefix: /home/hess/gmx_main (source tree) Working dir: /data/hess/regressiontests/complex/nbnxn_rf Process ID: 13907 Command line: gmx_d mdrun -deffnm reference_d GROMACS version: 2023-dev-20220615-b6691e587c GIT SHA1 hash: b6691e587c6496ab836a0b66649ece915e368a9c Precision: double Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/cc GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/c++ GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 processing units Hardware detected on host tcbl10.scilifelab.se: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz Family: 6 Model: 63 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Packages, cores, and logical processors: [indices refer to OS logical processors] Package 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] CPU limit set by OS: -1 Recommended max number of threads: 12 Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 20 bd-fric = 0 ld-seed = 1993 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 20 nstcalcenergy = 20 nstenergy = 20 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.947 coulombtype = Reaction-Field coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.9 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 0.9 DispCorr = EnerPres table-extension = 1 fourierspacing = 0.12 fourier-nx = 56 fourier-ny = 28 fourier-nz = 28 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 2 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 4997 ref-t: 298 tau-t: 0.5 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 25, rlist from 0.947 to 1.075 When checking whether update groups are usable: Domain decomposition is not active, so there is no need for update groups At least one moleculetype does not conform to the requirements for using update groups NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical cpu stride of 2 System total charge: 0.000 Reaction-Field: epsRF = 0, rc = 0.9, krf = 0.685871, crf = 1.66667, epsfac = 138.935 The electrostatics potential has its minimum at r = 0.9 Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00 Generated table with 4150 data points for 1-4 COUL. Tabscale = 2000 points/nm Generated table with 4150 data points for 1-4 LJ6. Tabscale = 2000 points/nm Generated table with 4150 data points for 1-4 LJ12. Tabscale = 2000 points/nm Long Range LJ corr.: 2.8773e-03 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on common platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 25 steps, buffer 0.175 nm, rlist 1.075 nm inner list: updated every 4 steps, buffer 0.005 nm, rlist 0.905 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 25 steps, buffer 0.238 nm, rlist 1.138 nm inner list: updated every 4 steps, buffer 0.015 nm, rlist 0.915 nm Using Geometric Lennard-Jones combination rule Removing pbc first time Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 1000 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 2400 Atoms Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 5.00e-07 Initial temperature: 296.115 K Started mdrun on rank 0 Thu Jun 16 10:06:51 2022 Step Time 0 0.00000 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.04220e+03 9.36795e+02 -4.20086e+02 0.00000e+00 -1.35148e+03 Disper. corr. Coulomb (SR) Potential Kinetic En. Total Energy -1.73022e+03 -2.12663e+04 -2.27891e+04 6.14110e+03 -1.66480e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd -1.66480e+04 2.95619e+02 -5.25950e+02 -1.09862e+02 4.84399e-07 Step Time 20 0.04000 Writing checkpoint, step 20 at Thu Jun 16 10:06:52 2022 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03173e+03 9.27663e+02 -4.33351e+02 0.00000e+00 -1.37616e+03 Disper. corr. Coulomb (SR) Potential Kinetic En. Total Energy -1.73022e+03 -2.12240e+04 -2.28043e+04 6.18378e+03 -1.66206e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd -1.66460e+04 2.97674e+02 -5.25950e+02 -7.51205e+01 4.89909e-07 Energy conservation over simulation part #1 of length 0.04 ps, time 0 to 0.04 ps Conserved energy drift: 2.09e-02 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03696e+03 9.32229e+02 -4.26718e+02 0.00000e+00 -1.36382e+03 Disper. corr. Coulomb (SR) Potential Kinetic En. Total Energy -1.73022e+03 -2.12451e+04 -2.27967e+04 6.16244e+03 -1.66343e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd -1.66470e+04 2.96647e+02 -5.25950e+02 -9.24912e+01 0.00000e+00 Total Virial (kJ/mol) 2.50767e+03 -3.27327e+02 -8.03548e+01 -3.27327e+02 2.19283e+03 2.68189e+02 -8.03548e+01 2.68189e+02 1.92007e+03 Pressure (bar) -2.48674e+02 1.96179e+02 7.82077e+01 1.96179e+02 -9.58282e+01 -1.61935e+02 7.82077e+01 -1.61935e+02 6.70281e+01 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.462400 4.162 0.8 NxN RF Elec. + LJ [F] 4.527928 172.061 32.9 NxN RF Elec. + LJ [V&F] 0.476624 25.738 4.9 NxN LJ [F] 4.505584 148.684 28.4 NxN LJ [V&F] 0.474272 20.394 3.9 NxN RF Electrostatics [F] 3.960360 122.771 23.5 NxN RF Electrostatics [V&F] 0.416880 15.008 2.9 1,4 nonbonded interactions 0.012600 1.134 0.2 Shift-X 0.002400 0.014 0.0 Angles 0.016800 2.822 0.5 Propers 0.012600 2.885 0.6 Virial 0.004890 0.088 0.0 Stop-CM 0.007200 0.072 0.0 Calc-Ekin 0.024000 0.648 0.1 Lincs 0.023000 1.380 0.3 Lincs-Mat 0.220800 0.883 0.2 Constraint-V 0.070400 0.634 0.1 Constraint-Vir 0.004400 0.106 0.0 Settle 0.009200 3.404 0.7 ----------------------------------------------------------------------------- Total 522.888 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 1 0.025 0.083 2.6 Force 1 1 21 0.661 2.181 69.0 NB X/F buffer ops. 1 1 41 0.002 0.005 0.2 Write traj. 1 1 2 0.209 0.690 21.8 Update 1 1 21 0.005 0.016 0.5 Constraints 1 1 23 0.051 0.169 5.4 Rest 0.005 0.015 0.5 ----------------------------------------------------------------------------- Total 0.957 3.159 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.957 0.957 99.9 (ns/day) (hour/ns) Performance: 3.791 6.331 Finished mdrun on rank 0 Thu Jun 16 10:06:52 2022 regressiontests-2026.2/complex/nbnxn_rf/reference_d.tpr000066400000000000000000003533341510733302300233310ustar00rootroot00000000000000%$VERSION 2023-dev-20220615-b6691e587crelease `]@eU.s@eU.s@eU.sSOLOWHW1HHW2HexaneHEXC1CH3C2CH2C3C4C5C6 water+hexaneSystemWater non-WaterOtherrest%%%%%%%%%%%%%%%%@ !!>@(??ep#w>v<?t">ay?r>-ӂ?t">ay?f">9+?Z^9}>]?r>-ӂ?Z^9}>]?~3 ?Ȕj ??<@<@@zG@zG?wMP>n !.?wMP>n !.?sYFޯ>㚸?sYFޯ>㚸?Õ$/?Õ$/@/[W> @/[W> ? ěT? ? ěT? ? ěT? ? ěT?    @.R@.R@, @, @, @, @, @, @, @, @.R@.R       `?lC?9XbM?bM?XbM?o?O;dZ?tj? 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Dwp⋖hf<@\H;mܪ@AI@U`Ol:!nC34@m~Tg*@\ȵ=3-vANzjBj!@G1 V@~O@`P@p) vkt)]d@oT@p72C@}fڴ@y1V& lsQfp@N0rY+ P07Í teO']ǔĠ@JE \S@IQϠ&f@k 7_@MqPoEX@Xe*<Й@RLΚD@G&dX}Xxs9&b[J4YN޷@Km@`)=_@Z  t`p9.w0@Jo@SC"G,AMovPW.V@fBW@HġmR#'2d@{g)0&P@H cpNc<@`eڰ@p`1J\m`TNrꚄ@:^yS@*p_X0@GH{Ig20@Q ?@_DCv=N@@{M5J[V`@^o@b6J@km-;?;A(?1H@B2"x$f,6&@sI*T@,3m>Ae5R.gqшL(@<n@WUANeXLv@_vaAtbJ#@h#jLDU :CRÔnUDOU@*ֱm@bhηW8M@q0@vRC@G'k.q|Wra-regressiontests-2026.2/complex/nbnxn_rf/reference_d.warn000066400000000000000000000015201510733302300234560ustar00rootroot00000000000000WARNING 1 [file topol.top, line 51]: The GROMOS force fields have been parametrized with a physically incorrect multiple-time-stepping scheme for a twin-range cut-off. When used with a single-range cut-off (or a correct Trotter multiple-time-stepping scheme), physical properties, such as the density, might differ from the intended values. Since there are researchers actively working on validating GROMOS with modern integrators we have not yet removed the GROMOS force fields, but you should be aware of these issues and check if molecules in your system are affected before proceeding. Further information is available at https://gitlab.com/gromacs/gromacs/-/issues/2884, and a longer explanation of our decision to remove physically incorrect algorithms can be found at https://doi.org/10.26434/chemrxiv.11474583.v1 . regressiontests-2026.2/complex/nbnxn_rf/reference_s.edr000066400000000000000000000024241510733302300233040ustar00rootroot00000000000000&$G96AnglekJ/mol Proper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPres. DCbarPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-SystemЕR?`bM$@DFTDj2 Ĩ_G(Ʀ$Ʋ bEƂ0Ƃ0C@|ql5E èB Xè!E.GB VG+ID̨RCKACK. BpAuBCG DC@?ЕR?zG{?`bM$@DgDgحĬ.G(ƥ?Ʋ(E>*ƁbƂ 0C-|–75E.@ÞÜC0&Þ|DƘD7SCQD7SEhC=jC qC=i:Cq۾C ۲‚r B6iC-?regressiontests-2026.2/complex/nbnxn_rf/reference_s.log000066400000000000000000000524111510733302300233140ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2023-dev-20220615-b6691e587c (-: Copyright 1991-2023 The GROMACS Authors. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. Current GROMACS contributors: Mark Abraham Andrey Alekseenko Cathrine Bergh Christian Blau Eliane Briand Kevin Boyd Oliver Fleetwood Stefan Fleischmann Vytas Gapsys Gaurav Garg Gilles Gouaillardet Alan Gray Victor Holanda M. Eric Irrgang Joe Jordan Christoph Junghans Prashanth Kanduri Sebastian Kehl Sebastian Keller Carsten Kutzner Magnus Lundborg Pascal Merz Dmitry Morozov Szilard Pall Roland Schulz Michael Shirts David van der Spoel Alessandra Villa Sebastian Wingbermuehle Artem Zhmurov Previous GROMACS contributors: Emile Apol Rossen Apostolov James Barnett Herman J.C. Berendsen Par Bjelkmar Viacheslav Bolnykh Aldert van Buuren Carlo Camilloni Rudi van Drunen Anton Feenstra Gerrit Groenhof Bert de Groot Anca Hamuraru Vincent Hindriksen Aleksei Iupinov Dimitrios Karkoulis Peter Kasson Jiri Kraus Per Larsson Justin A. Lemkul Viveca Lindahl Erik Marklund Pieter Meulenhoff Vedran Miletic Teemu Murtola Sander Pronk Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Coordinated by the GROMACS project leaders: Paul Bauer, Berk Hess, and Erik Lindahl GROMACS: gmx mdrun, version 2023-dev-20220615-b6691e587c Executable: /home/hess/gmx_main/build/reference/bin/gmx Data prefix: /home/hess/gmx_main (source tree) Working dir: /data/hess/regressiontests/complex/nbnxn_rf Process ID: 23281 Command line: gmx mdrun -deffnm reference_s GROMACS version: 2023-dev-20220615-b6691e587c GIT SHA1 hash: b6691e587c6496ab836a0b66649ece915e368a9c Precision: mixed Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/cc GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/c++ GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 processing units Hardware detected on host tcbl10.scilifelab.se: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz Family: 6 Model: 63 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Packages, cores, and logical processors: [indices refer to OS logical processors] Package 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] CPU limit set by OS: -1 Recommended max number of threads: 12 Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 20 bd-fric = 0 ld-seed = 1993 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 20 nstcalcenergy = 20 nstenergy = 20 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.947 coulombtype = Reaction-Field coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.9 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 0.9 DispCorr = EnerPres table-extension = 1 fourierspacing = 0.12 fourier-nx = 56 fourier-ny = 28 fourier-nz = 28 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 2 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 4997 ref-t: 298 tau-t: 0.5 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 25, rlist from 0.947 to 1.075 When checking whether update groups are usable: Domain decomposition is not active, so there is no need for update groups At least one moleculetype does not conform to the requirements for using update groups NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical cpu stride of 2 System total charge: 0.000 Reaction-Field: epsRF = 0, rc = 0.9, krf = 0.685871, crf = 1.66667, epsfac = 138.935 The electrostatics potential has its minimum at r = 0.9 Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00 Generated table with 1037 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1037 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1037 data points for 1-4 LJ12. Tabscale = 500 points/nm Long Range LJ corr.: 2.8773e-03 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on common platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 25 steps, buffer 0.175 nm, rlist 1.075 nm inner list: updated every 4 steps, buffer 0.005 nm, rlist 0.905 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 25 steps, buffer 0.238 nm, rlist 1.138 nm inner list: updated every 4 steps, buffer 0.015 nm, rlist 0.915 nm Using Geometric Lennard-Jones combination rule Removing pbc first time Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 1000 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 2400 Atoms Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 1.13e-06 Initial temperature: 296.115 K Started mdrun on rank 0 Wed Jun 15 12:09:58 2022 Step Time 0 0.00000 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.04220e+03 9.36795e+02 -4.20086e+02 0.00000e+00 -1.35148e+03 Disper. corr. Coulomb (SR) Potential Kinetic En. Total Energy -1.73022e+03 -2.12664e+04 -2.27892e+04 6.14110e+03 -1.66481e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd -1.66481e+04 2.95619e+02 -5.25950e+02 -1.09722e+02 1.11484e-06 Step Time 20 0.04000 Writing checkpoint, step 20 at Wed Jun 15 12:09:59 2022 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03173e+03 9.27669e+02 -4.33352e+02 0.00000e+00 -1.37616e+03 Disper. corr. Coulomb (SR) Potential Kinetic En. Total Energy -1.73022e+03 -2.12241e+04 -2.28045e+04 6.18377e+03 -1.66207e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd -1.66461e+04 2.97673e+02 -5.25950e+02 -7.53051e+01 1.14735e-06 Energy conservation over simulation part #1 of length 0.04 ps, time 0 to 0.04 ps Conserved energy drift: 2.08e-02 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03696e+03 9.32232e+02 -4.26719e+02 0.00000e+00 -1.36382e+03 Disper. corr. Coulomb (SR) Potential Kinetic En. Total Energy -1.73022e+03 -2.12453e+04 -2.27968e+04 6.16243e+03 -1.66344e+04 Conserved En. Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd -1.66471e+04 2.96646e+02 -5.25950e+02 -9.25133e+01 0.00000e+00 Total Virial (kJ/mol) 2.50781e+03 -3.27426e+02 -8.02770e+01 -3.27420e+02 2.19309e+03 2.68106e+02 -8.03673e+01 2.68004e+02 1.91976e+03 Pressure (bar) -2.48762e+02 1.96239e+02 7.81608e+01 1.96235e+02 -9.59904e+01 -1.61885e+02 7.82155e+01 -1.61823e+02 6.72129e+01 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.462400 4.162 0.8 NxN RF Elec. + LJ [F] 4.527928 172.061 32.9 NxN RF Elec. + LJ [V&F] 0.476624 25.738 4.9 NxN LJ [F] 4.505584 148.684 28.4 NxN LJ [V&F] 0.474272 20.394 3.9 NxN RF Electrostatics [F] 3.960360 122.771 23.5 NxN RF Electrostatics [V&F] 0.416880 15.008 2.9 1,4 nonbonded interactions 0.012600 1.134 0.2 Shift-X 0.002400 0.014 0.0 Angles 0.016800 2.822 0.5 Propers 0.012600 2.885 0.6 Virial 0.004890 0.088 0.0 Stop-CM 0.007200 0.072 0.0 Calc-Ekin 0.024000 0.648 0.1 Lincs 0.023000 1.380 0.3 Lincs-Mat 0.220800 0.883 0.2 Constraint-V 0.070400 0.634 0.1 Constraint-Vir 0.004400 0.106 0.0 Settle 0.009200 3.404 0.7 ----------------------------------------------------------------------------- Total 522.888 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 1 0.026 0.087 2.8 Force 1 1 21 0.654 2.160 69.4 NB X/F buffer ops. 1 1 41 0.002 0.005 0.2 Write traj. 1 1 2 0.199 0.657 21.1 Update 1 1 21 0.005 0.016 0.5 Constraints 1 1 23 0.051 0.168 5.4 Rest 0.005 0.017 0.5 ----------------------------------------------------------------------------- Total 0.942 3.110 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.942 0.942 100.0 (ns/day) (hour/ns) Performance: 3.851 6.232 Finished mdrun on rank 0 Wed Jun 15 12:09:59 2022 regressiontests-2026.2/complex/nbnxn_rf/reference_s.tpr000066400000000000000000001712001510733302300233360ustar00rootroot00000000000000%$VERSION 2023-dev-20220615-b6691e587crelease `@+@@+@@+SOLOWHW1HHW2HexaneHEXC1CH3C2CH2C3C4C5C6 water+hexaneSystemWater non-WaterOtherrest%%%%%%%%%%%%%%%%@ !!>@(?;+60;_A7 ;7m;_A7 <67߆`< [7]1;7m< [7]1;8vE=>'8|D|D@p@p;n6pi;n6pi;76;76>>AXPAXP?%>P?%>P?%>P?%>P   Ap\Ap\A`nA`nA`nA`nA`nA`nA`nA`nAp\Ap\       `?;??@??V?J~? ?bN?'+@"?/?`A@!??NV@$z?#?U?}@ G?r=mh@l?I=}@?|=F@\?$?h9@;?V?c@?V?y#@.{?>`@( ?&>I@2=q?>Ǯ@?@?H?@;@#?Ǯ@ȴ?(?+@7\)??l@;??"@6@@x?@@E?~@$@?t?u?pbN@-?䛦?lD@'w??}?\j@1hs?ȓu>J@-/?E>@'?Z> Ĝ@,@?\)@'K@ƨ?(@%@-?1@"\@ x?ȴ@4I@ j?A@8@dZ?@5T?ff?̬??dZ?`??ƨ??P???P`?ա??L??{dZ?A%?F?-?=q? =? ?ۥ?K?R?V?h>tj?Ƈ+?>{m?|?O>?/@+S>@^@,?7@j@,>Q@%?K@49X??@:~??7@1#?@^>X@@r?@G@ b>K@@ p>?{@1'>9?\@;>ix?V???-?n? =??S?\?@{?C>@?l> @1?P>5??@)??=q@-?`?@,?w@ ??@#?M?|@$9X??~@>?@%>?o@Q>;??@-O?5??@+ ?y?I@3S?ƨ?@)>?%@$D>?x@,I>ؓu@&?;m@r@hs?>v@ J@?Rn@o?ff?*=q@`??"@?S?/@@j@'w@@X@(b@t@  @'\)@l?`B@m@1X?@I@7+?H@+@.{@o??K@?\?NV@Z?n?7P?˅?o>m?°!?>%??5?>ff@$@-?j@$I@.?+@n@2-??V?@C??"@X?#?%@l@ /?bN@D@ G?x@=q@33?!@!?Ĝ@ G@^?@ ?}@hs?/@C@%?r?!? ????\)??b@ƨ?V? ?p??S@M?`???~v?`?1'?n{?#S?~?tj?@-p??ԛ@0Ĝ?b?ʟ@0>H?@ ??}?R@D?\?O@ ?=q? ?D@<(@? =@>E@ j?V@5@1'@V@M?@{@p?%@ x@?p?x@^5?33?z@ b?E?@?+@@@"@@@ @ @^@"-@ ? ?V@?9X?ٙ@j? ^?ff?%?E@?У?/@O??F@@ %?S?X@+?X?R@ z?dZ??j@t>7?t@->? =@y>j@ @/?|@P@\)?&@;d@?ɺ^?z@9>&y?9X@: J=%?S@3F>F@?? 7L@bN?(>|@?n??v?<(??x?Rn?$?=q?)7L?°!@ @j?ix@!@?yX@@?w =@hs="@#"@=+@!7@n>Kƨ@%?@+@A?@#@9X?@#@/@?o?B\?V?cS?W?Q?kƨ?0 @?333=m@^5?D=D@l?2>2-? =Ƨ?M?I> I?C?> J?mO??;">?p?;m? h?\)?#o>ؓu?^5??I?bN?1'? ?1'??y?@>5?@!?9@:M@ @^5@>@?^5@"n?;?@?陚?n@???1@y??ȓu@??@"?5??`B>b?j?>F?š?ա>cS@ @;?@@@A?33@n@>?(?^?-@??-V@?;d?D@?m>ƨ@?j>P`@?ǍP>ƨ@`?$@)@:?(@%-@:H?V@' =@5T@(@97@&ff@@3F@#ƨ@+@=@" J? ?䛦???x?܋D?7L?K?#?=? 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Ê2wCzC@+B\`C >CSqwTBa C3!iBA>CeI‡ OC´dC- ÝQC*ەAûCB]ӗK#?*`A0"Bƞ@#C†q߇®HCRzC`<©qD/nÍt¥ӬÅbT.Aª^BöǼCC.ڊCXD(PV¨X,B[;JCnœFRC)þBl?4}SA)-C~B|CbW 7~Xçv4ABAx eBG ½BRB|5BЇ°7C# @ǪVEdBCwB: B9B0B_CdT:SC[AB -¬;p@NCqC5C B5zDyCkBsCGÔHÃz;tACm.C@z,HwC3CA΀A:ÊBH6fx`\A8\B_‘C[F'B!8CGA@l9ε~BnB)8BB{CC)(â!O|CC!`^ÙʨCBR_jA`EC9 B~8CBRBA>ÇB3PC\jOk:C*AD.|rtB_BCiC BӖCBD] COC]üx8CU8C ۂP|CSC.Biz BCgBRä9ECClDh5oýCgC4$B0B ?8BR8HCkBH^òslB9COD1CFuDAJC~0B1kBMӸBmc},tVB54[C@[<&B8sd̃CBC^CʦtAtYCBE6_. bA |8*BrB(B cq@GH0BzC@ȕH0eCo:$B}2GC2)CRKlBCrs!RQDJ$n "BYBZ!i,SPAU4B>O9,BlB5WBhClC\*?jBDq&.CDi(YwCA&È-A#B4*KBCA#nfwV@xAWҚCzK¹CCeB8ÌÐregressiontests-2026.2/complex/nbnxn_rf/reference_s.warn000066400000000000000000000015201510733302300234750ustar00rootroot00000000000000WARNING 1 [file topol.top, line 51]: The GROMOS force fields have been parametrized with a physically incorrect multiple-time-stepping scheme for a twin-range cut-off. When used with a single-range cut-off (or a correct Trotter multiple-time-stepping scheme), physical properties, such as the density, might differ from the intended values. Since there are researchers actively working on validating GROMOS with modern integrators we have not yet removed the GROMOS force fields, but you should be aware of these issues and check if molecules in your system are affected before proceeding. Further information is available at https://gitlab.com/gromacs/gromacs/-/issues/2884, and a longer explanation of our decision to remove physically incorrect algorithms can be found at https://doi.org/10.26434/chemrxiv.11474583.v1 . regressiontests-2026.2/complex/nbnxn_rf/topol.top000066400000000000000000000030211510733302300222030ustar00rootroot00000000000000#include "gromos53a6.ff/forcefield.itp" #include "gromos53a6.ff/spce.itp" [ moleculetype ] ; Name nrexcl Hexane 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 CH3 1 HEX C1 1 0 15.035 2 CH2 1 HEX C2 2 0 14.027 3 CH2 1 HEX C3 3 0 14.027 4 CH2 1 HEX C4 4 0 14.027 5 CH2 1 HEX C5 5 0 14.027 6 CH3 1 HEX C6 6 0 15.035 [ bonds ] ; ai aj funct c0 c1 c2 c3 1 2 2 gb_27 2 3 2 gb_27 3 4 2 gb_27 4 5 2 gb_27 5 6 2 gb_27 [ pairs ] ; ai aj funct c0 c1 c2 c3 1 4 1 2 5 1 3 6 1 [ angles ] ; ai aj ak funct c0 c1 c2 c3 1 2 3 2 ga_15 2 3 4 2 ga_15 3 4 5 2 ga_15 4 5 6 2 ga_15 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 1 2 3 4 1 gd_34 gd_34 2 3 4 5 1 gd_34 gd_34 3 4 5 6 1 gd_34 gd_34 [ system ] water+hexane [ molecules ] SOL 400 Hexane 200 regressiontests-2026.2/complex/nbnxn_rzero/000077500000000000000000000000001510733302300210605ustar00rootroot00000000000000regressiontests-2026.2/complex/nbnxn_rzero/README000066400000000000000000000007061510733302300217430ustar00rootroot00000000000000This systems test the non-bonded NxN kernels when two atoms are on top of each other. With reaction-field and PME (not tested) excluded atoms at distance zero should have a non-zero electrostatic energy and zero force. This system also tests LJ parameters not obeing combination rules (only relevant for the x86 SIMD NxN kernels, which are comb.rule specific). This systems also tests periodic interactions within one cluster, as there are only 4 atoms. regressiontests-2026.2/complex/nbnxn_rzero/conf.gro000066400000000000000000000003341510733302300225160ustar00rootroot00000000000000DIPS 4 1DIP A 1 0.230 0.228 0.113 1DIP B 2 0.230 0.228 0.113 2DIP A 3 1.850 1.798 0.039 2DIP B 4 1.846 1.834 0.026 2.2 2.2 2.2 regressiontests-2026.2/complex/nbnxn_rzero/grompp.mdp000066400000000000000000000246341510733302300230770ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: mark (1302) ; On host: amd2 ; At date: Wed Dec 19 13:43:26 2012 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0 dt = 0.002 nsteps = 20 ; For exact run continuation or redoing part of a run init-step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 100 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld-seed = 1993 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 10 emstep = 0.01 ; Max number of iterations in relax-shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 1000 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 20 nstvout = 20 nstfout = 20 ; Output frequency for energies to log file and energy file nstlog = 0 nstcalcenergy = 20 nstenergy = 20 ; Output frequency and precision for .xtc file nstxtcout = 0 xtc-precision = 1000 ; This selects the subset of atoms for the .xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; Selection of energy groups energygrps = ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) cutoff-scheme = verlet ; nblist update frequency nstlist = 20 ; ns algorithm (simple or grid) ns-type = Grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-drift = -1 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 1.08 ; long-range cut-off for switched potentials rlistlong = -1 nstcalclr = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = reaction-field coulomb-modifier = Potential-shift-Verlet rcoulomb-switch = 0 rcoulomb = 1.0 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon-rf = 0 ; Method for doing Van der Waals vdw-type = Cut-off vdw-modifier = Potential-shift-Verlet ; cut-off lengths rvdw-switch = 0 rvdw = 1.0 ; Apply long range dispersion corrections for Energy and Pressure DispCorr = No ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Seperate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier-nx = 0 fourier-ny = 0 fourier-nz = 0 ; EWALD/PME/PPPM parameters pme-order = 4 ewald-rtol = 1e-05 ewald-geometry = 3d epsilon-surface = 0 optimize-fft = no ; IMPLICIT SOLVENT ALGORITHM implicit-solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb-algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 1 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 1 ; Dielectric coefficient of the implicit solvent gb-epsilon-solvent = 80 ; Salt concentration in M for Generalized Born models gb-saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa-surface-tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling tcoupl = No nsttcouple = -1 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc-grps = ; Time constant (ps) and reference temperature (K) tau-t = ref-t = ; pressure coupling pcoupl = No pcoupltype = Isotropic nstpcouple = -1 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau-p = 1 compressibility = ref-p = ; Scaling of reference coordinates, No, All or COM refcoord-scaling = No ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = ; Number of time points to use for specifying annealing in each group annealing-npoints = ; List of times at the annealing points for each group annealing-time = ; Temp. at each annealing point, for each group. annealing-temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen-vel = no gen-temp = 300 gen-seed = 173529 ; OPTIONS FOR BONDS constraints = none ; Type of constraint algorithm constraint-algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = no ; Relative tolerance of shake shake-tol = 0.0001 ; Highest order in the expansion of the constraint coupling matrix lincs-order = 4 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 1 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp-excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype = wall-density = wall-ewald-zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant-force pull = no ; ENFORCED ROTATION ; Enforced rotation: No or Yes rotation = no ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Conservative ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre-fc = 1000 disre-tau = 0 ; Output frequency for pair distances to energy file nstdisreout = 100 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 100 ; Free energy variables free-energy = no couple-moltype = couple-lambda0 = vdw-q couple-lambda1 = vdw-q couple-intramol = no init-lambda = -1 init-lambda-state = 0 delta-lambda = 0 nstdhdl = 100 fep-lambdas = mass-lambdas = coul-lambdas = vdw-lambdas = bonded-lambdas = restraint-lambdas = temperature-lambdas = calc-lambda-neighbors = 0 init-lambda-weights = dhdl-print-energy = no sc-alpha = 0 sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; simulated tempering variables simulated-tempering = no simulated-tempering-scaling = geometric sim-temp-low = 300 sim-temp-high = 300 ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = E-xt = E-y = E-yt = E-z = E-zt = ; AdResS parameters adress = no ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 regressiontests-2026.2/complex/nbnxn_rzero/reference_d.edr000066400000000000000000000023541510733302300240210ustar00rootroot00000000000000&BondkJ/molLJ (SR)kJ/mol Coulomb (SR)kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol TemperatureKPressurebarVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-restK_ R?`bM@ Q*É6بVtE`@ A$#Q?lϮ*3@ u?Q q=g?/OfpԄn.&?ybsԄn.@ qՓ"$f2?yb"$f*?S5w8Ȯ!)?;'p=?;#H@ @M풞p=@ @M풞o@ 4|?Q q=_ R?zG{?`bM?hp ؿSi@?Dz,@يv@ @MǢ=>?- h?'74a ?պ&a ?Dc{|L?պP{|L?>L?࿯ #o 6Y[&:6?{UX>[&:8U@W!^ ?{UX>ܿ!^/?,7셔ƿ`zlDC@MǢ=>regressiontests-2026.2/complex/nbnxn_rzero/reference_d.log000066400000000000000000000321221510733302300240240ustar00rootroot00000000000000Log file opened on Thu Dec 20 14:17:02 2012 Host: amd2 pid: 32978 nodeid: 0 nnodes: 1 Gromacs version: VERSION 4.6-beta2-dev-20121220-4d3a2d4 GIT SHA1 hash: 4d3a2d48d7bdde9d1297230221ea2d088af0e8cc Branched from: 66ba29b16bd066b88f06813f62f43a5233723780 (1 newer local commits) Precision: double MPI library: none OpenMP support: disabled GPU support: disabled invsqrt routine: (1.0/sqrt(x)) CPU acceleration: None FFT library: fftpack (built-in) Large file support: enabled RDTSCP usage: enabled Built on: Thu Dec 20 14:12:15 CET 2012 Built by: mark@amd2 [CMAKE] Build OS/arch: Linux 3.2.0-29-generic x86_64 Build CPU vendor: AuthenticAMD Build CPU brand: AMD Opteron(tm) Processor 6176 Build CPU family: 16 Model: 9 Stepping: 1 Build CPU features: apic clfsh cmov cx8 cx16 htt lahf_lm misalignsse mmx msr nonstop_tsc pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a C compiler: /usr/bin/gcc-4.7 GNU gcc-4.7 (Ubuntu/Linaro 4.7.2-4precise1) 4.7.2 C compiler flags: -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -Wno-unknown-pragmas -O0 -g :-) G R O M A C S (-: Groningen Machine for Chemical Simulation :-) VERSION 4.6-beta2-dev-20121220-4d3a2d4 (-: Written by Emile Apol, Rossen Apostolov, Herman J.C. Berendsen, Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra, Gerrit Groenhof, Peter Kasson, Per Larsson, Pieter Meulenhoff, Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz, Michael Shirts, Alfons Sijbers, Peter Tieleman, Berk Hess, David van der Spoel, and Erik Lindahl. Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2010, The GROMACS development team at Uppsala University & The Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. :-) mdrun_d (double precision) (-: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md nsteps = 20 init-step = 0 cutoff-scheme = Verlet ns_type = Grid nstlist = 20 ndelta = 2 nstcomm = 100 comm-mode = Linear nstlog = 0 nstxout = 20 nstvout = 20 nstfout = 20 nstcalcenergy = 20 nstenergy = 20 nstxtcout = 0 init-t = 0 delta-t = 0.002 xtcprec = 1000 fourierspacing = 0.12 nkx = 0 nky = 0 nkz = 0 pme-order = 4 ewald-rtol = 1e-05 ewald-geometry = 0 epsilon-surface = 0 optimize-fft = FALSE ePBC = xyz bPeriodicMols = FALSE bContinuation = FALSE bShakeSOR = FALSE etc = No bPrintNHChains = FALSE nsttcouple = -1 epc = No epctype = Isotropic nstpcouple = -1 tau-p = 1 ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress (3x3): compress[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 verlet-buffer-drift = -1 rlist = 1.08 rlistlong = 1.08 nstcalclr = 20 rtpi = 0.05 coulombtype = Reaction-Field coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1 vdwtype = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1 epsilon-r = 1 epsilon-rf = inf tabext = 1 implicit-solvent = No gb-algorithm = Still gb-epsilon-solvent = 80 nstgbradii = 1 rgbradii = 1 gb-saltconc = 0 gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation sa-surface-tension = 2.05016 DispCorr = No bSimTemp = FALSE free-energy = no nwall = 0 wall-type = 9-3 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = no rotation = FALSE disre = No disre-weighting = Conservative disre-mixed = FALSE dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orires-fc = 0 orires-tau = 0 nstorireout = 100 dihre-fc = 0 em-stepsize = 0.01 em-tol = 10 niter = 20 fc-stepsize = 0 nstcgsteep = 1000 nbfgscorr = 10 ConstAlg = Lincs shake-tol = 0.0001 lincs-order = 4 lincs-warnangle = 30 lincs-iter = 1 bd-fric = 0 ld-seed = 1993 cos-accel = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} adress = FALSE userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 grpopts: nrdf: 9 ref-t: 0 tau-t: 0 anneal: No ann-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 efield-x: n = 0 efield-xt: n = 0 efield-y: n = 0 efield-yt: n = 0 efield-z: n = 0 efield-zt: n = 0 bQMMM = FALSE QMconstraints = 0 QMMMscheme = 0 scalefactor = 1 qm-opts: ngQM = 0 Detecting CPU-specific acceleration. Present hardware specification: Vendor: AuthenticAMD Brand: AMD Opteron(tm) Processor 6176 Family: 16 Model: 9 Stepping: 1 Features: apic clfsh cmov cx8 cx16 htt lahf_lm misalignsse mmx msr nonstop_tsc pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a Acceleration most likely to fit this hardware: SSE2 Acceleration selected at GROMACS compile time: None Binary not matching hardware - you might be losing performance. Acceleration most likely to fit this hardware: SSE2 Acceleration selected at GROMACS compile time: None Cut-off's: NS: 1.08 Coulomb: 1 LJ: 1 Reaction-Field: epsRF = 0, rc = 1, krf = 0.5, crf = 1.5, epsfac = 138.935 The electrostatics potential has its minimum at r = 1 System total charge: 0.000 Using plain C 4x4 non-bonded kernels Using full Lennard-Jones parameter combination matrix Potential shift: LJ r^-12: 1.000 r^-6 1.000 Removing pbc first time Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest There are: 4 Atoms Initial temperature: 0 K Started mdrun on node 0 Thu Dec 20 14:17:02 2012 Step Time Lambda 0 0.00000 0.00000 Energies (kJ/mol) Bond LJ (SR) Coulomb (SR) Potential Kinetic En. 3.70250e+00 -1.25800e-02 -1.02882e-01 3.58704e+00 3.51700e-03 Total Energy Temperature Pressure (bar) 3.59056e+00 9.39990e-02 -3.80054e+00 Step Time Lambda 20 0.04000 0.00000 Writing checkpoint, step 20 at Thu Dec 20 14:17:02 2012 Energies (kJ/mol) Bond LJ (SR) Coulomb (SR) Potential Kinetic En. 1.41986e+00 -1.24219e-02 -4.75131e-02 1.35993e+00 2.22844e+00 Total Energy Temperature Pressure (bar) 3.58837e+00 5.95597e+01 8.18075e-01 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) Bond LJ (SR) Coulomb (SR) Potential Kinetic En. 2.56118e+00 -1.25010e-02 -7.51974e-02 2.47348e+00 1.11598e+00 Total Energy Temperature Pressure (bar) 3.58946e+00 2.98268e+01 -1.49123e+00 Total Virial (kJ/mol) 5.81355e-02 -2.11289e-01 9.23753e-02 -2.11289e-01 2.20746e+00 -7.81374e-01 9.23753e-02 -7.81374e-01 2.84740e-01 Pressure (bar) -1.34948e-01 3.24770e-01 -1.63135e-01 3.24770e-01 -3.84771e+00 1.34179e+00 -1.63135e-01 1.34179e+00 -4.91050e-01 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.000180 0.002 4.9 NxN RF Elec. + VdW [F] 0.000608 0.023 70.1 NxN RF Elec. + VdW [V&F] 0.000064 0.003 10.5 Shift-X 0.000008 0.000 0.1 Bonds 0.000042 0.002 7.5 Virial 0.000098 0.002 5.3 Stop-CM 0.000008 0.000 0.2 Calc-Ekin 0.000016 0.000 1.3 ----------------------------------------------------------------------------- Total 0.033 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G Computing: Nodes Th. Count Wall t (s) G-Cycles % ----------------------------------------------------------------------------- Neighbor search 1 1 2 0.001 0.002 5.7 Force 1 1 21 0.001 0.002 5.7 NB X/F buffer ops. 1 1 40 0.000 0.000 0.3 Write traj. 1 1 2 0.008 0.020 74.1 Update 1 1 21 0.000 0.000 0.5 Rest 1 0.002 0.004 13.7 ----------------------------------------------------------------------------- Total 1 0.011 0.027 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.000 0.011 0.0 (ns/day) (hour/ns) Performance: 326.623 0.073 Finished mdrun on node 0 Thu Dec 20 14:17:02 2012 regressiontests-2026.2/complex/nbnxn_rzero/reference_d.tpr000066400000000000000000000052741510733302300240600ustar00rootroot00000000000000'&VERSION 4.6-beta2-dev-20121220-4d3a2d4Rrelease@@@ABDIPdipolesSystemOtherrest""""@(??WKS> 28?WKS> 28?WKS> 28?gKS> 28@@@4?@4?@4@4 ?p =q?/v?hr!?p =q?/v?hr!??ěS?+?7KƧ?XbM?vȴ9?d ?`bM@@?GzH?GzH?????@T??陙@ffffff?nO;?Q>h??6C-@?333333d?@@dd?zG{@$@>@"@?regressiontests-2026.2/complex/nbnxn_rzero/reference_d.trr000066400000000000000000000016101510733302300240500ustar00rootroot00000000000000 GMX_trn_fileH```@@@?p =q?/v?hr!?p =q?/v?hr!??ěS?+?7KƧ?XbM?vȴ9%`(J/b"0Tǒ@%.@@H8N8@/Ρ3i u@e KROA1A@3 {֙e@Ooii GMX_trn_fileH```?zG{@@@?cFK?%oW?a5-+?}NK?8(yE??x}Y??^?ٴ-_?\?;??)|`S$exQp2?\_?cM?o׳U 6`?әxv˿U{!ý?[$Z@K=H>\,>ҙVFc??-)@b^@bv A=ЕR?zG{?`bM?nK]B?c@@eBn=%?Ql%=II$=^?=^D>!qx̾x=ξ޻@ Y =MY >aBn=&regressiontests-2026.2/complex/nbnxn_rzero/reference_s.log000066400000000000000000000321071510733302300240460ustar00rootroot00000000000000Log file opened on Thu Dec 20 14:12:35 2012 Host: amd2 pid: 26323 nodeid: 0 nnodes: 1 Gromacs version: VERSION 4.6-beta2-dev-20121220-4d3a2d4 GIT SHA1 hash: 4d3a2d48d7bdde9d1297230221ea2d088af0e8cc Branched from: 66ba29b16bd066b88f06813f62f43a5233723780 (1 newer local commits) Precision: single MPI library: none OpenMP support: disabled GPU support: disabled invsqrt routine: (1.0/sqrt(x)) CPU acceleration: None FFT library: fftpack (built-in) Large file support: enabled RDTSCP usage: enabled Built on: Thu Dec 20 14:02:47 CET 2012 Built by: mark@amd2 [CMAKE] Build OS/arch: Linux 3.2.0-29-generic x86_64 Build CPU vendor: AuthenticAMD Build CPU brand: AMD Opteron(tm) Processor 6176 Build CPU family: 16 Model: 9 Stepping: 1 Build CPU features: apic clfsh cmov cx8 cx16 htt lahf_lm misalignsse mmx msr nonstop_tsc pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a C compiler: /usr/bin/gcc-4.7 GNU gcc-4.7 (Ubuntu/Linaro 4.7.2-4precise1) 4.7.2 C compiler flags: -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -Wno-unknown-pragmas -O0 -g :-) G R O M A C S (-: Groningen Machine for Chemical Simulation :-) VERSION 4.6-beta2-dev-20121220-4d3a2d4 (-: Written by Emile Apol, Rossen Apostolov, Herman J.C. Berendsen, Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra, Gerrit Groenhof, Peter Kasson, Per Larsson, Pieter Meulenhoff, Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz, Michael Shirts, Alfons Sijbers, Peter Tieleman, Berk Hess, David van der Spoel, and Erik Lindahl. Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2010, The GROMACS development team at Uppsala University & The Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. :-) mdrun (-: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md nsteps = 20 init-step = 0 cutoff-scheme = Verlet ns_type = Grid nstlist = 20 ndelta = 2 nstcomm = 100 comm-mode = Linear nstlog = 0 nstxout = 20 nstvout = 20 nstfout = 20 nstcalcenergy = 20 nstenergy = 20 nstxtcout = 0 init-t = 0 delta-t = 0.002 xtcprec = 1000 fourierspacing = 0.12 nkx = 0 nky = 0 nkz = 0 pme-order = 4 ewald-rtol = 1e-05 ewald-geometry = 0 epsilon-surface = 0 optimize-fft = FALSE ePBC = xyz bPeriodicMols = FALSE bContinuation = FALSE bShakeSOR = FALSE etc = No bPrintNHChains = FALSE nsttcouple = -1 epc = No epctype = Isotropic nstpcouple = -1 tau-p = 1 ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress (3x3): compress[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 verlet-buffer-drift = -1 rlist = 1.08 rlistlong = 1.08 nstcalclr = 20 rtpi = 0.05 coulombtype = Reaction-Field coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1 vdwtype = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1 epsilon-r = 1 epsilon-rf = inf tabext = 1 implicit-solvent = No gb-algorithm = Still gb-epsilon-solvent = 80 nstgbradii = 1 rgbradii = 1 gb-saltconc = 0 gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation sa-surface-tension = 2.05016 DispCorr = No bSimTemp = FALSE free-energy = no nwall = 0 wall-type = 9-3 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = no rotation = FALSE disre = No disre-weighting = Conservative disre-mixed = FALSE dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orires-fc = 0 orires-tau = 0 nstorireout = 100 dihre-fc = 0 em-stepsize = 0.01 em-tol = 10 niter = 20 fc-stepsize = 0 nstcgsteep = 1000 nbfgscorr = 10 ConstAlg = Lincs shake-tol = 0.0001 lincs-order = 4 lincs-warnangle = 30 lincs-iter = 1 bd-fric = 0 ld-seed = 1993 cos-accel = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} adress = FALSE userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 grpopts: nrdf: 9 ref-t: 0 tau-t: 0 anneal: No ann-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 efield-x: n = 0 efield-xt: n = 0 efield-y: n = 0 efield-yt: n = 0 efield-z: n = 0 efield-zt: n = 0 bQMMM = FALSE QMconstraints = 0 QMMMscheme = 0 scalefactor = 1 qm-opts: ngQM = 0 Detecting CPU-specific acceleration. Present hardware specification: Vendor: AuthenticAMD Brand: AMD Opteron(tm) Processor 6176 Family: 16 Model: 9 Stepping: 1 Features: apic clfsh cmov cx8 cx16 htt lahf_lm misalignsse mmx msr nonstop_tsc pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a Acceleration most likely to fit this hardware: SSE2 Acceleration selected at GROMACS compile time: None Binary not matching hardware - you might be losing performance. Acceleration most likely to fit this hardware: SSE2 Acceleration selected at GROMACS compile time: None Cut-off's: NS: 1.08 Coulomb: 1 LJ: 1 Reaction-Field: epsRF = 0, rc = 1, krf = 0.5, crf = 1.5, epsfac = 138.935 The electrostatics potential has its minimum at r = 1 System total charge: 0.000 Using plain C 4x4 non-bonded kernels Using full Lennard-Jones parameter combination matrix Potential shift: LJ r^-12: 1.000 r^-6 1.000 Removing pbc first time Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest There are: 4 Atoms Initial temperature: 0 K Started mdrun on node 0 Thu Dec 20 14:12:35 2012 Step Time Lambda 0 0.00000 0.00000 Energies (kJ/mol) Bond LJ (SR) Coulomb (SR) Potential Kinetic En. 3.70250e+00 -1.25800e-02 -1.02875e-01 3.58705e+00 3.51700e-03 Total Energy Temperature Pressure (bar) 3.59057e+00 9.39991e-02 -3.80054e+00 Step Time Lambda 20 0.04000 0.00000 Writing checkpoint, step 20 at Thu Dec 20 14:12:35 2012 Energies (kJ/mol) Bond LJ (SR) Coulomb (SR) Potential Kinetic En. 1.41987e+00 -1.24219e-02 -4.75464e-02 1.35991e+00 2.22844e+00 Total Energy Temperature Pressure (bar) 3.58835e+00 5.95597e+01 8.18056e-01 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) Bond LJ (SR) Coulomb (SR) Potential Kinetic En. 2.56119e+00 -1.25010e-02 -7.52106e-02 2.47348e+00 1.11598e+00 Total Energy Temperature Pressure (bar) 3.58946e+00 2.98269e+01 -1.49124e+00 Total Virial (kJ/mol) 5.81408e-02 -2.11294e-01 9.23764e-02 -2.11290e-01 2.20746e+00 -7.81376e-01 9.23775e-02 -7.81375e-01 2.84740e-01 Pressure (bar) -1.34962e-01 3.24774e-01 -1.63134e-01 3.24759e-01 -3.84771e+00 1.34179e+00 -1.63138e-01 1.34179e+00 -4.91050e-01 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.000180 0.002 4.9 NxN RF Elec. + VdW [F] 0.000608 0.023 70.1 NxN RF Elec. + VdW [V&F] 0.000064 0.003 10.5 Shift-X 0.000008 0.000 0.1 Bonds 0.000042 0.002 7.5 Virial 0.000098 0.002 5.3 Stop-CM 0.000008 0.000 0.2 Calc-Ekin 0.000016 0.000 1.3 ----------------------------------------------------------------------------- Total 0.033 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G Computing: Nodes Th. Count Wall t (s) G-Cycles % ----------------------------------------------------------------------------- Neighbor search 1 1 2 0.001 0.002 0.8 Force 1 1 21 0.001 0.002 0.8 NB X/F buffer ops. 1 1 40 0.000 0.000 0.0 Write traj. 1 1 2 0.075 0.196 84.9 Update 1 1 21 0.000 0.000 0.1 Rest 1 0.012 0.031 13.4 ----------------------------------------------------------------------------- Total 1 0.088 0.231 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.010 0.088 11.4 (ns/day) (hour/ns) Performance: 41.272 0.582 Finished mdrun on node 0 Thu Dec 20 14:12:35 2012 regressiontests-2026.2/complex/nbnxn_rzero/reference_s.tpr000066400000000000000000000040241510733302300240670ustar00rootroot00000000000000'&VERSION 4.6-beta2-dev-20121220-4d3a2d4Rrelease@ @ @ ABDIPdipolesSystemOtherrest""""@(?:`5]:`5]:`5];?`6]E@E@A?A?AA >k>ix=l>k>ix=l??$=w?I?<=Ld ?`bMDz?=q?=q?????B??L@33<t=7'Ŭ?8ѷ@>d?Dzdd<# A AA@@?regressiontests-2026.2/complex/nbnxn_rzero/reference_s.trr000066400000000000000000000010201510733302300240620ustar00rootroot00000000000000 GMX_trn_file$000@ @ @ >k>ix=l>k>ix=l??$=w?I?<+(%FA)s@E@$f IC/ |A.,B| GMX_trn_file$000=# @ @ @ >k>i/B=; >ku>iD=睵??=?b?߿F'8\= =7R/)0ft@/$?Y?*ѼE7BҾ~AG#ךBregressiontests-2026.2/complex/nbnxn_rzero/reference_s.warn000066400000000000000000000000001510733302300242170ustar00rootroot00000000000000regressiontests-2026.2/complex/nbnxn_rzero/topol.top000066400000000000000000000014201510733302300227360ustar00rootroot00000000000000[ defaults ] ; nbfunc comb-rule gen-pairs 1 3 no [ atomtypes ] ;name at.num mass charge ptype sigma epsilon A 6 20.0 0.000 A 0.3 0.5 B 6 20.0 0.000 A 0.3 1.0 [ nonbond_params ] ; i j func sigma epsilon A B 1 0.3 0.5 [ moleculetype ] ; molname nrexcl DIP 1 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 A 1 DIP A 1 1.0 2 B 1 DIP B 1 -1.0 [ bonds ] ; i j funct length force.c. 1 2 1 0.0 5000 [ system ] dipoles [ molecules ] DIP 2 regressiontests-2026.2/complex/nbnxn_vsite/000077500000000000000000000000001510733302300210515ustar00rootroot00000000000000regressiontests-2026.2/complex/nbnxn_vsite/README000066400000000000000000000011271510733302300217320ustar00rootroot00000000000000This system tests the nonbonded NxN kernel with Lorentz-Berthelot combination rules (only relevant for x86 SIMD kernels), virtual sites and pressure coupling. This means the vsite OpenMP code is also tested. Forces and velocities are not compared because they are not reprodicible within tolerance. At one time, this test did not work with MPI parallelization. That might have been because the box size was very tight wrt cutoff. This has now been relaxed. Further, verlet-buffer-list is now -1 to hard-code rlist, so that the automatic increase of rlist with GPUs does not make the DD impossible. regressiontests-2026.2/complex/nbnxn_vsite/conf.gro000066400000000000000000001744601510733302300225230ustar00rootroot00000000000000Protein 923 16ALA MN1 1 2.290 1.284 0.651 -0.1858 -0.0917 -0.7505 16ALA MN2 2 2.255 1.234 0.599 -1.1377 -0.2564 -0.0206 16ALA N 3 2.268 1.263 0.624 -0.6369 0.1916 0.4813 16ALA H1 4 2.335 1.300 0.690 0.3054 -1.2421 0.2772 16ALA H2 5 2.231 1.176 0.660 -1.6276 1.0689 0.8642 16ALA H3 6 2.314 1.247 0.536 -0.4478 0.1836 0.8193 16ALA CA 7 2.158 1.359 0.606 -0.2403 0.4514 0.2363 16ALA HA 8 2.191 1.443 0.544 -0.7515 1.5992 -0.3626 16ALA MCB1 9 2.034 1.254 0.570 0.0953 0.4253 -0.9694 16ALA MCB2 10 2.046 1.306 0.495 0.4635 0.7871 -0.6731 16ALA CB 11 2.045 1.284 0.536 -0.2727 0.0090 -0.8891 16ALA HB1 12 2.005 1.208 0.603 -1.7981 -0.3616 -1.8650 16ALA HB2 13 1.966 1.354 0.510 0.5741 0.3639 0.5959 16ALA HB3 14 2.083 1.236 0.446 0.7997 -0.6955 -1.8265 16ALA C 15 2.096 1.411 0.735 -0.7250 0.2110 0.1038 16ALA O 16 2.048 1.334 0.818 0.3648 -0.7055 -0.0630 17ALA N 17 2.105 1.543 0.756 0.0418 0.1999 -0.0960 17ALA H 18 2.150 1.597 0.684 -0.7225 0.2132 -2.1150 17ALA CA 19 2.059 1.620 0.869 -0.4398 0.0039 -0.1538 17ALA HA 20 1.974 1.566 0.911 1.1785 1.3029 0.5010 17ALA MCB1 21 2.201 1.638 0.954 -0.4713 0.1115 -0.1235 17ALA MCB2 22 2.139 1.610 1.015 -0.2603 -0.8305 -0.2945 17ALA CB 23 2.165 1.624 0.979 -0.2062 0.0503 -1.0860 17ALA HB1 24 2.260 1.656 0.937 -1.3715 2.1544 -1.6008 17ALA HB2 25 2.134 1.694 1.057 -1.9308 -2.0213 -1.7179 17ALA HB3 26 2.176 1.524 1.023 1.9568 -0.4916 -0.8207 17ALA C 27 2.006 1.755 0.824 -0.2984 0.0994 -0.0372 17ALA OC1 28 2.080 1.844 0.777 0.2977 -0.2242 0.2608 17ALA OC2 29 1.883 1.769 0.840 -0.3949 -0.8543 0.2069 18SOL OW 30 2.077 2.016 1.314 0.9599 0.0339 0.6763 18SOL HW1 31 2.034 2.049 1.235 -0.0353 1.0000 1.5425 18SOL HW2 32 2.006 2.003 1.377 1.4430 -2.3890 0.9835 19SOL OW 33 0.473 1.736 1.421 0.1930 0.0570 -0.4974 19SOL HW1 34 0.476 1.640 1.416 -2.3856 -0.2108 -0.3059 19SOL HW2 35 0.424 1.762 1.343 0.1355 1.1383 -0.1324 20SOL OW 36 1.133 2.233 0.246 -0.2846 -0.0723 0.1330 20SOL HW1 37 1.053 2.189 0.275 -0.0876 -0.6797 -0.2084 20SOL HW2 38 1.117 2.253 0.154 0.7572 -2.3398 -0.7096 21SOL OW 39 2.332 1.077 0.112 0.1661 -0.5655 0.5422 21SOL HW1 40 2.343 0.987 0.144 -0.2384 -0.9483 -0.3174 21SOL HW2 41 2.341 1.070 0.017 0.9065 0.4484 0.4947 22SOL OW 42 1.177 0.671 1.491 -0.0527 0.2718 0.3845 22SOL HW1 43 1.134 0.752 1.517 -0.3857 -0.5130 3.0146 22SOL HW2 44 1.216 0.637 1.572 -1.9274 -3.2408 0.3375 23SOL OW 45 1.086 0.659 0.070 -0.5705 0.6191 0.0943 23SOL HW1 46 1.173 0.664 0.110 -0.4619 1.1608 -0.1740 23SOL HW2 47 2.280 1.802 1.648 -0.5921 0.8937 -0.0222 24SOL OW 48 0.480 1.209 1.530 -0.1501 -0.6766 0.5128 24SOL HW1 49 0.495 1.159 1.450 -0.8665 0.0035 -0.0955 24SOL HW2 50 0.567 1.220 1.568 0.4194 -0.1091 -0.7702 25SOL OW 51 1.873 0.984 0.469 0.2631 -0.7600 0.2340 25SOL HW1 52 1.790 1.029 0.453 1.2425 1.7529 1.0297 25SOL HW2 53 1.931 1.016 0.400 1.0616 -0.7558 0.8710 26SOL OW 54 0.116 1.227 1.202 -0.0740 0.4966 -0.5329 26SOL HW1 55 0.152 1.314 1.222 -1.0733 1.1338 -1.2609 26SOL HW2 56 0.135 1.214 1.109 -0.0876 -0.0050 -0.4730 27SOL OW 57 1.819 0.972 1.097 0.3177 -0.0231 0.0298 27SOL HW1 58 1.885 0.912 1.061 0.2950 0.9698 -1.9979 27SOL HW2 59 1.823 1.049 1.041 -1.3055 0.8994 0.9831 28SOL OW 60 0.264 1.812 1.601 0.2637 -0.5448 -0.3610 28SOL HW1 61 0.333 1.780 1.543 0.7647 0.3805 -0.3195 28SOL HW2 62 0.270 1.907 1.595 0.2092 -0.4062 1.0435 29SOL OW 63 1.668 1.152 0.134 0.1453 0.3621 -0.0661 29SOL HW1 64 1.745 1.124 0.084 -0.7444 0.8337 -1.9163 29SOL HW2 65 1.676 1.107 0.218 2.2296 0.1292 -0.2473 30SOL OW 66 0.476 0.855 1.000 -0.1426 -0.6147 0.0646 30SOL HW1 67 0.571 0.843 0.994 0.0971 -2.0395 2.7360 30SOL HW2 68 0.465 0.942 1.036 0.0497 -0.3003 -0.5857 31SOL OW 69 1.280 1.519 1.411 -0.0756 1.0192 -0.3362 31SOL HW1 70 1.359 1.485 1.453 0.6309 1.0692 -1.5144 31SOL HW2 71 1.279 1.478 1.324 -0.3030 2.3979 -1.0588 32SOL OW 72 0.865 1.494 0.998 0.2091 0.5414 0.5744 32SOL HW1 73 0.924 1.419 1.007 -0.4958 -0.3211 -1.0105 32SOL HW2 74 0.899 1.558 1.061 1.3783 -0.7449 1.4214 33SOL OW 75 1.868 2.057 1.519 0.0088 0.1257 0.2829 33SOL HW1 76 1.781 2.030 1.549 0.1072 -1.1952 -0.4250 33SOL HW2 77 1.903 2.109 1.591 -1.0471 0.0199 0.9298 34SOL OW 78 0.587 2.040 0.255 0.7021 0.2545 -0.3491 34SOL HW1 79 0.549 1.968 0.204 2.7311 -0.4995 -1.0599 34SOL HW2 80 0.639 1.997 0.322 -0.2375 1.2234 1.1427 35SOL OW 81 1.865 0.727 0.341 0.0475 -0.6714 -0.1112 35SOL HW1 82 1.802 0.759 0.276 -0.7609 -1.2800 0.3286 35SOL HW2 83 1.916 0.805 0.365 -1.0535 0.0529 0.0796 36SOL OW 84 0.959 0.484 1.123 -0.1387 -0.4398 0.3825 36SOL HW1 85 0.951 0.393 1.095 0.9850 -0.1912 -1.0488 36SOL HW2 86 0.950 0.481 1.218 -1.0490 -1.8833 0.3236 37SOL OW 87 2.227 0.725 0.933 -0.0631 -0.0640 0.0833 37SOL HW1 88 2.257 0.635 0.937 -0.2853 -0.1249 0.6198 37SOL HW2 89 2.301 0.773 0.895 0.1347 -0.4366 -0.0155 38SOL OW 90 0.634 0.530 0.490 0.2686 0.1648 0.1634 38SOL HW1 91 0.671 0.606 0.536 1.5875 -0.5293 0.3574 38SOL HW2 92 0.656 0.545 0.398 0.4655 0.0658 0.1925 39SOL OW 93 2.354 0.266 0.697 -0.0831 -0.0912 -0.4050 39SOL HW1 94 2.281 0.226 0.650 -0.0963 -0.8010 0.1778 39SOL HW2 95 0.049 0.191 0.731 -0.3557 0.3402 1.1381 40SOL OW 96 0.552 2.340 0.024 -0.3466 -0.1791 -0.3259 40SOL HW1 97 0.527 2.264 0.076 -0.5311 -0.0966 -0.2908 40SOL HW2 98 0.644 2.325 0.003 -0.2233 -0.1384 0.1540 41SOL OW 99 0.014 1.417 0.355 -0.3978 0.0401 0.7155 41SOL HW1 100 0.074 1.460 0.294 -3.4718 0.0385 -3.2875 41SOL HW2 101 2.313 1.487 0.387 -2.0406 -0.1243 -1.3038 42SOL OW 102 0.455 1.463 1.386 -0.0212 -0.4283 -0.8983 42SOL HW1 103 0.439 1.393 1.449 1.8959 -0.0040 0.2517 42SOL HW2 104 0.550 1.473 1.384 0.0320 3.2391 0.4992 43SOL OW 105 0.454 0.027 1.434 0.4550 -0.6243 -0.0281 43SOL HW1 106 0.516 0.071 1.376 1.0073 -1.4217 -0.0847 43SOL HW2 107 0.393 2.337 1.375 0.5031 -0.7537 0.0210 44SOL OW 108 0.356 0.855 1.436 0.2797 -0.0535 0.3786 44SOL HW1 109 0.373 0.949 1.441 1.6109 -0.2808 1.2265 44SOL HW2 110 0.288 0.839 1.502 -0.0550 0.3192 0.1298 45SOL OW 111 1.791 0.523 0.514 0.6424 -0.9640 0.1669 45SOL HW1 112 1.708 0.489 0.480 0.1470 0.0247 0.2860 45SOL HW2 113 1.815 0.593 0.453 1.2003 -0.9828 0.3497 46SOL OW 114 1.003 0.121 0.512 0.2507 -0.6219 0.0623 46SOL HW1 115 0.934 0.177 0.548 0.3616 0.3070 -1.0469 46SOL HW2 116 1.004 0.140 0.419 1.1474 -1.5859 -0.1714 47SOL OW 117 1.810 1.575 0.611 0.1387 -0.1266 0.2976 47SOL HW1 118 1.772 1.489 0.628 -1.2289 0.2190 -0.5918 47SOL HW2 119 1.786 1.627 0.688 -1.2827 0.0598 -0.2054 48SOL OW 120 1.073 0.891 1.593 -0.5640 -0.0447 -0.0614 48SOL HW1 121 1.154 0.940 1.608 -0.3329 0.8397 -2.7978 48SOL HW2 122 1.007 0.959 1.577 -1.6598 -0.7513 0.9862 49SOL OW 123 1.429 0.814 0.538 0.4854 -0.4350 0.2231 49SOL HW1 124 1.417 0.908 0.549 -0.5162 -0.0877 -2.2468 49SOL HW2 125 1.353 0.775 0.581 -0.5862 0.2191 -0.9475 50SOL OW 126 1.428 1.046 1.279 0.4151 -0.4024 -0.1440 50SOL HW1 127 1.494 0.980 1.257 0.5989 0.1815 -1.6353 50SOL HW2 128 1.479 1.123 1.306 0.2641 -0.3958 0.1342 51SOL OW 129 0.568 0.236 0.218 -0.4290 0.4077 -0.0082 51SOL HW1 130 0.641 0.241 0.279 1.4001 -1.3209 -1.6843 51SOL HW2 131 0.569 0.146 0.186 -3.5147 0.1287 -0.1531 52SOL OW 132 0.227 1.477 1.245 0.3613 0.0629 -0.1914 52SOL HW1 133 0.195 1.565 1.264 0.3426 -0.1968 1.2958 52SOL HW2 134 0.315 1.475 1.282 1.5991 0.2028 -2.5966 53SOL OW 135 1.629 1.103 0.404 0.0744 0.0417 -0.7780 53SOL HW1 136 1.582 1.061 0.476 0.9005 1.5156 0.8058 53SOL HW2 137 1.560 1.135 0.345 -0.8988 0.8020 0.6390 54SOL OW 138 1.911 0.023 1.006 0.2408 -0.4095 0.3428 54SOL HW1 139 1.971 2.342 0.941 -0.3110 -1.5703 0.4175 54SOL HW2 140 1.842 2.313 1.014 -0.1688 0.0963 1.4624 55SOL OW 141 2.345 2.178 0.581 -0.0503 0.4227 -0.1371 55SOL HW1 142 2.313 2.232 0.509 -0.5536 -1.6722 -1.7351 55SOL HW2 143 0.083 2.195 0.584 0.0417 0.4324 -1.5389 56SOL OW 144 2.218 1.010 0.459 0.1501 0.0390 0.0961 56SOL HW1 145 2.259 0.958 0.390 -0.1477 -0.4745 0.2948 56SOL HW2 146 2.166 0.947 0.509 0.8494 0.2540 1.1786 57SOL OW 147 1.999 0.882 0.699 0.3697 0.0489 0.2637 57SOL HW1 148 1.946 0.939 0.643 1.3716 1.5579 0.6739 57SOL HW2 149 1.936 0.832 0.750 -0.5861 0.2260 -0.6594 58SOL OW 150 0.311 1.420 0.541 -0.2394 0.1520 0.0113 58SOL HW1 151 0.337 1.382 0.457 0.6195 0.8045 -0.0433 58SOL HW2 152 0.385 1.473 0.568 -1.2461 1.6015 0.2124 59SOL OW 153 1.293 1.063 1.524 -0.2892 0.1920 -0.1050 59SOL HW1 154 1.339 1.060 1.440 -0.8054 -0.6019 -0.3887 59SOL HW2 155 1.218 1.120 1.509 0.0866 0.7691 0.1010 60SOL OW 156 1.454 1.712 0.979 0.4416 0.6462 -0.0388 60SOL HW1 157 1.544 1.740 0.992 1.3370 -0.9842 -1.5804 60SOL HW2 158 1.455 1.618 0.998 -0.2339 0.0640 -2.1909 61SOL OW 159 2.100 0.658 0.515 -0.4160 -0.5597 -0.0428 61SOL HW1 160 2.071 0.703 0.594 -2.4796 0.4077 -1.1495 61SOL HW2 161 2.019 0.641 0.466 0.6837 -1.3194 -1.8483 62SOL OW 162 1.760 0.024 0.690 -0.6625 0.2885 0.0767 62SOL HW1 163 1.837 2.338 0.730 -0.9953 1.7864 2.8780 62SOL HW2 164 1.781 0.117 0.687 -1.4463 0.5426 -1.9479 63SOL OW 165 2.225 0.614 1.503 -0.6776 -0.4406 0.1200 63SOL HW1 166 2.244 0.529 1.543 0.4879 0.7643 2.7699 63SOL HW2 167 2.158 0.652 1.558 1.1005 1.4196 1.3699 64SOL OW 168 0.987 2.221 0.506 -0.9777 0.2823 0.6191 64SOL HW1 169 0.931 2.211 0.429 -1.2779 0.2873 0.8347 64SOL HW2 170 1.000 2.315 0.515 -1.5518 0.3330 1.0016 65SOL OW 171 1.377 1.616 0.267 -0.5260 0.3703 0.6201 65SOL HW1 172 1.444 1.592 0.203 -0.7644 -0.6249 0.6898 65SOL HW2 173 1.425 1.630 0.348 -0.3553 0.0801 0.5745 66SOL OW 174 0.462 0.791 0.504 0.0261 -0.5930 0.4106 66SOL HW1 175 0.495 0.787 0.594 -0.8038 -0.9009 0.7334 66SOL HW2 176 0.533 0.829 0.454 1.2028 -1.9857 0.8585 67SOL OW 177 1.648 1.645 1.514 0.6085 0.2235 0.1795 67SOL HW1 178 1.605 1.559 1.518 0.4045 0.3207 0.0747 67SOL HW2 179 1.654 1.665 1.421 -0.9910 1.1354 0.1834 68SOL OW 180 1.207 0.819 0.932 0.5613 -0.0996 0.0447 68SOL HW1 181 1.129 0.872 0.951 1.3291 0.7769 1.0656 68SOL HW2 182 1.228 0.777 1.016 1.7911 0.5929 0.1291 69SOL OW 183 2.213 0.340 1.603 0.1419 -0.5734 -0.0696 69SOL HW1 184 2.276 0.306 1.539 -1.3769 -0.6815 -1.6846 69SOL HW2 185 2.128 0.332 1.560 -1.0065 -0.2031 1.8363 70SOL OW 186 1.385 2.150 0.273 0.1148 0.0958 -0.2807 70SOL HW1 187 1.362 2.057 0.282 -2.0222 0.3520 -1.4463 70SOL HW2 188 1.302 2.196 0.288 0.9302 1.7888 -0.4300 71SOL OW 189 0.150 0.274 0.216 0.4726 -0.1931 -0.3861 71SOL HW1 190 0.147 0.292 0.310 0.8004 -0.0262 -0.4051 71SOL HW2 191 0.221 0.330 0.183 1.6503 -1.5881 -0.4404 72SOL OW 192 1.349 0.503 0.156 -0.0717 0.3551 0.1219 72SOL HW1 193 1.390 0.537 0.235 -0.6073 2.4666 -0.3484 72SOL HW2 194 1.391 0.551 0.084 0.0829 -1.1434 -0.8947 73SOL OW 195 0.132 0.390 0.499 0.1979 0.2478 -0.4134 73SOL HW1 196 0.118 0.485 0.495 -0.4253 0.1481 -1.0387 73SOL HW2 197 0.076 0.361 0.571 0.5897 0.3755 -0.0490 74SOL OW 198 1.248 1.466 0.691 0.2458 -0.7702 0.3280 74SOL HW1 199 1.337 1.437 0.710 0.2648 -0.3131 1.0337 74SOL HW2 200 1.247 1.558 0.715 -0.5361 -0.8729 0.7809 75SOL OW 201 1.863 1.186 0.947 0.2480 0.1154 -0.3277 75SOL HW1 202 1.833 1.169 0.857 1.2453 0.8617 -0.8424 75SOL HW2 203 1.934 1.248 0.937 1.6239 -1.1014 0.8288 76SOL OW 204 2.136 2.053 0.903 -0.2226 0.4403 0.4157 76SOL HW1 205 2.099 1.978 0.856 -1.4384 0.2707 1.5033 76SOL HW2 206 2.068 2.078 0.965 1.1095 0.8308 1.8747 77SOL OW 207 0.928 1.589 1.427 0.9111 -0.2924 0.5503 77SOL HW1 208 0.949 1.665 1.481 0.7336 -0.8439 1.4298 77SOL HW2 209 0.939 1.514 1.484 1.0099 -0.9438 -0.2743 78SOL OW 210 0.591 0.139 0.526 -0.2493 -0.1937 0.3617 78SOL HW1 211 0.538 0.214 0.498 -0.0531 -0.3969 -0.6610 78SOL HW2 212 0.659 0.176 0.582 1.6784 1.0667 -2.2658 79SOL OW 213 1.561 1.647 0.465 0.8855 0.2545 0.1843 79SOL HW1 214 1.557 1.624 0.558 -1.3679 -1.8294 -0.1854 79SOL HW2 215 1.604 1.572 0.423 -1.1887 -0.6752 -0.5920 80SOL OW 216 2.000 1.398 1.279 0.5774 0.2051 -0.3346 80SOL HW1 217 2.072 1.416 1.339 -0.7022 0.5746 1.2861 80SOL HW2 218 2.039 1.348 1.208 2.3061 -0.1423 0.7177 81SOL OW 219 0.287 2.292 0.314 0.0015 0.2775 0.1336 81SOL HW1 220 0.307 0.020 0.355 0.5668 0.5269 -0.5892 81SOL HW2 221 0.203 2.305 0.270 -0.7931 -0.0972 1.3955 82SOL OW 222 0.829 0.928 0.417 0.4344 0.0859 -0.0752 82SOL HW1 223 0.759 0.882 0.371 1.0721 -0.7070 -0.3291 82SOL HW2 224 0.851 1.002 0.361 -1.6722 1.8655 1.0606 83SOL OW 225 2.009 0.292 0.850 0.1968 -0.9362 -0.5769 83SOL HW1 226 1.921 0.291 0.888 0.2254 -0.2184 -0.4473 83SOL HW2 227 2.046 0.207 0.872 -0.1521 -0.9232 0.1417 84SOL OW 228 1.918 0.582 1.341 0.1220 -0.2686 0.3500 84SOL HW1 229 1.854 0.566 1.410 1.0285 -0.4911 1.1935 84SOL HW2 230 1.952 0.670 1.359 1.7688 -1.0263 1.4937 85SOL OW 231 1.335 0.333 0.588 -0.1897 0.5146 -0.1002 85SOL HW1 232 1.398 0.310 0.657 -0.0942 0.0842 -0.3260 85SOL HW2 233 1.272 0.390 0.632 0.3808 1.0107 0.1253 86SOL OW 234 0.728 1.822 0.822 -0.5788 -0.4469 0.1820 86SOL HW1 235 0.730 1.832 0.917 -1.6347 0.9426 0.1377 86SOL HW2 236 0.721 1.911 0.789 3.8846 -0.1030 -1.5564 87SOL OW 237 2.237 1.638 0.475 0.0528 -0.0301 0.0448 87SOL HW1 238 2.148 1.660 0.446 -0.5397 -1.3056 0.6746 87SOL HW2 239 2.288 1.718 0.459 -1.6790 1.7130 1.7560 88SOL OW 240 1.701 0.482 0.107 0.2406 -0.1463 -0.0757 88SOL HW1 241 1.651 0.550 0.152 0.0297 -0.9939 1.0883 88SOL HW2 242 1.641 0.408 0.101 1.2204 -1.1801 1.2968 89SOL OW 243 1.197 0.018 1.142 -0.0211 0.2358 0.4284 89SOL HW1 244 1.230 2.325 1.218 -0.1820 2.4143 2.1532 89SOL HW2 245 1.103 0.002 1.143 0.0062 0.0774 0.5708 90SOL OW 246 0.254 0.015 1.216 0.6302 -0.2604 0.2250 90SOL HW1 247 0.176 0.070 1.220 0.8135 -0.0045 1.7570 90SOL HW2 248 0.298 0.041 1.134 -0.6170 -0.0919 -0.4500 91SOL OW 249 0.772 0.239 0.715 -0.0809 0.4206 -0.0405 91SOL HW1 250 0.797 0.327 0.742 0.4835 -0.0349 1.0709 91SOL HW2 251 0.803 0.182 0.785 0.5314 -0.7918 -1.1729 92SOL OW 252 1.070 0.216 0.045 0.2823 -0.0580 -0.5494 92SOL HW1 253 1.101 0.133 0.007 1.3962 0.3266 -0.5668 92SOL HW2 254 2.177 1.421 1.653 -0.6997 -1.3736 -0.0781 93SOL OW 255 1.503 1.940 0.679 -0.7634 0.1224 0.2300 93SOL HW1 256 1.458 2.024 0.689 -2.8241 -0.9353 1.4316 93SOL HW2 257 1.460 1.882 0.742 2.5338 -1.1857 1.8940 94SOL OW 258 1.974 1.030 1.322 -0.4400 0.3869 -0.0825 94SOL HW1 259 1.899 1.024 1.262 0.1902 -0.1069 -0.8739 94SOL HW2 260 2.027 0.953 1.303 1.0549 1.4244 -0.6928 95SOL OW 261 0.395 0.452 0.768 1.1174 -0.6167 0.3118 95SOL HW1 262 0.439 0.452 0.683 -1.4760 -1.9092 -1.3712 95SOL HW2 263 0.328 0.521 0.760 1.4565 0.0091 1.9029 96SOL OW 264 0.176 1.355 0.060 -0.1377 0.3110 0.1280 96SOL HW1 265 0.136 1.441 0.074 -1.2789 -0.2921 0.9621 96SOL HW2 266 0.252 1.354 0.117 -1.0861 0.2176 1.5069 97SOL OW 267 0.892 2.213 0.759 -0.9367 -0.1235 -0.6461 97SOL HW1 268 0.807 2.171 0.749 -1.0831 0.0030 -0.0056 97SOL HW2 269 0.930 2.209 0.671 -1.0539 -1.3195 -0.6846 98SOL OW 270 0.917 2.189 1.025 0.2869 -0.6300 0.0065 98SOL HW1 271 0.964 2.119 1.070 -0.6598 -1.1571 0.2443 98SOL HW2 272 0.948 2.184 0.934 2.3153 0.5235 0.4913 99SOL OW 273 2.320 2.308 1.615 0.3775 0.0429 0.0812 99SOL HW1 274 1.160 1.079 0.028 -1.4618 -2.2151 -0.6845 99SOL HW2 275 0.019 0.030 1.624 -0.8314 1.0512 4.3518 100SOL OW 276 1.207 0.302 1.129 -0.9724 0.2404 0.9125 100SOL HW1 277 1.163 0.219 1.110 0.7696 -0.8135 1.0112 100SOL HW2 278 1.192 0.315 1.223 -1.2429 0.0438 0.9008 101SOL OW 279 0.869 1.963 1.354 -0.2794 -0.1645 -0.0116 101SOL HW1 280 0.807 1.912 1.407 -2.1831 1.3903 -0.4323 101SOL HW2 281 0.874 2.048 1.399 0.3569 0.2563 -0.8236 102SOL OW 282 0.098 1.498 0.690 -0.0118 -0.4998 0.4479 102SOL HW1 283 0.165 1.477 0.625 0.0536 -1.7809 0.8522 102SOL HW2 284 0.144 1.494 0.774 0.1307 2.0143 0.6704 103SOL OW 285 1.059 1.849 0.820 0.2736 -0.2218 0.1677 103SOL HW1 286 0.998 1.780 0.846 0.0369 -0.3671 -0.6939 103SOL HW2 287 1.004 1.927 0.809 0.2292 -0.3295 -0.5163 104SOL OW 288 0.265 2.074 1.607 -0.4802 -0.0057 0.0433 104SOL HW1 289 0.267 2.127 1.527 2.0065 0.2020 0.0320 104SOL HW2 290 1.385 0.945 0.000 -0.0419 1.5622 -0.6832 105SOL OW 291 0.068 1.658 0.194 -0.1982 0.1904 0.8572 105SOL HW1 292 0.153 1.669 0.236 0.4824 -0.2158 -0.2925 105SOL HW2 293 0.045 1.745 0.163 -0.1440 0.2820 1.0741 106SOL OW 294 1.927 0.320 0.206 -0.5578 0.1348 -0.2199 106SOL HW1 295 1.854 0.381 0.195 -0.5575 0.5430 1.4176 106SOL HW2 296 1.893 0.253 0.266 -0.5673 -1.6372 -1.9238 107SOL OW 297 0.868 1.841 0.027 0.2019 0.1084 0.0795 107SOL HW1 298 0.854 1.929 0.061 2.5218 0.6324 0.0848 107SOL HW2 299 0.856 1.783 0.103 -0.8083 0.4221 0.1964 108SOL OW 300 1.278 1.382 1.149 0.2054 -0.2636 -0.0227 108SOL HW1 301 1.224 1.450 1.110 -1.0085 0.5742 2.5811 108SOL HW2 302 1.225 1.303 1.145 -0.8434 0.2621 1.3522 109SOL OW 303 0.311 1.734 0.331 0.2215 -0.0086 -0.0073 109SOL HW1 304 0.285 1.826 0.333 0.0468 -0.0291 -0.6879 109SOL HW2 305 0.335 1.714 0.421 -1.4706 0.1949 0.5767 110SOL OW 306 1.498 0.236 0.782 0.7680 -0.4035 -0.2209 110SOL HW1 307 1.488 0.144 0.807 0.4750 -0.6485 -1.1406 110SOL HW2 308 1.588 0.258 0.806 0.3608 -0.3417 1.6647 111SOL OW 309 0.270 0.011 1.629 -0.1601 -0.3142 0.2144 111SOL HW1 310 1.475 1.161 0.051 0.8363 1.7858 0.7556 111SOL HW2 311 0.353 0.023 1.582 0.3180 3.9963 1.1092 112SOL OW 312 0.236 0.673 0.315 -0.6183 0.2374 -0.0241 112SOL HW1 313 0.262 0.587 0.281 1.0804 0.9586 -0.8430 112SOL HW2 314 0.310 0.700 0.370 -1.2987 1.0115 0.5718 113SOL OW 315 1.515 2.226 0.696 0.6229 0.1127 -0.6912 113SOL HW1 316 1.602 2.252 0.725 0.0880 0.1564 1.2111 113SOL HW2 317 1.455 2.276 0.752 -0.6051 -0.7621 -1.1135 114SOL OW 318 0.926 1.104 0.201 0.2559 0.1207 0.0210 114SOL HW1 319 0.922 1.140 0.112 -0.5744 -1.3104 -0.6099 114SOL HW2 320 0.936 1.181 0.257 0.0570 1.1712 -1.2503 115SOL OW 321 0.969 0.530 1.386 -0.0116 0.3177 -0.6386 115SOL HW1 322 0.920 0.506 1.465 -0.7754 0.0306 -1.1829 115SOL HW2 323 1.033 0.595 1.418 0.3123 -0.4265 0.3701 116SOL OW 324 0.902 0.763 0.703 -0.4460 0.0334 -0.6258 116SOL HW1 325 0.926 0.793 0.615 0.5780 0.8223 -0.1288 116SOL HW2 326 0.923 0.837 0.760 1.2353 -1.1924 0.5844 117SOL OW 327 0.322 0.188 0.753 -0.3571 -0.1429 -0.5858 117SOL HW1 328 0.332 0.281 0.770 -0.4346 -0.4117 1.8698 117SOL HW2 329 0.393 0.167 0.692 0.3737 1.3534 -0.3744 118SOL OW 330 1.599 2.218 0.087 -0.1377 0.5214 -0.6193 118SOL HW1 331 1.562 2.285 0.030 -2.0373 0.3248 0.2200 118SOL HW2 332 1.535 2.208 0.158 1.7363 0.3685 1.3307 119SOL OW 333 0.186 1.463 0.949 -0.4284 -0.2176 0.5510 119SOL HW1 334 0.123 1.393 0.967 -2.0169 0.9269 -0.0149 119SOL HW2 335 0.214 1.493 1.035 -1.6366 -0.0045 0.9160 120SOL OW 336 1.486 0.835 1.527 0.3629 -0.2040 -0.5130 120SOL HW1 337 1.405 0.886 1.524 -0.3997 -1.1797 0.7584 120SOL HW2 338 1.527 0.848 1.441 -0.0324 1.9979 -0.5042 121SOL OW 339 0.007 1.902 1.273 0.1407 0.3584 -0.6745 121SOL HW1 340 2.282 1.951 1.286 -0.4644 -0.7749 0.2291 121SOL HW2 341 0.014 1.892 1.178 -1.7216 -0.8613 -0.8012 122SOL OW 342 1.834 0.491 1.071 -0.1556 -0.8686 0.1471 122SOL HW1 343 1.753 0.524 1.033 -1.4597 -3.0337 0.6354 122SOL HW2 344 1.839 0.534 1.157 -1.4290 -1.3915 0.5391 123SOL OW 345 2.250 0.212 1.019 -0.0414 -0.2094 -0.4673 123SOL HW1 346 2.277 0.299 0.990 0.6653 -0.1595 0.2668 123SOL HW2 347 2.296 0.152 0.960 -1.5065 -0.1588 -1.8321 124SOL OW 348 2.166 1.299 0.180 -0.4330 -0.0517 -0.1966 124SOL HW1 349 2.221 1.231 0.140 0.7322 0.0062 1.1401 124SOL HW2 350 2.218 1.333 0.253 -2.4156 -0.3988 1.6289 125SOL OW 351 0.760 1.869 0.393 -0.1537 -0.0167 -0.4391 125SOL HW1 352 0.837 1.840 0.440 -0.2802 0.2122 -0.0780 125SOL HW2 353 0.686 1.839 0.446 -0.3358 -0.6225 -1.0070 126SOL OW 354 0.917 2.204 1.466 0.2935 0.2471 0.1536 126SOL HW1 355 0.898 2.229 1.556 0.6166 2.4136 -0.2569 126SOL HW2 356 0.894 2.281 1.414 0.8299 -0.6119 -1.5470 127SOL OW 357 0.459 1.611 1.098 -0.3233 0.3709 0.2169 127SOL HW1 358 0.385 1.665 1.125 0.6923 1.0312 2.2219 127SOL HW2 359 0.477 1.554 1.174 0.7697 -0.2827 -0.4537 128SOL OW 360 0.913 1.417 1.657 -0.0154 -0.0194 -0.8157 128SOL HW1 361 2.175 0.282 0.003 -0.4919 0.8652 -0.4513 128SOL HW2 362 2.033 0.280 0.055 -0.3515 -1.7753 0.1930 129SOL OW 363 0.383 2.055 0.871 0.3160 0.6169 -0.2996 129SOL HW1 364 0.374 1.962 0.849 0.6554 0.5397 -0.1187 129SOL HW2 365 0.377 2.058 0.966 -1.6266 1.0050 -0.3277 130SOL OW 366 1.643 1.410 0.274 0.5078 -0.5539 -0.1009 130SOL HW1 367 1.692 1.330 0.259 0.7889 -0.2529 -0.9174 130SOL HW2 368 1.632 1.449 0.188 -1.1004 -0.5345 0.0278 131SOL OW 369 0.659 1.341 0.301 0.3351 0.8216 0.0141 131SOL HW1 370 0.647 1.352 0.395 -0.8433 1.0248 -0.1182 131SOL HW2 371 0.754 1.346 0.288 0.5801 0.2962 1.2327 132SOL OW 372 1.903 2.086 1.032 0.5031 0.1209 -0.1069 132SOL HW1 373 1.853 2.050 1.105 1.7962 0.0428 0.8311 132SOL HW2 374 1.849 2.070 0.955 -0.6553 -0.3788 0.7421 133SOL OW 375 0.576 0.542 0.070 0.3448 -0.1603 -0.8288 133SOL HW1 376 0.663 0.504 0.056 0.5135 0.5177 -1.9232 133SOL HW2 377 1.707 1.705 1.654 0.0305 0.8949 -0.8854 134SOL OW 378 1.776 1.992 0.798 0.1781 0.4554 0.0258 134SOL HW1 379 1.823 1.909 0.797 0.7838 0.7886 -0.0522 134SOL HW2 380 1.686 1.969 0.776 0.6827 0.0238 -2.2199 135SOL OW 381 0.796 1.571 0.738 0.6963 0.1279 -0.2103 135SOL HW1 382 0.780 1.528 0.822 -0.6799 -0.1790 -0.5708 135SOL HW2 383 0.776 1.663 0.754 -0.8248 -0.1047 -0.4142 136SOL OW 384 0.108 1.764 0.754 0.4947 -0.0316 -0.5320 136SOL HW1 385 0.028 1.808 0.726 0.7935 -0.0635 -1.5398 136SOL HW2 386 0.100 1.675 0.721 0.8240 -0.1166 -0.3954 137SOL OW 387 1.690 1.814 1.042 -0.0469 0.4698 -0.4156 137SOL HW1 388 1.730 1.859 1.116 -0.0724 -0.4439 0.1871 137SOL HW2 389 1.759 1.808 0.977 0.5679 -0.3023 0.2595 138SOL OW 390 0.141 1.892 1.015 0.3901 0.2684 0.2345 138SOL HW1 391 0.110 1.870 0.927 1.1012 -0.2609 0.0938 138SOL HW2 392 0.125 1.986 1.023 0.0419 0.2701 -0.3430 139SOL OW 393 1.747 0.550 1.567 0.3189 -0.2477 -0.5523 139SOL HW1 394 1.731 0.629 1.619 -1.7407 -0.4811 -0.6102 139SOL HW2 395 1.774 0.484 1.632 -0.6288 -0.1335 0.0098 140SOL OW 396 1.667 1.032 0.737 0.2679 0.1960 0.9125 140SOL HW1 397 1.581 1.042 0.778 0.9402 1.2607 2.2400 140SOL HW2 398 1.684 0.937 0.740 -0.9321 -0.0850 0.3149 141SOL OW 399 1.679 0.733 0.710 -0.3392 -0.0902 -0.2796 141SOL HW1 400 1.611 0.733 0.642 -0.7074 0.4670 0.0680 141SOL HW2 401 1.746 0.673 0.677 -0.3965 0.3384 -1.2386 142SOL OW 402 1.591 2.275 0.415 -0.3531 -0.0075 -0.4987 142SOL HW1 403 1.605 2.277 0.510 -0.6748 1.1312 -0.4387 142SOL HW2 404 1.526 2.206 0.402 0.5640 -1.0258 -0.0663 143SOL OW 405 1.614 1.897 0.363 -0.0838 0.4193 0.5614 143SOL HW1 406 1.600 1.816 0.412 0.4912 0.3615 0.6459 143SOL HW2 407 1.615 1.965 0.430 0.9187 0.3172 0.6929 144SOL OW 408 1.036 1.976 1.139 -0.0718 -0.0929 -0.3014 144SOL HW1 409 1.112 1.922 1.162 2.9951 3.7175 1.6573 144SOL HW2 410 0.979 1.972 1.215 0.0348 -0.5210 -0.2372 145SOL OW 411 1.231 0.673 1.181 0.4548 -0.8550 -0.2803 145SOL HW1 412 1.197 0.588 1.154 0.7530 -1.7448 1.6643 145SOL HW2 413 1.258 0.660 1.272 -1.8013 1.8858 1.2043 146SOL OW 414 0.188 1.185 0.663 -0.1704 -0.5305 0.2132 146SOL HW1 415 0.195 1.101 0.618 1.6817 -0.6476 0.4993 146SOL HW2 416 0.231 1.247 0.603 -1.7957 0.3695 -0.1481 147SOL OW 417 0.691 1.562 1.254 0.3448 -0.3130 -0.1221 147SOL HW1 418 0.767 1.594 1.303 -0.8781 2.3591 0.5160 147SOL HW2 419 0.675 1.630 1.188 0.5477 -2.5910 -3.0512 148SOL OW 420 0.524 1.575 0.631 -0.1571 0.6571 -0.0087 148SOL HW1 421 0.619 1.586 0.629 -0.1917 1.0886 0.2584 148SOL HW2 422 0.503 1.563 0.724 -0.4610 1.7099 0.0921 149SOL OW 423 2.289 2.222 1.356 -0.3270 -0.3058 -0.0185 149SOL HW1 424 2.236 2.147 1.380 1.8342 -1.9005 0.6018 149SOL HW2 425 2.312 2.263 1.439 -1.8602 1.5841 -0.3537 150SOL OW 426 0.698 1.791 1.594 0.0011 0.0035 -0.1599 150SOL HW1 427 0.630 1.809 1.529 -0.9395 -0.5794 0.5857 150SOL HW2 428 0.653 1.742 1.663 1.3005 -0.8737 0.1630 151SOL OW 429 1.481 0.421 1.468 0.1815 -0.2001 -0.6230 151SOL HW1 430 1.551 0.358 1.489 0.2364 -0.0458 -0.3241 151SOL HW2 431 1.519 0.506 1.491 -1.0228 -0.1830 2.6086 152SOL OW 432 1.124 0.915 0.169 -0.4790 0.1260 -0.5525 152SOL HW1 433 1.048 0.969 0.191 -1.9033 -1.9428 0.4352 152SOL HW2 434 1.088 0.843 0.117 0.7943 -0.9463 -0.0847 153SOL OW 435 2.232 1.390 1.400 -0.1481 0.5199 -0.4711 153SOL HW1 436 2.222 1.301 1.367 -1.0068 1.4287 -3.4764 153SOL HW2 437 2.326 1.399 1.419 0.0646 -0.8215 -0.6698 154SOL OW 438 1.361 1.103 0.503 -0.0495 -0.6359 0.0095 154SOL HW1 439 1.353 1.187 0.456 -1.2647 -1.6226 -1.8643 154SOL HW2 440 1.294 1.108 0.571 0.4040 0.1412 0.4353 155SOL OW 441 0.706 1.828 1.104 -0.3732 0.0855 0.3682 155SOL HW1 442 0.646 1.902 1.101 -0.1161 0.3776 -1.8366 155SOL HW2 443 0.781 1.860 1.154 -0.7217 0.9151 0.3962 156SOL OW 444 0.671 1.238 0.731 -0.5129 -0.0088 0.7309 156SOL HW1 445 0.640 1.325 0.754 0.3661 0.2088 1.2025 156SOL HW2 446 0.707 1.203 0.812 -0.0727 -0.4551 0.3623 157SOL OW 447 0.604 1.514 0.112 -0.0818 0.6387 0.0623 157SOL HW1 448 0.623 1.444 0.175 1.1263 -0.0294 -0.9309 157SOL HW2 449 0.587 1.591 0.167 0.8552 0.1035 1.2273 158SOL OW 450 2.092 0.700 0.182 -0.5528 -0.1000 -0.0819 158SOL HW1 451 2.039 0.772 0.149 -0.1012 -0.0818 -0.8393 158SOL HW2 452 2.029 0.636 0.215 -0.9677 1.0306 1.6305 159SOL OW 453 0.573 1.757 0.219 0.3239 0.0835 0.2901 159SOL HW1 454 0.641 1.786 0.279 -1.6344 3.0627 1.6788 159SOL HW2 455 0.499 1.735 0.276 -0.2937 -2.3038 -1.0968 160SOL OW 456 0.081 2.339 0.156 -0.0990 0.4007 0.2875 160SOL HW1 457 0.096 0.077 0.163 1.1058 0.2472 0.2646 160SOL HW2 458 0.096 2.319 0.063 -1.5755 0.3166 -0.0007 161SOL OW 459 1.261 2.213 1.338 0.1690 0.4259 -0.3571 161SOL HW1 460 1.296 2.280 1.397 -0.0953 -0.0055 0.3251 161SOL HW2 461 1.191 2.172 1.388 1.0707 -1.1703 -0.2304 162SOL OW 462 2.273 1.914 0.618 0.1979 0.0340 -0.2903 162SOL HW1 463 2.303 1.999 0.651 2.5465 -0.9136 0.5445 162SOL HW2 464 2.196 1.895 0.671 0.7511 0.8500 0.9422 163SOL OW 465 0.983 0.096 0.869 0.1206 0.9199 -0.6177 163SOL HW1 466 1.068 0.121 0.834 0.5639 -0.1421 -0.3829 163SOL HW2 467 0.964 0.012 0.827 -0.9077 1.1988 -0.7891 164SOL OW 468 1.043 1.618 1.181 0.2191 0.4910 -0.3435 164SOL HW1 469 1.015 1.597 1.270 -0.5215 -0.6288 -0.7838 164SOL HW2 470 1.116 1.679 1.192 -0.0493 0.6389 1.0032 165SOL OW 471 1.309 1.742 0.745 -0.3265 0.3057 -0.0218 165SOL HW1 472 1.231 1.778 0.786 0.7972 0.4552 2.4649 165SOL HW2 473 1.366 1.718 0.819 1.0563 -2.0414 -1.5192 166SOL OW 474 0.874 0.213 1.086 -0.0588 -0.1246 0.5504 166SOL HW1 475 0.911 0.154 1.021 -0.2337 -2.8277 2.4740 166SOL HW2 476 0.780 0.213 1.069 -0.0491 -0.3797 0.4850 167SOL OW 477 0.168 0.605 0.793 -0.5375 -0.0609 0.0252 167SOL HW1 478 0.094 0.583 0.736 -0.3608 0.9673 -0.6567 167SOL HW2 479 0.131 0.604 0.881 -0.6741 -2.3667 0.1057 168SOL OW 480 0.711 0.688 1.314 0.0822 0.3591 -0.4539 168SOL HW1 481 0.725 0.597 1.340 -0.8243 -0.2024 -1.6954 168SOL HW2 482 0.693 0.734 1.396 0.6037 -0.5520 0.2137 169SOL OW 483 0.103 0.025 0.839 -0.2446 -0.6271 0.2296 169SOL HW1 484 0.167 0.095 0.828 -1.1114 0.1591 -0.1331 169SOL HW2 485 0.151 2.301 0.819 1.1131 -0.3294 1.7597 170SOL OW 486 2.131 1.226 1.092 -0.5778 -0.0635 -0.5094 170SOL HW1 487 2.180 1.146 1.110 1.9746 1.5455 1.6886 170SOL HW2 488 2.131 1.233 0.997 0.0448 -2.0886 -0.7787 171SOL OW 489 1.657 0.814 0.164 0.2667 -0.3994 -0.5333 171SOL HW1 490 1.583 0.841 0.110 -0.3776 -0.9309 0.0380 171SOL HW2 491 1.620 0.755 0.229 0.9950 0.1527 0.4788 172SOL OW 492 2.259 2.281 0.359 0.6339 0.2266 -0.0592 172SOL HW1 493 2.179 2.258 0.311 -0.4499 1.1185 1.1359 172SOL HW2 494 2.328 2.280 0.293 -0.1758 -1.2974 -1.0434 173SOL OW 495 2.123 1.920 0.100 -0.5942 0.5805 -0.3103 173SOL HW1 496 2.114 1.971 0.181 1.9923 -0.6646 1.0872 173SOL HW2 497 2.174 1.976 0.042 1.0176 0.2744 0.6637 174SOL OW 498 0.823 0.699 1.031 -0.2476 0.3656 0.2129 174SOL HW1 499 0.874 0.619 1.022 1.3794 1.3779 -0.9561 174SOL HW2 500 0.819 0.715 1.126 1.4145 0.0200 0.4084 175SOL OW 501 0.993 1.773 0.516 0.3867 0.1626 -0.7413 175SOL HW1 502 1.031 1.685 0.516 0.3682 0.1530 -0.4843 175SOL HW2 503 1.069 1.831 0.511 0.5580 0.2531 -4.5036 176SOL OW 504 0.953 0.946 0.910 0.6731 -0.1218 0.2204 176SOL HW1 505 0.880 0.893 0.941 -2.0912 0.9040 -3.0357 176SOL HW2 506 0.935 1.034 0.945 1.0017 -0.0330 0.1753 177SOL OW 507 2.291 0.902 1.408 0.3523 0.3852 -0.0132 177SOL HW1 508 0.028 0.889 1.429 0.3709 -0.0074 -0.3144 177SOL HW2 509 2.246 0.834 1.459 0.2618 0.3602 -0.1266 178SOL OW 510 0.250 1.752 1.247 -0.5476 -0.0482 -0.0350 178SOL HW1 511 0.219 1.793 1.166 0.5218 -0.0909 -0.4997 178SOL HW2 512 0.197 1.792 1.316 -1.0330 0.4790 -0.6863 179SOL OW 513 1.682 1.641 1.252 -0.1452 -0.4626 -0.2091 179SOL HW1 514 1.709 1.685 1.171 -1.3256 0.8530 0.0037 179SOL HW2 515 1.618 1.576 1.224 0.7182 -1.2743 -0.4233 180SOL OW 516 0.633 2.255 0.966 0.4020 -0.1069 0.4048 180SOL HW1 517 0.727 2.259 0.984 1.1330 3.7936 -1.6022 180SOL HW2 518 0.627 2.222 0.877 0.2963 1.2033 -0.1343 181SOL OW 519 1.390 0.947 0.214 0.0587 -0.2279 -0.4067 181SOL HW1 520 1.394 0.962 0.309 1.5681 -0.7700 -0.3113 181SOL HW2 521 1.297 0.944 0.194 -0.3991 1.8874 0.6815 182SOL OW 522 2.338 1.881 0.372 0.0754 -0.0629 0.1465 182SOL HW1 523 2.304 1.909 0.458 1.8961 -1.0464 1.3575 182SOL HW2 524 2.271 1.909 0.310 -1.4510 0.6563 1.8671 183SOL OW 525 1.446 2.076 1.157 0.0109 0.9645 0.0339 183SOL HW1 526 1.399 2.079 1.074 1.6311 2.9713 -1.0310 183SOL HW2 527 1.385 2.115 1.220 -0.6021 1.2400 -0.6874 184SOL OW 528 1.083 0.899 1.219 -0.1600 -0.1821 -0.7212 184SOL HW1 529 1.128 0.818 1.195 -0.1045 -0.3728 -0.0363 184SOL HW2 530 1.128 0.929 1.297 -0.5590 0.1919 -0.6255 185SOL OW 531 0.984 1.449 0.545 0.3249 0.0974 0.4582 185SOL HW1 532 0.913 1.508 0.568 0.8926 1.0456 -0.0750 185SOL HW2 533 1.043 1.452 0.621 1.2390 1.7152 -0.1793 186SOL OW 534 0.504 1.462 0.889 0.2934 0.0863 0.2645 186SOL HW1 535 0.410 1.455 0.869 0.4854 -1.3700 -0.4106 186SOL HW2 536 0.509 1.533 0.953 -1.0959 1.1611 -0.6499 187SOL OW 537 1.299 1.900 0.242 -0.0504 0.4794 0.3619 187SOL HW1 538 1.252 1.901 0.325 -2.6655 0.6398 -0.8890 187SOL HW2 539 1.362 1.828 0.251 -2.0828 -1.4500 1.6840 188SOL OW 540 0.516 1.824 0.512 -0.0882 -0.1169 0.6144 188SOL HW1 541 0.507 1.750 0.572 -2.3785 0.1293 0.8276 188SOL HW2 542 0.448 1.886 0.540 0.7519 1.4448 -0.4118 189SOL OW 543 1.520 0.653 0.329 -0.0912 0.0893 -0.2026 189SOL HW1 544 1.532 0.569 0.375 0.1359 0.4732 0.4822 189SOL HW2 545 1.487 0.712 0.397 1.1752 0.9517 -0.2609 190SOL OW 546 1.988 1.666 1.372 -0.1246 -0.3034 0.1845 190SOL HW1 547 1.985 1.575 1.343 -3.7633 -0.2009 -0.9835 190SOL HW2 548 1.907 1.705 1.338 1.8460 4.0834 -1.4536 191SOL OW 549 0.264 0.404 1.319 0.1401 -0.0843 -0.2191 191SOL HW1 550 0.294 0.487 1.282 -0.2702 -0.3847 -1.3368 191SOL HW2 551 0.173 0.396 1.288 0.3263 -1.1709 -0.5843 192SOL OW 552 0.098 1.530 1.526 0.5395 -0.1740 0.2151 192SOL HW1 553 0.132 1.560 1.610 2.0527 1.3601 -0.8057 192SOL HW2 554 0.040 1.600 1.496 1.0246 -0.0784 -0.5507 193SOL OW 555 0.418 2.049 1.132 -0.3979 0.2483 -0.0423 193SOL HW1 556 0.342 2.056 1.190 0.3984 -0.3362 1.1627 193SOL HW2 557 0.486 2.100 1.176 0.7593 -1.5890 0.5670 194SOL OW 558 0.175 0.918 0.975 -0.0443 0.0782 0.0457 194SOL HW1 559 0.106 0.926 1.041 -0.8817 -0.1968 -0.7445 194SOL HW2 560 0.221 0.837 0.997 -0.3933 -0.0760 0.2223 195SOL OW 561 1.704 1.319 0.613 0.8490 0.0612 0.1224 195SOL HW1 562 1.736 1.230 0.629 1.8494 0.2498 -0.5502 195SOL HW2 563 1.654 1.313 0.532 -0.5561 -0.1441 0.9316 196SOL OW 564 0.843 2.201 0.266 0.8573 0.1558 -0.0028 196SOL HW1 565 0.861 2.286 0.226 1.4348 0.0872 0.0988 196SOL HW2 566 0.761 2.173 0.225 0.3279 1.0138 0.3781 197SOL OW 567 0.552 1.093 1.307 0.2312 0.0206 0.2432 197SOL HW1 568 0.628 1.038 1.288 0.0059 -0.3798 0.4730 197SOL HW2 569 0.523 1.123 1.221 -0.5655 -1.4803 -0.0999 198SOL OW 570 1.104 0.406 1.652 -0.3257 0.0569 -0.5240 198SOL HW1 571 2.230 1.508 0.011 0.8517 -0.3798 1.0333 198SOL HW2 572 2.323 1.613 0.068 -0.3282 2.1198 -1.1035 199SOL OW 573 0.615 2.141 0.738 0.4018 0.2255 0.1021 199SOL HW1 574 0.543 2.092 0.777 0.7706 0.1662 0.7396 199SOL HW2 575 0.582 2.168 0.652 -0.1943 -0.2168 0.1782 200SOL OW 576 2.329 0.839 0.240 0.2271 0.1621 0.1277 200SOL HW1 577 0.048 0.794 0.280 -0.8388 -0.0061 2.3028 200SOL HW2 578 2.258 0.774 0.242 -0.3500 0.7247 -0.5517 201SOL OW 579 0.600 2.193 1.245 -0.3391 0.1581 -0.2691 201SOL HW1 580 0.677 2.235 1.285 0.5515 -0.7046 -0.9500 201SOL HW2 581 0.603 2.220 1.153 0.2778 -1.2711 -0.7389 202SOL OW 582 0.465 0.304 1.176 0.2152 -0.1832 0.2023 202SOL HW1 583 0.426 0.227 1.134 -1.5128 0.1071 1.0253 202SOL HW2 584 0.399 0.332 1.240 2.0058 0.2066 2.1574 203SOL OW 585 1.361 0.064 1.471 0.4761 -0.7642 -0.0220 203SOL HW1 586 1.372 0.081 1.564 -0.2625 -1.8527 0.3165 203SOL HW2 587 1.374 0.149 1.429 -0.7915 0.1524 1.2182 204SOL OW 588 0.225 2.108 1.306 0.4929 0.4852 -0.2570 204SOL HW1 589 0.212 2.187 1.253 0.9936 0.2249 -0.8002 204SOL HW2 590 0.144 2.059 1.295 0.2891 0.7878 -0.1462 205SOL OW 591 1.991 1.607 1.649 -0.3097 0.2010 0.2062 205SOL HW1 592 2.084 1.621 1.665 0.0552 0.2639 -1.4735 205SOL HW2 593 1.977 1.638 1.559 -2.0434 0.4943 0.4800 206SOL OW 594 1.775 1.985 1.265 -0.1729 0.0017 -0.1107 206SOL HW1 595 1.683 1.956 1.265 -0.4547 0.6301 -1.8203 206SOL HW2 596 1.778 2.050 1.336 -1.6518 1.3554 -1.0931 207SOL OW 597 0.681 0.683 0.259 0.2534 -0.0172 0.0120 207SOL HW1 598 0.637 0.619 0.203 0.5411 -3.0338 2.5127 207SOL HW2 599 0.772 0.653 0.262 0.8698 1.6457 0.1916 208SOL OW 600 1.654 0.206 1.579 0.1141 -0.6766 0.3082 208SOL HW1 601 1.716 0.138 1.606 1.2771 0.4582 0.7645 208SOL HW2 602 1.671 0.279 1.638 0.6292 0.8778 -1.5124 209SOL OW 603 0.523 2.223 0.501 0.4424 -0.4088 0.2997 209SOL HW1 604 0.541 2.189 0.413 -0.7679 0.6334 -0.4297 209SOL HW2 605 0.551 2.315 0.497 -2.0955 0.5490 -0.0860 210SOL OW 606 0.179 1.185 0.954 -0.2832 -0.1824 0.1799 210SOL HW1 607 0.194 1.091 0.965 -0.5244 -0.1444 0.9663 210SOL HW2 608 0.188 1.199 0.860 0.2079 -0.9098 0.0895 211SOL OW 609 0.830 0.071 1.341 0.4333 0.5337 -0.3037 211SOL HW1 610 0.797 0.142 1.396 0.7591 1.3034 -1.0312 211SOL HW2 611 0.852 0.114 1.258 -1.0676 -0.6889 -1.4871 212SOL OW 612 1.977 0.649 0.846 0.2654 0.0696 -0.6821 212SOL HW1 613 1.947 0.596 0.921 0.9445 -0.7819 -0.9747 212SOL HW2 614 2.067 0.672 0.868 0.3142 0.2191 -1.0351 213SOL OW 615 0.380 1.752 0.851 0.2431 -0.1147 -0.0070 213SOL HW1 616 0.412 1.735 0.939 0.7907 2.3321 0.4361 213SOL HW2 617 0.285 1.739 0.857 0.4167 -1.8653 0.2766 214SOL OW 618 1.471 0.016 0.951 -0.3639 -0.8976 -0.3290 214SOL HW1 619 1.391 0.030 1.002 -0.6270 -0.3292 -0.8736 214SOL HW2 620 1.533 2.334 1.014 -0.2559 0.8625 0.7837 215SOL OW 621 1.137 2.031 1.531 0.2537 -0.6138 0.3876 215SOL HW1 622 1.132 1.936 1.516 0.9056 -0.4543 -3.6575 215SOL HW2 623 1.048 2.062 1.514 0.3945 -0.4945 -0.1814 216SOL OW 624 1.736 0.245 0.932 -0.2014 -0.6032 0.2231 216SOL HW1 625 1.691 0.291 1.003 0.2119 -0.6630 0.5317 216SOL HW2 626 1.755 0.159 0.968 -0.5976 -0.8810 -0.2063 217SOL OW 627 1.035 1.216 1.488 -0.1033 -0.2661 0.3221 217SOL HW1 628 0.978 1.238 1.415 -0.2968 2.1436 0.9996 217SOL HW2 629 1.009 1.276 1.558 2.3873 0.1536 1.1225 218SOL OW 630 1.272 0.055 0.604 0.6385 -0.2229 0.3595 218SOL HW1 631 1.333 0.129 0.599 0.9455 -0.5146 -0.9232 218SOL HW2 632 1.189 0.091 0.574 0.6838 -0.2995 0.1419 219SOL OW 633 1.237 1.884 0.493 0.1527 0.1906 0.3117 219SOL HW1 634 1.251 1.973 0.526 -0.8188 -0.1562 1.9625 219SOL HW2 635 1.290 1.829 0.551 0.2010 -0.3609 -0.2351 220SOL OW 636 1.916 0.865 0.050 0.0610 0.7654 -0.0292 220SOL HW1 637 1.823 0.885 0.057 -0.5552 -1.5701 0.6847 220SOL HW2 638 1.919 0.779 0.008 1.4302 -0.9022 2.7000 221SOL OW 639 1.233 2.124 0.634 -0.2947 0.5965 0.1768 221SOL HW1 640 1.159 2.161 0.585 0.4130 2.3675 0.2277 221SOL HW2 641 1.293 2.198 0.643 1.0997 -0.5215 0.8895 222SOL OW 642 1.562 1.488 0.755 -0.2571 0.1362 0.3261 222SOL HW1 643 1.622 1.434 0.705 0.9652 1.8063 -0.2261 222SOL HW2 644 1.546 1.439 0.835 1.8657 -0.4837 0.5092 223SOL OW 645 1.413 2.004 1.494 -0.3093 0.5085 0.0021 223SOL HW1 646 1.318 2.008 1.504 -0.5525 0.9704 -1.6833 223SOL HW2 647 1.432 2.065 1.423 1.1300 -0.3089 -0.4183 224SOL OW 648 0.266 1.037 0.242 -0.0065 -0.2451 0.1567 224SOL HW1 649 0.321 0.971 0.198 0.3216 0.4293 -0.4946 224SOL HW2 650 0.201 1.062 0.177 0.0557 0.2792 0.2841 225SOL OW 651 1.959 2.006 0.565 -0.6022 0.3993 0.2023 225SOL HW1 652 1.886 1.996 0.625 -0.0726 -1.4446 0.7203 225SOL HW2 653 2.025 1.944 0.597 -0.1183 -0.4941 -2.0190 226SOL OW 654 2.348 1.171 1.615 -0.2484 0.2780 0.1298 226SOL HW1 655 0.087 1.155 1.615 -0.0072 1.4751 -0.4932 226SOL HW2 656 2.310 1.090 1.581 0.3014 -1.0487 2.1794 227SOL OW 657 0.696 2.329 1.625 -0.1235 0.3686 -0.1439 227SOL HW1 658 0.705 0.063 1.656 1.8959 0.5810 -0.9318 227SOL HW2 659 0.656 2.337 1.539 -2.3462 0.1196 0.6915 228SOL OW 660 1.985 0.322 1.453 0.0923 0.1769 -0.0032 228SOL HW1 661 1.894 0.294 1.458 -0.4601 1.8409 1.1697 228SOL HW2 662 2.005 0.321 1.359 -1.1236 -0.1963 -0.3041 229SOL OW 663 0.199 1.855 0.036 -0.5173 -0.4962 -0.0873 229SOL HW1 664 1.426 0.733 1.642 -0.7904 -0.5936 -0.4088 229SOL HW2 665 0.232 1.879 0.123 0.9190 -1.3514 -0.3200 230SOL OW 666 0.571 0.902 0.097 0.2659 0.4187 -0.4914 230SOL HW1 667 0.480 0.870 0.091 -0.6160 1.8173 1.8553 230SOL HW2 668 0.611 0.845 0.163 -0.2562 1.8044 1.2157 231SOL OW 669 0.005 0.641 0.580 -0.1553 -0.2273 -0.0778 231SOL HW1 670 2.267 0.638 0.565 -0.2552 -0.0139 0.4470 231SOL HW2 671 0.020 0.725 0.624 0.1184 -0.6846 0.7666 232SOL OW 672 0.885 1.107 0.622 -0.0341 0.2598 -0.4978 232SOL HW1 673 0.844 1.044 0.563 -1.0167 0.1093 0.2820 232SOL HW2 674 0.815 1.167 0.646 0.9080 1.9310 -1.4391 233SOL OW 675 2.271 0.514 1.234 0.2986 -0.0748 -0.0500 233SOL HW1 676 2.257 0.559 1.317 -0.3213 -2.1652 1.1776 233SOL HW2 677 2.192 0.460 1.223 0.1993 0.3215 -2.2505 234SOL OW 678 0.032 0.876 0.744 -0.0955 1.2004 -0.4512 234SOL HW1 679 0.079 0.892 0.661 -1.0403 -0.9907 -1.6235 234SOL HW2 680 0.100 0.884 0.811 1.5328 0.3082 -1.7755 235SOL OW 681 1.378 1.338 0.328 -0.1828 0.3723 -0.0487 235SOL HW1 682 1.303 1.362 0.273 -1.3138 0.2806 1.3088 235SOL HW2 683 1.452 1.383 0.288 -0.8450 0.1837 -1.6957 236SOL OW 684 2.326 0.349 0.010 -0.0407 0.1209 0.0592 236SOL HW1 685 1.195 1.513 1.593 0.9740 -0.3933 0.6653 236SOL HW2 686 0.037 0.334 0.078 -1.2234 -1.4438 1.0410 237SOL OW 687 1.618 0.849 1.240 -0.2392 -0.2194 0.1491 237SOL HW1 688 1.698 0.894 1.213 -0.2387 -0.4553 -0.2778 237SOL HW2 689 1.612 0.775 1.180 -1.2195 0.2552 -0.3907 238SOL OW 690 1.024 1.247 0.945 -0.3796 -0.4483 0.8510 238SOL HW1 691 1.025 1.266 0.852 -0.5083 1.4776 1.1310 238SOL HW2 692 1.108 1.204 0.962 1.3776 2.1365 0.1957 239SOL OW 693 0.313 0.813 0.094 -0.5039 -0.1866 -0.1251 239SOL HW1 694 0.307 0.790 0.002 2.3654 -1.7093 -0.2127 239SOL HW2 695 0.254 0.752 0.138 -1.7884 0.4481 -0.8327 240SOL OW 696 0.831 1.016 1.508 -0.1361 0.0342 0.0013 240SOL HW1 697 0.795 0.941 1.555 1.0018 0.2095 1.3044 240SOL HW2 698 0.796 1.092 1.554 0.6692 0.2263 0.3193 241SOL OW 699 1.793 2.340 1.642 0.1027 -0.3037 -0.0247 241SOL HW1 700 0.615 1.078 0.022 1.8742 -0.4254 -0.0454 241SOL HW2 701 1.884 0.014 1.648 -0.5788 2.2249 1.0131 242SOL OW 702 1.518 1.485 1.095 -0.0850 0.0236 0.3918 242SOL HW1 703 1.588 1.420 1.102 -0.8520 -0.8653 0.2808 242SOL HW2 704 1.438 1.437 1.117 -0.7479 0.8252 -0.1045 243SOL OW 705 1.388 0.417 0.965 0.2745 1.2767 -0.4509 243SOL HW1 706 1.401 0.359 0.890 -0.9998 2.8496 -2.1253 243SOL HW2 707 1.327 0.370 1.022 -1.7236 1.1667 -2.3281 244SOL OW 708 1.244 0.344 1.378 -0.3182 0.1060 0.7853 244SOL HW1 709 1.184 0.359 1.450 -0.8173 -0.2838 0.4643 244SOL HW2 710 1.328 0.378 1.409 -0.8867 1.6268 0.8810 245SOL OW 711 1.946 1.076 0.237 -0.1075 -0.3240 0.5154 245SOL HW1 712 2.002 1.151 0.219 -2.0066 0.8062 -2.8740 245SOL HW2 713 1.943 1.027 0.155 -1.1105 -2.6506 1.6834 246SOL OW 714 1.876 0.274 0.601 -0.6353 -0.2042 0.1389 246SOL HW1 715 1.939 0.266 0.673 -1.4967 -3.3597 0.9264 246SOL HW2 716 1.853 0.367 0.599 1.5127 0.5907 1.9738 247SOL OW 717 2.257 0.468 0.834 -0.4216 0.5704 -0.3660 247SOL HW1 718 2.167 0.437 0.826 -0.6336 1.3470 -1.9351 247SOL HW2 719 2.307 0.414 0.773 0.3024 -0.0060 0.6444 248SOL OW 720 0.638 0.248 1.407 0.0002 -0.4062 0.2837 248SOL HW1 721 0.587 0.259 1.327 1.2897 -1.5880 -0.8227 248SOL HW2 722 0.629 0.332 1.453 -0.2735 0.6088 -1.4258 249SOL OW 723 1.027 1.785 1.616 0.2853 0.7748 -0.3248 249SOL HW1 724 2.157 0.664 0.011 -1.1785 0.7875 -1.3575 249SOL HW2 725 2.240 0.537 0.005 -0.2315 1.2202 0.6309 250SOL OW 726 1.470 0.171 1.193 0.0240 0.2998 -0.0197 250SOL HW1 727 1.471 0.257 1.237 1.1158 0.7438 -0.8008 250SOL HW2 728 1.377 0.148 1.188 -0.2417 0.3940 2.0546 251SOL OW 729 1.253 0.694 0.688 0.1004 -0.2208 -0.1991 251SOL HW1 730 1.232 0.743 0.768 0.5367 0.7482 -0.6313 251SOL HW2 731 1.209 0.610 0.699 -0.3616 0.1087 0.7837 252SOL OW 732 0.845 0.485 0.804 -0.3988 -0.0775 -0.0649 252SOL HW1 733 0.878 0.569 0.772 -0.9423 0.6823 1.1750 252SOL HW2 734 0.786 0.508 0.875 -0.1911 -1.5306 0.6763 253SOL OW 735 0.404 0.054 0.993 -0.9183 -0.1340 0.3081 253SOL HW1 736 0.430 2.340 0.933 -1.3504 -0.4741 0.5113 253SOL HW2 737 0.417 0.135 0.942 -0.2178 -0.3358 0.1436 254SOL OW 738 0.935 0.554 0.261 0.4672 0.5952 0.0065 254SOL HW1 739 1.002 0.500 0.303 1.8642 1.9063 -0.2875 254SOL HW2 740 0.985 0.609 0.200 -0.8361 1.9847 0.0626 255SOL OW 741 0.014 2.138 0.980 0.1639 0.0260 0.3239 255SOL HW1 742 2.292 2.098 0.943 0.3520 0.0995 -0.1634 255SOL HW2 743 0.013 2.228 0.946 0.9273 -0.2249 -0.4405 256SOL OW 744 2.000 1.671 0.117 -0.3943 -0.0250 -0.0844 256SOL HW1 745 1.980 1.685 0.209 -1.4604 -0.6269 -0.1830 256SOL HW2 746 2.067 1.736 0.097 1.3954 -1.0995 1.5618 257SOL OW 747 1.227 1.099 1.067 0.3059 0.1845 -0.1063 257SOL HW1 748 1.321 1.105 1.085 0.3617 -0.2912 -0.1851 257SOL HW2 749 1.201 1.016 1.107 0.4574 -1.0287 -2.1719 258SOL OW 750 1.553 0.396 0.417 0.0886 0.0478 -0.9044 258SOL HW1 751 1.507 0.361 0.493 1.0506 2.2397 0.9573 258SOL HW2 752 1.555 0.322 0.355 3.3601 -4.3560 2.6876 259SOL OW 753 0.254 2.212 0.669 0.1718 0.4041 0.2159 259SOL HW1 754 0.285 2.143 0.728 -0.0443 -0.2561 -0.3962 259SOL HW2 755 0.331 2.234 0.616 -0.0305 -0.2662 -0.3987 260SOL OW 756 0.882 0.122 0.246 -0.9895 0.2246 0.1996 260SOL HW1 757 0.951 0.152 0.186 0.6138 -0.2619 1.6156 260SOL HW2 758 0.852 0.202 0.290 0.6138 0.3023 1.3544 261SOL OW 759 0.730 0.743 1.593 -0.5604 0.2449 0.1180 261SOL HW1 760 0.641 0.741 1.627 -0.8856 -2.4871 -0.3389 261SOL HW2 761 1.964 1.910 0.005 -0.8350 -0.1520 0.2709 262SOL OW 762 1.569 0.214 0.221 0.3172 -0.5195 -0.0992 262SOL HW1 763 1.487 0.168 0.203 -0.0920 0.2557 -0.3574 262SOL HW2 764 1.622 0.151 0.269 -0.9798 -0.6383 1.4250 263SOL OW 765 2.334 1.004 1.166 -0.0548 -0.2890 0.1006 263SOL HW1 766 2.304 0.961 1.246 0.5307 -1.0721 -0.0737 263SOL HW2 767 0.004 1.092 1.195 -2.2008 0.4433 0.3071 264SOL OW 768 0.723 1.216 1.649 0.0022 -0.8678 -0.3132 264SOL HW1 769 1.952 0.117 0.001 -1.1208 0.1479 -1.1637 264SOL HW2 770 1.881 0.002 0.070 -0.6358 0.6504 0.2696 265SOL OW 771 1.187 1.460 0.190 0.0049 -0.6411 -0.1175 265SOL HW1 772 1.173 1.480 0.097 -0.1271 0.0802 0.0435 265SOL HW2 773 1.240 1.532 0.223 0.9840 -1.4193 0.1540 266SOL OW 774 2.059 0.353 1.195 -0.0318 -0.2824 0.1828 266SOL HW1 775 2.087 0.291 1.128 1.5612 0.1094 0.3879 266SOL HW2 776 1.988 0.402 1.154 0.0229 -0.9067 -0.7200 267SOL OW 777 1.114 0.390 0.370 -0.0262 -0.2374 0.5200 267SOL HW1 778 1.179 0.387 0.300 -0.9178 1.9961 -0.6416 267SOL HW2 779 1.165 0.400 0.450 1.1701 1.4083 -0.3125 268SOL OW 780 1.651 2.255 1.398 0.0681 0.2318 0.4265 268SOL HW1 781 1.583 2.299 1.450 0.1579 -0.4572 1.1670 268SOL HW2 782 1.731 2.266 1.449 -0.2085 -2.5274 1.9378 269SOL OW 783 1.972 1.122 1.596 -0.2054 -0.8088 0.2537 269SOL HW1 784 1.989 1.210 1.563 -1.1829 -0.3235 0.9259 269SOL HW2 785 1.973 1.066 1.517 -1.6510 0.1540 -0.5568 270SOL OW 786 1.607 1.209 1.409 0.1350 -0.4276 -0.4763 270SOL HW1 787 1.664 1.196 1.485 -0.1641 -0.1532 -0.1974 270SOL HW2 788 1.667 1.212 1.335 0.4040 -1.1107 -0.3088 271SOL OW 789 1.941 1.720 0.428 -0.3227 0.1697 0.2850 271SOL HW1 790 1.898 1.805 0.427 -0.8879 -0.1037 0.4541 271SOL HW2 791 1.892 1.668 0.492 -0.6033 -0.5765 -0.4801 272SOL OW 792 2.199 1.066 0.808 0.7079 -0.5375 -0.1751 272SOL HW1 793 2.272 1.009 0.831 0.1856 -2.0528 -1.7493 272SOL HW2 794 2.135 1.008 0.767 -0.8059 0.9199 -0.1266 273SOL OW 795 0.609 0.439 0.949 0.5872 0.1843 0.5698 273SOL HW1 796 0.561 0.426 1.031 -0.3407 0.5214 0.1193 273SOL HW2 797 0.541 0.437 0.881 1.4271 -1.3047 -0.3559 274SOL OW 798 0.239 1.930 0.569 -0.6518 -0.4911 -0.1434 274SOL HW1 799 0.202 1.878 0.641 -2.6123 1.4638 0.5629 274SOL HW2 800 0.168 1.937 0.505 -0.2286 0.5951 -0.5604 275SOL OW 801 2.032 2.278 0.758 -0.0086 -0.2264 0.6529 275SOL HW1 802 2.076 2.214 0.815 -0.7746 -1.1561 0.2754 275SOL HW2 803 2.056 2.251 0.669 -0.7409 -0.3228 0.4703 276SOL OW 804 0.359 0.446 0.185 -0.1686 0.2160 -0.1942 276SOL HW1 805 0.435 0.490 0.146 0.5781 -0.6331 0.1901 276SOL HW2 806 0.397 0.374 0.235 -1.1787 0.3209 0.8182 277SOL OW 807 0.246 0.961 0.535 -0.1729 0.1057 0.1610 277SOL HW1 808 0.318 0.899 0.546 -0.3824 -0.1150 0.2910 277SOL HW2 809 0.254 0.991 0.444 0.6268 0.7648 0.4138 278SOL OW 810 0.023 0.153 1.252 -0.1632 0.4465 -0.0737 278SOL HW1 811 2.315 0.199 1.197 -0.8595 0.8499 0.9913 278SOL HW2 812 2.337 0.070 1.275 0.3648 0.0188 -0.5890 279SOL OW 813 1.490 1.400 1.571 0.0407 0.3790 -0.6307 279SOL HW1 814 1.537 1.324 1.536 0.9325 0.7995 -0.4128 279SOL HW2 815 1.536 1.422 1.652 0.7741 1.9939 -1.3695 280SOL OW 816 0.077 0.210 1.538 -0.5197 -0.0672 -0.0677 280SOL HW1 817 0.102 0.219 1.446 -0.0020 -1.4310 -0.1088 280SOL HW2 818 0.157 0.184 1.583 -0.6435 1.0314 0.9054 281SOL OW 819 1.257 1.792 1.217 0.2586 -0.6851 -0.0863 281SOL HW1 820 1.306 1.816 1.296 1.4518 1.0444 -1.1633 281SOL HW2 821 1.324 1.780 1.150 -0.6041 1.3016 -1.5521 282SOL OW 822 1.610 0.617 0.977 -0.3008 0.2683 0.4413 282SOL HW1 823 1.538 0.554 0.985 -1.1362 1.0630 -0.2539 282SOL HW2 824 1.615 0.634 0.883 -0.3383 1.4541 0.6211 283SOL OW 825 2.044 0.095 1.618 -0.1286 -0.4283 -0.3950 283SOL HW1 826 2.133 0.075 1.589 0.4341 0.0079 0.8696 283SOL HW2 827 2.013 0.161 1.555 -0.1200 -1.5025 -1.6293 284SOL OW 828 1.282 2.059 0.928 -0.3282 0.3259 0.1003 284SOL HW1 829 1.245 2.000 0.994 -0.4633 0.9644 0.6250 284SOL HW2 830 1.226 2.046 0.851 -0.9696 0.4646 0.5174 285SOL OW 831 0.454 1.135 1.052 0.2354 0.3934 0.1861 285SOL HW1 832 0.373 1.164 1.010 -0.2986 -0.9675 0.1601 285SOL HW2 833 0.522 1.153 0.987 -0.3863 -0.4703 -0.7914 286SOL OW 834 0.810 0.333 0.376 0.0931 -0.7576 0.1501 286SOL HW1 835 0.747 0.374 0.435 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regressiontests-2026.2/complex/nbnxn_vsite/grompp.mdp000066400000000000000000000246401510733302300230650ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: mark (1302) ; On host: amd2 ; At date: Wed Dec 19 13:43:26 2012 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0 dt = 0.005 nsteps = 20 ; For exact run continuation or redoing part of a run init-step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 100 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld-seed = 1993 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 10 emstep = 0.01 ; Max number of iterations in relax-shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 1000 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 20 nstvout = 20 nstfout = 20 ; Output frequency for energies to log file and energy file nstlog = 0 nstcalcenergy = 100 nstenergy = 100 ; Output frequency and precision for .xtc file nstxtcout = 0 xtc-precision = 1000 ; This selects the subset of atoms for the .xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; Selection of energy groups energygrps = ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) cutoff-scheme = verlet ; nblist update frequency nstlist = 10 ; ns algorithm (simple or grid) ns-type = Grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-drift = -1 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 0.9 ; long-range cut-off for switched potentials rlistlong = -1 nstcalclr = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = PME coulomb-modifier = Potential-shift-Verlet rcoulomb-switch = 0 rcoulomb = 0.85 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon-rf = 0 ; Method for doing Van der Waals vdw-type = Cut-off vdw-modifier = Potential-shift-Verlet ; cut-off lengths rvdw-switch = 0 rvdw = 0.85 ; Apply long range dispersion corrections for Energy and Pressure DispCorr = No ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Seperate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 24 fourier_ny = 24 fourier_nz = 24 ; EWALD/PME/PPPM parameters pme-order = 4 ewald-rtol = 1e-05 ewald-geometry = 3d epsilon-surface = 0 optimize-fft = no ; IMPLICIT SOLVENT ALGORITHM implicit-solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb-algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 1 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 1 ; Dielectric coefficient of the implicit solvent gb-epsilon-solvent = 80 ; Salt concentration in M for Generalized Born models gb-saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa-surface-tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling tcoupl = v-rescale nsttcouple = 10 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc_grps = system ; Time constant (ps) and reference temperature (K) tau_t = 0.1 ref_t = 300 ; pressure coupling Pcoupl = Berendsen pcoupltype = Isotropic nstpcouple = 10 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 1 compressibility = 4.5e-5 ref_p = 1 ; Scaling of reference coordinates, No, All or COM refcoord-scaling = No ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = ; Number of time points to use for specifying annealing in each group annealing-npoints = ; List of times at the annealing points for each group annealing-time = ; Temp. at each annealing point, for each group. annealing-temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen-vel = no gen-temp = 300 gen-seed = 173529 ; OPTIONS FOR BONDS constraints = all-bonds ; Type of constraint algorithm constraint-algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = no ; Relative tolerance of shake shake-tol = 0.0001 ; Highest order in the expansion of the constraint coupling matrix lincs_order = 2 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs_iter = 5 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp-excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype = wall-density = wall-ewald-zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant-force pull = no ; ENFORCED ROTATION ; Enforced rotation: No or Yes rotation = no ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Conservative ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre-fc = 1000 disre-tau = 0 ; Output frequency for pair distances to energy file nstdisreout = 100 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 100 ; Free energy variables free-energy = no couple-moltype = couple-lambda0 = vdw-q couple-lambda1 = vdw-q couple-intramol = no init-lambda = -1 init-lambda-state = 0 delta-lambda = 0 nstdhdl = 100 fep-lambdas = mass-lambdas = coul-lambdas = vdw-lambdas = bonded-lambdas = restraint-lambdas = temperature-lambdas = init-lambda-weights = dhdl-print-energy = no sc-alpha = 0 sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; simulated tempering variables simulated-tempering = no simulated-tempering-scaling = geometric sim-temp-low = 300 sim-temp-high = 300 ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = E-xt = E-y = E-yt = E-z = E-zt = ; AdResS parameters adress = no ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 regressiontests-2026.2/complex/nbnxn_vsite/max-mpi-ranks000066400000000000000000000000021510733302300234500ustar00rootroot000000000000006 regressiontests-2026.2/complex/nbnxn_vsite/reference_d.edr000066400000000000000000000035701510733302300240130ustar00rootroot00000000000000&, Connect BondskJ/molAnglekJ/mol Proper Dih.kJ/mol Improper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPressurebar Constr. rmsdBox-XnmBox-YnmBox-ZnmVolumenm^3Densitykg/m^3pVkJ/molEnthalpykJ/molVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-System_ R?tzG{,@38OP}@ fS9?"!IP@#zf@FBG@a/Q@g>X @ `Ӿ(5@rOu\Q;g@̸ؘ@̸ؘ?q@"}-@ 0iSK?ЎRLpr@JFwd@^AxFFwd@-̩VD5I$@^AxVD5H@du0wȎt@5m7J}nm@5m7δ@]@dE ,9>}njR@dE ,8~@s˸W@K|l@rOu?_ R??tzG{,@< <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 1 frames Energies (kJ/mol) Connect Bonds Angle Proper Dih. Improper Dih. LJ-14 0.00000e+00 1.92200e+01 8.45390e+00 5.35404e-01 9.73851e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.48782e+02 1.94439e+03 -1.52342e+04 1.89334e+02 -1.24138e+04 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 2.18233e+03 -1.02314e+04 -1.02310e+04 2.89867e+02 -1.15036e+02 Constr. rmsd 0.00000e+00 Box-X Box-Y Box-Z 2.35576e+00 2.35576e+00 1.66577e+00 Total Virial (kJ/mol) 1.14632e+03 -4.53344e+01 1.23988e+02 -4.53344e+01 5.67522e+02 -9.05250e+01 1.23988e+02 -9.05250e+01 5.64549e+02 Pressure (bar) -1.56594e+03 2.10614e+01 -4.65112e+02 2.10614e+01 6.62349e+02 1.62178e+02 -4.65112e+02 1.62178e+02 5.58482e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.674626 6.072 1.9 NxN QSTab Elec. + LJ [F] 2.850448 116.868 36.0 NxN QSTab Elec. + LJ [V&F] 0.299576 17.675 5.4 NxN QSTab Elec. [F] 2.708864 92.101 28.4 NxN QSTab Elec. [V&F] 0.285608 11.710 3.6 1,4 nonbonded interactions 0.001029 0.093 0.0 Calc Weights 0.058149 2.093 0.6 Spread Q Bspline 1.240512 2.481 0.8 Gather F Bspline 1.240512 7.443 2.3 3D-FFT 7.986174 63.889 19.7 Solve PME 0.012096 0.774 0.2 Reset In Box 0.002769 0.008 0.0 CG-CoM 0.003692 0.011 0.0 Angles 0.000441 0.074 0.0 Propers 0.000630 0.144 0.0 Impropers 0.000063 0.013 0.0 Virial 0.002904 0.052 0.0 Stop-CM 0.001846 0.018 0.0 P-Coupling 0.002769 0.017 0.0 Calc-Ekin 0.005538 0.150 0.0 Lincs 0.000368 0.022 0.0 Lincs-Mat 0.006164 0.025 0.0 Constraint-V 0.020372 0.183 0.1 Constraint-Vir 0.002730 0.066 0.0 Settle 0.006854 2.536 0.8 Virtual Site 3 0.000144 0.005 0.0 Virtual Site 3fd 0.000024 0.002 0.0 Virtual Site 3out 0.000144 0.013 0.0 Virtual Site 4fdn 0.000048 0.012 0.0 ----------------------------------------------------------------------------- Total 324.552 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for vsites: 3 x 0.0 av. #atoms communicated per step for LINCS: 6 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 3 0.008 0.020 1.4 Vsite constr. 1 1 21 0.000 0.001 0.0 Neighbor search 1 1 3 0.033 0.085 6.3 Force 1 1 21 0.382 0.991 73.1 PME mesh 1 1 21 0.074 0.193 14.2 NB X/F buffer ops. 1 1 39 0.001 0.002 0.1 Vsite spread 1 1 24 0.000 0.001 0.1 Write traj. 1 1 2 0.014 0.037 2.7 Update 1 1 21 0.002 0.005 0.4 Constraints 1 1 23 0.006 0.016 1.2 Rest 0.003 0.008 0.6 ----------------------------------------------------------------------------- Total 0.523 1.357 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 21 0.011 0.027 2.0 PME gather 1 1 21 0.013 0.034 2.5 PME 3D-FFT 1 1 42 0.032 0.084 6.2 PME solve Elec 1 1 21 0.018 0.047 3.4 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.523 0.523 99.9 (ns/day) (hour/ns) Performance: 17.330 1.385 Finished mdrun on rank 0 Tue Nov 23 15:06:57 2021 regressiontests-2026.2/complex/nbnxn_vsite/reference_d.tpr000066400000000000000000001634541510733302300240560ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release@̸ؘ@̸ؘ?̸ؘ?̸ؘ?q????栚WcBrCCACBCCCKCMCNCQCRCTCVCWC*C0FHHCH1H2H3HAH4H5HOHSHWHPIClNaIBMGNNANBNCN2N3N*OOWOHOSO2PSSHCUKRbCsOW_spcHW_spcLiZn HW_tip4pew OW_tip4pewHW_tip4pOW_tip4pHW_tip5pOW_tip5pMWMCH3MNH3ProteinALAMN1MN2MCB1MCB2HB1HB2HB3OC1OC2SOLHW1HW2IB+CLRBCSLIZNSystem Protein-HC-alphaBackbone MainChain MainChain+Cb MainChain+H SideChain SideChain-H Prot-Masses non-ProteinWater non-WaterrestA %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% !!!!!!!!!!!!!!!!!!!!>>>>>????DDDDEGGGGII@@(?d7?kw89\W>ВKU,m!?]Hǘ>C?KR?iA"E>x?ܣ?1>v](?Bﷀ8>.1,(?fdhw;u>lw`km?g6B q>LfZ?? ixCj>m^9Q?go]Zc>|54?]Hǘ>C?KR>Sɴ=d?_9Z>Gy[>ʚpb= ]o>==]?PUl>DrgB\?,-Q[2>2oݢ >'=} ?()>;T]51?iA"E>x?ܣ?_9Z>Gy[?g((>Nf$,T?0->yV?AfZ.h>H2:m?d7>:aKi?e{#nd>Ƽ2R?=%>-˕?1>v](>ʚpb= ]o?0->yV>=N> w'~Z?F>9Z ?-ڐy>vJ#iUdQ?Lf7>/[W`?-sZI>q ?Bﷀ8>.1,(>==]?AfZ.h>H2:m?F>9Z ?3كZ>`Y\|,?>>0o<;?>?;>GԜ?hmW}>Vfl_??2`o>lΪ?fdhw;u>lw`km?PUl>DrgB\?d7>:aKi?-ڐy>vJ#>0o<;?b4(X>DŽQ:R?c A(>(%?9M'.>hmp?cZ5Bb>u$1L?g6B q>LfZ?,-Q[2>2oݢ ?e{#nd>Ƽ2R?+Egyw>iUdQ?>?;>GԜ?c A(>(%?c\\>->ariI?9BZi[>(SC?cj6>?? ixCj>m^9Q>'=} ?=%>-/[W`?hmW}>Vfl_?9M'.>hmp?9BZi[>(SC?bUX>MIŗh9?:qp>Al?go]Zc>|54?()>;T]51?eӶd>˕?-sZI>q ??2`o>lΪ?cZ5Bb>u$1L?cj6>?:qp>Al?deL H>mU*@[`@z&fffff@[`@z&fffff@[@Q@[@Q@[fffff@yx@[fffff@yx@^@Q@^@Q@]&fffff@NzG@]&fffff@NzG@^@Q@^@Q@^@z&fffff@^@z&fffff@^y@z&fffff@^y@z&fffff@]\(@z&fffff@]\(@z&fffff@[l@Q@[l@Q@[fffff@yx@[fffff@yx@]@@NzG@]@@NzG@_@Q@_@Q?Ӯh]k?Ӯh]k?)^?)^?Ҿi;?Ҿi;@f@$Q@f@$Q@ j~#@ j~#@f@j~#@f@j~#@f?L_@f?L_@{ 1ί@{ 1ί@f@ s@f@ s@ )^@ )^@f@EKƧ@f@EKƧ@f@hۋq @f@hۋq ?2ﷀ8>.1,(?2ﷀ8>.1,(?W6B q>LfZ?W6B q>LfZ?[w89\W>KU,m!?[w89\W>KU,m!>pb= ]o>pb= ]o?_9Z>7y[?_9Z>7y[?PUl>4rgB\?PUl>4rgB\?W((>Nf$,T?W((>Nf$,T>F>)Z >F>)Z ?Egyw>YUdQ?Egyw>YUdQ?!>f](?!>f](?U{#nd>2R?U{#nd>2R?YA"E>x?ܣ?YA"E>x?ܣ?.>0o<;?.>0o<;?)M'.>hmp?)M'.>hmp?T7>:aKi?T7>:aKi?R4(X>DŽQ:R?R4(X>DŽQ:R?,-Q[2>"oݢ ?,-Q[2>"oݢ >'=} >'=} ?hmW}>Ffl_?hmW}>Ffl_?)BZi[>t(SC?)BZi[>t(SC?{J#9?{J#9?v_ح?v_ح?+ J?+ J?ŒL_?ŒL_???A;?A;?C08?C08?Mry?Mry?0?0?޿h?޿h?o"=ſkn>?މs?މs?J>[cj"Z|?bO&"`Bf[γ?LR`_Jrf[γ?LR`@_Jr? ?_q&@ʑ5W? ?_q@&@ʑ5W?ؾ?~Җ ?lC?bgV*?wݯ?lC??`]xA@!9Xb@!9Xb@!9Xb@!9Xb?e+a?e+a?ɏo?ɏo?ɏo?ɏo?ɏo?ɏo@* 7KƧ?- @* 7KƧ?- ?&IR?&IR@hr @hr @hr @hr $tT$tT?Q?Q?Q?Q?Q?Q@(Q?㸺)@(Q?㸺)@0Ov_ح@0Ov_ح@. 7KƧtSMj@. 7KƧtSMj?(?(@* 7KƧ\N;@* 7KƧ\N;?P{?P{@hr @hr @hr @hr W'W'?Mj?Mj?Mj?Mj?Mj?Mj@(Q?<64@(Q?<64@0Ƨ-@0Ƨ-@0Ƨ-@0Ƨ-CD!EFGHI(!EFGHIJK@@& ?? 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k}(Fzt"m@wh:T@_C@$*}/Fc4@:f1gљ@W #a@vX@W@rg a6@Jԕ @+T@Z!J(0ycV)?_+3묥, Qs]44@,"@اQ@t'c6s/{{B$EXpe@T%i@ZINI@fRH_NcCh]@zʰWx@m9eRtbʟNއ#^@pv@t58{zn] @tl@ppeBc @}|@tC,l@mb~iG{gGq?b܃ puA![@f(@GNj@ p9b%Oz'l}T@mSxJRg1@NInmiImK5d׿,X/~uq{P2ox)@D@wڞ[IU@{y@SFz]@g%@zzov@Ԩh@:9j|^!)^/)S@ 0 @d%][gH@)|ѫ)˥L@C?M)6lYsI,@;^lrFOwddl@q@>nqQZ4ݢ@shD^qbaϟ@y鮤@v4+S%w @@sl}`~xlVNy,uXp@jX:r3@rgT@w#fd@73@S(@w >`grRiUDsPژ dJT @-_J4s|0u'@Wu @@@[ΗZ?^`}^~4$&o v+prso0FΟ@xė @loӯBV@StmfO@}s@]cfJ*!ig{m@˞}]+@T,Vm$@|%|x/vM@|@pXsL~վ @ %9@nhK|SB?̥@c۴Yteߏ$@w^@Zf;ugZ@p xhF9Î}zCZI`X/d5=2a@Z7=`@ylg:lm>w%y}hP~@]#$'@qK2ϑ`(@m&`6@X l1n$L1ـ&$@Uȸ%qm^=~F@u9i@D}/@r>V`LohqCYD@dh@T_H9@{+X@rɖ?Bregressiontests-2026.2/complex/nbnxn_vsite/reference_d.warn000066400000000000000000000007401510733302300242040ustar00rootroot00000000000000WARNING 1 [file /home/hess/regressiontests/complex/nbnxn_vsite/grompp.mdp]: The Berendsen barostat does not generate any strictly correct ensemble, and should not be used for new production simulations (in our opinion). We recommend using the C-rescale barostat instead. WARNING 2 [file /home/hess/regressiontests/complex/nbnxn_vsite/grompp.mdp]: For proper integration of the Berendsen barostat, tau-p (1) should be at least 25 times larger than nstpcouple*dt (0.05) regressiontests-2026.2/complex/nbnxn_vsite/reference_s.edr000066400000000000000000000030201510733302300240200ustar00rootroot00000000000000&, Connect BondskJ/molAnglekJ/mol Proper Dih.kJ/mol Improper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPressurebar Constr. rmsdBox-XnmBox-YnmBox-ZnmVolumenm^3Densitykg/m^3pVkJ/molEnthalpykJ/molVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-SystemЕR?tzG{,AAC>? AжD"2D sn C=UALEeMcC@@?7ADxI|?xۿDJl5LOB5JD µ Bµ D #xþoA6.A,FD%C"(TXC")D D\C?ЕR??tzG{,AA9?((@7~D! Dapn <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 1 frames Energies (kJ/mol) Connect Bonds Angle Proper Dih. Improper Dih. LJ-14 0.00000e+00 1.92198e+01 8.45392e+00 5.35334e-01 9.73845e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.48782e+02 1.94439e+03 -1.52343e+04 1.89333e+02 -1.24138e+04 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 2.18233e+03 -1.02315e+04 -1.02311e+04 2.89867e+02 -1.15059e+02 Constr. rmsd 0.00000e+00 Box-X Box-Y Box-Z 2.35576e+00 2.35576e+00 1.66577e+00 Total Virial (kJ/mol) 1.14633e+03 -4.53245e+01 1.23991e+02 -4.53232e+01 5.67533e+02 -9.05190e+01 1.23986e+02 -9.05206e+01 5.64554e+02 Pressure (bar) -1.56595e+03 2.10265e+01 -4.65124e+02 2.10216e+01 6.62313e+02 1.62158e+02 -4.65104e+02 1.62163e+02 5.58462e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.674626 6.072 1.9 NxN QSTab Elec. + LJ [F] 2.850448 116.868 36.0 NxN QSTab Elec. + LJ [V&F] 0.299576 17.675 5.4 NxN QSTab Elec. [F] 2.708864 92.101 28.4 NxN QSTab Elec. [V&F] 0.285608 11.710 3.6 1,4 nonbonded interactions 0.001029 0.093 0.0 Calc Weights 0.058149 2.093 0.6 Spread Q Bspline 1.240512 2.481 0.8 Gather F Bspline 1.240512 7.443 2.3 3D-FFT 7.986174 63.889 19.7 Solve PME 0.012096 0.774 0.2 Reset In Box 0.002769 0.008 0.0 CG-CoM 0.003692 0.011 0.0 Angles 0.000441 0.074 0.0 Propers 0.000630 0.144 0.0 Impropers 0.000063 0.013 0.0 Virial 0.002904 0.052 0.0 Stop-CM 0.001846 0.018 0.0 P-Coupling 0.002769 0.017 0.0 Calc-Ekin 0.005538 0.150 0.0 Lincs 0.000368 0.022 0.0 Lincs-Mat 0.006164 0.025 0.0 Constraint-V 0.020372 0.183 0.1 Constraint-Vir 0.002730 0.066 0.0 Settle 0.006854 2.536 0.8 Virtual Site 3 0.000144 0.005 0.0 Virtual Site 3fd 0.000024 0.002 0.0 Virtual Site 3out 0.000144 0.013 0.0 Virtual Site 4fdn 0.000048 0.012 0.0 ----------------------------------------------------------------------------- Total 324.552 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for vsites: 3 x 0.0 av. #atoms communicated per step for LINCS: 6 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 3 0.007 0.019 1.5 Vsite constr. 1 1 21 0.000 0.001 0.0 Neighbor search 1 1 3 0.031 0.081 6.2 Force 1 1 21 0.375 0.972 73.5 PME mesh 1 1 21 0.075 0.193 14.6 NB X/F buffer ops. 1 1 39 0.001 0.002 0.2 Vsite spread 1 1 24 0.000 0.001 0.1 Write traj. 1 1 2 0.008 0.022 1.7 Update 1 1 21 0.002 0.005 0.4 Constraints 1 1 23 0.006 0.016 1.2 Rest 0.003 0.009 0.6 ----------------------------------------------------------------------------- Total 0.510 1.322 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 21 0.011 0.027 2.1 PME gather 1 1 21 0.013 0.033 2.5 PME 3D-FFT 1 1 42 0.032 0.082 6.2 PME solve Elec 1 1 21 0.020 0.051 3.8 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.509 0.510 99.9 (ns/day) (hour/ns) Performance: 17.794 1.349 Finished mdrun on rank 0 Tue Nov 23 15:50:09 2021 regressiontests-2026.2/complex/nbnxn_vsite/reference_s.tpr000066400000000000000000001025201510733302300240600ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release@@???7????5cBrCCACBCCCKCMCNCQCRCTCVCWC*C0FHHCH1H2H3HAH4H5HOHSHWHPIClNaIBMGNNANBNCN2N3N*OOWOHOSO2PSSHCUKRbCsOW_spcHW_spcLiZn HW_tip4pew OW_tip4pewHW_tip4pOW_tip4pHW_tip5pOW_tip5pMWMCH3MNH3ProteinALAMN1MN2MCB1MCB2HB1HB2HB3OC1OC2SOLHW1HW2IB+CLRBCSLIZNSystem Protein-HC-alphaBackbone MainChain MainChain+Cb MainChain+H SideChain SideChain-H Prot-Masses non-ProteinWater non-WaterrestA %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% !!!!!!!!!!!!!!!!!!!!>>>>>????DDDDEGGGGII@@(?US&;[6W82;J693P:Ox4p{;3'[6wd;96*c(9n~4j;={}6Pu824Ҝ+$8286T-.(R76 /78z2#8_1}7/Ȏ8I@1ڢ;J6828;9AH6p9W3R: 44EY;$@{6w;+#65(9,4x0;.6\93P6T-.(R9W3R7y0hy8%.K1d9nԌ3(9_J&3J8c/1|`9n3:Ox4p{76 /7: 44EY8%.K1d83-94M9A4t68Ch2094e);3'[6wd8z2#;$@{6w9nԌ3(94M;E6f<);]s6!G9O4.;ѯ6C#;96*c(8_1};+#65(9_J&3J9A4t6;]s6!G;5S94%;p6W9n~4j7/Ȏ9,4x08c/1|`8Ch209O4.94%8{)2jN+9ӈ4U;={}6Pu8I@1ڢ;.6\9n394e);ѯ6C#;p6W9ӈ4U;#*a6#jBC33BC33BffD'\)BffD'\)B33DB33DBD'\)BD'\)B33DpB33DpBD'\)BD'\)BC33BC33BC33BC33B{C33B{C33BffD'\)BffD'\)B33DB33DBDpBDpBD'\)BD'\)?&s?&s>8>8>^>^C4A'\)C4A'\)ATATC4@TC4@TC4? eC4? e@ @ C4@cC4@c@V8@V8C4B/^C4B/^C4@FC4@F9Ox4Ip{9Ox4Ip{:5c(:5c(:۹6W:۹6W5--R5--R8418418 z18 z1:AH6p:AH6p7.K1Jd7.K1Jd8J&2ʫ8J&2ʫ9 35P9 35P:#5(:#5(:6 :6 9v4AM9v4AM9NO4.9NO4.:@{6w:@{6w:E5<):E5<)8_1}8_1}6/Ȏ6/Ȏ8Ch2308Ch2309J39J3>Q>Q==>9>9>`>`>>>" V>" V=O=O>*k>*k==>>?}`>H>H?UB#>ǽ5?h5?h@= ?2= ?@2?v?wk=;d?s"?s=;d=>AAEAEAEAE>)>)>L~(>L~(>L~(>L~(>L~(>L~(API=API==4=4@D@D@D@Dtt<<<<<<A@(?A@(?A{A{ApIâApIâ>Dg>DgAPI2API2=څ=څ@D@D@D@DVRVR=w=w=w=w=w=wA@(?EA@(?EAN5?AN5?AN5?AN5?CD!EFGHI(!EFGHIJK@@& ?? 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DRV&>DM PHA]PZ2dLT>D$DѮ.&8džC ĞCOaBNUf^4 C(6BCDsBDE7t͉> kBwy =RAODDAA0B)) /$3 ^DNCcCm\CcbCDs =Tí"Ìg;IC}?C}"ĝj6D-D C8`D"hByvD73Ľ:HC ¬rDQWÒ+A^D5!@QIh,A,DY(2Bf‚,½\vBbBG:*7C^vA)!Jk}CıC>@m 8]C A1CTD]JAٞj BzD?wGACT ~C cC>D+CdDa<āĭCBj*CWÖpCT{RDS( AC/^CED3I$8kbù †è[MC0HvdPDߎBSšD~i3C[>ѤȼCmC$BkMD,WC$lCBF}DãXC[CdVC ҟ vC9C_ ͸C[Dv×,B|BF~ċ/Cj\·ĜտCo"CkDC~(fò CDBZ9C_LC[ W C uCD#eX,D' A BP~;8C  >BCӽcC+CFhIC D'C\DR~HZGÙ'h2efx Vu:DJ*ļ}LD.{8@CsCJDo$IzE@ýC‡iEBQvC%7-?Y, CD7rhDB T]CÐÈB[8ÄD#+DBLqD@ڰ.BbCTC<\b}i­+C3r0ǐD7BYDD0AHÝnBۓ KD=e$D]MDGC"OTCCN  D5ðCC0U[eB-3H;i6ćYC7\DAcD ëC5CB[DcDbD> ExAcC:D,|BqQC4A׎PN/C!tA]DbB@>-Õ+pxSBCS=DG C4'$CC߿/DD.LM@M+HD/CiĖDQYE,JD=RBCӂ~\yCBCÖDa~CJ CЖD)7Dn$CáCx4PÓ&ÿѷڲdDoY|, "ícCfwND C۟W@CC?`D$D4;t\&VaC7%DCCb GUBRiޓCyw?jDEV1CBNB&ïBYirýD#m`¿>: l"Cà}€XCf{`D&bCSA$g#}CA4#KCDCDQ?D MD6B`;!R{CDC3C|CkXB̮BID0[^PD01S CBDBECD>8DG@BDARì/Ad8d C 2CT,CDÝD$AeC=Bզ+>hĀJ2î0C/CFMBCߩSD5ð; CDpC,0:C[3.kĨL掵C߭C"zB *B$DjCu:JCgB"*uÓuC TCAxòD*!C'D\D&Ci<Ö1hDj-"C$Ðd[緎 CP 0êUC+[;qÎEVC jiCC)/sCDUC>TC6søy#C&l*J}8ĵoD|_TD'D%B0]Dn>Û4DDC5A 3B2/BxD_DmA.ögfœzÄāp}BWLDݺC:Ck?&Cv@ӷByÒ%Db=~DM!8á9qzC^Bo 0CPC CȚ3 C{D;d2DÒTCǷuå.)³Bg% ĺ uCDcha?'C7ĤCi|D'ԚCD.εâCr o<DCTêoCԔ'C+CJpPÎ}lb pB CeYDdC;CVBh>=8òCnCןC( CHfXCLCn@C`'D*5‡B,CFKbB(9ijzS,DD9mCp.DMD=7`ĠDiR\D(CBD_~D5C4ø{B@CB[Â:yCS~C&QNC15CXT`,DBu6wOEK,BLJODKsDKEC iC@Y:BA$ʻe a* 2oD1BlCD-C7D:LDm)BkQn0>nn:D ePD?lC>Þk74J";ÇB˜IDLrCCpvg_C7Cо3ClO? )t'D3CC3CD;{CChMc:<2H=ÇdĐ?C5B?D@K#;uCms– BrNkHC&&ĶXË}DJ'QCԫDb:3CԂDoD1.SxĊVDiC& !DĈ!0^D-?ALWD]mc>û#NCÊ3C0GËC'DL™,DtUCb >fCU*×mVCCrDBFCg>JHÚAjEB'DtD֮Bި2h#ñ[! 7C#Cc{(̄BuCBDv>&ϖD>\ hDbĕF+C䠔@PCu.~DDss{WJ1Co.DöB0.BCpD"ī.5CȤCCD,8Bb]C B*CÁÊoHC ;[6CsBѹDcķ+nRDC\$vClpDCax3uQ9BIÌjD ۱DCzČb(ÊC%NDFƵCyCregressiontests-2026.2/complex/nbnxn_vsite/reference_s.warn000066400000000000000000000007401510733302300242230ustar00rootroot00000000000000WARNING 1 [file /home/hess/regressiontests/complex/nbnxn_vsite/grompp.mdp]: The Berendsen barostat does not generate any strictly correct ensemble, and should not be used for new production simulations (in our opinion). We recommend using the C-rescale barostat instead. WARNING 2 [file /home/hess/regressiontests/complex/nbnxn_vsite/grompp.mdp]: For proper integration of the Berendsen barostat, tau-p (1) should be at least 25 times larger than nstpcouple*dt (0.05) regressiontests-2026.2/complex/nbnxn_vsite/supports-pme-on-gpu000066400000000000000000000000001510733302300246430ustar00rootroot00000000000000regressiontests-2026.2/complex/nbnxn_vsite/topol.top000066400000000000000000000215341510733302300227370ustar00rootroot00000000000000; ; File 'topol.top' was generated ; By user: onbekend (0) ; On host: onbekend ; At date: Wed Jul 4 09:44:35 2012 ; ; This is a standalone topology file ; ; It was generated using program: ; pdb2gmx - VERSION 4.5.4-dev-20110512-761e561 ; ; Command line was: ; pdb2gmx -f tmp.pdb -vsite h ; ; Force field was read from the standard Gromacs share directory. ; ; Include forcefield parameters #include "amber99.ff/forcefield.itp" [ moleculetype ] ; Name nrexcl Protein 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB massB ; residue 16 ALA rtp NALA q +1.0 1 MNH3 16 ALA MN1 1 0 8.517 ; qtot 0 2 MNH3 16 ALA MN2 1 0 8.517 ; qtot 0 3 N3 16 ALA N 1 0.1414 0 ; qtot 0.1414 4 H 16 ALA H1 2 0.1997 0 ; qtot 0.3411 5 H 16 ALA H2 3 0.1997 0 ; qtot 0.5408 6 H 16 ALA H3 4 0.1997 0 ; qtot 0.7405 7 CT 16 ALA CA 5 0.0962 13.018 ; qtot 0.8367 8 HP 16 ALA HA 6 0.0889 0 ; qtot 0.9256 9 MCH3 16 ALA MCB1 7 0 7.517 ; qtot 0.9256 10 MCH3 16 ALA MCB2 7 0 7.517 ; qtot 0.9256 11 CT 16 ALA CB 7 -0.0597 0 ; qtot 0.8659 12 HC 16 ALA HB1 8 0.03 0 ; qtot 0.8959 13 HC 16 ALA HB2 9 0.03 0 ; qtot 0.9259 14 HC 16 ALA HB3 10 0.03 0 ; qtot 0.9559 15 C 16 ALA C 11 0.6163 12.01 ; qtot 1.572 16 O 16 ALA O 12 -0.5722 16 ; qtot 1 ; residue 17 ALA rtp CALA q -1.0 17 N 17 ALA N 13 -0.3821 15.018 ; qtot 0.6179 18 H 17 ALA H 14 0.2681 0 ; qtot 0.886 19 CT 17 ALA CA 15 -0.1747 13.018 ; qtot 0.7113 20 H1 17 ALA HA 16 0.1067 0 ; qtot 0.818 21 MCH3 17 ALA MCB1 17 0 7.517 ; qtot 0.818 22 MCH3 17 ALA MCB2 17 0 7.517 ; qtot 0.818 23 CT 17 ALA CB 17 -0.2093 0 ; qtot 0.6087 24 HC 17 ALA HB1 18 0.0764 0 ; qtot 0.6851 25 HC 17 ALA HB2 19 0.0764 0 ; qtot 0.7615 26 HC 17 ALA HB3 20 0.0764 0 ; qtot 0.8379 27 C 17 ALA C 21 0.7731 12.01 ; qtot 1.611 28 O2 17 ALA OC1 22 -0.8055 16 ; qtot 0.8055 29 O2 17 ALA OC2 23 -0.8055 16 ; qtot 0 [ bonds ] ; ai aj funct c0 c1 c2 c3 3 4 1 3 5 1 3 6 1 3 7 1 7 8 1 7 11 1 7 15 1 11 12 1 11 13 1 11 14 1 15 16 1 15 17 1 17 18 1 17 19 1 19 20 1 19 23 1 19 27 1 23 24 1 23 25 1 23 26 1 27 28 1 27 29 1 [ constraints ] ; ai aj funct c0 c1 1 7 2 2 7 2 1 2 2 7 9 2 7 10 2 9 10 2 19 21 2 19 22 2 21 22 2 [ pairs ] ; ai aj funct c0 c1 c2 c3 3 12 1 3 13 1 3 14 1 3 16 1 3 17 1 4 8 1 4 11 1 4 15 1 5 8 1 5 11 1 5 15 1 6 8 1 6 11 1 6 15 1 7 18 1 7 19 1 8 12 1 8 13 1 8 14 1 8 16 1 8 17 1 11 16 1 11 17 1 12 15 1 13 15 1 14 15 1 15 20 1 15 23 1 15 27 1 16 18 1 16 19 1 17 24 1 17 25 1 17 26 1 17 28 1 17 29 1 18 20 1 18 23 1 18 27 1 20 24 1 20 25 1 20 26 1 20 28 1 20 29 1 23 28 1 23 29 1 24 27 1 25 27 1 26 27 1 [ angles ] ; ai aj ak funct c0 c1 c2 c3 4 3 5 1 4 3 6 1 4 3 7 1 5 3 6 1 5 3 7 1 6 3 7 1 3 7 8 1 3 7 11 1 3 7 15 1 8 7 11 1 8 7 15 1 11 7 15 1 7 11 12 1 7 11 13 1 7 11 14 1 12 11 13 1 12 11 14 1 13 11 14 1 7 15 16 1 7 15 17 1 16 15 17 1 15 17 18 1 15 17 19 1 18 17 19 1 17 19 20 1 17 19 23 1 17 19 27 1 20 19 23 1 20 19 27 1 23 19 27 1 19 23 24 1 19 23 25 1 19 23 26 1 24 23 25 1 24 23 26 1 25 23 26 1 19 27 28 1 19 27 29 1 28 27 29 1 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 4 3 7 8 9 4 3 7 11 9 4 3 7 15 9 5 3 7 8 9 5 3 7 11 9 5 3 7 15 9 6 3 7 8 9 6 3 7 11 9 6 3 7 15 9 3 7 11 12 9 3 7 11 13 9 3 7 11 14 9 8 7 11 12 9 8 7 11 13 9 8 7 11 14 9 15 7 11 12 9 15 7 11 13 9 15 7 11 14 9 3 7 15 16 9 3 7 15 17 9 8 7 15 16 9 8 7 15 17 9 11 7 15 16 9 11 7 15 17 9 7 15 17 18 9 7 15 17 19 9 16 15 17 18 9 16 15 17 19 9 15 17 19 20 9 15 17 19 23 9 15 17 19 27 9 18 17 19 20 9 18 17 19 23 9 18 17 19 27 9 17 19 23 24 9 17 19 23 25 9 17 19 23 26 9 20 19 23 24 9 20 19 23 25 9 20 19 23 26 9 27 19 23 24 9 27 19 23 25 9 27 19 23 26 9 17 19 27 28 9 17 19 27 29 9 20 19 27 28 9 20 19 27 29 9 23 19 27 28 9 23 19 27 29 9 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 7 17 15 16 4 15 19 17 18 4 19 28 27 29 4 [ virtual_sites3 ] ; ai aj ak al funct c0 c1 3 7 1 2 1 4 7 1 2 1 11 7 9 10 1 12 7 9 10 1 23 19 21 22 1 24 19 21 22 1 [ virtual_sites3 ] ; ai aj ak al funct c0 c1 18 17 15 19 2 [ virtual_sites3 ] ; ai aj ak al funct c0 c1 c2 5 7 1 2 -4 6 7 1 2 4 13 7 9 10 -4 14 7 9 10 4 25 19 21 22 -4 26 19 21 22 4 [ virtual_sites4 ] ; ai aj ak al am funct c0 c1 c2 8 7 3 11 15 2 20 19 17 23 27 2 ; Include Position restraint file #ifdef POSRES #include "posre.itp" #endif ; Include water topology #include "amber99.ff/tip3p.itp" #ifdef POSRES_WATER ; Position restraint for each water oxygen [ position_restraints ] ; i funct fcx fcy fcz 1 1 1000 1000 1000 #endif ; Include topology for ions #include "amber99.ff/ions.itp" [ system ] ; Name Protein [ molecules ] ; Compound #mols Protein 1 SOL 298 regressiontests-2026.2/complex/nst_mismatch/000077500000000000000000000000001510733302300212055ustar00rootroot00000000000000regressiontests-2026.2/complex/nst_mismatch/README000066400000000000000000000004741510733302300220720ustar00rootroot00000000000000This system tests non-matching step interval parameters This system uses different, preferably prime, numbers for all coupling, calculation and output mdp parameters. Normal runs and tests usually use nice divisible numbers, so we need to test all special cases, which is also where bugs are more likely to appear. regressiontests-2026.2/complex/nst_mismatch/conf.gro000066400000000000000000001273231510733302300226530ustar00rootroot00000000000000Water 648 1SOL OW 1 1.616 0.659 1.150 -0.1589 -0.2989 0.2408 1SOL HW1 2 1.528 0.706 1.145 -0.8546 -1.6178 -0.3126 1SOL HW2 3 1.654 0.650 1.058 -0.0550 -0.8484 0.3346 2SOL OW 4 0.179 0.399 1.097 -0.1846 -0.1741 -0.7427 2SOL HW1 5 0.245 0.459 1.053 0.1065 -0.4286 -0.6590 2SOL HW2 6 0.092 0.447 1.109 -0.3047 -0.1355 -1.6825 3SOL OW 7 1.815 0.377 1.782 0.3462 -0.2003 -0.3140 3SOL HW1 8 1.811 0.277 1.787 -0.5057 -0.1143 1.3751 3SOL HW2 9 1.724 0.413 1.760 0.2009 0.2660 0.9724 4SOL OW 10 0.872 0.603 0.558 -0.6862 -0.2378 0.5615 4SOL HW1 11 0.831 0.686 0.520 0.8241 -0.3740 -1.5314 4SOL HW2 12 0.840 0.591 0.652 -3.9029 0.6105 -0.2917 5SOL OW 13 0.815 1.643 0.386 0.1032 -0.2147 -1.1521 5SOL HW1 14 0.813 1.718 0.320 -1.7845 -0.1529 -1.0978 5SOL HW2 15 0.787 1.558 0.341 -0.2814 -0.3594 -0.6576 6SOL OW 16 1.102 0.741 0.024 0.5213 0.3649 0.4104 6SOL HW1 17 1.073 0.647 0.046 0.0878 -0.5844 -3.5344 6SOL HW2 18 1.022 0.796 0.000 1.0636 0.5956 -0.9498 7SOL OW 19 1.072 0.478 0.104 0.2630 0.1620 -0.2631 7SOL HW1 20 1.142 0.407 0.109 1.0352 0.8650 -0.8624 7SOL HW2 21 1.018 0.476 0.188 -0.2830 -1.6684 -0.6124 8SOL OW 22 0.027 0.799 1.687 -0.3634 -0.0182 0.0966 8SOL HW1 23 0.041 0.755 1.598 -1.7806 0.1194 -0.2188 8SOL HW2 24 0.035 0.730 1.760 1.3181 -0.0399 -0.0550 9SOL OW 25 1.008 0.035 1.031 -0.4882 0.1766 -0.3521 9SOL HW1 26 1.064 0.052 0.951 -0.8728 -0.9184 -0.8713 9SOL HW2 27 1.009 0.116 1.090 0.8201 0.5328 -0.8249 10SOL OW 28 1.314 0.382 1.519 -0.2783 0.0096 0.0015 10SOL HW1 29 1.311 0.287 1.551 0.5553 -0.0344 -0.0112 10SOL HW2 30 1.403 0.400 1.477 -0.8362 0.4894 -1.0040 11SOL OW 31 1.383 1.576 1.736 -0.8038 0.0159 -0.1172 11SOL HW1 32 1.414 1.670 1.749 -0.3705 -0.0656 -0.5216 11SOL HW2 33 1.321 1.572 1.657 0.8117 -0.3643 -1.4150 12SOL OW 34 0.073 1.627 0.671 0.0543 -0.1315 -0.4281 12SOL HW1 35 0.028 1.653 0.757 1.4126 -1.5867 0.7741 12SOL HW2 36 0.006 1.632 0.596 -1.0868 1.4526 0.6298 13SOL OW 37 1.176 0.231 0.371 0.2448 -0.1135 0.7948 13SOL HW1 38 1.079 0.253 0.366 0.5430 0.9562 -1.6465 13SOL HW2 39 1.228 0.298 0.317 1.9868 -2.5312 -0.7308 14SOL OW 40 1.443 1.158 1.341 0.4473 0.3714 -0.1622 14SOL HW1 41 1.479 1.166 1.434 1.1684 1.5463 -0.5263 14SOL HW2 42 1.358 1.105 1.343 0.0330 1.0456 1.2764 15SOL OW 43 1.780 1.286 0.731 0.4332 0.5513 0.1411 15SOL HW1 44 1.724 1.326 0.803 -0.2720 0.8149 -0.5414 15SOL HW2 45 1.780 1.347 0.651 0.7589 0.0040 -0.2849 16SOL OW 46 0.426 0.615 1.374 0.1316 -0.2551 0.3470 16SOL HW1 47 0.386 0.706 1.370 0.3252 -0.2052 -3.0185 16SOL HW2 48 0.501 0.608 1.308 1.4060 -2.3339 1.8534 17SOL OW 49 1.750 1.286 1.749 0.0439 0.0847 0.3322 17SOL HW1 50 1.679 1.231 1.704 -0.1425 0.0160 0.7099 17SOL HW2 51 1.759 1.257 1.844 0.7488 -0.0754 0.2242 18SOL OW 52 0.913 0.467 0.328 -0.5034 0.0736 0.2947 18SOL HW1 53 0.905 0.534 0.402 0.4078 3.0596 -2.0848 18SOL HW2 54 0.910 0.374 0.366 0.2153 1.4083 4.0453 19SOL OW 55 0.647 1.337 1.698 0.4214 -0.3787 0.2516 19SOL HW1 56 0.695 1.420 1.670 0.0204 0.9374 3.1419 19SOL HW2 57 0.555 1.337 1.659 0.8456 -0.1084 -0.7708 20SOL OW 58 1.586 0.328 0.279 0.6486 0.2464 0.2265 20SOL HW1 59 1.650 0.256 0.304 0.0254 0.1885 1.7349 20SOL HW2 60 1.625 0.417 0.305 0.1421 0.2092 1.1706 21SOL OW 61 0.258 1.845 1.794 -0.1081 0.0878 0.3475 21SOL HW1 62 0.283 1.925 1.739 -2.6215 0.8161 0.1502 21SOL HW2 63 0.235 1.769 1.733 -0.7701 0.2099 0.4397 22SOL OW 64 0.259 0.043 0.192 0.0823 0.3716 0.3149 22SOL HW1 65 0.218 -0.034 0.240 -0.4661 -0.5126 -1.4940 22SOL HW2 66 0.247 0.032 0.093 -1.5008 3.5712 0.0020 23SOL OW 67 0.670 1.558 1.544 0.1143 -0.4368 -0.1937 23SOL HW1 68 0.576 1.543 1.516 -0.1535 1.0283 -0.1534 23SOL HW2 69 0.732 1.535 1.468 -0.2444 -1.5631 -0.1605 24SOL OW 70 0.267 1.458 1.060 0.3651 0.6665 -0.0878 24SOL HW1 71 0.272 1.396 0.981 1.1157 0.1190 0.3790 24SOL HW2 72 0.281 1.406 1.144 -0.1955 1.2886 0.3942 25SOL OW 73 1.572 1.808 1.853 -0.3315 -0.3961 -0.3399 25SOL HW1 74 1.668 1.794 1.831 -0.0367 -0.5648 1.0200 25SOL HW2 75 1.546 1.901 1.829 -0.3860 -0.9238 -2.5784 26SOL OW 76 1.770 1.671 0.878 -0.4556 -0.0633 -0.6111 26SOL HW1 77 1.718 1.751 0.847 -0.9362 -0.8457 -1.8822 26SOL HW2 78 1.708 1.609 0.927 -0.0267 0.4361 0.6106 27SOL OW 79 1.263 1.643 0.391 0.6434 0.4210 0.1454 27SOL HW1 80 1.362 1.658 0.386 0.3696 3.7127 1.9647 27SOL HW2 81 1.217 1.696 0.320 0.0943 1.0753 0.9595 28SOL OW 82 0.477 0.257 1.861 0.7630 0.2773 0.4476 28SOL HW1 83 0.567 0.253 1.904 0.6233 0.6216 0.7774 28SOL HW2 84 0.421 0.326 1.906 -0.2768 -1.1130 1.4050 29SOL OW 85 1.058 0.662 1.255 -0.3642 -0.0822 0.0367 29SOL HW1 86 1.117 0.613 1.190 -1.4094 -1.2068 -0.0955 29SOL HW2 87 1.085 0.637 1.348 -0.3772 -0.2837 -0.0128 30SOL OW 88 1.197 0.008 0.573 -0.2962 -0.1531 0.2804 30SOL HW1 89 1.197 -0.081 0.528 -0.1537 -0.5103 0.9702 30SOL HW2 90 1.187 0.080 0.505 0.0108 -0.6750 -0.3275 31SOL OW 91 1.233 1.293 0.847 0.5181 0.1228 -0.2579 31SOL HW1 92 1.279 1.359 0.905 0.2860 -0.4132 0.5576 31SOL HW2 93 1.136 1.316 0.841 0.4132 -0.1943 0.1251 32SOL OW 94 1.515 1.767 1.070 0.2254 -0.7937 -0.1137 32SOL HW1 95 1.552 1.829 1.001 -2.5306 1.1652 -0.0292 32SOL HW2 96 1.576 1.765 1.149 1.3261 0.3569 -0.9004 33SOL OW 97 1.624 0.163 0.611 -0.0253 -0.2635 0.4387 33SOL HW1 98 1.529 0.165 0.582 -0.1223 0.6836 0.7880 33SOL HW2 99 1.683 0.155 0.531 -0.4154 -1.9917 0.2841 34SOL OW 100 0.033 1.270 1.468 0.0396 0.9547 0.4838 34SOL HW1 101 -0.011 1.205 1.406 1.5922 0.0103 0.3306 34SOL HW2 102 0.083 1.220 1.539 -1.8728 1.9996 2.7083 35SOL OW 103 0.667 0.495 0.235 0.4502 0.0533 0.1587 35SOL HW1 104 0.653 0.582 0.188 -0.0561 -0.8103 -1.3522 35SOL HW2 105 0.761 0.490 0.268 0.4691 1.1897 0.3065 36SOL OW 106 1.061 1.435 0.426 -0.3316 -0.4184 0.0910 36SOL HW1 107 0.995 1.441 0.501 -1.7469 -1.5089 -0.9947 36SOL HW2 108 1.133 1.502 0.439 -1.0355 0.0394 1.9342 37SOL OW 109 1.531 1.138 1.622 -0.3234 -0.3585 -0.5858 37SOL HW1 110 1.459 1.140 1.691 1.0973 1.1689 0.9606 37SOL HW2 111 1.602 1.072 1.650 0.4190 0.5107 -0.3727 38SOL OW 112 0.774 1.449 1.061 0.1800 -0.3743 0.2559 38SOL HW1 113 0.710 1.526 1.058 -2.1957 -2.0981 1.9362 38SOL HW2 114 0.796 1.428 1.157 -1.5815 -3.4067 0.1482 39SOL OW 115 0.605 0.232 1.328 -0.1821 0.2964 -0.8976 39SOL HW1 116 0.522 0.286 1.318 -0.7576 -0.6665 -1.4603 39SOL HW2 117 0.625 0.185 1.242 0.9160 0.4618 -0.7510 40SOL OW 118 1.743 0.840 0.678 -0.6340 0.3301 0.0298 40SOL HW1 119 1.714 0.769 0.742 1.5612 -0.3991 0.2641 40SOL HW2 120 1.764 0.924 0.729 1.2259 -0.2846 0.3390 41SOL OW 121 0.627 0.774 0.181 0.0946 0.2249 -0.3254 41SOL HW1 122 0.624 0.764 0.081 1.7275 1.7283 -0.5696 41SOL HW2 123 0.552 0.833 0.210 -0.6396 -0.5477 -0.5817 42SOL OW 124 1.844 1.765 1.790 0.1993 0.1625 -0.6516 42SOL HW1 125 1.839 1.666 1.805 -0.3021 0.4118 1.1374 42SOL HW2 126 1.933 1.799 1.822 0.1393 0.3659 -0.6972 43SOL OW 127 1.115 1.439 0.169 0.2161 -0.6328 -0.0176 43SOL HW1 128 1.045 1.388 0.119 -0.0872 -1.2844 1.0234 43SOL HW2 129 1.093 1.436 0.267 2.9516 -2.9570 0.6614 44SOL OW 130 1.158 1.038 0.144 0.1357 -0.9425 0.4838 44SOL HW1 131 1.080 0.992 0.101 -0.4771 0.3718 0.1687 44SOL HW2 132 1.134 1.064 0.237 0.6144 -1.5519 0.7921 45SOL OW 133 1.381 1.001 0.440 -0.0636 0.3754 -0.0161 45SOL HW1 134 1.361 1.069 0.511 -2.1589 -0.3901 0.1935 45SOL HW2 135 1.334 1.026 0.355 -0.4282 -0.5146 -0.0908 46SOL OW 136 0.424 1.641 0.906 -0.6387 0.2346 0.1916 46SOL HW1 137 0.372 1.653 0.822 -1.4045 0.9333 0.7528 46SOL HW2 138 0.374 1.582 0.970 -1.1712 1.5831 1.0631 47SOL OW 139 1.813 0.883 0.993 -0.3655 -0.6566 -0.0263 47SOL HW1 140 1.748 0.936 1.047 1.5976 1.3803 0.5128 47SOL HW2 141 1.852 0.942 0.921 -0.2052 -2.2455 -1.2877 48SOL OW 142 0.902 0.213 0.422 0.2254 -0.1343 0.0704 48SOL HW1 143 0.891 0.134 0.362 2.5194 -0.9805 0.6979 48SOL HW2 144 0.844 0.202 0.503 0.9610 -1.4743 0.4342 49SOL OW 145 1.678 0.570 0.341 -0.4203 0.4705 -0.1162 49SOL HW1 146 1.609 0.633 0.376 0.3390 1.2923 -0.0693 49SOL HW2 147 1.752 0.562 0.408 -0.5191 -0.5141 -0.1026 50SOL OW 148 1.384 1.418 0.109 -0.3980 0.2989 0.6361 50SOL HW1 149 1.294 1.422 0.153 -0.4965 -0.7778 0.5664 50SOL HW2 150 1.379 1.462 0.019 -1.6309 -2.0963 -0.5759 51SOL OW 151 1.120 1.026 1.687 0.6512 -0.5992 0.3998 51SOL HW1 152 1.145 0.940 1.643 1.1470 -1.1768 1.7543 51SOL HW2 153 1.181 1.044 1.764 -0.2323 0.3309 0.9172 52SOL OW 154 0.783 0.601 1.464 0.3642 -0.1297 -0.1883 52SOL HW1 155 0.806 0.505 1.449 -0.6400 -0.5078 0.5540 52SOL HW2 156 0.727 0.634 1.387 -0.4667 -0.5546 0.2290 53SOL OW 157 0.400 0.054 1.115 -0.0550 0.3746 0.2040 53SOL HW1 158 0.382 -0.035 1.157 -0.6339 0.2819 -0.2249 53SOL HW2 159 0.335 0.069 1.041 1.4851 0.1402 -1.2681 54SOL OW 160 1.634 1.451 0.208 -0.0498 -0.6960 0.7469 54SOL HW1 161 1.659 1.365 0.254 -3.0255 -2.0366 0.1034 54SOL HW2 162 1.539 1.446 0.177 -1.1860 3.7644 2.7321 55SOL OW 163 1.569 1.372 1.206 -0.3592 0.0128 0.3493 55SOL HW1 164 1.521 1.291 1.240 -0.0455 -0.3507 -0.0693 55SOL HW2 165 1.604 1.424 1.284 1.6657 -1.6031 0.6132 56SOL OW 166 1.858 0.810 0.210 -0.3048 0.3677 -0.3493 56SOL HW1 167 1.914 0.731 0.184 -0.5996 0.2645 -0.6839 56SOL HW2 168 1.769 0.804 0.164 -0.6799 0.4034 0.3638 57SOL OW 169 0.277 0.411 1.606 -0.1100 0.2511 0.1456 57SOL HW1 170 0.318 0.322 1.589 -1.7656 -0.9625 1.9412 57SOL HW2 171 0.271 0.463 1.521 3.1999 -0.2417 -0.5205 58SOL OW 172 0.643 1.512 0.816 -0.2731 -0.2568 -0.3346 58SOL HW1 173 0.573 1.564 0.865 -1.9553 -1.5659 -1.2439 58SOL HW2 174 0.696 1.458 0.881 -1.1396 -0.4236 0.2577 59SOL OW 175 0.706 0.564 1.743 0.6187 0.1490 -0.1678 59SOL HW1 176 0.737 0.578 1.649 -0.5100 -1.3531 -0.8119 59SOL HW2 177 0.764 0.496 1.788 -0.9881 -1.9520 -1.0664 60SOL OW 178 0.429 0.336 0.847 -0.3644 -0.2546 0.5645 60SOL HW1 179 0.421 0.336 0.748 2.4417 -1.9302 0.2503 60SOL HW2 180 0.427 0.242 0.881 -1.9734 0.3128 2.2235 61SOL OW 181 1.750 1.148 0.102 0.6807 0.4829 0.5453 61SOL HW1 182 1.698 1.076 0.056 1.1301 0.1983 0.4755 61SOL HW2 183 1.707 1.171 0.189 0.1779 0.5784 0.2702 62SOL OW 184 0.071 0.292 0.247 -0.2327 -0.4191 -0.3957 62SOL HW1 185 0.143 0.333 0.304 -0.0188 -1.5954 0.2205 62SOL HW2 186 0.112 0.249 0.166 -0.5321 1.2042 -1.4416 63SOL OW 187 1.663 1.524 1.652 0.2151 0.0813 0.3283 63SOL HW1 188 1.571 1.544 1.688 -0.5427 -1.2285 -0.7733 63SOL HW2 189 1.703 1.449 1.704 1.1223 1.2956 1.4560 64SOL OW 190 0.781 1.088 1.347 0.3949 -0.2962 0.3799 64SOL HW1 191 0.791 1.035 1.263 0.3072 -1.6305 1.1835 64SOL HW2 192 0.792 1.028 1.426 1.1638 1.0547 1.3476 65SOL OW 193 0.932 1.545 1.670 0.5340 -0.2432 0.0865 65SOL HW1 194 0.856 1.578 1.613 0.1812 1.9338 1.6762 65SOL HW2 195 1.016 1.546 1.617 0.0903 1.0137 -0.6494 66SOL OW 196 1.341 1.167 1.832 0.1552 0.3877 0.2452 66SOL HW1 197 1.296 1.106 1.897 -0.4605 -0.9004 -1.3213 66SOL HW2 198 1.346 1.259 1.870 -1.3247 -0.0505 1.5855 67SOL OW 199 0.140 1.011 1.203 0.0414 0.2951 0.2794 67SOL HW1 200 0.089 1.087 1.163 0.1601 0.4263 0.3756 67SOL HW2 201 0.118 0.926 1.153 0.2119 0.4607 -0.0843 68SOL OW 202 0.466 1.650 0.373 0.2333 0.5233 -0.3663 68SOL HW1 203 0.536 1.592 0.415 -0.4540 -0.2663 -0.2802 68SOL HW2 204 0.488 1.665 0.276 -0.0445 -0.6413 -0.6228 69SOL OW 205 0.233 0.056 0.559 -0.4828 -0.1009 -0.2917 69SOL HW1 206 0.292 -0.013 0.603 0.2265 2.1591 2.5855 69SOL HW2 207 0.290 0.116 0.502 -0.4990 0.3144 0.1326 70SOL OW 208 1.086 1.668 0.913 -0.3656 -0.0249 -0.3741 70SOL HW1 209 1.031 1.696 0.834 0.6765 0.1002 -1.0829 70SOL HW2 210 1.092 1.743 0.978 1.3105 1.0209 -1.6449 71SOL OW 211 0.623 1.668 1.121 -0.1051 0.7001 -0.3295 71SOL HW1 212 0.536 1.689 1.166 0.5307 1.8499 0.4187 71SOL HW2 213 0.629 1.719 1.035 -0.8062 -0.5683 -1.1559 72SOL OW 214 1.017 0.999 1.139 0.3423 0.1865 0.5921 72SOL HW1 215 0.979 0.910 1.116 0.7460 0.0880 0.2898 72SOL HW2 216 0.950 1.071 1.118 0.8010 0.1267 -1.2222 73SOL OW 217 0.019 1.050 0.779 -0.3999 -0.1080 0.4567 73SOL HW1 218 -0.038 1.132 0.775 -1.7734 -1.0427 0.0736 73SOL HW2 219 0.068 1.040 0.692 0.0131 0.4623 0.6188 74SOL OW 220 1.656 1.077 1.090 0.3200 0.2202 0.4423 74SOL HW1 221 1.611 1.100 1.004 1.8240 2.5327 0.1879 74SOL HW2 222 1.594 1.094 1.167 -0.1842 0.5722 -0.0404 75SOL OW 223 0.962 1.750 0.681 0.7646 0.5135 -0.2850 75SOL HW1 224 1.025 1.794 0.618 1.0157 0.5147 -0.0355 75SOL HW2 225 0.875 1.734 0.635 1.1194 0.0177 -0.7990 76SOL OW 226 1.520 1.687 0.311 -0.2280 -0.1067 -0.1796 76SOL HW1 227 1.555 1.609 0.260 1.0595 -0.0230 0.5302 76SOL HW2 228 1.521 1.768 0.252 -1.7750 -0.6399 -0.9861 77SOL OW 229 0.615 1.430 0.513 -0.4449 -0.2947 0.1726 77SOL HW1 230 0.673 1.401 0.437 0.9215 1.9697 0.2277 77SOL HW2 231 0.655 1.399 0.599 -0.2392 -0.1948 0.1143 78SOL OW 232 1.365 0.741 0.247 -0.2694 -0.5448 0.2367 78SOL HW1 233 1.420 0.741 0.330 0.0778 1.0386 0.0191 78SOL HW2 234 1.356 0.834 0.212 -0.4998 -1.1666 -1.4507 79SOL OW 235 0.350 0.337 1.303 -0.3404 0.0274 -0.3103 79SOL HW1 236 0.370 0.429 1.336 -1.8226 -0.2054 1.4237 79SOL HW2 237 0.281 0.341 1.231 -1.6998 0.2222 0.9561 80SOL OW 238 1.391 0.647 1.801 -0.3101 0.3071 -0.1586 80SOL HW1 239 1.292 0.642 1.817 -0.4507 0.1050 -1.0320 80SOL HW2 240 1.409 0.702 1.719 0.2414 -0.3466 -0.4869 81SOL OW 241 1.743 1.514 1.387 0.4844 -0.0851 0.0480 81SOL HW1 242 1.817 1.446 1.386 0.8915 0.3597 -0.7981 81SOL HW2 243 1.717 1.533 1.482 0.2238 -1.5589 0.2982 82SOL OW 244 0.575 1.223 1.118 0.5006 0.5060 0.2867 82SOL HW1 245 0.597 1.309 1.073 0.0122 0.5504 0.1173 82SOL HW2 246 0.479 1.224 1.146 0.2767 -0.2700 -0.3921 83SOL OW 247 1.189 1.860 0.228 -0.0183 0.3245 -0.1817 83SOL HW1 248 1.207 1.894 0.136 -1.5509 -0.3179 -0.7583 83SOL HW2 249 1.184 1.936 0.292 2.1377 0.6960 -0.4090 84SOL OW 250 1.143 1.850 1.326 0.0749 -0.8729 0.3613 84SOL HW1 251 1.112 1.928 1.272 -0.8542 -1.2608 0.3012 84SOL HW2 252 1.113 1.765 1.281 -2.7106 -1.1972 2.5239 85SOL OW 253 1.716 1.738 1.246 0.2318 -0.1563 -0.0740 85SOL HW1 254 1.809 1.738 1.208 0.4867 0.6691 0.5211 85SOL HW2 255 1.702 1.655 1.300 0.1442 -0.9434 -1.2542 86SOL OW 256 0.830 0.017 0.244 0.2625 -0.0682 0.1529 86SOL HW1 257 0.781 0.093 0.201 -0.2217 0.1719 1.0970 86SOL HW2 258 0.890 -0.025 0.178 0.0772 0.7524 -0.5591 87SOL OW 259 0.508 0.838 1.094 -0.0005 0.3162 -0.6848 87SOL HW1 260 0.539 0.854 1.000 1.0387 0.6052 -0.3118 87SOL HW2 261 0.494 0.926 1.140 0.9308 0.1994 -0.1351 88SOL OW 262 1.856 1.342 0.412 -0.6177 -0.3341 -0.1342 88SOL HW1 263 1.925 1.366 0.344 0.0450 0.3712 0.7619 88SOL HW2 264 1.792 1.276 0.372 -0.4158 0.2657 -1.5175 89SOL OW 265 0.830 1.173 0.161 0.3990 0.3180 0.1544 89SOL HW1 266 0.894 1.225 0.104 -0.2780 0.8444 -0.1380 89SOL HW2 267 0.770 1.119 0.102 -0.7815 1.4201 0.3121 90SOL OW 268 1.251 1.051 0.984 -0.1276 -0.0054 0.0923 90SOL HW1 269 1.275 1.143 0.952 2.3281 0.0118 1.7958 90SOL HW2 270 1.162 1.055 1.031 0.4633 1.7502 1.1524 91SOL OW 271 1.514 0.244 0.033 0.0786 0.4383 -0.0465 91SOL HW1 272 1.557 0.260 0.121 2.5521 -1.2160 -0.8588 91SOL HW2 273 1.545 0.313 -0.033 1.0498 -0.3999 -0.4829 92SOL OW 274 1.624 1.202 0.342 -0.6098 0.1401 -0.8450 92SOL HW1 275 1.663 1.130 0.399 -0.0978 1.1438 0.1039 92SOL HW2 276 1.525 1.206 0.357 -0.4211 0.7056 0.3620 93SOL OW 277 1.676 0.767 1.399 0.0017 -0.1599 -0.1507 93SOL HW1 278 1.773 0.770 1.422 0.2850 2.7201 -1.2998 93SOL HW2 279 1.664 0.731 1.307 -0.3322 -3.0274 0.9308 94SOL OW 280 0.617 0.789 0.837 -0.4855 -0.0069 0.3155 94SOL HW1 281 0.625 0.886 0.813 0.6995 -0.0534 0.4552 94SOL HW2 282 0.530 0.753 0.803 0.1710 0.4679 -1.9825 95SOL OW 283 0.380 0.507 0.576 0.5100 -0.1612 0.5108 95SOL HW1 284 0.429 0.424 0.549 0.9445 -0.3722 1.8741 95SOL HW2 285 0.316 0.533 0.503 -1.5018 -3.1459 1.0321 96SOL OW 286 0.490 1.284 0.096 0.1505 0.0857 0.6892 96SOL HW1 287 0.456 1.347 0.026 -0.1917 -0.7293 0.1092 96SOL HW2 288 0.456 1.312 0.186 -1.1644 -0.0709 0.2631 97SOL OW 289 1.299 0.361 1.193 -0.2351 0.2696 -0.0197 97SOL HW1 290 1.303 0.430 1.122 -1.0781 0.3422 -0.0018 97SOL HW2 291 1.362 0.386 1.267 -0.4508 0.9556 -0.0625 98SOL OW 292 0.603 1.745 0.123 -0.4153 -0.1341 -0.1471 98SOL HW1 293 0.564 1.766 0.034 0.5042 0.2959 -0.4600 98SOL HW2 294 0.646 1.827 0.161 0.2343 -0.6031 0.1537 99SOL OW 295 0.762 1.375 1.337 0.3567 -0.5463 0.2744 99SOL HW1 296 0.667 1.406 1.333 0.6375 0.8295 2.4887 99SOL HW2 297 0.765 1.275 1.343 -0.8946 -0.6351 -0.3588 100SOL OW 298 1.853 0.614 0.553 0.3006 0.1302 -0.1256 100SOL HW1 299 1.812 0.694 0.597 1.2632 1.1842 -1.0457 100SOL HW2 300 1.909 0.564 0.619 0.0445 0.4775 0.3575 101SOL OW 301 1.620 1.436 0.928 -0.0548 -0.0149 -0.0421 101SOL HW1 302 1.539 1.485 0.895 0.6191 0.7108 -0.6594 101SOL HW2 303 1.602 1.403 1.021 -0.6043 1.2696 0.3376 102SOL OW 304 0.776 1.095 0.478 0.5361 0.1461 0.6888 102SOL HW1 305 0.803 1.016 0.423 1.5717 1.5102 -0.8669 102SOL HW2 306 0.750 1.170 0.417 -3.9533 -0.0353 2.0872 103SOL OW 307 1.667 0.244 1.163 0.7168 -0.1435 -0.5594 103SOL HW1 308 1.626 0.293 1.240 0.6425 -0.4690 -0.3904 103SOL HW2 309 1.673 0.305 1.084 1.0210 0.2717 -0.2242 104SOL OW 310 0.038 1.507 0.031 0.2891 -0.0677 0.2504 104SOL HW1 311 0.090 1.504 0.116 -0.1939 0.1801 0.5573 104SOL HW2 312 -0.056 1.475 0.048 0.4042 -0.7681 -0.3498 105SOL OW 313 1.186 0.831 1.523 -0.1470 -0.3245 -0.1257 105SOL HW1 314 1.112 0.763 1.532 -0.3768 -0.2516 -1.3007 105SOL HW2 315 1.274 0.787 1.541 -0.3808 -0.6623 0.2237 106SOL OW 316 0.152 1.021 0.041 0.1502 0.3034 0.2084 106SOL HW1 317 0.075 1.079 0.063 1.7187 2.3478 0.5717 106SOL HW2 318 0.133 0.927 0.072 -1.5804 1.0414 1.5358 107SOL OW 319 1.156 0.131 0.832 -0.1946 -0.0289 0.0670 107SOL HW1 320 1.243 0.170 0.861 0.0018 1.9738 -2.7659 107SOL HW2 321 1.168 0.083 0.745 -1.7727 -0.3856 0.0129 108SOL OW 322 0.375 0.714 0.767 -0.2527 -0.4530 0.7208 108SOL HW1 323 0.351 0.803 0.727 -2.2847 -1.3634 -0.1981 108SOL HW2 324 0.411 0.654 0.696 -1.5201 -1.2589 0.7369 109SOL OW 325 1.189 1.609 1.523 0.5122 -0.2004 -0.1076 109SOL HW1 326 1.198 1.522 1.475 3.5170 0.1920 -0.4454 109SOL HW2 327 1.172 1.682 1.457 -0.0301 -0.2712 -0.0466 110SOL OW 328 1.501 1.102 0.864 0.0518 -0.1995 -0.0037 110SOL HW1 329 1.495 1.109 0.764 -1.0169 0.5884 0.0990 110SOL HW2 330 1.422 1.050 0.898 0.1528 -0.0481 0.4714 111SOL OW 331 0.873 0.765 1.106 0.1006 0.1432 -0.0565 111SOL HW1 332 0.790 0.710 1.115 0.2821 -0.6341 -2.4078 111SOL HW2 333 0.944 0.729 1.167 -1.1266 0.6161 1.7315 112SOL OW 334 0.730 0.120 0.622 -0.1377 0.1415 -0.2620 112SOL HW1 335 0.644 0.171 0.622 -0.3874 -0.1642 2.1191 112SOL HW2 336 0.711 0.022 0.626 0.3084 0.0669 0.1716 113SOL OW 337 1.851 0.366 1.490 -0.7458 0.4755 -0.5860 113SOL HW1 338 1.888 0.344 1.581 0.0316 0.5315 -0.8832 113SOL HW2 339 1.843 0.283 1.436 0.6057 0.6663 -1.1227 114SOL OW 340 1.273 0.339 0.632 0.2132 -0.1997 -0.0950 114SOL HW1 341 1.236 0.320 0.541 1.8732 -0.6219 -0.7238 114SOL HW2 342 1.201 0.374 0.691 -1.2927 -1.5329 -1.0744 115SOL OW 343 0.772 1.793 0.920 0.2548 -0.0965 -0.9373 115SOL HW1 344 0.860 1.798 0.967 0.0367 0.3062 -0.5647 115SOL HW2 345 0.787 1.793 0.821 0.6660 0.0855 -0.8768 116SOL OW 346 1.550 0.457 1.708 0.2666 -0.1815 -0.2010 116SOL HW1 347 1.491 0.522 1.757 0.6463 0.1029 -0.1146 116SOL HW2 348 1.537 0.468 1.610 -2.2615 -2.3613 -0.2096 117SOL OW 349 1.054 0.257 1.218 0.0447 -0.4679 -0.6334 117SOL HW1 350 1.003 0.301 1.291 -0.0558 -0.0653 -0.9468 117SOL HW2 351 1.150 0.284 1.224 -0.1349 0.3382 -1.2304 118SOL OW 352 1.090 0.809 0.306 -0.2248 0.3012 0.1919 118SOL HW1 353 1.165 0.749 0.335 1.6959 2.2056 -0.5512 118SOL HW2 354 1.100 0.829 0.208 -0.8052 1.7700 0.4102 119SOL OW 355 0.137 0.459 0.723 0.1150 -0.0589 0.4388 119SOL HW1 356 0.129 0.361 0.741 0.5897 -0.3877 -0.9775 119SOL HW2 357 0.229 0.491 0.746 0.8178 -0.5415 -1.5057 120SOL OW 358 0.257 1.678 1.508 -0.2621 0.6191 0.5173 120SOL HW1 359 0.193 1.753 1.493 -0.4955 0.0639 -1.6778 120SOL HW2 360 0.216 1.610 1.569 -1.9029 0.1884 -0.9879 121SOL OW 361 1.613 0.044 1.434 -0.4279 0.4805 0.2358 121SOL HW1 362 1.647 -0.026 1.372 0.0848 0.1401 0.8875 121SOL HW2 363 1.689 0.080 1.488 -1.0377 -0.0375 1.4745 122SOL OW 364 0.947 0.847 0.842 -0.4383 -0.7069 0.1312 122SOL HW1 365 0.928 0.751 0.861 -0.9691 -0.6117 0.1048 122SOL HW2 366 0.919 0.902 0.921 0.3534 -0.6215 0.3621 123SOL OW 367 0.644 0.405 1.022 0.0237 0.1860 1.0333 123SOL HW1 368 0.581 0.392 0.945 1.4533 0.0209 -0.1581 123SOL HW2 369 0.664 0.317 1.064 0.6378 0.0279 0.4256 124SOL OW 370 0.218 1.294 0.859 -0.3383 -0.0405 -0.3371 124SOL HW1 371 0.203 1.200 0.890 -1.0553 0.0911 -0.2780 124SOL HW2 372 0.136 1.328 0.813 -0.3125 0.7744 0.1959 125SOL OW 373 0.717 1.375 0.269 0.2064 0.3575 -0.5347 125SOL HW1 374 0.654 1.376 0.191 0.6417 -0.0189 -0.8947 125SOL HW2 375 0.787 1.306 0.255 0.8980 0.9899 -0.2843 126SOL OW 376 1.348 0.142 1.024 -0.1936 -0.0235 0.3784 126SOL HW1 377 1.379 0.057 1.066 -1.1664 -0.8066 -0.4341 126SOL HW2 378 1.358 0.217 1.089 1.1810 -0.6547 0.9279 127SOL OW 379 1.144 0.042 1.707 0.4164 0.2097 0.0552 127SOL HW1 380 1.235 0.050 1.665 -0.0863 0.9142 -0.9580 127SOL HW2 381 1.107 -0.048 1.689 0.7315 0.0736 0.0817 128SOL OW 382 0.404 1.511 1.822 -0.3450 -0.2025 -0.1926 128SOL HW1 383 0.347 1.563 1.758 0.2054 -1.3350 -1.6742 128SOL HW2 384 0.498 1.544 1.818 -0.5962 0.8117 1.3052 129SOL OW 385 0.712 0.238 0.127 0.3288 -0.0390 0.0074 129SOL HW1 386 0.762 0.291 0.058 -1.0438 0.1990 -0.8539 129SOL HW2 387 0.663 0.301 0.188 -1.3218 -0.2595 -1.0312 130SOL OW 388 0.330 1.687 1.248 -0.0707 -0.1493 -0.2872 130SOL HW1 389 0.249 1.702 1.191 -0.5294 -0.8884 0.1597 130SOL HW2 390 0.303 1.680 1.344 0.9588 4.0422 0.5329 131SOL OW 391 0.481 1.088 1.381 -0.0999 -0.2145 0.2037 131SOL HW1 392 0.478 1.153 1.456 -0.5546 -0.4828 0.4209 131SOL HW2 393 0.576 1.058 1.366 -0.0392 -0.3258 0.8106 132SOL OW 394 0.369 0.997 0.698 -0.3506 -0.5121 0.3112 132SOL HW1 395 0.422 0.982 0.614 -0.8788 0.7810 -0.2710 132SOL HW2 396 0.426 1.043 0.765 -0.1775 -0.8174 0.3786 133SOL OW 397 0.087 1.736 0.386 0.1031 -0.0553 0.2659 133SOL HW1 398 0.135 1.782 0.460 -0.0169 0.0671 0.2669 133SOL HW2 399 0.014 1.680 0.423 1.7504 -2.1797 0.4949 134SOL OW 400 0.700 1.079 1.791 0.4977 0.0218 0.5407 134SOL HW1 401 0.620 1.021 1.805 0.3421 0.0171 -0.3132 134SOL HW2 402 0.672 1.167 1.753 0.9582 -0.2689 -0.5027 135SOL OW 403 1.771 0.102 0.355 0.0838 -0.4314 -0.1270 135SOL HW1 404 1.831 0.174 0.320 -0.8553 0.9414 0.9302 135SOL HW2 405 1.805 0.013 0.327 0.5782 0.4701 -2.5951 136SOL OW 406 0.263 1.121 0.434 -0.0595 0.1539 -0.0549 136SOL HW1 407 0.317 1.093 0.513 -0.3004 2.7202 1.1239 136SOL HW2 408 0.166 1.118 0.457 -0.0881 2.0358 0.2084 137SOL OW 409 0.475 0.890 1.638 0.5275 -0.0033 0.0525 137SOL HW1 410 0.417 0.936 1.570 0.4876 0.4090 0.3562 137SOL HW2 411 0.433 0.804 1.666 0.2378 0.1202 0.0013 138SOL OW 412 1.332 0.772 0.828 -0.6723 -0.5649 0.7885 138SOL HW1 413 1.314 0.869 0.843 -1.6137 -0.8133 1.3837 138SOL HW2 414 1.287 0.742 0.744 -0.4234 -0.5047 0.6314 139SOL OW 415 0.099 0.597 0.030 0.4435 0.7886 -0.0894 139SOL HW1 416 0.041 0.519 0.009 1.0802 0.5323 -0.9621 139SOL HW2 417 0.185 0.589 -0.020 0.9245 1.5440 0.5923 140SOL OW 418 0.015 1.245 1.137 0.7076 0.0236 -0.4895 140SOL HW1 419 0.005 1.338 1.102 1.1506 -0.6530 -2.6065 140SOL HW2 420 -0.071 1.196 1.124 0.0842 0.4245 1.7335 141SOL OW 421 0.487 1.294 0.785 -0.7489 -0.1395 0.3864 141SOL HW1 422 0.519 1.388 0.773 -0.4647 -0.4023 -1.1182 141SOL HW2 423 0.392 1.296 0.818 -1.1606 0.6917 -0.7758 142SOL OW 424 1.335 1.308 0.382 0.3437 0.5412 -0.2606 142SOL HW1 425 1.256 1.293 0.441 0.2761 0.3610 -0.3976 142SOL HW2 426 1.313 1.376 0.313 0.6938 1.3975 0.4445 143SOL OW 427 0.067 0.197 0.717 0.1634 -0.3138 0.2866 143SOL HW1 428 -0.027 0.169 0.696 0.3309 -0.0487 -0.8712 143SOL HW2 429 0.130 0.150 0.655 0.6097 1.1007 -0.3642 144SOL OW 430 1.493 0.709 0.509 0.1822 0.1620 1.0757 144SOL HW1 431 1.497 0.807 0.526 -0.3737 0.3049 0.4016 144SOL HW2 432 1.423 0.667 0.567 -0.7140 0.4261 0.2112 145SOL OW 433 0.699 1.709 0.631 -0.3181 0.1621 -0.0462 145SOL HW1 434 0.633 1.652 0.680 -1.0267 1.5088 0.6045 145SOL HW2 435 0.700 1.684 0.534 -1.1050 -0.4869 0.1072 146SOL OW 436 0.284 0.820 0.317 0.5468 -0.1443 -0.3098 146SOL HW1 437 0.317 0.876 0.241 0.6902 1.5157 0.9241 146SOL HW2 438 0.196 0.855 0.349 1.6371 0.8048 1.8785 147SOL OW 439 0.817 1.684 1.324 -0.2452 -0.2795 -0.1806 147SOL HW1 440 0.739 1.682 1.262 -1.0103 -2.5140 0.7316 147SOL HW2 441 0.893 1.632 1.285 0.8590 1.8727 -1.0572 148SOL OW 442 1.053 0.412 0.807 -0.0145 -0.7175 -0.4958 148SOL HW1 443 0.959 0.442 0.827 -0.2485 -0.8038 -1.4165 148SOL HW2 444 1.061 0.314 0.826 -0.6061 -1.0872 -2.0005 149SOL OW 445 0.801 0.582 0.835 0.1456 -0.1973 0.0660 149SOL HW1 446 0.762 0.505 0.887 -0.4085 -1.3817 -1.9810 149SOL HW2 447 0.741 0.661 0.844 -0.8177 -0.8873 -0.0504 150SOL OW 448 0.284 1.263 1.228 -0.1778 -0.4975 0.3618 150SOL HW1 449 0.321 1.188 1.282 -0.6214 -0.5459 0.6046 150SOL HW2 450 0.200 1.233 1.183 -0.1776 -0.2495 0.1946 151SOL OW 451 0.994 1.212 1.533 -0.0860 0.2831 0.1279 151SOL HW1 452 0.908 1.178 1.496 1.2105 -2.1126 -0.9337 151SOL HW2 453 1.033 1.143 1.594 1.5037 0.9231 -0.1224 152SOL OW 454 1.616 0.671 0.851 0.0260 -0.0147 0.2899 152SOL HW1 455 1.594 0.576 0.828 -0.6802 0.3317 -0.5353 152SOL HW2 456 1.533 0.727 0.844 0.4775 0.7032 0.5529 153SOL OW 457 0.184 1.059 1.636 -0.3910 0.2468 -0.3446 153SOL HW1 458 0.152 0.979 1.584 -2.2152 -0.0327 1.0824 153SOL HW2 459 0.173 1.040 1.734 3.2242 0.6208 0.2507 154SOL OW 460 0.646 0.130 1.067 -0.2038 0.0974 0.0929 154SOL HW1 461 0.547 0.115 1.071 -0.2076 -0.2046 -0.7491 154SOL HW2 462 0.688 0.054 1.017 0.2751 0.9094 -0.7836 155SOL OW 463 1.205 1.024 1.330 -0.0924 0.2899 -0.4690 155SOL HW1 464 1.142 1.011 1.253 1.2229 -2.1997 -1.2371 155SOL HW2 465 1.182 0.959 1.403 0.4182 0.6862 0.0594 156SOL OW 466 0.211 0.571 0.372 -0.4331 0.0729 0.2795 156SOL HW1 467 0.117 0.573 0.406 -0.2065 1.6030 0.8921 156SOL HW2 468 0.242 0.664 0.353 0.1549 -0.5367 -2.2391 157SOL OW 469 0.995 1.024 0.635 -0.1508 0.5558 0.2492 157SOL HW1 470 1.004 0.942 0.691 -1.0784 -0.4320 -0.9696 157SOL HW2 471 0.900 1.035 0.607 0.2887 0.8936 -1.2454 158SOL OW 472 1.636 0.721 0.093 -0.5044 -0.7070 -0.0211 158SOL HW1 473 1.542 0.701 0.067 -0.2625 -1.1455 -0.6005 158SOL HW2 474 1.678 0.638 0.131 -0.0329 -0.8221 -0.7672 159SOL OW 475 0.929 1.436 0.688 0.1298 -0.1429 -0.4076 159SOL HW1 476 0.995 1.415 0.761 -0.3315 -2.1529 -0.5244 159SOL HW2 477 0.884 1.523 0.708 1.0512 0.0550 0.9350 160SOL OW 478 1.640 0.069 0.864 -0.3020 -0.3829 0.2520 160SOL HW1 479 1.619 0.101 0.772 -2.4577 -1.9423 0.1549 160SOL HW2 480 1.619 0.142 0.929 0.1575 0.3302 -0.3764 161SOL OW 481 0.667 0.626 1.179 0.4632 -0.0363 0.0051 161SOL HW1 482 0.627 0.712 1.147 -2.8617 -1.3062 0.3954 161SOL HW2 483 0.645 0.553 1.115 0.9538 -1.0990 1.0085 162SOL OW 484 0.842 0.813 0.393 0.5458 0.0120 0.2285 162SOL HW1 485 0.790 0.781 0.314 0.3085 1.0674 -0.0599 162SOL HW2 486 0.939 0.819 0.369 0.4770 0.3136 0.0222 163SOL OW 487 1.354 0.103 1.526 0.1440 0.0559 0.1036 163SOL HW1 488 1.283 0.079 1.459 -1.1738 1.2756 1.0155 163SOL HW2 489 1.444 0.083 1.487 -0.6975 -2.7783 -0.5790 164SOL OW 490 0.305 0.858 1.365 -0.2058 -0.3228 -0.1653 164SOL HW1 491 0.224 0.899 1.322 0.2512 0.4658 -0.2868 164SOL HW2 492 0.373 0.929 1.383 0.2873 -0.9115 0.3395 165SOL OW 493 1.706 0.414 0.943 0.6314 0.1261 -0.0948 165SOL HW1 494 1.750 0.497 0.911 -2.1898 1.8899 0.2433 165SOL HW2 495 1.636 0.386 0.877 -1.7207 0.8426 1.9584 166SOL OW 496 0.950 1.725 0.071 0.1113 0.0034 0.2951 166SOL HW1 497 1.000 1.661 0.129 1.9494 0.3989 -0.7735 166SOL HW2 498 0.913 1.677 -0.008 0.9280 0.1296 -0.1704 167SOL OW 499 1.242 0.569 0.983 -0.5517 -1.0610 -0.1123 167SOL HW1 500 1.274 0.646 0.928 0.3267 -2.6610 -1.9593 167SOL HW2 501 1.171 0.520 0.933 -0.1873 -2.1909 0.4391 168SOL OW 502 1.066 1.603 1.196 -0.2522 0.3144 -0.4764 168SOL HW1 503 1.076 1.593 1.097 1.1008 0.3250 -0.3512 168SOL HW2 504 1.095 1.518 1.241 0.8201 0.9173 -0.0023 169SOL OW 505 1.374 0.793 1.176 -0.3080 0.4649 -0.6634 169SOL HW1 506 1.291 0.763 1.129 -1.0230 -0.4763 1.1170 169SOL HW2 507 1.351 0.863 1.243 0.6267 1.4391 -1.3282 170SOL OW 508 0.536 0.317 0.481 -0.2361 -0.0243 -0.3841 170SOL HW1 509 0.564 0.385 0.414 0.2753 0.9050 0.7230 170SOL HW2 510 0.538 0.226 0.440 -0.1659 0.5408 -1.6737 171SOL OW 511 0.558 1.776 1.714 0.1683 0.1544 -0.2946 171SOL HW1 512 0.613 1.760 1.632 -1.6030 -0.7448 -1.3711 171SOL HW2 513 0.506 1.861 1.703 0.7476 0.6149 0.4052 172SOL OW 514 0.404 1.005 0.160 0.0968 0.3123 -0.0922 172SOL HW1 515 0.350 0.994 0.077 -0.7505 -1.2974 0.6355 172SOL HW2 516 0.438 1.099 0.165 1.5105 0.0723 -3.0326 173SOL OW 517 0.923 0.925 1.825 0.1649 0.4675 0.1384 173SOL HW1 518 0.989 0.972 1.767 -1.9975 1.6676 -1.4924 173SOL HW2 519 0.842 0.982 1.837 -1.7454 -1.9895 -0.2290 174SOL OW 520 1.190 1.361 1.417 0.0618 -0.0580 -0.0250 174SOL HW1 521 1.115 1.313 1.462 -0.2949 -0.4851 -1.0477 174SOL HW2 522 1.252 1.295 1.375 0.4780 0.3225 -0.0213 175SOL OW 523 1.661 0.935 1.763 -0.2119 -0.1198 -0.1450 175SOL HW1 524 1.635 0.863 1.827 0.5141 0.2648 0.5964 175SOL HW2 525 1.747 0.911 1.718 -1.1913 -0.8376 -1.7192 176SOL OW 526 1.085 1.151 0.415 -0.3547 -0.3826 -0.1304 176SOL HW1 527 1.068 1.249 0.424 -4.1982 -0.7248 -1.9859 176SOL 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1.3671 0.5601 0.1032 213SOL OW 637 0.482 0.925 0.453 0.2638 0.2508 0.2957 213SOL HW1 638 0.409 0.930 0.385 0.9707 1.7585 -0.3971 213SOL HW2 639 0.565 0.887 0.411 0.7772 1.4145 0.1981 214SOL OW 640 1.553 0.462 0.700 -0.0483 0.7479 -0.6202 214SOL HW1 641 1.617 0.473 0.624 -0.4347 -1.1306 -1.2731 214SOL HW2 642 1.471 0.416 0.668 -0.3277 0.1285 0.8897 215SOL OW 643 1.092 0.559 1.501 0.5232 -0.2747 -0.4567 215SOL HW1 644 1.002 0.516 1.514 0.1000 0.9710 1.0455 215SOL HW2 645 1.160 0.512 1.557 0.0533 0.9339 1.2125 216SOL OW 646 0.503 0.099 0.324 -0.0863 -0.7713 0.5693 216SOL HW1 647 0.435 0.125 0.256 -0.0330 0.9882 1.1411 216SOL HW2 648 0.527 0.003 0.313 -0.9679 -0.8203 -1.1046 1.86206 1.86206 1.86206 regressiontests-2026.2/complex/nst_mismatch/grompp.mdp000066400000000000000000000241051510733302300232150ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: hess (1000) ; On host: linux-fomu ; At date: Thu Sep 12 09:01:08 2019 ; ; Created by: ; :-) GROMACS - gmx grompp, 2020-dev-20190911-4408d3babc-dirty (-: ; ; Executable: /home/hess/gmx_master/obj/g_avx2/bin/gmx ; Data prefix: /home/hess/gmx_master (source tree) ; Working dir: /home/hess/werk/regressiontests/complex/nst_mismatch/tmp ; Command line: ; gmx grompp -p ../topol.top -c ../conf.gro -f ../grompp.mdp ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0 dt = 0.002 nsteps = 30 ; For exact run continuation or redoing part of a run init_step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = linear ; number of steps for center of mass motion removal nstcomm = 13 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld-seed = 1993 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 10 emstep = 0.01 ; Max number of iterations in relax-shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 1000 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 8 nstvout = 17 nstfout = 11 ; Output frequency for energies to log file and energy file nstlog = 14 nstcalcenergy = 5 nstenergy = 10 ; Output frequency and precision for .xtc file nstxout-compressed = 0 compressed-x-precision = 1000 ; This selects the subset of atoms for the compressed ; trajectory file. You can select multiple groups. By ; default, all atoms will be written. compressed-x-grps = ; Selection of energy groups energygrps = ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups) cutoff-scheme = verlet ; nblist update frequency nstlist = 13 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-tolerance = -1 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 0.91 ; long-range cut-off for switched potentials ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = pme coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.9 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon-rf = 0 ; Method for doing Van der Waals vdw-type = cut-off vdw-modifier = Potential-shift ; cut-off lengths rvdw-switch = 0 rvdw = 0.9 ; Apply long range dispersion corrections for Energy and Pressure DispCorr = EnerPres ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Separate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 0 fourier_ny = 0 fourier_nz = 0 ; EWALD/PME/PPPM parameters pme_order = 4 ewald_rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon_surface = 0 implicit-solvent = no ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling Tcoupl = v-rescale nsttcouple = 7 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc-grps = System ; Time constant (ps) and reference temperature (K) tau_t = 0.2 ref_t = 298 ; pressure coupling pcoupl = berendsen Pcoupltype = isotropic nstpcouple = 8 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 0.5 compressibility = 4.5e-5 ref_p = 1.0 ; Scaling of reference coordinates, No, All or COM refcoord-scaling = No ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = ; Number of time points to use for specifying annealing in each group annealing-npoints = ; List of times at the annealing points for each group annealing-time = ; Temp. at each annealing point, for each group. annealing-temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen-vel = no gen-temp = 300 gen-seed = 173529 ; OPTIONS FOR BONDS constraints = h-bonds ; Type of constraint algorithm constraint-algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = no ; Relative tolerance of shake shake-tol = 1e-04 ; Highest order in the expansion of the constraint coupling matrix lincs-order = 4 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 1 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp-excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype = wall-density = wall-ewald-zfac = 3 ; COM PULLING pull = no ; AWH biasing awh = no ; ENFORCED ROTATION ; Enforced rotation: No or Yes rotation = no ; Group to display and/or manipulate in interactive MD session IMD-group = ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Conservative ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre-fc = 1000 disre-tau = 0 ; Output frequency for pair distances to energy file nstdisreout = 100 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 100 ; Free energy variables free-energy = no couple-moltype = couple-lambda0 = vdw-q couple-lambda1 = vdw-q couple-intramol = no init-lambda = -1 init-lambda-state = 0 delta-lambda = 0 nstdhdl = 100 fep-lambdas = mass-lambdas = coul-lambdas = vdw-lambdas = bonded-lambdas = restraint-lambdas = temperature-lambdas = calc-lambda-neighbors = 1 init-lambda-weights = dhdl-print-energy = no sc-alpha = 0 sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; simulated tempering variables simulated-tempering = no simulated-tempering-scaling = geometric sim-temp-low = 300 sim-temp-high = 300 ; Ion/water position swapping for computational electrophysiology setups ; Swap positions along direction: no, X, Y, Z swapcoords = no adress = no ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 ; Electric fields ; Format for electric-field-x, etc. is: four real variables: ; amplitude (V/nm), frequency omega (1/ps), time for the pulse peak (ps), ; and sigma (ps) width of the pulse. Omega = 0 means static field, ; sigma = 0 means no pulse, leaving the field to be a cosine function. electric-field-x = 0 0 0 0 electric-field-y = 0 0 0 0 electric-field-z = 0 0 0 0 regressiontests-2026.2/complex/nst_mismatch/reference_d.edr000066400000000000000000000103701510733302300241430ustar00rootroot00000000000000&'LJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPres. DCbarPressurebarBox-XnmBox-YnmBox-ZnmVolumenm^3Densitykg/m^3pVkJ/molEnthalpykJ/molVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-System_ R?`bM'@aE1[iyĨ6;4@RxկM@I;`&h:Rh@Q@qT94qw6\.@1f?m3 B?m3 B?m3 B@5]H1@Fx1*?.cg2Zl@fA&%p[A&h@yi @L{Wp[@L{Wƨ@PA|%]9@ ;@@ ;@~֜)qlr<@lr<0yuۨ# 8ԧ@qT94?_ R?zG{  ?`bM'@J/@Kn@[a[)x-U=? Vmk$[pT@gi2Գ X@S)B@3R덎@b:KU@ۼX*=Pj@ID@zӼsz@tF@c$}bi#?]_ifl@rT7@-vd7@m qҧ0 ?բ^~>9ںJqWAEl*[?S$>;H@ 1?S$>;H@ 1?S$>;H@ 1@ɩo?WJ@)΃W|@RQk?P]N(@Lo.?>L.?ݨ Ot=`W@tAYb'ۏ@B H@TKX}@P;T@,ֿPx@}=Z|> ѝ0@5&a&Ew4(@,ֿ~P@}D^Z|> @ṯ@*!;ό@s0l@i|`Lc@q9@rؾHrѝP@5La&Ew4'x@i|`L_X@q@rؾC@-+K@! Ox1@bV hQ2PJVA4.9C :h@nu'A']-_7@[Ց@mDU@ .@e@nuA']-j/@[Ր[D8@[@\ 33O+ Ak~O˳dr@mDS@ .@e83O+TAk~خ˳^sf @v8EucK[A"K42#h.ɗ@rT7@-vd7@m ?@_ R?zG{ ?`bM'@<@nS!+u@K[0{?xfo7Ck,?ġk @/ `ԠrU@Rr,kޣ@Ae"@ccuP1@?Gxe<ѱLjG@O @!6@ߧm(hM4@&TjfJhm>R@2hҏku@q;a$?KT0Q@'-q ?iWL@Y@ҋփV*LqC|,?č0>'s@ %l?č0>'s@ %l?č0>'s@ %l@w2> aI9@)W8v@Zd ۉ?KMb@V[M#S?ҕJ>txȝ?ȽvgP@&~jLC v@x[{h@O&?@yJ@>0#@Dm8@dWR4@KthS*P@>0#`@Dm8 N@dW#@ln&>@ܪ\@ x@d !Nt@%@v>R4@KtS*Dt@d !S@% @v>U@u틦p@p&#Bg@[VQ@ :-yl$@dO/AtPP fʢC@}Wcm@'%dѰ@+@dO,AtPP!fʢC@mz@(N@5 &!@Ą?]aaR@}W^U@'%dѽ@+&(;@Ą?]aaUt0>~0@@h hoPy!5zA9TTO@q;a$?KT0Q@'-?>FV@^&,_ R?Q ?`bM'@Mp6@W@Cor@e!V[5k5G@S|d@R˳ʼn@ 2.9078e-04 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a 4x4 pair-list setup: updated every 13 steps, buffer 0.010 nm, rlist 0.910 nm Using Geometric Lennard-Jones combination rule Removing pbc first time Linking all bonded interactions to atoms ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 648 Atoms Atom distribution over 1 domains: av 648 stddev 0 min 648 max 648 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 278.035 K Started mdrun on rank 0 Tue Nov 23 15:06:59 2021 Step Time 0 0.00000 Energies (kJ/mol) LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential 1.59060e+03 -1.08491e+02 -1.05764e+04 7.57121e+01 -9.01861e+03 Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar) 1.49038e+03 -7.52823e+03 -7.52825e+03 2.77264e+02 -2.79492e+02 Pressure (bar) 1.75109e+01 Step Time 14 0.02800 Energies (kJ/mol) LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential 1.51911e+03 -1.08648e+02 -1.05630e+04 8.41304e+01 -9.06845e+03 Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar) 1.52938e+03 -7.53907e+03 -7.52800e+03 2.84520e+02 -2.80301e+02 Pressure (bar) -7.39121e+02 Step Time 28 0.05600 Energies (kJ/mol) LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential 1.56064e+03 -1.08836e+02 -1.06720e+04 6.97655e+01 -9.15044e+03 Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar) 1.64414e+03 -7.50630e+03 -7.52898e+03 3.05869e+02 -2.81271e+02 Pressure (bar) -5.63754e+02 Step Time 30 0.06000 Writing checkpoint, step 30 at Tue Nov 23 15:06:59 2021 Energies (kJ/mol) LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential 1.56808e+03 -1.08836e+02 -1.07020e+04 7.42781e+01 -9.16846e+03 Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar) 1.65072e+03 -7.51774e+03 -7.52914e+03 3.07094e+02 -2.81271e+02 Pressure (bar) -5.85668e+02 Energy conservation over simulation part #1 of length 0.06 ns, time 0 to 0.06 ns Conserved energy drift: -2.28e-02 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 31 steps using 7 frames Energies (kJ/mol) LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential 1.54603e+03 -1.08672e+02 -1.05996e+04 7.53149e+01 -9.08697e+03 Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar) 1.56523e+03 -7.52174e+03 -7.52852e+03 2.91189e+02 -2.80426e+02 Pressure (bar) -5.64067e+02 Box-X Box-Y Box-Z 1.86103e+00 1.86103e+00 1.86103e+00 Total Virial (kJ/mol) 7.89879e+02 -2.12203e+01 -9.67295e+01 -2.12203e+01 4.28164e+02 1.13643e+02 -9.67295e+01 1.13643e+02 6.75587e+02 Pressure (bar) -1.32760e+03 4.54345e+02 5.54477e+02 4.54345e+02 4.61534e+02 -6.34011e+02 5.54477e+02 -6.34011e+02 -8.26135e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.469324 4.224 1.4 NxN QSTab Elec. + LJ [F] 2.278552 93.421 30.3 NxN QSTab Elec. + LJ [V&F] 0.937032 55.285 17.9 NxN QSTab Elec. [F] 2.245736 76.355 24.8 NxN QSTab Elec. [V&F] 0.923464 37.862 12.3 Calc Weights 0.060264 2.170 0.7 Spread Q Bspline 1.285632 2.571 0.8 Gather F Bspline 1.285632 7.714 2.5 3D-FFT 3.047424 24.379 7.9 Solve PME 0.007936 0.508 0.2 Reset In Box 0.001944 0.006 0.0 CG-CoM 0.002592 0.008 0.0 Virial 0.008316 0.150 0.0 Stop-CM 0.002592 0.026 0.0 P-Coupling 0.002592 0.016 0.0 Calc-Ekin 0.020736 0.560 0.2 Constraint-V 0.020736 0.187 0.1 Constraint-Vir 0.007776 0.187 0.1 Settle 0.007128 2.637 0.9 ----------------------------------------------------------------------------- Total 308.264 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for LINCS: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 3 0.005 0.013 1.0 Neighbor search 1 1 3 0.022 0.057 4.4 Force 1 1 31 0.405 1.050 81.2 PME mesh 1 1 31 0.043 0.111 8.6 NB X/F buffer ops. 1 1 59 0.001 0.002 0.1 Write traj. 1 1 8 0.009 0.024 1.8 Update 1 1 31 0.002 0.005 0.4 Constraints 1 1 33 0.004 0.009 0.7 Rest 0.008 0.022 1.7 ----------------------------------------------------------------------------- Total 0.499 1.293 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 31 0.010 0.026 2.0 PME gather 1 1 31 0.013 0.034 2.6 PME 3D-FFT 1 1 62 0.011 0.028 2.2 PME solve Elec 1 1 31 0.009 0.023 1.8 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.499 0.499 99.9 (ns/day) (hour/ns) Performance: 10.735 2.236 Finished mdrun on 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We recommend using the C-rescale barostat instead. regressiontests-2026.2/complex/nst_mismatch/reference_s.edr000066400000000000000000000053201510733302300241610ustar00rootroot00000000000000&'LJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPres. DCbarPressurebarBox-XnmBox-YnmBox-ZnmVolumenm^3Densitykg/m^3pVkJ/molEnthalpykJ/molVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-SystemЕR?`bM'pD J%ABl zDLABCË A0?W?W?W@ΙDz5>u>C7` FÇ (C_Bd#ÇBd" D @ ڦDhDDXCcGDucˤĔVC?ЕR?zG{  ?`bM'pD^B] E>ZKdkHC AkDhÌ&>#h ĪY~H5Z?:4@nI?:4@nI?:4@nI@MN84.?FFDԑkDrHG2DCAeF 툰E$ #Af!F D /E)]DCK_E Cl0 E -CK-E C6DVEJDȍ4GIB>CuHy,DCm GD^PuCu{%Hy5D>GWB ďHardCmG~D^]ďHa~\RGw;3$=IbA#GC AkDh?@ЕR?zG{ ?`bM'pDױCrE?w:ك;Ľ.Yg%A~2ƥB3B %C zAcIƍwDs@(E>:BA6RkUCAwGk[C>2{DÌn>#I' JHFrĚ_r?&$4Q>@n0^?&$4Q>@n0^?&$4Q>@n0^@.7d@AN2Dz%?^D>Ɣ3?FE?qA5kRDkB~qD)AhE>C'(qEYAKE6C'Cg6EWFD[(C WDCE ^C TD7UCD#C%xDG Tŋ)C'H7CžG99DőC'~H7eTDpGElm;F$$ OCG9DD}mF$ Xa>E\BąH_HĞC>2{D?7 "S@BЕR?Q ?`bM'pDnBEC(B٬Y'7E1Ʀn,B-A8C AEFƎjDW3D{EJC8{j*I.Ak)tCB}AD\Ì nG"H?@n?@n?@n@:AM:D{^D^>p?FpC8{jD)$FƑDN!F,d/p¾2>}>!F,i,/iD(@GDvA$FBn½|>f>XF B)pDXD @D8ҞHƎ DӨHg_CD͛CzC{Do1DKHgeD͗M^I C#tCdu7H3ÿvCiC{'DoCd\H*ÿFUL CLrG11W 2.9078e-04 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a 4x4 pair-list setup: updated every 13 steps, buffer 0.010 nm, rlist 0.910 nm Using Geometric Lennard-Jones combination rule Removing pbc first time Linking all bonded interactions to atoms ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 648 Atoms Atom distribution over 1 domains: av 648 stddev 0 min 648 max 648 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 278.036 K Started mdrun on rank 0 Tue Nov 23 15:50:11 2021 Step Time 0 0.00000 Energies (kJ/mol) LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential 1.59060e+03 -1.08491e+02 -1.05764e+04 7.57122e+01 -9.01862e+03 Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar) 1.49038e+03 -7.52824e+03 -7.52826e+03 2.77264e+02 -2.79492e+02 Pressure (bar) 1.75851e+01 Step Time 14 0.02800 Energies (kJ/mol) LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential 1.51911e+03 -1.08648e+02 -1.05631e+04 8.41300e+01 -9.06846e+03 Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar) 1.52938e+03 -7.53908e+03 -7.52802e+03 2.84520e+02 -2.80301e+02 Pressure (bar) -7.39165e+02 Step Time 28 0.05600 Energies (kJ/mol) LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential 1.56064e+03 -1.08836e+02 -1.06720e+04 6.97656e+01 -9.15046e+03 Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar) 1.64414e+03 -7.50632e+03 -7.52899e+03 3.05869e+02 -2.81271e+02 Pressure (bar) -5.63736e+02 Step Time 30 0.06000 Writing checkpoint, step 30 at Tue Nov 23 15:50:11 2021 Energies (kJ/mol) LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential 1.56808e+03 -1.08836e+02 -1.07020e+04 7.42777e+01 -9.16847e+03 Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar) 1.65072e+03 -7.51775e+03 -7.52915e+03 3.07094e+02 -2.81271e+02 Pressure (bar) -5.85721e+02 Energy conservation over simulation part #1 of length 0.06 ns, time 0 to 0.06 ns Conserved energy drift: -2.27e-02 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 31 steps using 7 frames Energies (kJ/mol) LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential 1.54603e+03 -1.08672e+02 -1.05997e+04 7.53148e+01 -9.08698e+03 Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar) 1.56523e+03 -7.52175e+03 -7.52853e+03 2.91189e+02 -2.80426e+02 Pressure (bar) -5.64047e+02 Box-X Box-Y Box-Z 1.86103e+00 1.86103e+00 1.86103e+00 Total Virial (kJ/mol) 7.89874e+02 -2.12238e+01 -9.67228e+01 -2.12113e+01 4.28153e+02 1.13650e+02 -9.67248e+01 1.13648e+02 6.75590e+02 Pressure (bar) -1.32758e+03 4.54362e+02 5.54442e+02 4.54298e+02 4.61591e+02 -6.34048e+02 5.54452e+02 -6.34036e+02 -8.26156e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.469324 4.224 1.4 NxN QSTab Elec. + LJ [F] 2.278552 93.421 30.3 NxN QSTab Elec. + LJ [V&F] 0.937032 55.285 17.9 NxN QSTab Elec. [F] 2.245736 76.355 24.8 NxN QSTab Elec. [V&F] 0.923464 37.862 12.3 Calc Weights 0.060264 2.170 0.7 Spread Q Bspline 1.285632 2.571 0.8 Gather F Bspline 1.285632 7.714 2.5 3D-FFT 3.047424 24.379 7.9 Solve PME 0.007936 0.508 0.2 Reset In Box 0.001944 0.006 0.0 CG-CoM 0.002592 0.008 0.0 Virial 0.008316 0.150 0.0 Stop-CM 0.002592 0.026 0.0 P-Coupling 0.002592 0.016 0.0 Calc-Ekin 0.020736 0.560 0.2 Constraint-V 0.020736 0.187 0.1 Constraint-Vir 0.007776 0.187 0.1 Settle 0.007128 2.637 0.9 ----------------------------------------------------------------------------- Total 308.264 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for LINCS: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 3 0.005 0.013 1.0 Neighbor search 1 1 3 0.021 0.053 4.3 Force 1 1 31 0.385 0.997 81.2 PME mesh 1 1 31 0.041 0.106 8.6 NB X/F buffer ops. 1 1 59 0.001 0.002 0.1 Write traj. 1 1 8 0.009 0.022 1.8 Update 1 1 31 0.002 0.005 0.4 Constraints 1 1 33 0.003 0.009 0.7 Rest 0.008 0.020 1.7 ----------------------------------------------------------------------------- Total 0.473 1.227 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 31 0.009 0.024 2.0 PME gather 1 1 31 0.013 0.033 2.7 PME 3D-FFT 1 1 62 0.010 0.026 2.1 PME solve Elec 1 1 31 0.009 0.022 1.8 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.473 0.473 99.9 (ns/day) (hour/ns) Performance: 11.318 2.121 Finished mdrun on rank 0 Tue Nov 23 15:50:11 2021 regressiontests-2026.2/complex/nst_mismatch/reference_s.tpr000066400000000000000000000776141510733302300242330ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release 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I?w??R>6??Y>g?s+?=q>??@%?.?}$?@??r~?0u??z> >3n?޹>G*>X*?U+>놚>N?٩>=>9 ?we> 7>@?^>>$W>m#t?#?=?d?="?B"=S=?0?oIu??k l?b?A?|?li??o>6?_>L>?%>]>?r>F??Ƹ?uT??λo?qg??X,?} v?q*?=?>\?nP:??R\?p:??>Ģ= ?L``>'= ?cC0? <;T+s?Br= [?ז?=z?~?6>sX?͇?>ቭ?#^???:!?q>Y>Od?p>r?Y?c>k?N#>?,~? >(9?Ď?>?+c?K? ? ?3? 6?ʥ?f>?i>n=>#">=>?Z? {>Ƨregressiontests-2026.2/complex/nst_mismatch/reference_s.warn000066400000000000000000000004301510733302300243530ustar00rootroot00000000000000WARNING 1 [file /Users/hess/regressiontests/complex/nst_mismatch/grompp.mdp]: The Berendsen barostat does not generate any strictly correct ensemble, and should not be used for new production simulations (in our opinion). We recommend using the C-rescale barostat instead. regressiontests-2026.2/complex/nst_mismatch/topol.top000066400000000000000000000002501510733302300230630ustar00rootroot00000000000000#include "oplsaa.ff/forcefield.itp" #include "oplsaa.ff/spc.itp" [ system ] ; The name of the system to be simulated Water [ molecules ] ; Molname Number SOL 216 regressiontests-2026.2/complex/octahedron/000077500000000000000000000000001510733302300206425ustar00rootroot00000000000000regressiontests-2026.2/complex/octahedron/README000066400000000000000000000006451510733302300215270ustar00rootroot00000000000000This systems tests a fully triclinic setup with all three off-diagonal unit-cell components non-zero, combined with PME. A truncated octahedron unit-cell is used for this, as this shape is relatively common. Especially the complex domain decomposition (in particular 1D decomposition) and the PME code contain a lot of PBC specific code. Most of the other algorithms and the analysis tools use the standard PCB routines. regressiontests-2026.2/complex/octahedron/conf.gro000066400000000000000000012726711510733302300223200ustar00rootroot00000000000000Pure Methanol - Yummie! 5184 1MeOH Me1 1 2.151 0.641 0.142 -0.4343 0.3070 0.0561 1MeOH O2 2 2.036 0.590 0.194 0.1587 -0.2797 0.8177 1MeOH H3 3 2.017 0.509 0.139 -0.2610 1.1944 -1.3311 2MeOH Me1 4 0.241 0.324 0.970 0.1745 0.2305 -0.1266 2MeOH O2 5 0.334 0.249 1.033 -0.3064 -0.3479 -0.1046 2MeOH H3 6 0.323 0.270 1.130 0.0098 0.9142 -0.3299 3MeOH Me1 7 1.867 1.173 1.355 0.2439 0.6345 0.1962 3MeOH O2 8 1.957 1.082 1.400 0.1000 0.3634 -0.0699 3MeOH H3 9 1.922 1.024 1.474 3.0227 -2.2558 -0.5570 4MeOH Me1 10 1.047 0.260 0.166 -0.1386 -0.1902 -0.5097 4MeOH O2 11 0.913 0.243 0.146 -0.0657 -0.7819 -0.5148 4MeOH H3 12 0.886 0.182 0.220 0.6785 1.9017 2.1929 5MeOH Me1 13 0.940 0.827 1.449 -0.2802 0.2074 -0.0885 5MeOH O2 14 1.006 0.931 1.508 0.0374 0.0567 -0.1781 5MeOH H3 15 1.037 0.891 1.595 -0.1033 -0.1440 -0.2174 6MeOH Me1 16 1.237 2.304 0.432 -0.2158 -0.1782 0.3658 6MeOH O2 17 1.309 2.342 0.323 -0.2274 -0.2382 0.3372 6MeOH H3 18 1.358 2.262 0.289 -3.8314 -2.8941 0.7751 7MeOH Me1 19 1.695 0.584 1.818 -0.6444 -0.1500 -0.4379 7MeOH O2 20 1.608 0.610 1.920 0.0762 -0.1670 0.1876 7MeOH H3 21 1.521 0.570 1.892 0.8100 -1.4686 -0.3324 8MeOH Me1 22 0.653 2.319 1.163 0.4048 -0.2506 -0.2489 8MeOH O2 23 0.675 2.268 1.287 -0.0225 -0.3335 -0.2041 8MeOH H3 24 0.772 2.244 1.291 -0.5271 -2.3405 1.8369 9MeOH Me1 25 0.216 1.129 0.223 0.2724 -0.0852 0.3895 9MeOH O2 26 0.297 1.205 0.145 0.0861 -0.3684 -0.0873 9MeOH H3 27 0.333 1.273 0.209 0.7791 -0.1173 -0.7234 10MeOH Me1 28 1.723 1.300 2.016 0.8260 -0.4674 -0.0472 10MeOH O2 29 1.733 1.261 1.886 0.2015 -0.0166 -0.2349 10MeOH H3 30 1.762 1.342 1.834 0.5776 0.1716 0.2620 11MeOH Me1 31 2.218 1.507 0.292 -0.3008 0.0203 -0.0451 11MeOH O2 32 2.111 1.590 0.285 0.2101 0.6583 -0.3738 11MeOH H3 33 2.122 1.668 0.347 -1.0826 0.3645 0.2515 12MeOH Me1 34 2.464 1.081 0.796 -0.0630 0.1732 -0.0367 12MeOH O2 35 2.423 1.211 0.800 -0.0987 0.1335 0.9436 12MeOH H3 36 2.329 1.231 0.828 0.1073 1.9929 0.4427 13MeOH Me1 37 1.313 1.747 1.274 -0.3811 -0.7968 0.1173 13MeOH O2 38 1.250 1.788 1.387 -0.1919 -0.2232 0.0197 13MeOH H3 39 1.230 1.714 1.451 0.3556 -1.2882 -0.9966 14MeOH Me1 40 1.300 2.289 1.135 0.2899 -0.3876 -0.1107 14MeOH O2 41 1.305 2.220 1.018 0.1432 -0.0184 -0.3370 14MeOH H3 42 1.404 2.212 1.011 0.3079 0.9012 0.7473 15MeOH Me1 43 2.496 0.849 0.122 -0.2790 -0.6246 0.5585 15MeOH O2 44 2.444 0.925 0.022 0.5107 -0.5873 0.1620 15MeOH H3 45 2.505 0.918 -0.056 -0.4137 -0.4116 -0.5932 16MeOH Me1 46 2.538 0.511 2.098 -0.2677 0.0814 0.2597 16MeOH O2 47 2.592 0.393 2.057 0.2522 0.3402 0.1875 16MeOH H3 48 2.687 0.384 2.086 -0.1601 -0.0463 1.5215 17MeOH Me1 49 0.420 0.015 0.797 0.4670 -0.2298 0.3455 17MeOH O2 50 0.439 0.147 0.824 -0.4123 -0.0882 0.3026 17MeOH H3 51 0.401 0.165 0.915 -0.7483 -0.3682 0.2212 18MeOH Me1 52 0.189 0.012 1.360 0.1306 -0.0334 -0.1631 18MeOH O2 53 0.263 0.085 1.447 0.3631 -0.3064 -0.1330 18MeOH H3 54 0.231 0.056 1.537 -2.9265 -0.4789 -1.2384 19MeOH Me1 55 1.823 2.416 0.626 -0.0847 0.3611 -0.5606 19MeOH O2 56 1.734 2.413 0.729 0.7866 -0.3806 0.1827 19MeOH H3 57 1.681 2.328 0.734 -2.8609 1.7832 2.3860 20MeOH Me1 58 1.502 1.200 0.170 0.1635 0.2237 0.1422 20MeOH O2 59 1.510 1.237 0.301 0.0526 -0.0195 0.2176 20MeOH H3 60 1.473 1.158 0.350 1.8625 -1.6304 -0.8487 21MeOH Me1 61 1.205 0.932 0.714 -0.2362 -0.0731 0.2126 21MeOH O2 62 1.209 0.874 0.590 0.2615 0.0687 0.1630 21MeOH H3 63 1.197 0.777 0.606 0.5943 0.1340 0.8673 22MeOH Me1 64 2.289 1.777 1.816 -0.6613 0.1300 0.0733 22MeOH O2 65 2.306 1.911 1.822 0.0380 0.0662 -0.3370 22MeOH H3 66 2.363 1.932 1.901 -0.7921 0.0116 0.2952 23MeOH Me1 67 1.651 0.741 0.986 0.1164 0.2089 0.3102 23MeOH O2 68 1.575 0.715 1.095 -0.5243 0.2603 -0.1133 23MeOH H3 69 1.571 0.799 1.149 0.7455 0.3851 -0.1800 24MeOH Me1 70 1.907 1.610 0.580 -0.5065 -0.6549 -0.3059 24MeOH O2 71 1.824 1.615 0.688 0.3340 0.6156 0.3018 24MeOH H3 72 1.728 1.605 0.663 0.8576 -0.9019 -1.2848 25MeOH Me1 73 0.404 2.026 1.886 -0.2707 0.0711 -0.8166 25MeOH O2 74 0.442 2.104 1.781 -0.3615 0.1686 -0.7772 25MeOH H3 75 0.364 2.147 1.735 -0.0948 2.2080 0.5440 26MeOH Me1 76 0.972 0.818 1.081 0.1823 -0.0525 0.3827 26MeOH O2 77 0.927 0.690 1.092 -0.1664 0.0564 0.2230 26MeOH H3 78 1.004 0.632 1.119 1.5290 0.7394 -2.6928 27MeOH Me1 79 1.905 1.159 0.129 0.2734 -0.0990 -0.1216 27MeOH O2 80 1.939 1.038 0.079 0.3354 -0.5771 1.0355 27MeOH H3 81 2.039 1.034 0.077 0.3777 0.4392 0.2882 28MeOH Me1 82 1.855 0.823 0.395 -0.1751 0.0781 -0.5422 28MeOH O2 83 1.891 0.692 0.400 0.0094 0.1544 0.3672 28MeOH H3 84 1.963 0.675 0.332 0.6566 3.4644 0.0595 29MeOH Me1 85 0.708 0.909 0.183 -0.7596 0.0796 0.2607 29MeOH O2 86 0.608 0.831 0.231 -0.5386 -0.1737 0.3126 29MeOH H3 87 0.618 0.740 0.192 0.8055 0.3718 -0.6772 30MeOH Me1 88 0.512 1.239 1.365 0.3468 -0.0071 0.0045 30MeOH O2 89 0.419 1.172 1.439 0.4120 -0.0863 0.0148 30MeOH H3 90 0.398 1.082 1.403 -0.4936 -0.4063 1.2706 31MeOH Me1 91 1.261 0.890 1.329 -0.1086 0.0025 0.0467 31MeOH O2 92 1.340 0.989 1.280 -0.3792 0.3894 0.3773 31MeOH H3 93 1.292 1.017 1.196 0.3687 -0.2485 -0.2843 32MeOH Me1 94 0.351 1.763 1.524 -0.2880 0.2125 0.0063 32MeOH O2 95 0.249 1.710 1.452 0.1937 -0.2782 -0.3153 32MeOH H3 96 0.169 1.718 1.510 -0.4299 0.0124 -1.1929 33MeOH Me1 97 0.700 0.490 0.080 0.2657 0.3824 0.5963 33MeOH O2 98 0.600 0.577 0.113 -0.1389 0.1027 0.1074 33MeOH H3 99 0.507 0.542 0.110 0.2562 -1.4113 2.5497 34MeOH Me1 100 2.543 2.104 1.884 0.0978 0.2689 -0.1914 34MeOH O2 101 2.506 2.004 1.969 0.6982 -0.0322 -0.2748 34MeOH H3 102 2.583 1.994 2.032 0.2191 2.7642 0.9376 35MeOH Me1 103 0.097 0.937 1.522 -0.1501 0.0725 0.5916 35MeOH O2 104 0.156 0.833 1.458 -0.3657 0.2310 0.1290 35MeOH H3 105 0.163 0.845 1.359 -0.7475 -0.7077 -0.0223 36MeOH Me1 106 1.824 1.319 0.814 -0.1683 -0.0227 0.1108 36MeOH O2 107 1.852 1.433 0.884 0.3211 -0.1201 0.0781 36MeOH H3 108 1.864 1.512 0.824 2.5870 -1.7485 -1.8021 37MeOH Me1 109 2.102 1.182 0.557 -0.6309 -0.3558 -0.3784 37MeOH O2 110 2.146 1.163 0.684 0.7976 0.1576 -0.7771 37MeOH H3 111 2.143 1.063 0.697 2.8255 0.3089 1.7625 38MeOH Me1 112 0.601 0.952 0.930 -0.0775 0.8783 0.0345 38MeOH O2 113 0.469 0.929 0.911 0.0186 -0.0341 0.4286 38MeOH H3 114 0.457 0.841 0.864 0.7621 -0.9277 1.8690 39MeOH Me1 115 2.029 1.977 1.253 0.1367 -0.0351 -0.0915 39MeOH O2 116 1.979 2.101 1.230 -0.1822 -0.1613 -0.0812 39MeOH H3 117 2.025 2.149 1.155 2.8746 -1.0792 1.0977 40MeOH Me1 118 1.079 1.151 0.151 -0.3868 0.3312 0.9565 40MeOH O2 119 1.084 1.019 0.182 -0.4221 0.1651 0.2748 40MeOH H3 120 1.062 1.008 0.279 1.2251 1.6488 0.8766 41MeOH Me1 121 1.705 0.371 0.594 -0.3818 0.0524 0.1985 41MeOH O2 122 1.594 0.311 0.544 -0.0070 -0.0382 -0.5481 41MeOH H3 123 1.605 0.263 0.457 -0.5152 0.2207 -0.7596 42MeOH Me1 124 0.041 0.918 0.451 -0.4100 -0.0556 -0.1992 42MeOH O2 125 -0.089 0.950 0.475 -0.4179 -0.2653 0.0485 42MeOH H3 126 -0.105 1.049 0.475 -0.5573 -0.2879 0.1697 43MeOH Me1 127 1.156 1.418 1.248 -0.0935 -0.2585 0.0257 43MeOH O2 128 1.103 1.507 1.160 0.3148 0.0300 0.0703 43MeOH H3 129 1.015 1.540 1.193 -0.7739 -1.2479 -1.3664 44MeOH Me1 130 2.425 2.182 0.046 0.8573 -0.4232 0.7138 44MeOH O2 131 2.330 2.085 0.047 0.1364 0.2541 0.0413 44MeOH H3 132 2.347 2.015 -0.022 -2.0587 -1.1457 0.8153 45MeOH Me1 133 0.063 2.423 0.529 0.2480 0.0428 -0.0732 45MeOH O2 134 0.099 2.397 0.657 -0.0620 -0.3117 -0.0568 45MeOH H3 135 0.199 2.394 0.654 -0.1041 -1.2261 -1.1163 46MeOH Me1 136 2.095 1.056 1.810 0.3638 -0.1737 0.3159 46MeOH O2 137 2.058 0.949 1.884 0.4398 -0.5814 -0.2281 46MeOH H3 138 1.991 0.975 1.954 1.2348 -0.7706 0.6255 47MeOH Me1 139 2.274 0.721 0.450 0.2061 0.2414 -0.5202 47MeOH O2 140 2.358 0.736 0.556 0.1698 -0.2986 -0.4105 47MeOH H3 141 2.419 0.811 0.530 -0.6419 0.6608 0.3380 48MeOH Me1 142 0.538 1.375 0.718 -0.0453 -0.6404 0.2376 48MeOH O2 143 0.650 1.443 0.754 -0.0373 -0.4915 -0.0647 48MeOH H3 144 0.663 1.515 0.686 -4.2224 -0.0619 -0.6358 49MeOH Me1 145 0.991 0.546 1.671 0.4789 -1.0906 0.6368 49MeOH O2 146 1.079 0.520 1.571 -0.1630 0.2993 -0.3215 49MeOH H3 147 1.081 0.420 1.580 1.2740 0.4267 1.1576 50MeOH Me1 148 0.982 1.917 2.046 0.3718 -0.0002 0.4418 50MeOH O2 149 1.084 2.001 2.016 0.2149 -0.0870 -0.3496 50MeOH H3 150 1.068 2.079 2.077 -0.5644 0.2741 -0.9859 51MeOH Me1 151 1.124 2.145 0.742 0.0582 -0.1812 0.0790 51MeOH O2 152 1.150 2.067 0.851 -0.0925 0.0698 0.2933 51MeOH H3 153 1.205 2.123 0.913 0.6914 0.8581 -1.0778 52MeOH Me1 154 1.942 1.718 2.102 0.3321 -0.0303 0.3147 52MeOH O2 155 2.038 1.719 2.199 0.6251 0.3213 0.0216 52MeOH H3 156 1.994 1.672 2.275 1.5442 -0.1397 0.2817 53MeOH Me1 157 0.671 0.362 1.555 0.0090 -0.0988 -0.0240 53MeOH O2 158 0.597 0.476 1.558 -0.1270 -0.1790 -0.3568 53MeOH H3 159 0.508 0.459 1.600 -0.0577 1.0644 0.3285 54MeOH Me1 160 2.219 1.392 1.219 -0.2685 0.7590 -0.1432 54MeOH O2 161 2.289 1.414 1.105 -0.4059 -0.3445 -0.4548 54MeOH H3 162 2.258 1.343 1.042 0.9481 -0.1118 -1.4572 55MeOH Me1 163 2.510 1.657 0.522 0.5268 0.0835 0.2245 55MeOH O2 164 2.510 1.547 0.601 -0.3126 0.0586 0.2027 55MeOH H3 165 2.577 1.565 0.673 -0.2747 0.1511 0.1441 56MeOH Me1 166 1.682 2.345 0.247 -0.2029 0.0038 0.0291 56MeOH O2 167 1.698 2.465 0.310 -0.0341 -0.1015 0.1857 56MeOH H3 168 1.620 2.474 0.371 -0.6071 -0.9984 -0.3842 57MeOH Me1 169 0.274 1.629 0.529 -0.6224 -0.0194 -0.3519 57MeOH O2 170 0.256 1.512 0.462 0.1988 -0.1197 -0.4113 57MeOH H3 171 0.334 1.498 0.402 -0.9019 -1.0072 -1.7117 58MeOH Me1 172 1.478 0.049 1.727 0.2627 -0.7761 -0.3368 58MeOH O2 173 1.509 0.181 1.722 0.0533 -0.7068 0.1769 58MeOH H3 174 1.514 0.203 1.624 1.7546 1.2711 0.6475 59MeOH Me1 175 1.131 1.019 2.088 0.3986 -0.1323 0.1716 59MeOH O2 176 1.186 1.050 2.209 -0.2236 0.5850 0.2763 59MeOH H3 177 1.255 1.120 2.195 -0.1082 0.7451 1.5265 60MeOH Me1 178 0.274 2.379 1.124 -0.2750 -0.3207 0.0261 60MeOH O2 179 0.138 2.386 1.120 -0.2693 -0.3096 -0.1632 60MeOH H3 180 0.116 2.452 1.048 -0.3319 -0.1452 0.0039 61MeOH Me1 181 0.715 1.107 1.735 -0.7174 -0.0518 0.2740 61MeOH O2 182 0.631 1.187 1.804 -0.0714 0.9457 -0.0788 61MeOH H3 183 0.564 1.213 1.735 -2.2133 -2.4064 0.5486 62MeOH Me1 184 1.858 0.839 1.601 0.5301 -0.0729 -0.0059 62MeOH O2 185 1.832 0.972 1.611 0.1049 -0.1773 0.3327 62MeOH H3 186 1.776 0.988 1.692 0.2741 -0.0711 0.4290 63MeOH Me1 187 0.720 1.571 0.130 -0.0231 -0.1976 -0.1031 63MeOH O2 188 0.597 1.517 0.110 -0.1512 0.0964 -0.1108 63MeOH H3 189 0.524 1.584 0.097 -0.9575 -0.4697 1.2293 64MeOH Me1 190 1.934 0.428 1.072 0.6344 0.0249 0.2121 64MeOH O2 191 2.029 0.457 0.979 0.2389 -0.2399 -0.2755 64MeOH H3 192 2.105 0.398 1.008 0.3510 -0.0044 -0.0960 65MeOH Me1 193 1.965 0.255 0.386 0.6115 -0.3609 0.1165 65MeOH O2 194 1.931 0.183 0.276 0.2227 -0.3410 0.2224 65MeOH H3 195 1.977 0.222 0.197 -1.0887 2.4400 0.6916 66MeOH Me1 196 2.474 1.765 1.516 0.3947 0.4735 -0.2135 66MeOH O2 197 2.597 1.752 1.572 0.3534 0.0638 -0.2107 66MeOH H3 198 2.589 1.717 1.665 -1.2541 0.7874 -0.0443 67MeOH Me1 199 0.073 2.087 1.193 0.2093 0.5677 0.3324 67MeOH O2 200 0.026 2.145 1.079 -0.4891 -0.1020 0.2728 67MeOH H3 201 0.050 2.241 1.092 -0.2687 -0.1045 -0.0902 68MeOH Me1 202 1.385 1.987 1.851 -0.7820 0.3673 0.0334 68MeOH O2 203 1.312 1.883 1.899 -0.1453 0.1325 0.5001 68MeOH H3 204 1.238 1.925 1.952 0.4334 0.7258 0.8585 69MeOH Me1 205 1.024 0.151 1.666 1.0385 -0.1399 0.3577 69MeOH O2 206 1.008 0.235 1.560 0.5135 -0.0124 0.5343 69MeOH H3 207 1.051 0.206 1.474 -0.8463 4.4820 -1.9823 70MeOH Me1 208 1.128 1.140 1.005 0.0673 0.2853 0.7478 70MeOH O2 209 1.208 1.039 1.047 -0.0414 -0.2217 -0.2315 70MeOH H3 210 1.293 1.046 0.994 1.1826 -0.3792 1.6327 71MeOH Me1 211 1.735 2.180 1.479 0.1076 -0.5682 0.4528 71MeOH O2 212 1.775 2.077 1.399 -0.3865 0.1490 -0.7356 71MeOH H3 213 1.853 2.111 1.347 -0.1379 1.9424 0.7076 72MeOH Me1 214 0.054 0.563 0.514 -0.3637 0.4734 -0.0217 72MeOH O2 215 0.190 0.557 0.501 -0.3641 0.3441 0.0319 72MeOH H3 216 0.224 0.626 0.565 3.4250 -0.4244 -0.8966 73MeOH Me1 217 0.101 1.476 0.145 0.0202 -0.1451 0.7021 73MeOH O2 218 0.161 1.598 0.151 -0.5000 0.1713 -0.2372 73MeOH H3 219 0.094 1.671 0.168 0.6788 1.6970 -1.7596 74MeOH Me1 220 0.069 0.647 1.729 0.2210 -0.1377 -0.5886 74MeOH O2 221 0.183 0.636 1.656 0.4346 0.4008 -0.3363 74MeOH H3 222 0.198 0.714 1.595 -0.5660 0.9153 0.0668 75MeOH Me1 223 2.210 2.299 2.004 0.3848 0.1708 0.2758 75MeOH O2 224 2.088 2.355 1.987 0.3816 -0.0662 -0.5654 75MeOH H3 225 2.050 2.381 2.077 -0.0248 -0.7641 -0.5298 76MeOH Me1 226 0.744 2.340 0.502 -0.2653 0.1893 0.1484 76MeOH O2 227 0.861 2.390 0.454 -0.2161 -0.0990 -0.0329 76MeOH H3 228 0.884 2.464 0.517 -2.7976 0.8096 -0.0280 77MeOH Me1 229 0.784 0.031 1.200 -0.0954 -0.1615 -0.9324 77MeOH O2 230 0.913 0.028 1.157 0.5016 0.6784 0.7058 77MeOH H3 231 0.913 0.067 1.065 -0.9236 0.7847 0.7323 78MeOH Me1 232 0.910 2.354 0.943 -0.3892 -0.0115 -0.2427 78MeOH O2 233 0.834 2.435 0.864 0.0051 0.2938 -0.3097 78MeOH H3 234 0.748 2.385 0.855 -0.3159 0.4818 1.3449 79MeOH Me1 235 0.396 0.644 1.968 0.1832 -0.1882 -0.2421 79MeOH O2 236 0.476 0.563 1.893 0.1002 -0.3274 -0.1826 79MeOH H3 237 0.419 0.490 1.855 0.6454 -0.3703 -0.9412 80MeOH Me1 238 0.100 1.734 1.889 0.1070 0.4762 0.5956 80MeOH O2 239 0.035 1.635 1.823 0.9699 0.3467 -0.0814 80MeOH H3 240 0.008 1.563 1.887 0.3692 1.8725 1.4541 81MeOH Me1 241 0.957 1.762 1.305 -0.1267 -0.5104 -0.0067 81MeOH O2 242 0.901 1.639 1.285 -0.7189 -0.2724 0.1680 81MeOH H3 243 0.808 1.639 1.323 -0.8807 1.1428 -0.1707 82MeOH Me1 244 0.137 0.667 1.114 0.9144 -0.1740 0.3375 82MeOH O2 245 0.135 0.782 1.186 0.1306 -0.3848 0.6628 82MeOH H3 246 0.047 0.829 1.185 1.2812 1.9039 -1.4203 83MeOH Me1 247 0.505 1.285 0.328 -0.1702 0.3480 -0.5038 83MeOH O2 248 0.433 1.397 0.298 -0.6165 0.1036 -0.3527 83MeOH H3 249 0.489 1.458 0.242 0.2431 -0.6758 -0.3747 84MeOH Me1 250 2.290 0.131 1.419 0.1675 0.2922 0.8053 84MeOH O2 251 2.352 0.211 1.328 0.0384 -0.2945 0.2005 84MeOH H3 252 2.417 0.267 1.378 1.0950 0.0368 -1.4563 85MeOH Me1 253 0.826 0.428 0.453 0.1293 -0.6393 -0.6649 85MeOH O2 254 0.824 0.562 0.431 -0.6133 -0.4805 0.3240 85MeOH H3 255 0.882 0.603 0.501 2.0824 -0.4889 -1.7365 86MeOH Me1 256 2.262 0.764 0.960 0.2351 0.2648 0.5280 86MeOH O2 257 2.247 0.758 1.095 -0.3681 -0.4620 0.4371 86MeOH H3 258 2.156 0.780 1.130 -0.4132 -0.4863 0.3379 87MeOH Me1 259 2.044 2.404 1.354 0.2547 -0.1539 -0.3249 87MeOH O2 260 1.941 2.490 1.372 0.1318 -0.2846 -0.4009 87MeOH H3 261 1.877 2.464 1.300 1.0980 0.0656 -1.4173 88MeOH Me1 262 1.580 0.977 1.909 0.5022 0.1327 -0.0942 88MeOH O2 263 1.685 1.004 1.827 0.1607 0.2020 -0.5113 88MeOH H3 264 1.714 1.100 1.832 -2.1857 1.0848 -2.2068 89MeOH Me1 265 1.599 1.812 1.500 -0.1026 -0.5214 0.1524 89MeOH O2 266 1.708 1.830 1.421 -0.4298 0.2688 -0.1342 89MeOH H3 267 1.728 1.927 1.411 -0.4047 0.1375 -1.6351 90MeOH Me1 268 2.181 1.446 1.842 -0.0449 0.1591 0.0756 90MeOH O2 269 2.201 1.481 1.713 0.2834 0.6393 0.2563 90MeOH H3 270 2.284 1.432 1.684 -1.2944 -0.9552 -1.9714 91MeOH Me1 271 1.351 1.873 0.938 0.1452 -0.0379 -0.3054 91MeOH O2 272 1.486 1.859 0.948 0.0801 -0.2409 0.3045 91MeOH H3 273 1.518 1.769 0.920 -1.8767 -1.1876 0.9538 92MeOH Me1 274 0.554 0.186 0.512 -0.0210 0.0086 0.9083 92MeOH O2 275 0.601 0.083 0.435 -0.4115 0.2827 0.2938 92MeOH H3 276 0.519 0.030 0.410 0.4761 -1.0531 0.1182 93MeOH Me1 277 0.686 1.976 1.069 -0.3349 0.6128 0.1915 93MeOH O2 278 0.647 2.021 0.947 -0.2270 -0.7301 -0.3593 93MeOH H3 279 0.715 2.007 0.876 0.4551 -1.2878 0.3860 94MeOH Me1 280 1.128 1.539 0.814 -0.5693 0.0083 -0.2323 94MeOH O2 281 1.189 1.598 0.920 0.1566 -0.0278 -0.6171 94MeOH H3 282 1.151 1.557 1.003 -0.8097 2.3943 0.2566 95MeOH Me1 283 0.756 2.338 1.609 0.3466 0.2113 -0.5328 95MeOH O2 284 0.842 2.253 1.672 -0.0259 0.2177 -0.0108 95MeOH H3 285 0.796 2.173 1.711 -2.2871 -0.1048 -3.0114 96MeOH Me1 286 0.487 2.301 0.792 0.5710 0.2130 -0.1287 96MeOH O2 287 0.599 2.299 0.870 0.2561 -0.3475 0.3136 96MeOH H3 288 0.601 2.212 0.919 -2.3472 0.9282 2.9880 97MeOH Me1 289 2.065 1.130 0.994 -0.9295 0.1540 -0.1310 97MeOH O2 290 2.153 1.215 0.935 0.1409 -0.4886 0.5178 97MeOH H3 291 2.150 1.185 0.840 -0.9993 0.0143 0.3845 98MeOH Me1 292 2.231 1.877 0.482 -0.2293 -0.6367 0.8652 98MeOH O2 293 2.144 1.820 0.394 0.2886 0.1075 -0.1542 98MeOH H3 294 2.155 1.865 0.306 1.5704 2.3046 1.0379 99MeOH Me1 295 2.253 1.009 1.512 0.6898 0.1571 -0.2664 99MeOH O2 296 2.210 1.122 1.451 0.2851 0.2054 0.1024 99MeOH H3 297 2.113 1.121 1.428 0.0785 0.4645 0.9520 100MeOH Me1 298 2.073 2.346 0.957 0.3272 0.0818 -0.1308 100MeOH O2 299 2.056 2.214 0.986 0.3142 0.1653 0.2423 100MeOH H3 300 2.046 2.173 0.896 0.0273 1.1523 -0.1874 101MeOH Me1 301 1.272 1.017 1.636 1.0035 0.3517 0.2314 101MeOH O2 302 1.221 0.921 1.717 0.5143 0.1860 -0.2644 101MeOH H3 303 1.270 0.838 1.690 1.6006 0.1538 1.6268 102MeOH Me1 304 2.065 2.089 0.214 -0.0423 -0.0005 0.0274 102MeOH O2 305 2.158 1.991 0.202 0.0186 0.0029 0.4400 102MeOH H3 306 2.226 2.034 0.142 -1.3124 0.3629 -0.8843 103MeOH Me1 307 1.494 1.479 1.025 0.1794 0.2356 -0.1146 103MeOH O2 308 1.469 1.567 0.925 -0.2415 0.0807 -0.1494 103MeOH H3 309 1.378 1.606 0.940 0.7642 1.7024 2.4123 104MeOH Me1 310 0.385 0.429 1.322 0.1490 -0.4514 -0.5476 104MeOH O2 311 0.359 0.301 1.284 -0.1401 -0.5439 -0.0297 104MeOH H3 312 0.309 0.250 1.355 0.4060 -0.3497 0.5024 105MeOH Me1 313 1.016 1.971 0.337 -0.2734 -0.7873 0.3285 105MeOH O2 314 0.917 1.890 0.291 0.0005 -0.1780 -1.4017 105MeOH H3 315 0.941 1.873 0.195 -1.0089 1.7547 -2.0448 106MeOH Me1 316 2.511 1.312 1.504 -0.3756 -0.5541 0.0853 106MeOH O2 317 2.392 1.292 1.568 -0.0804 0.3250 0.9293 106MeOH H3 318 2.346 1.222 1.513 0.7382 1.9866 -2.0904 107MeOH Me1 319 1.042 0.691 0.083 0.1893 0.0287 0.1344 107MeOH O2 320 0.991 0.812 0.045 -0.4604 -0.1640 0.3689 107MeOH H3 321 1.034 0.888 0.093 1.4658 -0.7775 -0.2588 108MeOH Me1 322 0.436 2.088 1.370 0.3433 -0.2121 0.0867 108MeOH O2 323 0.437 2.217 1.414 -0.3505 0.0799 -0.7218 108MeOH H3 324 0.535 2.231 1.400 -0.0596 -0.8948 0.1679 109MeOH Me1 325 2.327 0.340 0.477 -0.1572 -0.9329 -0.2846 109MeOH O2 326 2.309 0.288 0.601 -0.4508 0.3245 0.2174 109MeOH H3 327 2.359 0.340 0.670 -2.2150 0.8087 1.2011 110MeOH Me1 328 1.327 1.606 1.630 -0.5097 -0.3949 0.3238 110MeOH O2 329 1.209 1.612 1.562 -0.1467 0.5472 -0.2378 110MeOH H3 330 1.168 1.522 1.578 0.8232 0.0869 -0.2753 111MeOH Me1 331 2.416 2.068 0.775 0.1990 -0.4740 -0.3144 111MeOH O2 332 2.331 2.162 0.825 0.7620 -0.4151 0.5394 111MeOH H3 333 2.307 2.123 0.915 -1.8860 3.4302 1.7423 112MeOH Me1 334 1.930 0.167 1.406 -0.5000 0.0726 -0.4766 112MeOH O2 335 1.828 0.175 1.496 -0.2821 -0.2624 -0.1945 112MeOH H3 336 1.867 0.128 1.575 -1.4636 3.1432 2.7013 113MeOH Me1 337 1.612 0.103 0.904 0.0936 -0.3415 -0.1716 113MeOH O2 338 1.748 0.091 0.900 0.2214 0.9818 -0.2331 113MeOH H3 339 1.770 0.045 0.814 -0.5223 0.2006 -0.0254 114MeOH Me1 340 1.406 0.444 0.998 0.1565 0.4404 0.1998 114MeOH O2 341 1.376 0.533 1.097 0.2473 0.3864 0.2759 114MeOH H3 342 1.451 0.600 1.095 -0.7596 1.5747 1.0128 115MeOH Me1 343 0.201 0.804 0.794 -0.7180 0.3512 0.8173 115MeOH O2 344 0.250 0.750 0.680 -0.0346 0.3863 1.0890 115MeOH H3 345 0.335 0.799 0.660 -0.0185 -0.1683 -0.3640 116MeOH Me1 346 2.178 2.267 0.565 -0.6508 -0.1125 0.4135 116MeOH O2 347 2.261 2.342 0.643 0.0543 0.2320 -0.6539 116MeOH H3 348 2.305 2.280 0.708 0.4766 0.3926 -0.7856 117MeOH Me1 349 0.458 0.099 0.082 0.4079 0.0856 0.1348 117MeOH O2 350 0.345 0.023 0.085 0.2276 0.3770 0.8522 117MeOH H3 351 0.362 -0.029 0.169 1.2864 -2.2399 -0.8370 118MeOH Me1 352 1.255 0.337 1.926 0.2062 -0.0502 0.3038 118MeOH O2 353 1.377 0.365 1.873 -0.0311 0.1685 -0.1326 118MeOH H3 354 1.415 0.280 1.835 -1.3641 0.2920 -1.8294 119MeOH Me1 355 0.720 1.914 1.707 -0.9553 -0.2515 -0.5932 119MeOH O2 356 0.696 2.043 1.744 0.0314 -0.1769 -0.1750 119MeOH H3 357 0.597 2.044 1.757 0.0356 -2.8044 0.5859 120MeOH Me1 358 0.211 1.571 0.856 0.0954 -0.3826 0.0079 120MeOH O2 359 0.077 1.568 0.830 0.2101 0.1934 -0.6703 120MeOH H3 360 0.029 1.564 0.918 -0.0106 1.6506 -0.6993 121MeOH Me1 361 1.003 2.111 1.165 -0.2780 0.2645 -0.2113 121MeOH O2 362 0.953 2.144 1.287 -0.2099 0.0389 -0.1222 121MeOH H3 363 1.025 2.112 1.349 -0.5378 -1.9067 -0.6822 122MeOH Me1 364 0.174 0.034 1.834 0.3475 0.0185 0.0638 122MeOH O2 365 0.215 -0.086 1.786 0.2027 0.1256 -0.3316 122MeOH H3 366 0.137 -0.123 1.736 -0.9076 -0.4317 1.6934 123MeOH Me1 367 1.668 0.485 0.252 0.4113 -0.2999 0.4713 123MeOH O2 368 1.704 0.407 0.147 -0.0289 -0.3239 0.3364 123MeOH H3 369 1.627 0.347 0.124 0.1766 0.2830 -2.2586 124MeOH Me1 370 0.654 1.562 1.489 0.3870 -0.6504 0.6510 124MeOH O2 371 0.648 1.669 1.405 -0.6160 -0.7591 0.5759 124MeOH H3 372 0.573 1.652 1.342 -0.1985 -1.0207 0.1440 125MeOH Me1 373 1.986 1.713 1.569 -0.1731 -0.5408 -0.0886 125MeOH O2 374 1.981 1.618 1.666 0.6676 0.4197 0.9146 125MeOH H3 375 2.072 1.578 1.675 0.0006 -0.7590 3.1265 126MeOH Me1 376 1.479 1.271 1.438 -0.0150 -0.1609 0.3907 126MeOH O2 377 1.448 1.392 1.386 -0.0408 -0.3579 -0.0582 126MeOH H3 378 1.530 1.435 1.348 -0.5182 0.4969 -0.1564 127MeOH Me1 379 1.984 2.162 1.726 -0.3376 -0.1071 -0.4181 127MeOH O2 380 1.925 2.190 1.845 -0.3218 0.3069 -0.5067 127MeOH H3 381 1.994 2.243 1.894 -1.5244 1.4944 -0.0277 128MeOH Me1 382 2.303 0.241 0.994 0.4787 0.5376 0.4474 128MeOH O2 383 2.227 0.265 1.104 0.2176 -0.2713 0.4516 128MeOH H3 384 2.283 0.235 1.182 0.3386 -1.7347 -0.1627 129MeOH Me1 385 0.435 1.807 0.207 -0.3651 -0.0129 -0.1013 129MeOH O2 386 0.401 1.675 0.208 -0.0306 -0.1015 -0.3933 129MeOH H3 387 0.303 1.663 0.192 -0.8067 2.1115 1.9345 130MeOH Me1 388 0.319 1.956 0.890 0.1473 0.0658 -0.2649 130MeOH O2 389 0.226 2.045 0.845 0.3873 0.3636 -0.1686 130MeOH H3 390 0.193 2.102 0.921 0.2140 -2.1960 1.8286 131MeOH Me1 391 2.441 1.719 1.133 -0.2392 0.1676 -0.2639 131MeOH O2 392 2.486 1.617 1.056 0.8862 -0.1377 0.7595 131MeOH H3 393 2.407 1.555 1.059 -1.3069 2.4805 0.4288 132MeOH Me1 394 0.949 0.624 0.746 -0.5489 -0.8823 -0.5030 132MeOH O2 395 0.994 0.646 0.620 0.1565 -0.1219 -0.1256 132MeOH H3 396 1.080 0.595 0.624 -0.6702 -1.6274 -0.7634 133MeOH Me1 397 1.435 0.146 0.303 -0.6569 -0.1038 0.0236 133MeOH O2 398 1.564 0.187 0.315 -0.4656 -0.4803 -0.6653 133MeOH H3 399 1.610 0.150 0.234 -2.1057 0.4708 -2.1002 134MeOH Me1 400 1.929 0.766 1.271 0.2493 0.0534 -0.3608 134MeOH O2 401 2.022 0.861 1.245 0.1739 0.2347 0.0273 134MeOH H3 402 1.984 0.950 1.268 -1.2867 0.0108 -1.3396 135MeOH Me1 403 2.266 2.051 1.530 -0.4291 -0.0189 0.9058 135MeOH O2 404 2.309 2.122 1.637 -0.0207 0.7665 0.2332 135MeOH H3 405 2.301 2.058 1.713 -2.5217 -0.8609 -1.2665 136MeOH Me1 406 1.138 1.315 0.516 0.3966 -0.4990 0.3219 136MeOH O2 407 1.160 1.252 0.635 -0.0226 -0.0690 0.6319 136MeOH H3 408 1.072 1.257 0.683 0.0136 -3.0077 1.1515 137MeOH Me1 409 0.472 1.026 0.571 -0.3297 -0.0310 -0.1445 137MeOH O2 410 0.460 0.891 0.582 0.3439 -0.0789 0.0324 137MeOH H3 411 0.414 0.854 0.502 0.6102 -0.7356 0.1786 138MeOH Me1 412 1.881 2.051 0.723 0.2087 -0.6204 -0.5186 138MeOH O2 413 2.006 2.088 0.763 -0.1715 0.1833 -0.0431 138MeOH H3 414 2.060 2.004 0.766 0.4335 0.2610 -3.6277 139MeOH Me1 415 1.894 0.932 0.708 -0.0078 0.3467 -0.2567 139MeOH O2 416 2.024 0.921 0.746 -0.1446 0.0901 0.1499 139MeOH H3 417 2.020 0.827 0.779 2.2011 -0.2273 -0.2652 140MeOH Me1 418 0.358 0.282 2.074 -0.3768 -0.0871 0.0532 140MeOH O2 419 0.278 0.382 2.119 -0.0685 0.3215 -0.3043 140MeOH H3 420 0.280 0.386 2.219 -1.1663 2.2241 -0.2986 141MeOH Me1 421 2.062 1.790 0.916 0.2828 0.0058 0.1115 141MeOH O2 422 2.147 1.836 0.820 0.0477 0.1319 -0.0380 141MeOH H3 423 2.202 1.760 0.786 -1.9441 -1.9361 1.0200 142MeOH Me1 424 0.394 1.403 1.659 0.0923 -0.3651 0.1828 142MeOH O2 425 0.411 1.270 1.681 -0.0372 -0.3576 0.3315 142MeOH H3 426 0.406 1.228 1.590 2.5812 0.2334 -0.1963 143MeOH Me1 427 1.383 2.153 0.080 -0.2237 -0.2473 -0.2095 143MeOH O2 428 1.415 2.141 0.211 -0.1828 -0.7025 -0.2566 143MeOH H3 429 1.489 2.074 0.219 0.1164 -0.6933 -2.3905 144MeOH Me1 430 1.653 0.097 2.034 0.1496 0.1241 0.2373 144MeOH O2 431 1.697 0.173 1.930 0.2767 -0.0441 0.1682 144MeOH H3 432 1.627 0.167 1.859 -0.6511 4.5050 0.3945 145MeOH Me1 433 1.160 2.085 1.571 -0.9802 -0.0464 -0.3604 145MeOH O2 434 1.159 2.061 1.437 0.2054 -0.2491 -0.3435 145MeOH H3 435 1.185 1.966 1.421 1.8920 0.2505 -0.7539 146MeOH Me1 436 0.840 1.543 0.530 -0.0454 -0.7551 0.0523 146MeOH O2 437 0.722 1.608 0.551 0.3625 0.1698 -0.5084 146MeOH H3 438 0.696 1.682 0.488 1.2653 0.0590 -1.0427 147MeOH Me1 439 1.544 1.103 1.022 -0.1026 0.6342 -0.2809 147MeOH O2 440 1.449 1.049 0.942 0.0475 0.1489 -0.1372 147MeOH H3 441 1.447 1.105 0.859 0.3909 0.6953 0.2197 148MeOH Me1 442 0.003 1.295 1.989 -0.1472 -0.1108 -0.0701 148MeOH O2 443 -0.026 1.426 2.013 -0.3865 -0.0700 -0.5777 148MeOH H3 444 -0.020 1.425 2.112 -0.0441 0.9894 -0.5758 149MeOH Me1 445 1.420 0.584 1.548 -0.4954 -0.3352 -0.1005 149MeOH O2 446 1.317 0.651 1.606 0.1011 0.4756 0.0431 149MeOH H3 447 1.237 0.592 1.594 1.0260 -0.5928 -1.2054 150MeOH Me1 448 1.409 2.382 1.749 -0.3283 0.6659 -0.5195 150MeOH O2 449 1.323 2.386 1.855 -0.3075 -0.3787 -0.4507 150MeOH H3 450 1.230 2.382 1.819 0.0661 0.2537 -1.5334 151MeOH Me1 451 0.741 1.491 1.052 0.1798 -0.1533 0.1797 151MeOH O2 452 0.807 1.432 0.949 0.1873 0.2381 -0.0424 151MeOH H3 453 0.742 1.422 0.873 1.5944 1.0134 -1.3936 152MeOH Me1 454 1.239 0.587 0.449 0.3083 0.0422 0.3332 152MeOH O2 455 1.244 0.551 0.580 -0.3185 -0.4251 0.2338 152MeOH H3 456 1.273 0.455 0.584 -0.7407 -0.6371 -1.3031 153MeOH Me1 457 0.315 1.232 1.034 -0.1476 0.5630 0.0946 153MeOH O2 458 0.398 1.196 0.933 -0.3937 -0.1427 0.1407 153MeOH H3 459 0.419 1.098 0.933 -1.0748 -0.2972 0.8946 154MeOH Me1 460 1.673 1.503 1.656 0.1017 0.5793 -0.2220 154MeOH O2 461 1.796 1.457 1.691 -0.3042 -0.1901 0.2250 154MeOH H3 462 1.870 1.521 1.670 -0.9733 -0.3884 -3.3431 155MeOH Me1 463 0.271 0.315 1.685 0.5695 -0.1617 -0.6069 155MeOH O2 464 0.354 0.422 1.701 0.4578 -0.1460 -0.1083 155MeOH H3 465 0.289 0.496 1.685 -1.1177 -1.3563 0.4397 156MeOH Me1 466 1.281 0.210 0.699 -0.1322 0.2111 -0.3743 156MeOH O2 467 1.333 0.319 0.637 0.2205 0.0173 -0.4255 156MeOH H3 468 1.429 0.300 0.618 -0.2887 -2.7768 -0.6647 157MeOH Me1 469 0.870 1.819 0.806 0.6716 -0.1837 0.2272 157MeOH O2 470 0.868 1.955 0.805 0.3489 -0.1873 -0.0074 157MeOH H3 471 0.965 1.981 0.805 0.5526 -0.8124 1.9477 158MeOH Me1 472 2.473 2.118 0.390 -0.3337 -0.2436 -1.0106 158MeOH O2 473 2.576 2.029 0.394 0.5903 0.8430 0.0528 158MeOH H3 474 2.659 2.082 0.374 0.7300 0.0398 -1.6488 159MeOH Me1 475 0.631 1.948 0.502 -0.1099 0.5132 -0.1554 159MeOH O2 476 0.686 1.850 0.426 -0.5462 0.0331 0.1470 159MeOH H3 477 0.769 1.882 0.382 -1.1916 1.7470 0.1109 160MeOH Me1 478 0.295 0.767 0.258 0.2863 0.1165 -0.1528 160MeOH O2 479 0.366 0.849 0.340 0.1347 0.5179 -0.4203 160MeOH H3 480 0.462 0.827 0.321 0.1601 -1.5790 1.6483 161MeOH Me1 481 2.239 0.684 1.826 -0.3714 0.1358 -0.2507 161MeOH O2 482 2.338 0.727 1.742 0.0158 0.0448 0.1539 161MeOH H3 483 2.309 0.689 1.654 0.4014 -0.6188 0.3140 162MeOH Me1 484 1.953 0.594 0.704 -0.3078 0.0829 -0.1752 162MeOH O2 485 2.005 0.650 0.816 -0.2605 -0.0646 -0.1236 162MeOH H3 486 2.016 0.577 0.884 -1.3196 0.1729 0.3270 163MeOH Me1 487 1.410 0.256 1.352 -0.2548 0.2422 -0.3214 163MeOH O2 488 1.492 0.210 1.449 -0.2279 0.8333 -0.0562 163MeOH H3 489 1.581 0.255 1.441 -0.2997 1.1443 0.8097 164MeOH Me1 490 1.460 1.619 0.596 0.4469 0.2837 -0.2718 164MeOH O2 491 1.575 1.612 0.668 0.2427 0.0039 0.0284 164MeOH H3 492 1.552 1.605 0.765 0.5817 0.8088 0.1753 165MeOH Me1 493 0.566 0.537 0.749 0.6446 -0.0080 -0.0774 165MeOH O2 494 0.548 0.638 0.838 -0.5631 0.1447 -0.4763 165MeOH H3 495 0.616 0.627 0.911 -0.9562 -0.4745 -0.1921 166MeOH Me1 496 2.261 1.123 0.192 0.0005 0.2872 -0.2297 166MeOH O2 497 2.207 1.028 0.110 0.0079 0.2099 -0.1449 166MeOH H3 498 2.293 0.987 0.080 -0.9592 -3.5151 1.5792 167MeOH Me1 499 1.339 1.323 1.840 0.0849 0.3186 -0.2479 167MeOH O2 500 1.352 1.383 1.961 -0.1785 -0.6502 0.2686 167MeOH H3 501 1.414 1.459 1.943 0.7599 -1.6255 -0.7602 168MeOH Me1 502 0.635 1.618 2.002 0.2187 -0.3988 -0.0623 168MeOH O2 503 0.607 1.541 2.111 0.6683 -0.0241 0.3172 168MeOH H3 504 0.571 1.455 2.074 0.0441 0.3233 0.0976 169MeOH Me1 505 1.977 0.218 0.755 0.4214 -0.1218 0.2217 169MeOH O2 506 2.069 0.185 0.661 -0.0882 0.1693 -0.3861 169MeOH H3 507 2.160 0.223 0.679 -0.0772 -0.0462 0.0250 170MeOH Me1 508 0.660 0.439 1.094 -0.0774 0.7071 -0.0891 170MeOH O2 509 0.698 0.554 1.033 -0.0890 0.4133 -0.6536 170MeOH H3 510 0.787 0.584 1.068 -1.0404 3.1363 -0.3593 171MeOH Me1 511 1.091 0.386 1.210 0.0357 -0.3506 0.1569 171MeOH O2 512 1.116 0.507 1.152 0.1186 -0.3604 0.1729 171MeOH H3 513 1.212 0.519 1.128 -0.7577 2.7581 -2.4166 172MeOH Me1 514 0.865 0.266 0.898 -0.5521 0.2004 -0.5044 172MeOH O2 515 0.893 0.136 0.922 0.1243 0.4230 -0.0487 172MeOH H3 516 0.869 0.095 0.833 1.6058 2.6238 -1.5422 173MeOH Me1 517 0.077 0.305 0.313 0.2552 -1.1043 -0.3063 173MeOH O2 518 0.202 0.358 0.326 -0.3320 0.0874 0.6392 173MeOH H3 519 0.201 0.415 0.409 -0.3629 0.3807 0.4390 174MeOH Me1 520 2.445 1.795 0.193 0.1095 -0.0369 -0.2665 174MeOH O2 521 2.568 1.806 0.250 0.0433 0.2168 -0.1724 174MeOH H3 522 2.560 1.884 0.311 1.2171 0.8321 -0.7719 175MeOH Me1 523 2.218 0.602 1.414 -0.1420 0.1156 -0.1070 175MeOH O2 524 2.327 0.583 1.492 -0.4425 -0.4757 0.1708 175MeOH H3 525 2.387 0.505 1.473 0.2658 -0.2720 1.4009 176MeOH Me1 526 0.835 1.156 0.770 0.4180 0.3305 0.0969 176MeOH O2 527 0.920 1.262 0.780 0.0537 0.6905 -0.5214 176MeOH H3 528 0.882 1.333 0.839 1.1089 -0.0355 1.1112 177MeOH Me1 529 2.436 1.033 1.208 -0.1455 0.0334 1.0517 177MeOH O2 530 2.468 0.903 1.181 -0.2307 0.2087 0.0669 177MeOH H3 531 2.382 0.855 1.162 -0.4577 0.4650 0.4323 178MeOH Me1 532 1.366 0.906 0.308 0.1427 0.0121 0.0474 178MeOH O2 533 1.388 1.000 0.404 0.2331 0.3085 -0.2659 178MeOH H3 534 1.337 0.966 0.483 -0.7940 2.3377 0.0104 179MeOH Me1 535 1.487 1.242 0.629 -0.4475 -0.2136 0.2864 179MeOH O2 536 1.405 1.175 0.715 -0.9449 0.2358 0.1737 179MeOH H3 537 1.311 1.193 0.686 -0.0710 2.9265 -1.3631 180MeOH Me1 538 1.623 0.850 1.386 -0.8238 -0.3216 -0.4383 180MeOH O2 539 1.594 0.915 1.271 0.3832 0.5908 -0.2457 180MeOH H3 540 1.501 0.953 1.272 0.3421 0.4826 0.2330 181MeOH Me1 541 1.626 1.953 0.361 0.2847 -0.4095 0.1872 181MeOH O2 542 1.568 1.944 0.238 0.0978 0.5124 0.2030 181MeOH H3 543 1.539 1.849 0.235 0.2052 0.5025 -1.1054 182MeOH Me1 544 2.269 0.081 0.173 -0.1252 0.2741 0.0093 182MeOH O2 545 2.196 0.033 0.069 0.2471 0.0804 -0.1652 182MeOH H3 546 2.212 0.099 -0.004 0.8399 -0.2109 -0.3022 183MeOH Me1 547 1.087 1.549 0.002 -0.8891 0.4631 -0.4747 183MeOH O2 548 1.068 1.499 -0.123 0.0181 -0.2323 -0.3420 183MeOH H3 549 0.973 1.468 -0.125 0.0331 -0.2401 -1.4838 184MeOH Me1 550 1.738 1.459 0.229 -0.2808 -0.0478 -0.0982 184MeOH O2 551 1.611 1.473 0.274 -0.1183 0.0756 0.3285 184MeOH H3 552 1.583 1.377 0.281 0.6567 -0.2188 -0.4809 185MeOH Me1 553 0.896 0.965 0.467 0.4465 0.1177 -0.1440 185MeOH O2 554 1.030 0.970 0.442 0.2980 0.4615 -0.8857 185MeOH H3 555 1.072 0.925 0.520 -2.6563 -1.7394 -0.3706 186MeOH Me1 556 0.434 0.828 1.246 -0.5586 0.2153 0.3020 186MeOH O2 557 0.448 0.911 1.353 0.1022 0.4281 0.0559 186MeOH H3 558 0.479 0.853 1.428 -0.8280 2.2071 1.9324 187MeOH Me1 559 0.322 2.164 0.415 0.5313 -0.3827 0.0717 187MeOH O2 560 0.221 2.148 0.325 0.5189 -0.2181 0.0558 187MeOH H3 561 0.257 2.191 0.242 0.3338 0.2829 0.2315 188MeOH Me1 562 0.412 1.248 2.054 -0.1563 0.1416 0.0843 188MeOH O2 563 0.542 1.286 2.070 -0.1264 0.0125 0.1466 188MeOH H3 564 0.588 1.244 1.992 -1.2040 -0.7929 -0.0907 189MeOH Me1 565 0.176 1.259 0.675 -0.6886 0.2374 -0.0479 189MeOH O2 566 0.220 1.262 0.546 -0.6087 0.5163 -0.0140 189MeOH H3 567 0.221 1.356 0.512 1.3958 0.1723 -1.0767 190MeOH Me1 568 2.471 0.526 0.832 -0.1192 0.3077 0.2113 190MeOH O2 569 2.375 0.497 0.740 0.3892 -0.1561 -0.1787 190MeOH H3 570 2.327 0.580 0.712 -3.2168 -1.9355 0.1766 191MeOH Me1 571 2.137 0.010 1.980 -0.1837 0.7846 -0.0162 191MeOH O2 572 2.098 -0.026 1.855 0.2385 -0.4042 0.1866 191MeOH H3 573 1.999 -0.037 1.847 0.2701 -0.9717 0.4795 192MeOH Me1 574 1.103 1.590 2.024 0.2992 0.0009 0.0803 192MeOH O2 575 1.098 1.589 2.160 -0.3756 -0.6216 0.0590 192MeOH H3 576 1.002 1.603 2.184 -0.9087 1.0981 -2.6923 193MeOH Me1 577 0.524 0.831 1.652 -0.1607 -0.1363 0.0206 193MeOH O2 578 0.537 0.748 1.546 0.1326 -0.0332 -0.0245 193MeOH H3 579 0.596 0.671 1.570 2.8225 1.8491 -0.0359 194MeOH Me1 580 1.803 1.520 1.284 0.0450 -0.0340 0.2503 194MeOH O2 581 1.681 1.553 1.337 0.0916 0.1808 0.2251 194MeOH H3 582 1.698 1.645 1.371 0.7422 0.1050 0.1381 195MeOH Me1 583 1.922 0.663 2.074 0.0439 0.1829 0.3080 195MeOH O2 584 1.800 0.671 2.135 -0.0858 0.0773 0.0597 195MeOH H3 585 1.730 0.716 2.080 -0.2204 3.4117 2.7029 196MeOH Me1 586 0.946 1.448 1.682 -0.2944 -0.8191 0.3745 196MeOH O2 587 1.061 1.417 1.616 -0.1420 0.8878 -0.1899 196MeOH H3 588 1.046 1.338 1.557 -0.3264 1.5214 -1.0070 197MeOH Me1 589 0.870 1.232 1.386 0.2249 0.6216 0.3633 197MeOH O2 590 0.976 1.194 1.463 0.2863 0.3237 0.1368 197MeOH H3 591 0.997 1.097 1.454 -0.6647 0.1742 -0.6623 198MeOH Me1 592 0.960 2.210 0.074 -0.1538 -0.0605 0.0578 198MeOH O2 593 1.056 2.257 -0.011 0.1489 0.0969 0.4798 198MeOH H3 594 1.098 2.336 0.035 -1.8065 1.0004 0.8282 199MeOH Me1 595 1.556 1.631 2.024 0.2576 0.2153 -0.0792 199MeOH O2 596 1.469 1.633 1.919 0.6523 -0.0111 -0.4173 199MeOH H3 597 1.421 1.721 1.909 -0.5493 -0.5322 0.4678 200MeOH Me1 598 2.447 0.237 1.809 -0.5452 0.3622 -0.2148 200MeOH O2 599 2.543 0.333 1.811 -0.0102 -0.1667 -0.1202 200MeOH H3 600 2.557 0.365 1.905 1.1435 -3.5805 1.0323 201MeOH Me1 601 1.473 2.104 0.695 -0.1721 0.5716 -0.0970 201MeOH O2 602 1.586 2.172 0.730 0.1970 -0.0308 -0.0821 201MeOH H3 603 1.605 2.154 0.826 1.3396 3.7489 0.5607 202MeOH Me1 604 1.786 0.506 1.455 0.8288 -0.6304 -0.1471 202MeOH O2 605 1.698 0.415 1.505 0.2093 -0.0779 -0.2096 202MeOH H3 606 1.747 0.333 1.536 -0.5956 -0.9078 -1.0825 203MeOH Me1 607 2.045 0.387 1.692 0.0617 -0.7828 -0.7324 203MeOH O2 608 1.917 0.361 1.729 0.1921 -0.4748 -0.0460 203MeOH H3 609 1.926 0.324 1.821 1.3380 -2.1075 -0.7708 204MeOH Me1 610 0.019 0.432 1.407 -0.4633 -0.0431 0.0108 204MeOH O2 611 -0.050 0.353 1.493 -0.3568 0.0661 0.1955 204MeOH H3 612 -0.033 0.379 1.588 0.5737 -0.4120 0.1765 205MeOH Me1 613 2.523 1.263 0.438 -0.4712 0.1396 -0.0655 205MeOH O2 614 2.430 1.202 0.516 -0.1403 -0.1360 0.1165 205MeOH H3 615 2.446 1.239 0.607 1.8787 1.1105 -0.6897 206MeOH Me1 616 2.450 1.027 1.803 0.3108 -0.1001 -0.1125 206MeOH O2 617 2.478 0.909 1.866 -0.3229 -0.1509 0.0786 206MeOH H3 618 2.452 0.827 1.816 1.4813 -0.1268 -0.9719 207MeOH Me1 619 0.082 2.172 1.536 0.2419 0.2166 -0.0583 207MeOH O2 620 0.204 2.197 1.592 0.1418 0.4573 0.0523 207MeOH H3 621 0.267 2.235 1.524 1.2037 2.4750 2.0648 208MeOH Me1 622 1.370 1.652 0.124 0.1996 -0.1625 0.5415 208MeOH O2 623 1.432 1.670 0.243 -0.1058 -0.2883 0.7220 208MeOH H3 624 1.506 1.605 0.259 0.1996 0.3219 1.8874 209MeOH Me1 625 1.742 0.071 0.025 -0.0212 0.6700 0.2604 209MeOH O2 626 1.730 0.060 0.159 0.4898 -0.0492 0.2528 209MeOH H3 627 1.821 0.043 0.198 -0.7205 -1.8165 2.6300 210MeOH Me1 628 0.821 0.619 1.980 -0.5687 -0.3021 0.0238 210MeOH O2 629 0.718 0.698 1.940 -0.4501 -0.4121 -0.4965 210MeOH H3 630 0.650 0.638 1.898 -0.0953 0.0392 -1.7601 211MeOH Me1 631 0.412 1.608 1.132 0.5445 0.2330 -0.2793 211MeOH O2 632 0.427 1.620 1.267 0.2117 0.2922 -0.2475 211MeOH H3 633 0.338 1.658 1.293 -0.0910 -0.5558 -0.0362 212MeOH Me1 634 1.688 2.135 1.080 -0.2586 0.8003 -0.0341 212MeOH O2 635 1.572 2.116 1.012 -0.3061 -0.4270 0.3695 212MeOH H3 636 1.560 2.016 1.006 -0.9464 -0.3004 -0.8805 213MeOH Me1 637 2.337 2.201 1.194 -0.2750 -0.2653 0.4432 213MeOH O2 638 2.342 2.102 1.101 -0.2576 0.0912 0.0615 213MeOH H3 639 2.436 2.103 1.067 -0.5289 -0.2766 -0.7465 214MeOH Me1 640 2.220 1.522 0.753 0.2834 -0.0961 0.3704 214MeOH O2 641 2.289 1.634 0.720 -0.2135 -0.1318 -0.8022 214MeOH H3 642 2.380 1.600 0.695 -0.5369 -0.5540 -1.4398 215MeOH Me1 643 0.162 0.223 0.653 -0.0889 0.2045 -0.2415 215MeOH O2 644 0.077 0.117 0.647 -0.0643 0.1932 -0.3957 215MeOH H3 645 0.051 0.096 0.742 1.5975 1.5287 0.4147 216MeOH Me1 646 1.750 1.900 1.866 0.1900 -0.4675 0.0613 216MeOH O2 647 1.747 2.028 1.913 -0.3240 -0.3203 -0.3655 216MeOH H3 648 1.828 2.081 1.892 1.0874 -1.7207 1.2272 217MeOH Me1 649 1.292 1.856 2.246 -0.4343 0.3070 0.0561 217MeOH O2 650 1.177 1.805 2.298 0.1587 -0.2797 0.8177 217MeOH H3 651 1.158 1.724 2.243 -0.2610 1.1944 -1.3311 218MeOH Me1 652 -0.618 1.539 3.074 0.1745 0.2305 -0.1266 218MeOH O2 653 -0.525 1.464 3.137 -0.3064 -0.3479 -0.1046 218MeOH H3 654 -0.536 1.485 3.234 0.0098 0.9142 -0.3299 219MeOH Me1 655 1.008 2.388 3.459 0.2439 0.6345 0.1962 219MeOH O2 656 1.098 2.297 3.504 0.1000 0.3634 -0.0699 219MeOH H3 657 1.063 2.239 3.578 3.0227 -2.2558 -0.5570 220MeOH Me1 658 0.188 1.475 2.270 -0.1386 -0.1902 -0.5097 220MeOH O2 659 0.054 1.458 2.250 -0.0657 -0.7819 -0.5148 220MeOH H3 660 0.027 1.397 2.324 0.6785 1.9017 2.1929 221MeOH Me1 661 0.081 2.042 3.553 -0.2802 0.2074 -0.0885 221MeOH O2 662 0.147 2.146 3.612 0.0374 0.0567 -0.1781 221MeOH H3 663 0.178 2.106 3.699 -0.1033 -0.1440 -0.2174 222MeOH Me1 664 0.378 3.519 2.536 -0.2158 -0.1782 0.3658 222MeOH O2 665 0.450 3.557 2.427 -0.2274 -0.2382 0.3372 222MeOH H3 666 0.499 3.477 2.393 -3.8314 -2.8941 0.7751 223MeOH Me1 667 0.836 1.799 3.922 -0.6444 -0.1500 -0.4379 223MeOH O2 668 0.749 1.825 4.024 0.0762 -0.1670 0.1876 223MeOH H3 669 0.662 1.785 3.996 0.8100 -1.4686 -0.3324 224MeOH Me1 670 -0.206 3.534 3.267 0.4048 -0.2506 -0.2489 224MeOH O2 671 -0.184 3.483 3.391 -0.0225 -0.3335 -0.2041 224MeOH H3 672 -0.087 3.459 3.395 -0.5271 -2.3405 1.8369 225MeOH Me1 673 -0.643 2.344 2.327 0.2724 -0.0852 0.3895 225MeOH O2 674 -0.562 2.420 2.249 0.0861 -0.3684 -0.0873 225MeOH H3 675 -0.526 2.488 2.313 0.7791 -0.1173 -0.7234 226MeOH Me1 676 0.864 2.515 4.120 0.8260 -0.4674 -0.0472 226MeOH O2 677 0.874 2.476 3.990 0.2015 -0.0166 -0.2349 226MeOH H3 678 0.903 2.557 3.938 0.5776 0.1716 0.2620 227MeOH Me1 679 1.359 2.722 2.396 -0.3008 0.0203 -0.0451 227MeOH O2 680 1.252 2.805 2.389 0.2101 0.6583 -0.3738 227MeOH H3 681 1.263 2.883 2.451 -1.0826 0.3645 0.2515 228MeOH Me1 682 1.605 2.296 2.900 -0.0630 0.1732 -0.0367 228MeOH O2 683 1.564 2.426 2.904 -0.0987 0.1335 0.9436 228MeOH H3 684 1.470 2.446 2.932 0.1073 1.9929 0.4427 229MeOH Me1 685 0.454 2.962 3.378 -0.3811 -0.7968 0.1173 229MeOH O2 686 0.391 3.003 3.491 -0.1919 -0.2232 0.0197 229MeOH H3 687 0.371 2.929 3.555 0.3556 -1.2882 -0.9966 230MeOH Me1 688 0.441 3.504 3.239 0.2899 -0.3876 -0.1107 230MeOH O2 689 0.446 3.435 3.122 0.1432 -0.0184 -0.3370 230MeOH H3 690 0.545 3.427 3.115 0.3079 0.9012 0.7473 231MeOH Me1 691 1.637 2.064 2.226 -0.2790 -0.6246 0.5585 231MeOH O2 692 1.585 2.140 2.126 0.5107 -0.5873 0.1620 231MeOH H3 693 1.646 2.133 2.048 -0.4137 -0.4116 -0.5932 232MeOH Me1 694 1.679 1.726 4.202 -0.2677 0.0814 0.2597 232MeOH O2 695 1.733 1.608 4.161 0.2522 0.3402 0.1875 232MeOH H3 696 1.828 1.599 4.190 -0.1601 -0.0463 1.5215 233MeOH Me1 697 -0.439 1.230 2.901 0.4670 -0.2298 0.3455 233MeOH O2 698 -0.420 1.362 2.928 -0.4123 -0.0882 0.3026 233MeOH H3 699 -0.458 1.380 3.019 -0.7483 -0.3682 0.2212 234MeOH Me1 700 -0.670 1.227 3.464 0.1306 -0.0334 -0.1631 234MeOH O2 701 -0.596 1.300 3.551 0.3631 -0.3064 -0.1330 234MeOH H3 702 -0.628 1.271 3.641 -2.9265 -0.4789 -1.2384 235MeOH Me1 703 0.964 3.631 2.730 -0.0847 0.3611 -0.5606 235MeOH O2 704 0.875 3.628 2.833 0.7866 -0.3806 0.1827 235MeOH H3 705 0.822 3.543 2.838 -2.8609 1.7832 2.3860 236MeOH Me1 706 0.643 2.415 2.274 0.1635 0.2237 0.1422 236MeOH O2 707 0.651 2.452 2.405 0.0526 -0.0195 0.2176 236MeOH H3 708 0.614 2.373 2.454 1.8625 -1.6304 -0.8487 237MeOH Me1 709 0.346 2.147 2.818 -0.2362 -0.0731 0.2126 237MeOH O2 710 0.350 2.089 2.694 0.2615 0.0687 0.1630 237MeOH H3 711 0.338 1.992 2.710 0.5943 0.1340 0.8673 238MeOH Me1 712 1.430 2.992 3.920 -0.6613 0.1300 0.0733 238MeOH O2 713 1.447 3.126 3.926 0.0380 0.0662 -0.3370 238MeOH H3 714 1.504 3.147 4.005 -0.7921 0.0116 0.2952 239MeOH Me1 715 0.792 1.956 3.090 0.1164 0.2089 0.3102 239MeOH O2 716 0.716 1.930 3.199 -0.5243 0.2603 -0.1133 239MeOH H3 717 0.712 2.014 3.253 0.7455 0.3851 -0.1800 240MeOH Me1 718 1.048 2.825 2.684 -0.5065 -0.6549 -0.3059 240MeOH O2 719 0.965 2.830 2.792 0.3340 0.6156 0.3018 240MeOH H3 720 0.869 2.820 2.767 0.8576 -0.9019 -1.2848 241MeOH Me1 721 -0.455 3.241 3.990 -0.2707 0.0711 -0.8166 241MeOH O2 722 -0.417 3.319 3.885 -0.3615 0.1686 -0.7772 241MeOH H3 723 -0.495 3.362 3.839 -0.0948 2.2080 0.5440 242MeOH Me1 724 0.113 2.033 3.185 0.1823 -0.0525 0.3827 242MeOH O2 725 0.068 1.905 3.196 -0.1664 0.0564 0.2230 242MeOH H3 726 0.145 1.847 3.223 1.5290 0.7394 -2.6928 243MeOH Me1 727 1.046 2.374 2.233 0.2734 -0.0990 -0.1216 243MeOH O2 728 1.080 2.253 2.183 0.3354 -0.5771 1.0355 243MeOH H3 729 1.180 2.249 2.181 0.3777 0.4392 0.2882 244MeOH Me1 730 0.996 2.038 2.499 -0.1751 0.0781 -0.5422 244MeOH O2 731 1.032 1.907 2.504 0.0094 0.1544 0.3672 244MeOH H3 732 1.104 1.890 2.436 0.6566 3.4644 0.0595 245MeOH Me1 733 -0.151 2.124 2.287 -0.7596 0.0796 0.2607 245MeOH O2 734 -0.251 2.046 2.335 -0.5386 -0.1737 0.3126 245MeOH H3 735 -0.241 1.955 2.296 0.8055 0.3718 -0.6772 246MeOH Me1 736 -0.347 2.454 3.469 0.3468 -0.0071 0.0045 246MeOH O2 737 -0.440 2.387 3.543 0.4120 -0.0863 0.0148 246MeOH H3 738 -0.461 2.297 3.507 -0.4936 -0.4063 1.2706 247MeOH Me1 739 0.402 2.105 3.433 -0.1086 0.0025 0.0467 247MeOH O2 740 0.481 2.204 3.384 -0.3792 0.3894 0.3773 247MeOH H3 741 0.433 2.232 3.300 0.3687 -0.2485 -0.2843 248MeOH Me1 742 -0.508 2.978 3.628 -0.2880 0.2125 0.0063 248MeOH O2 743 -0.610 2.925 3.556 0.1937 -0.2782 -0.3153 248MeOH H3 744 -0.690 2.933 3.614 -0.4299 0.0124 -1.1929 249MeOH Me1 745 -0.159 1.705 2.184 0.2657 0.3824 0.5963 249MeOH O2 746 -0.259 1.792 2.217 -0.1389 0.1027 0.1074 249MeOH H3 747 -0.352 1.757 2.214 0.2562 -1.4113 2.5497 250MeOH Me1 748 1.684 3.319 3.988 0.0978 0.2689 -0.1914 250MeOH O2 749 1.647 3.219 4.073 0.6982 -0.0322 -0.2748 250MeOH H3 750 1.724 3.209 4.136 0.2191 2.7642 0.9376 251MeOH Me1 751 -0.762 2.152 3.626 -0.1501 0.0725 0.5916 251MeOH O2 752 -0.703 2.048 3.562 -0.3657 0.2310 0.1290 251MeOH H3 753 -0.696 2.060 3.463 -0.7475 -0.7077 -0.0223 252MeOH Me1 754 0.965 2.534 2.918 -0.1683 -0.0227 0.1108 252MeOH O2 755 0.993 2.648 2.988 0.3211 -0.1201 0.0781 252MeOH H3 756 1.005 2.727 2.928 2.5870 -1.7485 -1.8021 253MeOH Me1 757 1.243 2.397 2.661 -0.6309 -0.3558 -0.3784 253MeOH O2 758 1.287 2.378 2.788 0.7976 0.1576 -0.7771 253MeOH H3 759 1.284 2.278 2.801 2.8255 0.3089 1.7625 254MeOH Me1 760 -0.258 2.167 3.034 -0.0775 0.8783 0.0345 254MeOH O2 761 -0.390 2.144 3.015 0.0186 -0.0341 0.4286 254MeOH H3 762 -0.402 2.056 2.968 0.7621 -0.9277 1.8690 255MeOH Me1 763 1.170 3.192 3.357 0.1367 -0.0351 -0.0915 255MeOH O2 764 1.120 3.316 3.334 -0.1822 -0.1613 -0.0812 255MeOH H3 765 1.166 3.364 3.259 2.8746 -1.0792 1.0977 256MeOH Me1 766 0.220 2.366 2.255 -0.3868 0.3312 0.9565 256MeOH O2 767 0.225 2.234 2.286 -0.4221 0.1651 0.2748 256MeOH H3 768 0.203 2.223 2.383 1.2251 1.6488 0.8766 257MeOH Me1 769 0.846 1.586 2.698 -0.3818 0.0524 0.1985 257MeOH O2 770 0.735 1.526 2.648 -0.0070 -0.0382 -0.5481 257MeOH H3 771 0.746 1.478 2.561 -0.5152 0.2207 -0.7596 258MeOH Me1 772 -0.818 2.133 2.555 -0.4100 -0.0556 -0.1992 258MeOH O2 773 -0.948 2.165 2.579 -0.4179 -0.2653 0.0485 258MeOH H3 774 -0.964 2.264 2.579 -0.5573 -0.2879 0.1697 259MeOH Me1 775 0.297 2.633 3.352 -0.0935 -0.2585 0.0257 259MeOH O2 776 0.244 2.722 3.264 0.3148 0.0300 0.0703 259MeOH H3 777 0.156 2.755 3.297 -0.7739 -1.2479 -1.3664 260MeOH Me1 778 1.566 3.397 2.150 0.8573 -0.4232 0.7138 260MeOH O2 779 1.471 3.300 2.151 0.1364 0.2541 0.0413 260MeOH H3 780 1.488 3.230 2.082 -2.0587 -1.1457 0.8153 261MeOH Me1 781 -0.796 3.638 2.633 0.2480 0.0428 -0.0732 261MeOH O2 782 -0.760 3.612 2.761 -0.0620 -0.3117 -0.0568 261MeOH H3 783 -0.660 3.609 2.758 -0.1041 -1.2261 -1.1163 262MeOH Me1 784 1.236 2.271 3.914 0.3638 -0.1737 0.3159 262MeOH O2 785 1.199 2.164 3.988 0.4398 -0.5814 -0.2281 262MeOH H3 786 1.132 2.190 4.058 1.2348 -0.7706 0.6255 263MeOH Me1 787 1.415 1.936 2.554 0.2061 0.2414 -0.5202 263MeOH O2 788 1.499 1.951 2.660 0.1698 -0.2986 -0.4105 263MeOH H3 789 1.560 2.026 2.634 -0.6419 0.6608 0.3380 264MeOH Me1 790 -0.321 2.590 2.822 -0.0453 -0.6404 0.2376 264MeOH O2 791 -0.209 2.658 2.858 -0.0373 -0.4915 -0.0647 264MeOH H3 792 -0.196 2.730 2.790 -4.2224 -0.0619 -0.6358 265MeOH Me1 793 0.132 1.761 3.775 0.4789 -1.0906 0.6368 265MeOH O2 794 0.220 1.735 3.675 -0.1630 0.2993 -0.3215 265MeOH H3 795 0.222 1.635 3.684 1.2740 0.4267 1.1576 266MeOH Me1 796 0.123 3.132 4.150 0.3718 -0.0002 0.4418 266MeOH O2 797 0.225 3.216 4.120 0.2149 -0.0870 -0.3496 266MeOH H3 798 0.209 3.294 4.181 -0.5644 0.2741 -0.9859 267MeOH Me1 799 0.265 3.360 2.846 0.0582 -0.1812 0.0790 267MeOH O2 800 0.291 3.282 2.955 -0.0925 0.0698 0.2933 267MeOH H3 801 0.346 3.338 3.017 0.6914 0.8581 -1.0778 268MeOH Me1 802 1.083 2.933 4.206 0.3321 -0.0303 0.3147 268MeOH O2 803 1.179 2.934 4.303 0.6251 0.3213 0.0216 268MeOH H3 804 1.135 2.887 4.379 1.5442 -0.1397 0.2817 269MeOH Me1 805 -0.188 1.577 3.659 0.0090 -0.0988 -0.0240 269MeOH O2 806 -0.262 1.691 3.662 -0.1270 -0.1790 -0.3568 269MeOH H3 807 -0.351 1.674 3.704 -0.0577 1.0644 0.3285 270MeOH Me1 808 1.360 2.607 3.323 -0.2685 0.7590 -0.1432 270MeOH O2 809 1.430 2.629 3.209 -0.4059 -0.3445 -0.4548 270MeOH H3 810 1.399 2.558 3.146 0.9481 -0.1118 -1.4572 271MeOH Me1 811 1.651 2.872 2.626 0.5268 0.0835 0.2245 271MeOH O2 812 1.651 2.762 2.705 -0.3126 0.0586 0.2027 271MeOH H3 813 1.718 2.780 2.777 -0.2747 0.1511 0.1441 272MeOH Me1 814 0.823 3.560 2.351 -0.2029 0.0038 0.0291 272MeOH O2 815 0.839 3.680 2.414 -0.0341 -0.1015 0.1857 272MeOH H3 816 0.761 3.689 2.475 -0.6071 -0.9984 -0.3842 273MeOH Me1 817 -0.585 2.844 2.633 -0.6224 -0.0194 -0.3519 273MeOH O2 818 -0.603 2.727 2.566 0.1988 -0.1197 -0.4113 273MeOH H3 819 -0.525 2.713 2.506 -0.9019 -1.0072 -1.7117 274MeOH Me1 820 0.619 1.264 3.831 0.2627 -0.7761 -0.3368 274MeOH O2 821 0.650 1.396 3.826 0.0533 -0.7068 0.1769 274MeOH H3 822 0.655 1.418 3.728 1.7546 1.2711 0.6475 275MeOH Me1 823 0.272 2.234 4.192 0.3986 -0.1323 0.1716 275MeOH O2 824 0.327 2.265 4.313 -0.2236 0.5850 0.2763 275MeOH H3 825 0.396 2.335 4.299 -0.1082 0.7451 1.5265 276MeOH Me1 826 -0.585 3.594 3.228 -0.2750 -0.3207 0.0261 276MeOH O2 827 -0.721 3.601 3.224 -0.2693 -0.3096 -0.1632 276MeOH H3 828 -0.743 3.667 3.152 -0.3319 -0.1452 0.0039 277MeOH Me1 829 -0.144 2.322 3.839 -0.7174 -0.0518 0.2740 277MeOH O2 830 -0.228 2.402 3.908 -0.0714 0.9457 -0.0788 277MeOH H3 831 -0.295 2.428 3.839 -2.2133 -2.4064 0.5486 278MeOH Me1 832 0.999 2.054 3.705 0.5301 -0.0729 -0.0059 278MeOH O2 833 0.973 2.187 3.715 0.1049 -0.1773 0.3327 278MeOH H3 834 0.917 2.203 3.796 0.2741 -0.0711 0.4290 279MeOH Me1 835 -0.139 2.786 2.234 -0.0231 -0.1976 -0.1031 279MeOH O2 836 -0.262 2.732 2.214 -0.1512 0.0964 -0.1108 279MeOH H3 837 -0.335 2.799 2.201 -0.9575 -0.4697 1.2293 280MeOH Me1 838 1.075 1.643 3.176 0.6344 0.0249 0.2121 280MeOH O2 839 1.170 1.672 3.083 0.2389 -0.2399 -0.2755 280MeOH H3 840 1.246 1.613 3.112 0.3510 -0.0044 -0.0960 281MeOH Me1 841 1.106 1.470 2.490 0.6115 -0.3609 0.1165 281MeOH O2 842 1.072 1.398 2.380 0.2227 -0.3410 0.2224 281MeOH H3 843 1.118 1.437 2.301 -1.0887 2.4400 0.6916 282MeOH Me1 844 1.615 2.980 3.620 0.3947 0.4735 -0.2135 282MeOH O2 845 1.738 2.967 3.676 0.3534 0.0638 -0.2107 282MeOH H3 846 1.730 2.932 3.769 -1.2541 0.7874 -0.0443 283MeOH Me1 847 -0.786 3.302 3.297 0.2093 0.5677 0.3324 283MeOH O2 848 -0.833 3.360 3.183 -0.4891 -0.1020 0.2728 283MeOH H3 849 -0.809 3.456 3.196 -0.2687 -0.1045 -0.0902 284MeOH Me1 850 0.526 3.202 3.955 -0.7820 0.3673 0.0334 284MeOH O2 851 0.453 3.098 4.003 -0.1453 0.1325 0.5001 284MeOH H3 852 0.379 3.140 4.056 0.4334 0.7258 0.8585 285MeOH Me1 853 0.165 1.366 3.770 1.0385 -0.1399 0.3577 285MeOH O2 854 0.149 1.450 3.664 0.5135 -0.0124 0.5343 285MeOH H3 855 0.192 1.421 3.578 -0.8463 4.4820 -1.9823 286MeOH Me1 856 0.269 2.355 3.109 0.0673 0.2853 0.7478 286MeOH O2 857 0.349 2.254 3.151 -0.0414 -0.2217 -0.2315 286MeOH H3 858 0.434 2.261 3.098 1.1826 -0.3792 1.6327 287MeOH Me1 859 0.876 3.395 3.583 0.1076 -0.5682 0.4528 287MeOH O2 860 0.916 3.292 3.503 -0.3865 0.1490 -0.7356 287MeOH H3 861 0.994 3.326 3.451 -0.1379 1.9424 0.7076 288MeOH Me1 862 -0.805 1.778 2.618 -0.3637 0.4734 -0.0217 288MeOH O2 863 -0.669 1.772 2.605 -0.3641 0.3441 0.0319 288MeOH H3 864 -0.635 1.841 2.669 3.4250 -0.4244 -0.8966 289MeOH Me1 865 -0.758 2.691 2.249 0.0202 -0.1451 0.7021 289MeOH O2 866 -0.698 2.813 2.255 -0.5000 0.1713 -0.2372 289MeOH H3 867 -0.765 2.886 2.272 0.6788 1.6970 -1.7596 290MeOH Me1 868 -0.790 1.862 3.833 0.2210 -0.1377 -0.5886 290MeOH O2 869 -0.676 1.851 3.760 0.4346 0.4008 -0.3363 290MeOH H3 870 -0.661 1.929 3.699 -0.5660 0.9153 0.0668 291MeOH Me1 871 1.351 3.514 4.108 0.3848 0.1708 0.2758 291MeOH O2 872 1.229 3.570 4.091 0.3816 -0.0662 -0.5654 291MeOH H3 873 1.191 3.596 4.181 -0.0248 -0.7641 -0.5298 292MeOH Me1 874 -0.115 3.555 2.606 -0.2653 0.1893 0.1484 292MeOH O2 875 0.002 3.605 2.558 -0.2161 -0.0990 -0.0329 292MeOH H3 876 0.025 3.679 2.621 -2.7976 0.8096 -0.0280 293MeOH Me1 877 -0.075 1.246 3.304 -0.0954 -0.1615 -0.9324 293MeOH O2 878 0.054 1.243 3.261 0.5016 0.6784 0.7058 293MeOH H3 879 0.054 1.282 3.169 -0.9236 0.7847 0.7323 294MeOH Me1 880 0.051 3.569 3.047 -0.3892 -0.0115 -0.2427 294MeOH O2 881 -0.025 3.650 2.968 0.0051 0.2938 -0.3097 294MeOH H3 882 -0.111 3.600 2.959 -0.3159 0.4818 1.3449 295MeOH Me1 883 -0.463 1.859 4.072 0.1832 -0.1882 -0.2421 295MeOH O2 884 -0.383 1.778 3.997 0.1002 -0.3274 -0.1826 295MeOH H3 885 -0.440 1.705 3.959 0.6454 -0.3703 -0.9412 296MeOH Me1 886 -0.759 2.949 3.993 0.1070 0.4762 0.5956 296MeOH O2 887 -0.824 2.850 3.927 0.9699 0.3467 -0.0814 296MeOH H3 888 -0.851 2.778 3.991 0.3692 1.8725 1.4541 297MeOH Me1 889 0.098 2.977 3.409 -0.1267 -0.5104 -0.0067 297MeOH O2 890 0.042 2.854 3.389 -0.7189 -0.2724 0.1680 297MeOH H3 891 -0.051 2.854 3.427 -0.8807 1.1428 -0.1707 298MeOH Me1 892 -0.722 1.882 3.218 0.9144 -0.1740 0.3375 298MeOH O2 893 -0.724 1.997 3.290 0.1306 -0.3848 0.6628 298MeOH H3 894 -0.812 2.044 3.289 1.2812 1.9039 -1.4203 299MeOH Me1 895 -0.354 2.500 2.432 -0.1702 0.3480 -0.5038 299MeOH O2 896 -0.426 2.612 2.402 -0.6165 0.1036 -0.3527 299MeOH H3 897 -0.370 2.673 2.346 0.2431 -0.6758 -0.3747 300MeOH Me1 898 1.431 1.346 3.523 0.1675 0.2922 0.8053 300MeOH O2 899 1.493 1.426 3.432 0.0384 -0.2945 0.2005 300MeOH H3 900 1.558 1.482 3.482 1.0950 0.0368 -1.4563 301MeOH Me1 901 -0.033 1.643 2.557 0.1293 -0.6393 -0.6649 301MeOH O2 902 -0.035 1.777 2.535 -0.6133 -0.4805 0.3240 301MeOH H3 903 0.023 1.818 2.605 2.0824 -0.4889 -1.7365 302MeOH Me1 904 1.403 1.979 3.064 0.2351 0.2648 0.5280 302MeOH O2 905 1.388 1.973 3.199 -0.3681 -0.4620 0.4371 302MeOH H3 906 1.297 1.995 3.234 -0.4132 -0.4863 0.3379 303MeOH Me1 907 1.185 3.619 3.458 0.2547 -0.1539 -0.3249 303MeOH O2 908 1.082 3.705 3.476 0.1318 -0.2846 -0.4009 303MeOH H3 909 1.018 3.679 3.404 1.0980 0.0656 -1.4173 304MeOH Me1 910 0.721 2.192 4.013 0.5022 0.1327 -0.0942 304MeOH O2 911 0.826 2.219 3.931 0.1607 0.2020 -0.5113 304MeOH H3 912 0.855 2.315 3.936 -2.1857 1.0848 -2.2068 305MeOH Me1 913 0.740 3.027 3.604 -0.1026 -0.5214 0.1524 305MeOH O2 914 0.849 3.045 3.525 -0.4298 0.2688 -0.1342 305MeOH H3 915 0.869 3.142 3.515 -0.4047 0.1375 -1.6351 306MeOH Me1 916 1.322 2.661 3.946 -0.0449 0.1591 0.0756 306MeOH O2 917 1.342 2.696 3.817 0.2834 0.6393 0.2563 306MeOH H3 918 1.425 2.647 3.788 -1.2944 -0.9552 -1.9714 307MeOH Me1 919 0.492 3.088 3.042 0.1452 -0.0379 -0.3054 307MeOH O2 920 0.627 3.074 3.052 0.0801 -0.2409 0.3045 307MeOH H3 921 0.659 2.984 3.024 -1.8767 -1.1876 0.9538 308MeOH Me1 922 -0.305 1.401 2.616 -0.0210 0.0086 0.9083 308MeOH O2 923 -0.258 1.298 2.539 -0.4115 0.2827 0.2938 308MeOH H3 924 -0.340 1.245 2.514 0.4761 -1.0531 0.1182 309MeOH Me1 925 -0.173 3.191 3.173 -0.3349 0.6128 0.1915 309MeOH O2 926 -0.212 3.236 3.051 -0.2270 -0.7301 -0.3593 309MeOH H3 927 -0.144 3.222 2.980 0.4551 -1.2878 0.3860 310MeOH Me1 928 0.269 2.754 2.918 -0.5693 0.0083 -0.2323 310MeOH O2 929 0.330 2.813 3.024 0.1566 -0.0278 -0.6171 310MeOH H3 930 0.292 2.772 3.107 -0.8097 2.3943 0.2566 311MeOH Me1 931 -0.103 3.553 3.713 0.3466 0.2113 -0.5328 311MeOH O2 932 -0.017 3.468 3.776 -0.0259 0.2177 -0.0108 311MeOH H3 933 -0.063 3.388 3.815 -2.2871 -0.1048 -3.0114 312MeOH Me1 934 -0.372 3.516 2.896 0.5710 0.2130 -0.1287 312MeOH O2 935 -0.260 3.514 2.974 0.2561 -0.3475 0.3136 312MeOH H3 936 -0.258 3.427 3.023 -2.3472 0.9282 2.9880 313MeOH Me1 937 1.206 2.345 3.098 -0.9295 0.1540 -0.1310 313MeOH O2 938 1.294 2.430 3.039 0.1409 -0.4886 0.5178 313MeOH H3 939 1.291 2.400 2.944 -0.9993 0.0143 0.3845 314MeOH Me1 940 1.372 3.092 2.586 -0.2293 -0.6367 0.8652 314MeOH O2 941 1.285 3.035 2.498 0.2886 0.1075 -0.1542 314MeOH H3 942 1.296 3.080 2.410 1.5704 2.3046 1.0379 315MeOH Me1 943 1.394 2.224 3.616 0.6898 0.1571 -0.2664 315MeOH O2 944 1.351 2.337 3.555 0.2851 0.2054 0.1024 315MeOH H3 945 1.254 2.336 3.532 0.0785 0.4645 0.9520 316MeOH Me1 946 1.214 3.561 3.061 0.3272 0.0818 -0.1308 316MeOH O2 947 1.197 3.429 3.090 0.3142 0.1653 0.2423 316MeOH H3 948 1.187 3.388 3.000 0.0273 1.1523 -0.1874 317MeOH Me1 949 0.413 2.232 3.740 1.0035 0.3517 0.2314 317MeOH O2 950 0.362 2.136 3.821 0.5143 0.1860 -0.2644 317MeOH H3 951 0.411 2.053 3.794 1.6006 0.1538 1.6268 318MeOH Me1 952 1.206 3.304 2.318 -0.0423 -0.0005 0.0274 318MeOH O2 953 1.299 3.206 2.306 0.0186 0.0029 0.4400 318MeOH H3 954 1.367 3.249 2.246 -1.3124 0.3629 -0.8843 319MeOH Me1 955 0.635 2.694 3.129 0.1794 0.2356 -0.1146 319MeOH O2 956 0.610 2.782 3.029 -0.2415 0.0807 -0.1494 319MeOH H3 957 0.519 2.821 3.044 0.7642 1.7024 2.4123 320MeOH Me1 958 -0.474 1.644 3.426 0.1490 -0.4514 -0.5476 320MeOH O2 959 -0.500 1.516 3.388 -0.1401 -0.5439 -0.0297 320MeOH H3 960 -0.550 1.465 3.459 0.4060 -0.3497 0.5024 321MeOH Me1 961 0.157 3.186 2.441 -0.2734 -0.7873 0.3285 321MeOH O2 962 0.058 3.105 2.395 0.0005 -0.1780 -1.4017 321MeOH H3 963 0.082 3.088 2.299 -1.0089 1.7547 -2.0448 322MeOH Me1 964 1.652 2.527 3.608 -0.3756 -0.5541 0.0853 322MeOH O2 965 1.533 2.507 3.672 -0.0804 0.3250 0.9293 322MeOH H3 966 1.487 2.437 3.617 0.7382 1.9866 -2.0904 323MeOH Me1 967 0.183 1.906 2.187 0.1893 0.0287 0.1344 323MeOH O2 968 0.132 2.027 2.149 -0.4604 -0.1640 0.3689 323MeOH H3 969 0.175 2.103 2.197 1.4658 -0.7775 -0.2588 324MeOH Me1 970 -0.423 3.303 3.474 0.3433 -0.2121 0.0867 324MeOH O2 971 -0.422 3.432 3.518 -0.3505 0.0799 -0.7218 324MeOH H3 972 -0.324 3.446 3.504 -0.0596 -0.8948 0.1679 325MeOH Me1 973 1.468 1.555 2.581 -0.1572 -0.9329 -0.2846 325MeOH O2 974 1.450 1.503 2.705 -0.4508 0.3245 0.2174 325MeOH H3 975 1.500 1.555 2.774 -2.2150 0.8087 1.2011 326MeOH Me1 976 0.468 2.821 3.734 -0.5097 -0.3949 0.3238 326MeOH O2 977 0.350 2.827 3.666 -0.1467 0.5472 -0.2378 326MeOH H3 978 0.309 2.737 3.682 0.8232 0.0869 -0.2753 327MeOH Me1 979 1.557 3.283 2.879 0.1990 -0.4740 -0.3144 327MeOH O2 980 1.472 3.377 2.929 0.7620 -0.4151 0.5394 327MeOH H3 981 1.448 3.338 3.019 -1.8860 3.4302 1.7423 328MeOH Me1 982 1.071 1.382 3.510 -0.5000 0.0726 -0.4766 328MeOH O2 983 0.969 1.390 3.600 -0.2821 -0.2624 -0.1945 328MeOH H3 984 1.008 1.343 3.679 -1.4636 3.1432 2.7013 329MeOH Me1 985 0.753 1.318 3.008 0.0936 -0.3415 -0.1716 329MeOH O2 986 0.889 1.306 3.004 0.2214 0.9818 -0.2331 329MeOH H3 987 0.911 1.260 2.918 -0.5223 0.2006 -0.0254 330MeOH Me1 988 0.547 1.659 3.102 0.1565 0.4404 0.1998 330MeOH O2 989 0.517 1.748 3.201 0.2473 0.3864 0.2759 330MeOH H3 990 0.592 1.815 3.199 -0.7596 1.5747 1.0128 331MeOH Me1 991 -0.658 2.019 2.898 -0.7180 0.3512 0.8173 331MeOH O2 992 -0.609 1.965 2.784 -0.0346 0.3863 1.0890 331MeOH H3 993 -0.524 2.014 2.764 -0.0185 -0.1683 -0.3640 332MeOH Me1 994 1.319 3.482 2.669 -0.6508 -0.1125 0.4135 332MeOH O2 995 1.402 3.557 2.747 0.0543 0.2320 -0.6539 332MeOH H3 996 1.446 3.495 2.812 0.4766 0.3926 -0.7856 333MeOH Me1 997 -0.401 1.314 2.186 0.4079 0.0856 0.1348 333MeOH O2 998 -0.514 1.238 2.189 0.2276 0.3770 0.8522 333MeOH H3 999 -0.497 1.186 2.273 1.2864 -2.2399 -0.8370 334MeOH Me1 1000 0.396 1.552 4.030 0.2062 -0.0502 0.3038 334MeOH O2 1001 0.518 1.580 3.977 -0.0311 0.1685 -0.1326 334MeOH H3 1002 0.556 1.495 3.939 -1.3641 0.2920 -1.8294 335MeOH Me1 1003 -0.139 3.129 3.811 -0.9553 -0.2515 -0.5932 335MeOH O2 1004 -0.163 3.258 3.848 0.0314 -0.1769 -0.1750 335MeOH H3 1005 -0.262 3.259 3.861 0.0356 -2.8044 0.5859 336MeOH Me1 1006 -0.648 2.786 2.960 0.0954 -0.3826 0.0079 336MeOH O2 1007 -0.782 2.783 2.934 0.2101 0.1934 -0.6703 336MeOH H3 1008 -0.830 2.779 3.022 -0.0106 1.6506 -0.6993 337MeOH Me1 1009 0.144 3.326 3.269 -0.2780 0.2645 -0.2113 337MeOH O2 1010 0.094 3.359 3.391 -0.2099 0.0389 -0.1222 337MeOH H3 1011 0.166 3.327 3.453 -0.5378 -1.9067 -0.6822 338MeOH Me1 1012 -0.685 1.249 3.938 0.3475 0.0185 0.0638 338MeOH O2 1013 -0.644 1.129 3.890 0.2027 0.1256 -0.3316 338MeOH H3 1014 -0.722 1.092 3.840 -0.9076 -0.4317 1.6934 339MeOH Me1 1015 0.809 1.700 2.356 0.4113 -0.2999 0.4713 339MeOH O2 1016 0.845 1.622 2.251 -0.0289 -0.3239 0.3364 339MeOH H3 1017 0.768 1.562 2.228 0.1766 0.2830 -2.2586 340MeOH Me1 1018 -0.205 2.777 3.593 0.3870 -0.6504 0.6510 340MeOH O2 1019 -0.211 2.884 3.509 -0.6160 -0.7591 0.5759 340MeOH H3 1020 -0.286 2.867 3.446 -0.1985 -1.0207 0.1440 341MeOH Me1 1021 1.127 2.928 3.673 -0.1731 -0.5408 -0.0886 341MeOH O2 1022 1.122 2.833 3.770 0.6676 0.4197 0.9146 341MeOH H3 1023 1.213 2.793 3.779 0.0006 -0.7590 3.1265 342MeOH Me1 1024 0.620 2.486 3.542 -0.0150 -0.1609 0.3907 342MeOH O2 1025 0.589 2.607 3.490 -0.0408 -0.3579 -0.0582 342MeOH H3 1026 0.671 2.650 3.452 -0.5182 0.4969 -0.1564 343MeOH Me1 1027 1.125 3.377 3.830 -0.3376 -0.1071 -0.4181 343MeOH O2 1028 1.066 3.405 3.949 -0.3218 0.3069 -0.5067 343MeOH H3 1029 1.135 3.458 3.998 -1.5244 1.4944 -0.0277 344MeOH Me1 1030 1.444 1.456 3.098 0.4787 0.5376 0.4474 344MeOH O2 1031 1.368 1.480 3.208 0.2176 -0.2713 0.4516 344MeOH H3 1032 1.424 1.450 3.286 0.3386 -1.7347 -0.1627 345MeOH Me1 1033 -0.424 3.022 2.311 -0.3651 -0.0129 -0.1013 345MeOH O2 1034 -0.458 2.890 2.312 -0.0306 -0.1015 -0.3933 345MeOH H3 1035 -0.556 2.878 2.296 -0.8067 2.1115 1.9345 346MeOH Me1 1036 -0.540 3.171 2.994 0.1473 0.0658 -0.2649 346MeOH O2 1037 -0.633 3.260 2.949 0.3873 0.3636 -0.1686 346MeOH H3 1038 -0.666 3.317 3.025 0.2140 -2.1960 1.8286 347MeOH Me1 1039 1.582 2.934 3.237 -0.2392 0.1676 -0.2639 347MeOH O2 1040 1.627 2.832 3.160 0.8862 -0.1377 0.7595 347MeOH H3 1041 1.548 2.770 3.163 -1.3069 2.4805 0.4288 348MeOH Me1 1042 0.090 1.839 2.850 -0.5489 -0.8823 -0.5030 348MeOH O2 1043 0.135 1.861 2.724 0.1565 -0.1219 -0.1256 348MeOH H3 1044 0.221 1.810 2.728 -0.6702 -1.6274 -0.7634 349MeOH Me1 1045 0.576 1.361 2.407 -0.6569 -0.1038 0.0236 349MeOH O2 1046 0.705 1.402 2.419 -0.4656 -0.4803 -0.6653 349MeOH H3 1047 0.751 1.365 2.338 -2.1057 0.4708 -2.1002 350MeOH Me1 1048 1.070 1.981 3.375 0.2493 0.0534 -0.3608 350MeOH O2 1049 1.163 2.076 3.349 0.1739 0.2347 0.0273 350MeOH H3 1050 1.125 2.165 3.372 -1.2867 0.0108 -1.3396 351MeOH Me1 1051 1.407 3.266 3.634 -0.4291 -0.0189 0.9058 351MeOH O2 1052 1.450 3.337 3.741 -0.0207 0.7665 0.2332 351MeOH H3 1053 1.442 3.273 3.817 -2.5217 -0.8609 -1.2665 352MeOH Me1 1054 0.279 2.530 2.620 0.3966 -0.4990 0.3219 352MeOH O2 1055 0.301 2.467 2.739 -0.0226 -0.0690 0.6319 352MeOH H3 1056 0.213 2.472 2.787 0.0136 -3.0077 1.1515 353MeOH Me1 1057 -0.387 2.241 2.675 -0.3297 -0.0310 -0.1445 353MeOH O2 1058 -0.399 2.106 2.686 0.3439 -0.0789 0.0324 353MeOH H3 1059 -0.445 2.069 2.606 0.6102 -0.7356 0.1786 354MeOH Me1 1060 1.022 3.266 2.827 0.2087 -0.6204 -0.5186 354MeOH O2 1061 1.147 3.303 2.867 -0.1715 0.1833 -0.0431 354MeOH H3 1062 1.201 3.219 2.870 0.4335 0.2610 -3.6277 355MeOH Me1 1063 1.035 2.147 2.812 -0.0078 0.3467 -0.2567 355MeOH O2 1064 1.165 2.136 2.850 -0.1446 0.0901 0.1499 355MeOH H3 1065 1.161 2.042 2.883 2.2011 -0.2273 -0.2652 356MeOH Me1 1066 -0.501 1.497 4.178 -0.3768 -0.0871 0.0532 356MeOH O2 1067 -0.581 1.597 4.223 -0.0685 0.3215 -0.3043 356MeOH H3 1068 -0.579 1.601 4.323 -1.1663 2.2241 -0.2986 357MeOH Me1 1069 1.203 3.005 3.020 0.2828 0.0058 0.1115 357MeOH O2 1070 1.288 3.051 2.924 0.0477 0.1319 -0.0380 357MeOH H3 1071 1.343 2.975 2.890 -1.9441 -1.9361 1.0200 358MeOH Me1 1072 -0.465 2.618 3.763 0.0923 -0.3651 0.1828 358MeOH O2 1073 -0.448 2.485 3.785 -0.0372 -0.3576 0.3315 358MeOH H3 1074 -0.453 2.443 3.694 2.5812 0.2334 -0.1963 359MeOH Me1 1075 0.524 3.368 2.184 -0.2237 -0.2473 -0.2095 359MeOH O2 1076 0.556 3.356 2.315 -0.1828 -0.7025 -0.2566 359MeOH H3 1077 0.630 3.289 2.323 0.1164 -0.6933 -2.3905 360MeOH Me1 1078 0.794 1.312 4.138 0.1496 0.1241 0.2373 360MeOH O2 1079 0.838 1.388 4.034 0.2767 -0.0441 0.1682 360MeOH H3 1080 0.768 1.382 3.963 -0.6511 4.5050 0.3945 361MeOH Me1 1081 0.301 3.300 3.675 -0.9802 -0.0464 -0.3604 361MeOH O2 1082 0.300 3.276 3.541 0.2054 -0.2491 -0.3435 361MeOH H3 1083 0.326 3.181 3.525 1.8920 0.2505 -0.7539 362MeOH Me1 1084 -0.019 2.758 2.634 -0.0454 -0.7551 0.0523 362MeOH O2 1085 -0.137 2.823 2.655 0.3625 0.1698 -0.5084 362MeOH H3 1086 -0.163 2.897 2.592 1.2653 0.0590 -1.0427 363MeOH Me1 1087 0.685 2.318 3.126 -0.1026 0.6342 -0.2809 363MeOH O2 1088 0.590 2.264 3.046 0.0475 0.1489 -0.1372 363MeOH H3 1089 0.588 2.320 2.963 0.3909 0.6953 0.2197 364MeOH Me1 1090 -0.856 2.510 4.093 -0.1472 -0.1108 -0.0701 364MeOH O2 1091 -0.885 2.641 4.117 -0.3865 -0.0700 -0.5777 364MeOH H3 1092 -0.879 2.640 4.216 -0.0441 0.9894 -0.5758 365MeOH Me1 1093 0.561 1.799 3.652 -0.4954 -0.3352 -0.1005 365MeOH O2 1094 0.458 1.866 3.710 0.1011 0.4756 0.0431 365MeOH H3 1095 0.378 1.807 3.698 1.0260 -0.5928 -1.2054 366MeOH Me1 1096 0.550 3.597 3.853 -0.3283 0.6659 -0.5195 366MeOH O2 1097 0.464 3.601 3.959 -0.3075 -0.3787 -0.4507 366MeOH H3 1098 0.371 3.597 3.923 0.0661 0.2537 -1.5334 367MeOH Me1 1099 -0.118 2.706 3.156 0.1798 -0.1533 0.1797 367MeOH O2 1100 -0.052 2.647 3.053 0.1873 0.2381 -0.0424 367MeOH H3 1101 -0.117 2.637 2.977 1.5944 1.0134 -1.3936 368MeOH Me1 1102 0.380 1.802 2.553 0.3083 0.0422 0.3332 368MeOH O2 1103 0.385 1.766 2.684 -0.3185 -0.4251 0.2338 368MeOH H3 1104 0.414 1.670 2.688 -0.7407 -0.6371 -1.3031 369MeOH Me1 1105 -0.544 2.447 3.138 -0.1476 0.5630 0.0946 369MeOH O2 1106 -0.461 2.411 3.037 -0.3937 -0.1427 0.1407 369MeOH H3 1107 -0.440 2.313 3.037 -1.0748 -0.2972 0.8946 370MeOH Me1 1108 0.814 2.718 3.760 0.1017 0.5793 -0.2220 370MeOH O2 1109 0.937 2.672 3.795 -0.3042 -0.1901 0.2250 370MeOH H3 1110 1.011 2.736 3.774 -0.9733 -0.3884 -3.3431 371MeOH Me1 1111 -0.588 1.530 3.789 0.5695 -0.1617 -0.6069 371MeOH O2 1112 -0.505 1.637 3.805 0.4578 -0.1460 -0.1083 371MeOH H3 1113 -0.570 1.711 3.789 -1.1177 -1.3563 0.4397 372MeOH Me1 1114 0.422 1.425 2.803 -0.1322 0.2111 -0.3743 372MeOH O2 1115 0.474 1.534 2.741 0.2205 0.0173 -0.4255 372MeOH H3 1116 0.570 1.515 2.722 -0.2887 -2.7768 -0.6647 373MeOH Me1 1117 0.011 3.034 2.910 0.6716 -0.1837 0.2272 373MeOH O2 1118 0.009 3.170 2.909 0.3489 -0.1873 -0.0074 373MeOH H3 1119 0.106 3.196 2.909 0.5526 -0.8124 1.9477 374MeOH Me1 1120 1.614 3.333 2.494 -0.3337 -0.2436 -1.0106 374MeOH O2 1121 1.717 3.244 2.498 0.5903 0.8430 0.0528 374MeOH H3 1122 1.800 3.297 2.478 0.7300 0.0398 -1.6488 375MeOH Me1 1123 -0.228 3.163 2.606 -0.1099 0.5132 -0.1554 375MeOH O2 1124 -0.173 3.065 2.530 -0.5462 0.0331 0.1470 375MeOH H3 1125 -0.090 3.097 2.486 -1.1916 1.7470 0.1109 376MeOH Me1 1126 -0.564 1.982 2.362 0.2863 0.1165 -0.1528 376MeOH O2 1127 -0.493 2.064 2.444 0.1347 0.5179 -0.4203 376MeOH H3 1128 -0.397 2.042 2.425 0.1601 -1.5790 1.6483 377MeOH Me1 1129 1.380 1.899 3.930 -0.3714 0.1358 -0.2507 377MeOH O2 1130 1.479 1.942 3.846 0.0158 0.0448 0.1539 377MeOH H3 1131 1.450 1.904 3.758 0.4014 -0.6188 0.3140 378MeOH Me1 1132 1.094 1.809 2.808 -0.3078 0.0829 -0.1752 378MeOH O2 1133 1.146 1.865 2.920 -0.2605 -0.0646 -0.1236 378MeOH H3 1134 1.157 1.792 2.988 -1.3196 0.1729 0.3270 379MeOH Me1 1135 0.551 1.471 3.456 -0.2548 0.2422 -0.3214 379MeOH O2 1136 0.633 1.425 3.553 -0.2279 0.8333 -0.0562 379MeOH H3 1137 0.722 1.470 3.545 -0.2997 1.1443 0.8097 380MeOH Me1 1138 0.601 2.834 2.700 0.4469 0.2837 -0.2718 380MeOH O2 1139 0.716 2.827 2.772 0.2427 0.0039 0.0284 380MeOH H3 1140 0.693 2.820 2.869 0.5817 0.8088 0.1753 381MeOH Me1 1141 -0.293 1.752 2.853 0.6446 -0.0080 -0.0774 381MeOH O2 1142 -0.311 1.853 2.942 -0.5631 0.1447 -0.4763 381MeOH H3 1143 -0.243 1.842 3.015 -0.9562 -0.4745 -0.1921 382MeOH Me1 1144 1.402 2.338 2.296 0.0005 0.2872 -0.2297 382MeOH O2 1145 1.348 2.243 2.214 0.0079 0.2099 -0.1449 382MeOH H3 1146 1.434 2.202 2.184 -0.9592 -3.5151 1.5792 383MeOH Me1 1147 0.480 2.538 3.944 0.0849 0.3186 -0.2479 383MeOH O2 1148 0.493 2.598 4.065 -0.1785 -0.6502 0.2686 383MeOH H3 1149 0.555 2.674 4.047 0.7599 -1.6255 -0.7602 384MeOH Me1 1150 -0.224 2.833 4.106 0.2187 -0.3988 -0.0623 384MeOH O2 1151 -0.252 2.756 4.215 0.6683 -0.0241 0.3172 384MeOH H3 1152 -0.288 2.670 4.178 0.0441 0.3233 0.0976 385MeOH Me1 1153 1.118 1.433 2.859 0.4214 -0.1218 0.2217 385MeOH O2 1154 1.210 1.400 2.765 -0.0882 0.1693 -0.3861 385MeOH H3 1155 1.301 1.438 2.783 -0.0772 -0.0462 0.0250 386MeOH Me1 1156 -0.199 1.654 3.198 -0.0774 0.7071 -0.0891 386MeOH O2 1157 -0.161 1.769 3.137 -0.0890 0.4133 -0.6536 386MeOH H3 1158 -0.072 1.799 3.172 -1.0404 3.1363 -0.3593 387MeOH Me1 1159 0.232 1.601 3.314 0.0357 -0.3506 0.1569 387MeOH O2 1160 0.257 1.722 3.256 0.1186 -0.3604 0.1729 387MeOH H3 1161 0.353 1.734 3.232 -0.7577 2.7581 -2.4166 388MeOH Me1 1162 0.006 1.481 3.002 -0.5521 0.2004 -0.5044 388MeOH O2 1163 0.034 1.351 3.026 0.1243 0.4230 -0.0487 388MeOH H3 1164 0.010 1.310 2.937 1.6058 2.6238 -1.5422 389MeOH Me1 1165 -0.782 1.520 2.417 0.2552 -1.1043 -0.3063 389MeOH O2 1166 -0.657 1.573 2.430 -0.3320 0.0874 0.6392 389MeOH H3 1167 -0.658 1.630 2.513 -0.3629 0.3807 0.4390 390MeOH Me1 1168 1.586 3.010 2.297 0.1095 -0.0369 -0.2665 390MeOH O2 1169 1.709 3.021 2.354 0.0433 0.2168 -0.1724 390MeOH H3 1170 1.701 3.099 2.415 1.2171 0.8321 -0.7719 391MeOH Me1 1171 1.359 1.817 3.518 -0.1420 0.1156 -0.1070 391MeOH O2 1172 1.468 1.798 3.596 -0.4425 -0.4757 0.1708 391MeOH H3 1173 1.528 1.720 3.577 0.2658 -0.2720 1.4009 392MeOH Me1 1174 -0.024 2.371 2.874 0.4180 0.3305 0.0969 392MeOH O2 1175 0.061 2.477 2.884 0.0537 0.6905 -0.5214 392MeOH H3 1176 0.023 2.548 2.943 1.1089 -0.0355 1.1112 393MeOH Me1 1177 1.577 2.248 3.312 -0.1455 0.0334 1.0517 393MeOH O2 1178 1.609 2.118 3.285 -0.2307 0.2087 0.0669 393MeOH H3 1179 1.523 2.070 3.266 -0.4577 0.4650 0.4323 394MeOH Me1 1180 0.507 2.121 2.412 0.1427 0.0121 0.0474 394MeOH O2 1181 0.529 2.215 2.508 0.2331 0.3085 -0.2659 394MeOH H3 1182 0.478 2.181 2.587 -0.7940 2.3377 0.0104 395MeOH Me1 1183 0.628 2.457 2.733 -0.4475 -0.2136 0.2864 395MeOH O2 1184 0.546 2.390 2.819 -0.9449 0.2358 0.1737 395MeOH H3 1185 0.452 2.408 2.790 -0.0710 2.9265 -1.3631 396MeOH Me1 1186 0.764 2.065 3.490 -0.8238 -0.3216 -0.4383 396MeOH O2 1187 0.735 2.130 3.375 0.3832 0.5908 -0.2457 396MeOH H3 1188 0.642 2.168 3.376 0.3421 0.4826 0.2330 397MeOH Me1 1189 0.767 3.168 2.465 0.2847 -0.4095 0.1872 397MeOH O2 1190 0.709 3.159 2.342 0.0978 0.5124 0.2030 397MeOH H3 1191 0.680 3.064 2.339 0.2052 0.5025 -1.1054 398MeOH Me1 1192 1.410 1.296 2.277 -0.1252 0.2741 0.0093 398MeOH O2 1193 1.337 1.248 2.173 0.2471 0.0804 -0.1652 398MeOH H3 1194 1.353 1.314 2.100 0.8399 -0.2109 -0.3022 399MeOH Me1 1195 0.228 2.764 2.106 -0.8891 0.4631 -0.4747 399MeOH O2 1196 0.209 2.714 1.981 0.0181 -0.2323 -0.3420 399MeOH H3 1197 0.114 2.683 1.979 0.0331 -0.2401 -1.4838 400MeOH Me1 1198 0.879 2.674 2.333 -0.2808 -0.0478 -0.0982 400MeOH O2 1199 0.752 2.688 2.378 -0.1183 0.0756 0.3285 400MeOH H3 1200 0.724 2.592 2.385 0.6567 -0.2188 -0.4809 401MeOH Me1 1201 0.037 2.180 2.571 0.4465 0.1177 -0.1440 401MeOH O2 1202 0.171 2.185 2.546 0.2980 0.4615 -0.8857 401MeOH H3 1203 0.213 2.140 2.624 -2.6563 -1.7394 -0.3706 402MeOH Me1 1204 -0.425 2.043 3.350 -0.5586 0.2153 0.3020 402MeOH O2 1205 -0.411 2.126 3.457 0.1022 0.4281 0.0559 402MeOH H3 1206 -0.380 2.068 3.532 -0.8280 2.2071 1.9324 403MeOH Me1 1207 -0.537 3.379 2.519 0.5313 -0.3827 0.0717 403MeOH O2 1208 -0.638 3.363 2.429 0.5189 -0.2181 0.0558 403MeOH H3 1209 -0.602 3.406 2.346 0.3338 0.2829 0.2315 404MeOH Me1 1210 -0.447 2.463 4.158 -0.1563 0.1416 0.0843 404MeOH O2 1211 -0.317 2.501 4.174 -0.1264 0.0125 0.1466 404MeOH H3 1212 -0.271 2.459 4.096 -1.2040 -0.7929 -0.0907 405MeOH Me1 1213 -0.683 2.474 2.779 -0.6886 0.2374 -0.0479 405MeOH O2 1214 -0.639 2.477 2.650 -0.6087 0.5163 -0.0140 405MeOH H3 1215 -0.638 2.571 2.616 1.3958 0.1723 -1.0767 406MeOH Me1 1216 1.612 1.741 2.936 -0.1192 0.3077 0.2113 406MeOH O2 1217 1.516 1.712 2.844 0.3892 -0.1561 -0.1787 406MeOH H3 1218 1.468 1.795 2.816 -3.2168 -1.9355 0.1766 407MeOH Me1 1219 1.278 1.225 4.084 -0.1837 0.7846 -0.0162 407MeOH O2 1220 1.239 1.189 3.959 0.2385 -0.4042 0.1866 407MeOH H3 1221 1.140 1.178 3.951 0.2701 -0.9717 0.4795 408MeOH Me1 1222 0.244 2.805 4.128 0.2992 0.0009 0.0803 408MeOH O2 1223 0.239 2.804 4.264 -0.3756 -0.6216 0.0590 408MeOH H3 1224 0.143 2.818 4.288 -0.9087 1.0981 -2.6923 409MeOH Me1 1225 -0.335 2.046 3.756 -0.1607 -0.1363 0.0206 409MeOH O2 1226 -0.322 1.963 3.650 0.1326 -0.0332 -0.0245 409MeOH H3 1227 -0.263 1.886 3.674 2.8225 1.8491 -0.0359 410MeOH Me1 1228 0.944 2.735 3.388 0.0450 -0.0340 0.2503 410MeOH O2 1229 0.822 2.768 3.441 0.0916 0.1808 0.2251 410MeOH H3 1230 0.839 2.860 3.475 0.7422 0.1050 0.1381 411MeOH Me1 1231 1.063 1.878 4.178 0.0439 0.1829 0.3080 411MeOH O2 1232 0.941 1.886 4.239 -0.0858 0.0773 0.0597 411MeOH H3 1233 0.871 1.931 4.184 -0.2204 3.4117 2.7029 412MeOH Me1 1234 0.087 2.663 3.786 -0.2944 -0.8191 0.3745 412MeOH O2 1235 0.202 2.632 3.720 -0.1420 0.8878 -0.1899 412MeOH H3 1236 0.187 2.553 3.661 -0.3264 1.5214 -1.0070 413MeOH Me1 1237 0.011 2.447 3.490 0.2249 0.6216 0.3633 413MeOH O2 1238 0.117 2.409 3.567 0.2863 0.3237 0.1368 413MeOH H3 1239 0.138 2.312 3.558 -0.6647 0.1742 -0.6623 414MeOH Me1 1240 0.101 3.425 2.178 -0.1538 -0.0605 0.0578 414MeOH O2 1241 0.197 3.472 2.093 0.1489 0.0969 0.4798 414MeOH H3 1242 0.239 3.551 2.139 -1.8065 1.0004 0.8282 415MeOH Me1 1243 0.697 2.846 4.128 0.2576 0.2153 -0.0792 415MeOH O2 1244 0.610 2.848 4.023 0.6523 -0.0111 -0.4173 415MeOH H3 1245 0.562 2.936 4.013 -0.5493 -0.5322 0.4678 416MeOH Me1 1246 1.588 1.452 3.913 -0.5452 0.3622 -0.2148 416MeOH O2 1247 1.684 1.548 3.915 -0.0102 -0.1667 -0.1202 416MeOH H3 1248 1.698 1.580 4.009 1.1435 -3.5805 1.0323 417MeOH Me1 1249 0.614 3.319 2.799 -0.1721 0.5716 -0.0970 417MeOH O2 1250 0.727 3.387 2.834 0.1970 -0.0308 -0.0821 417MeOH H3 1251 0.746 3.369 2.930 1.3396 3.7489 0.5607 418MeOH Me1 1252 0.927 1.721 3.559 0.8288 -0.6304 -0.1471 418MeOH O2 1253 0.839 1.630 3.609 0.2093 -0.0779 -0.2096 418MeOH H3 1254 0.888 1.548 3.640 -0.5956 -0.9078 -1.0825 419MeOH Me1 1255 1.186 1.602 3.796 0.0617 -0.7828 -0.7324 419MeOH O2 1256 1.058 1.576 3.833 0.1921 -0.4748 -0.0460 419MeOH H3 1257 1.067 1.539 3.925 1.3380 -2.1075 -0.7708 420MeOH Me1 1258 -0.840 1.647 3.511 -0.4633 -0.0431 0.0108 420MeOH O2 1259 -0.909 1.568 3.597 -0.3568 0.0661 0.1955 420MeOH H3 1260 -0.892 1.594 3.692 0.5737 -0.4120 0.1765 421MeOH Me1 1261 1.664 2.478 2.542 -0.4712 0.1396 -0.0655 421MeOH O2 1262 1.571 2.417 2.620 -0.1403 -0.1360 0.1165 421MeOH H3 1263 1.587 2.454 2.711 1.8787 1.1105 -0.6897 422MeOH Me1 1264 1.591 2.242 3.907 0.3108 -0.1001 -0.1125 422MeOH O2 1265 1.619 2.124 3.970 -0.3229 -0.1509 0.0786 422MeOH H3 1266 1.593 2.042 3.920 1.4813 -0.1268 -0.9719 423MeOH Me1 1267 -0.777 3.387 3.640 0.2419 0.2166 -0.0583 423MeOH O2 1268 -0.655 3.412 3.696 0.1418 0.4573 0.0523 423MeOH H3 1269 -0.592 3.450 3.628 1.2037 2.4750 2.0648 424MeOH Me1 1270 0.511 2.867 2.228 0.1996 -0.1625 0.5415 424MeOH O2 1271 0.573 2.885 2.347 -0.1058 -0.2883 0.7220 424MeOH H3 1272 0.647 2.820 2.363 0.1996 0.3219 1.8874 425MeOH Me1 1273 0.883 1.286 2.129 -0.0212 0.6700 0.2604 425MeOH O2 1274 0.871 1.275 2.263 0.4898 -0.0492 0.2528 425MeOH H3 1275 0.962 1.258 2.302 -0.7205 -1.8165 2.6300 426MeOH Me1 1276 -0.038 1.834 4.084 -0.5687 -0.3021 0.0238 426MeOH O2 1277 -0.141 1.913 4.044 -0.4501 -0.4121 -0.4965 426MeOH H3 1278 -0.209 1.853 4.002 -0.0953 0.0392 -1.7601 427MeOH Me1 1279 -0.447 2.823 3.236 0.5445 0.2330 -0.2793 427MeOH O2 1280 -0.432 2.835 3.371 0.2117 0.2922 -0.2475 427MeOH H3 1281 -0.521 2.873 3.397 -0.0910 -0.5558 -0.0362 428MeOH Me1 1282 0.829 3.350 3.184 -0.2586 0.8003 -0.0341 428MeOH O2 1283 0.713 3.331 3.116 -0.3061 -0.4270 0.3695 428MeOH H3 1284 0.701 3.231 3.110 -0.9464 -0.3004 -0.8805 429MeOH Me1 1285 1.478 3.416 3.298 -0.2750 -0.2653 0.4432 429MeOH O2 1286 1.483 3.317 3.205 -0.2576 0.0912 0.0615 429MeOH H3 1287 1.577 3.318 3.171 -0.5289 -0.2766 -0.7465 430MeOH Me1 1288 1.361 2.737 2.857 0.2834 -0.0961 0.3704 430MeOH O2 1289 1.430 2.849 2.824 -0.2135 -0.1318 -0.8022 430MeOH H3 1290 1.521 2.815 2.799 -0.5369 -0.5540 -1.4398 431MeOH Me1 1291 -0.697 1.438 2.757 -0.0889 0.2045 -0.2415 431MeOH O2 1292 -0.782 1.332 2.751 -0.0643 0.1932 -0.3957 431MeOH H3 1293 -0.808 1.311 2.846 1.5975 1.5287 0.4147 432MeOH Me1 1294 0.891 3.115 3.970 0.1900 -0.4675 0.0613 432MeOH O2 1295 0.888 3.243 4.017 -0.3240 -0.3203 -0.3655 432MeOH H3 1296 0.969 3.296 3.996 1.0874 -1.7207 1.2272 433MeOH Me1 1297 3.010 3.070 0.142 -0.4343 0.3070 0.0561 433MeOH O2 1298 2.895 3.019 0.194 0.1587 -0.2797 0.8177 433MeOH H3 1299 2.876 2.938 0.139 -0.2610 1.1944 -1.3311 434MeOH Me1 1300 1.100 2.753 0.970 0.1745 0.2305 -0.1266 434MeOH O2 1301 1.193 2.678 1.033 -0.3064 -0.3479 -0.1046 434MeOH H3 1302 1.182 2.699 1.130 0.0098 0.9142 -0.3299 435MeOH Me1 1303 2.726 3.602 1.355 0.2439 0.6345 0.1962 435MeOH O2 1304 2.816 3.511 1.400 0.1000 0.3634 -0.0699 435MeOH H3 1305 2.781 3.453 1.474 3.0227 -2.2558 -0.5570 436MeOH Me1 1306 1.906 2.689 0.166 -0.1386 -0.1902 -0.5097 436MeOH O2 1307 1.772 2.672 0.146 -0.0657 -0.7819 -0.5148 436MeOH H3 1308 1.745 2.611 0.220 0.6785 1.9017 2.1929 437MeOH Me1 1309 1.799 3.256 1.449 -0.2802 0.2074 -0.0885 437MeOH O2 1310 1.865 3.360 1.508 0.0374 0.0567 -0.1781 437MeOH H3 1311 1.896 3.320 1.595 -0.1033 -0.1440 -0.2174 438MeOH Me1 1312 2.096 4.733 0.432 -0.2158 -0.1782 0.3658 438MeOH O2 1313 2.168 4.771 0.323 -0.2274 -0.2382 0.3372 438MeOH H3 1314 2.217 4.691 0.289 -3.8314 -2.8941 0.7751 439MeOH Me1 1315 2.554 3.013 1.818 -0.6444 -0.1500 -0.4379 439MeOH O2 1316 2.467 3.039 1.920 0.0762 -0.1670 0.1876 439MeOH H3 1317 2.380 2.999 1.892 0.8100 -1.4686 -0.3324 440MeOH Me1 1318 1.512 4.748 1.163 0.4048 -0.2506 -0.2489 440MeOH O2 1319 1.534 4.697 1.287 -0.0225 -0.3335 -0.2041 440MeOH H3 1320 1.631 4.673 1.291 -0.5271 -2.3405 1.8369 441MeOH Me1 1321 1.075 3.558 0.223 0.2724 -0.0852 0.3895 441MeOH O2 1322 1.156 3.634 0.145 0.0861 -0.3684 -0.0873 441MeOH H3 1323 1.192 3.702 0.209 0.7791 -0.1173 -0.7234 442MeOH Me1 1324 2.582 3.729 2.016 0.8260 -0.4674 -0.0472 442MeOH O2 1325 2.592 3.690 1.886 0.2015 -0.0166 -0.2349 442MeOH H3 1326 2.621 3.771 1.834 0.5776 0.1716 0.2620 443MeOH Me1 1327 3.077 3.936 0.292 -0.3008 0.0203 -0.0451 443MeOH O2 1328 2.970 4.019 0.285 0.2101 0.6583 -0.3738 443MeOH H3 1329 2.981 4.097 0.347 -1.0826 0.3645 0.2515 444MeOH Me1 1330 3.323 3.510 0.796 -0.0630 0.1732 -0.0367 444MeOH O2 1331 3.282 3.640 0.800 -0.0987 0.1335 0.9436 444MeOH H3 1332 3.188 3.660 0.828 0.1073 1.9929 0.4427 445MeOH Me1 1333 2.172 4.176 1.274 -0.3811 -0.7968 0.1173 445MeOH O2 1334 2.109 4.217 1.387 -0.1919 -0.2232 0.0197 445MeOH H3 1335 2.089 4.143 1.451 0.3556 -1.2882 -0.9966 446MeOH Me1 1336 2.159 4.718 1.135 0.2899 -0.3876 -0.1107 446MeOH O2 1337 2.164 4.649 1.018 0.1432 -0.0184 -0.3370 446MeOH H3 1338 2.263 4.641 1.011 0.3079 0.9012 0.7473 447MeOH Me1 1339 3.355 3.278 0.122 -0.2790 -0.6246 0.5585 447MeOH O2 1340 3.303 3.354 0.022 0.5107 -0.5873 0.1620 447MeOH H3 1341 3.364 3.347 -0.056 -0.4137 -0.4116 -0.5932 448MeOH Me1 1342 3.397 2.940 2.098 -0.2677 0.0814 0.2597 448MeOH O2 1343 3.451 2.822 2.057 0.2522 0.3402 0.1875 448MeOH H3 1344 3.546 2.813 2.086 -0.1601 -0.0463 1.5215 449MeOH Me1 1345 1.279 2.444 0.797 0.4670 -0.2298 0.3455 449MeOH O2 1346 1.298 2.576 0.824 -0.4123 -0.0882 0.3026 449MeOH H3 1347 1.260 2.594 0.915 -0.7483 -0.3682 0.2212 450MeOH Me1 1348 1.048 2.441 1.360 0.1306 -0.0334 -0.1631 450MeOH O2 1349 1.122 2.514 1.447 0.3631 -0.3064 -0.1330 450MeOH H3 1350 1.090 2.485 1.537 -2.9265 -0.4789 -1.2384 451MeOH Me1 1351 2.682 4.845 0.626 -0.0847 0.3611 -0.5606 451MeOH O2 1352 2.593 4.842 0.729 0.7866 -0.3806 0.1827 451MeOH H3 1353 2.540 4.757 0.734 -2.8609 1.7832 2.3860 452MeOH Me1 1354 2.361 3.629 0.170 0.1635 0.2237 0.1422 452MeOH O2 1355 2.369 3.666 0.301 0.0526 -0.0195 0.2176 452MeOH H3 1356 2.332 3.587 0.350 1.8625 -1.6304 -0.8487 453MeOH Me1 1357 2.064 3.361 0.714 -0.2362 -0.0731 0.2126 453MeOH O2 1358 2.068 3.303 0.590 0.2615 0.0687 0.1630 453MeOH H3 1359 2.056 3.206 0.606 0.5943 0.1340 0.8673 454MeOH Me1 1360 3.148 4.206 1.816 -0.6613 0.1300 0.0733 454MeOH O2 1361 3.165 4.340 1.822 0.0380 0.0662 -0.3370 454MeOH H3 1362 3.222 4.361 1.901 -0.7921 0.0116 0.2952 455MeOH Me1 1363 2.510 3.170 0.986 0.1164 0.2089 0.3102 455MeOH O2 1364 2.434 3.144 1.095 -0.5243 0.2603 -0.1133 455MeOH H3 1365 2.430 3.228 1.149 0.7455 0.3851 -0.1800 456MeOH Me1 1366 2.766 4.039 0.580 -0.5065 -0.6549 -0.3059 456MeOH O2 1367 2.683 4.044 0.688 0.3340 0.6156 0.3018 456MeOH H3 1368 2.587 4.034 0.663 0.8576 -0.9019 -1.2848 457MeOH Me1 1369 1.263 4.455 1.886 -0.2707 0.0711 -0.8166 457MeOH O2 1370 1.301 4.533 1.781 -0.3615 0.1686 -0.7772 457MeOH H3 1371 1.223 4.576 1.735 -0.0948 2.2080 0.5440 458MeOH Me1 1372 1.831 3.247 1.081 0.1823 -0.0525 0.3827 458MeOH O2 1373 1.786 3.119 1.092 -0.1664 0.0564 0.2230 458MeOH H3 1374 1.863 3.061 1.119 1.5290 0.7394 -2.6928 459MeOH Me1 1375 2.764 3.588 0.129 0.2734 -0.0990 -0.1216 459MeOH O2 1376 2.798 3.467 0.079 0.3354 -0.5771 1.0355 459MeOH H3 1377 2.898 3.463 0.077 0.3777 0.4392 0.2882 460MeOH Me1 1378 2.714 3.252 0.395 -0.1751 0.0781 -0.5422 460MeOH O2 1379 2.750 3.121 0.400 0.0094 0.1544 0.3672 460MeOH H3 1380 2.822 3.104 0.332 0.6566 3.4644 0.0595 461MeOH Me1 1381 1.567 3.338 0.183 -0.7596 0.0796 0.2607 461MeOH O2 1382 1.467 3.260 0.231 -0.5386 -0.1737 0.3126 461MeOH H3 1383 1.477 3.169 0.192 0.8055 0.3718 -0.6772 462MeOH Me1 1384 1.371 3.668 1.365 0.3468 -0.0071 0.0045 462MeOH O2 1385 1.278 3.601 1.439 0.4120 -0.0863 0.0148 462MeOH H3 1386 1.257 3.511 1.403 -0.4936 -0.4063 1.2706 463MeOH Me1 1387 2.120 3.319 1.329 -0.1086 0.0025 0.0467 463MeOH O2 1388 2.199 3.418 1.280 -0.3792 0.3894 0.3773 463MeOH H3 1389 2.151 3.446 1.196 0.3687 -0.2485 -0.2843 464MeOH Me1 1390 1.210 4.192 1.524 -0.2880 0.2125 0.0063 464MeOH O2 1391 1.108 4.139 1.452 0.1937 -0.2782 -0.3153 464MeOH H3 1392 1.028 4.147 1.510 -0.4299 0.0124 -1.1929 465MeOH Me1 1393 1.559 2.919 0.080 0.2657 0.3824 0.5963 465MeOH O2 1394 1.459 3.006 0.113 -0.1389 0.1027 0.1074 465MeOH H3 1395 1.366 2.971 0.110 0.2562 -1.4113 2.5497 466MeOH Me1 1396 3.402 4.533 1.884 0.0978 0.2689 -0.1914 466MeOH O2 1397 3.365 4.433 1.969 0.6982 -0.0322 -0.2748 466MeOH H3 1398 3.442 4.423 2.032 0.2191 2.7642 0.9376 467MeOH Me1 1399 0.956 3.366 1.522 -0.1501 0.0725 0.5916 467MeOH O2 1400 1.015 3.262 1.458 -0.3657 0.2310 0.1290 467MeOH H3 1401 1.022 3.274 1.359 -0.7475 -0.7077 -0.0223 468MeOH Me1 1402 2.683 3.748 0.814 -0.1683 -0.0227 0.1108 468MeOH O2 1403 2.711 3.862 0.884 0.3211 -0.1201 0.0781 468MeOH H3 1404 2.723 3.941 0.824 2.5870 -1.7485 -1.8021 469MeOH Me1 1405 2.961 3.611 0.557 -0.6309 -0.3558 -0.3784 469MeOH O2 1406 3.005 3.592 0.684 0.7976 0.1576 -0.7771 469MeOH H3 1407 3.002 3.492 0.697 2.8255 0.3089 1.7625 470MeOH Me1 1408 1.460 3.381 0.930 -0.0775 0.8783 0.0345 470MeOH O2 1409 1.328 3.358 0.911 0.0186 -0.0341 0.4286 470MeOH H3 1410 1.316 3.270 0.864 0.7621 -0.9277 1.8690 471MeOH Me1 1411 2.888 4.406 1.253 0.1367 -0.0351 -0.0915 471MeOH O2 1412 2.838 4.530 1.230 -0.1822 -0.1613 -0.0812 471MeOH H3 1413 2.884 4.578 1.155 2.8746 -1.0792 1.0977 472MeOH Me1 1414 1.938 3.580 0.151 -0.3868 0.3312 0.9565 472MeOH O2 1415 1.943 3.448 0.182 -0.4221 0.1651 0.2748 472MeOH H3 1416 1.921 3.437 0.279 1.2251 1.6488 0.8766 473MeOH Me1 1417 2.564 2.800 0.594 -0.3818 0.0524 0.1985 473MeOH O2 1418 2.453 2.740 0.544 -0.0070 -0.0382 -0.5481 473MeOH H3 1419 2.464 2.692 0.457 -0.5152 0.2207 -0.7596 474MeOH Me1 1420 0.900 3.347 0.451 -0.4100 -0.0556 -0.1992 474MeOH O2 1421 0.770 3.379 0.475 -0.4179 -0.2653 0.0485 474MeOH H3 1422 0.754 3.478 0.475 -0.5573 -0.2879 0.1697 475MeOH Me1 1423 2.015 3.847 1.248 -0.0935 -0.2585 0.0257 475MeOH O2 1424 1.962 3.936 1.160 0.3148 0.0300 0.0703 475MeOH H3 1425 1.874 3.969 1.193 -0.7739 -1.2479 -1.3664 476MeOH Me1 1426 3.284 4.611 0.046 0.8573 -0.4232 0.7138 476MeOH O2 1427 3.189 4.514 0.047 0.1364 0.2541 0.0413 476MeOH H3 1428 3.206 4.444 -0.022 -2.0587 -1.1457 0.8153 477MeOH Me1 1429 0.922 4.852 0.529 0.2480 0.0428 -0.0732 477MeOH O2 1430 0.958 4.826 0.657 -0.0620 -0.3117 -0.0568 477MeOH H3 1431 1.058 4.823 0.654 -0.1041 -1.2261 -1.1163 478MeOH Me1 1432 2.954 3.485 1.810 0.3638 -0.1737 0.3159 478MeOH O2 1433 2.917 3.378 1.884 0.4398 -0.5814 -0.2281 478MeOH H3 1434 2.850 3.404 1.954 1.2348 -0.7706 0.6255 479MeOH Me1 1435 3.133 3.150 0.450 0.2061 0.2414 -0.5202 479MeOH O2 1436 3.217 3.165 0.556 0.1698 -0.2986 -0.4105 479MeOH H3 1437 3.278 3.240 0.530 -0.6419 0.6608 0.3380 480MeOH Me1 1438 1.397 3.804 0.718 -0.0453 -0.6404 0.2376 480MeOH O2 1439 1.509 3.872 0.754 -0.0373 -0.4915 -0.0647 480MeOH H3 1440 1.522 3.944 0.686 -4.2224 -0.0619 -0.6358 481MeOH Me1 1441 1.850 2.975 1.671 0.4789 -1.0906 0.6368 481MeOH O2 1442 1.938 2.949 1.571 -0.1630 0.2993 -0.3215 481MeOH H3 1443 1.940 2.849 1.580 1.2740 0.4267 1.1576 482MeOH Me1 1444 1.841 4.346 2.046 0.3718 -0.0002 0.4418 482MeOH O2 1445 1.943 4.430 2.016 0.2149 -0.0870 -0.3496 482MeOH H3 1446 1.927 4.508 2.077 -0.5644 0.2741 -0.9859 483MeOH Me1 1447 1.983 4.574 0.742 0.0582 -0.1812 0.0790 483MeOH O2 1448 2.009 4.496 0.851 -0.0925 0.0698 0.2933 483MeOH H3 1449 2.064 4.552 0.913 0.6914 0.8581 -1.0778 484MeOH Me1 1450 2.801 4.147 2.102 0.3321 -0.0303 0.3147 484MeOH O2 1451 2.897 4.148 2.199 0.6251 0.3213 0.0216 484MeOH H3 1452 2.853 4.101 2.275 1.5442 -0.1397 0.2817 485MeOH Me1 1453 1.530 2.791 1.555 0.0090 -0.0988 -0.0240 485MeOH O2 1454 1.456 2.905 1.558 -0.1270 -0.1790 -0.3568 485MeOH H3 1455 1.367 2.888 1.600 -0.0577 1.0644 0.3285 486MeOH Me1 1456 3.078 3.821 1.219 -0.2685 0.7590 -0.1432 486MeOH O2 1457 3.148 3.843 1.105 -0.4059 -0.3445 -0.4548 486MeOH H3 1458 3.117 3.772 1.042 0.9481 -0.1118 -1.4572 487MeOH Me1 1459 3.369 4.086 0.522 0.5268 0.0835 0.2245 487MeOH O2 1460 3.369 3.976 0.601 -0.3126 0.0586 0.2027 487MeOH H3 1461 3.436 3.994 0.673 -0.2747 0.1511 0.1441 488MeOH Me1 1462 2.541 4.774 0.247 -0.2029 0.0038 0.0291 488MeOH O2 1463 2.557 4.894 0.310 -0.0341 -0.1015 0.1857 488MeOH H3 1464 2.479 4.903 0.371 -0.6071 -0.9984 -0.3842 489MeOH Me1 1465 1.133 4.058 0.529 -0.6224 -0.0194 -0.3519 489MeOH O2 1466 1.115 3.941 0.462 0.1988 -0.1197 -0.4113 489MeOH H3 1467 1.193 3.927 0.402 -0.9019 -1.0072 -1.7117 490MeOH Me1 1468 2.337 2.478 1.727 0.2627 -0.7761 -0.3368 490MeOH O2 1469 2.368 2.610 1.722 0.0533 -0.7068 0.1769 490MeOH H3 1470 2.373 2.632 1.624 1.7546 1.2711 0.6475 491MeOH Me1 1471 1.990 3.448 2.088 0.3986 -0.1323 0.1716 491MeOH O2 1472 2.045 3.479 2.209 -0.2236 0.5850 0.2763 491MeOH H3 1473 2.114 3.549 2.195 -0.1082 0.7451 1.5265 492MeOH Me1 1474 1.133 4.808 1.124 -0.2750 -0.3207 0.0261 492MeOH O2 1475 0.997 4.815 1.120 -0.2693 -0.3096 -0.1632 492MeOH H3 1476 0.975 4.881 1.048 -0.3319 -0.1452 0.0039 493MeOH Me1 1477 1.574 3.536 1.735 -0.7174 -0.0518 0.2740 493MeOH O2 1478 1.490 3.616 1.804 -0.0714 0.9457 -0.0788 493MeOH H3 1479 1.423 3.642 1.735 -2.2133 -2.4064 0.5486 494MeOH Me1 1480 2.717 3.268 1.601 0.5301 -0.0729 -0.0059 494MeOH O2 1481 2.691 3.401 1.611 0.1049 -0.1773 0.3327 494MeOH H3 1482 2.635 3.417 1.692 0.2741 -0.0711 0.4290 495MeOH Me1 1483 1.579 4.000 0.130 -0.0231 -0.1976 -0.1031 495MeOH O2 1484 1.456 3.946 0.110 -0.1512 0.0964 -0.1108 495MeOH H3 1485 1.383 4.013 0.097 -0.9575 -0.4697 1.2293 496MeOH Me1 1486 2.793 2.857 1.072 0.6344 0.0249 0.2121 496MeOH O2 1487 2.888 2.886 0.979 0.2389 -0.2399 -0.2755 496MeOH H3 1488 2.964 2.827 1.008 0.3510 -0.0044 -0.0960 497MeOH Me1 1489 2.824 2.684 0.386 0.6115 -0.3609 0.1165 497MeOH O2 1490 2.790 2.612 0.276 0.2227 -0.3410 0.2224 497MeOH H3 1491 2.836 2.651 0.197 -1.0887 2.4400 0.6916 498MeOH Me1 1492 3.333 4.194 1.516 0.3947 0.4735 -0.2135 498MeOH O2 1493 3.456 4.181 1.572 0.3534 0.0638 -0.2107 498MeOH H3 1494 3.448 4.146 1.665 -1.2541 0.7874 -0.0443 499MeOH Me1 1495 0.932 4.516 1.193 0.2093 0.5677 0.3324 499MeOH O2 1496 0.885 4.574 1.079 -0.4891 -0.1020 0.2728 499MeOH H3 1497 0.909 4.670 1.092 -0.2687 -0.1045 -0.0902 500MeOH Me1 1498 2.244 4.416 1.851 -0.7820 0.3673 0.0334 500MeOH O2 1499 2.171 4.312 1.899 -0.1453 0.1325 0.5001 500MeOH H3 1500 2.097 4.354 1.952 0.4334 0.7258 0.8585 501MeOH Me1 1501 1.883 2.580 1.666 1.0385 -0.1399 0.3577 501MeOH O2 1502 1.867 2.664 1.560 0.5135 -0.0124 0.5343 501MeOH H3 1503 1.910 2.635 1.474 -0.8463 4.4820 -1.9823 502MeOH Me1 1504 1.987 3.569 1.005 0.0673 0.2853 0.7478 502MeOH O2 1505 2.067 3.468 1.047 -0.0414 -0.2217 -0.2315 502MeOH H3 1506 2.152 3.475 0.994 1.1826 -0.3792 1.6327 503MeOH Me1 1507 2.594 4.609 1.479 0.1076 -0.5682 0.4528 503MeOH O2 1508 2.634 4.506 1.399 -0.3865 0.1490 -0.7356 503MeOH H3 1509 2.712 4.540 1.347 -0.1379 1.9424 0.7076 504MeOH Me1 1510 0.913 2.992 0.514 -0.3637 0.4734 -0.0217 504MeOH O2 1511 1.049 2.986 0.501 -0.3641 0.3441 0.0319 504MeOH H3 1512 1.083 3.055 0.565 3.4250 -0.4244 -0.8966 505MeOH Me1 1513 0.960 3.905 0.145 0.0202 -0.1451 0.7021 505MeOH O2 1514 1.020 4.027 0.151 -0.5000 0.1713 -0.2372 505MeOH H3 1515 0.953 4.100 0.168 0.6788 1.6970 -1.7596 506MeOH Me1 1516 0.928 3.076 1.729 0.2210 -0.1377 -0.5886 506MeOH O2 1517 1.042 3.065 1.656 0.4346 0.4008 -0.3363 506MeOH H3 1518 1.057 3.143 1.595 -0.5660 0.9153 0.0668 507MeOH Me1 1519 3.069 4.728 2.004 0.3848 0.1708 0.2758 507MeOH O2 1520 2.947 4.784 1.987 0.3816 -0.0662 -0.5654 507MeOH H3 1521 2.909 4.810 2.077 -0.0248 -0.7641 -0.5298 508MeOH Me1 1522 1.603 4.769 0.502 -0.2653 0.1893 0.1484 508MeOH O2 1523 1.720 4.819 0.454 -0.2161 -0.0990 -0.0329 508MeOH H3 1524 1.743 4.893 0.517 -2.7976 0.8096 -0.0280 509MeOH Me1 1525 1.643 2.460 1.200 -0.0954 -0.1615 -0.9324 509MeOH O2 1526 1.772 2.457 1.157 0.5016 0.6784 0.7058 509MeOH H3 1527 1.772 2.496 1.065 -0.9236 0.7847 0.7323 510MeOH Me1 1528 1.769 4.783 0.943 -0.3892 -0.0115 -0.2427 510MeOH O2 1529 1.693 4.864 0.864 0.0051 0.2938 -0.3097 510MeOH H3 1530 1.607 4.814 0.855 -0.3159 0.4818 1.3449 511MeOH Me1 1531 1.255 3.073 1.968 0.1832 -0.1882 -0.2421 511MeOH O2 1532 1.335 2.992 1.893 0.1002 -0.3274 -0.1826 511MeOH H3 1533 1.278 2.919 1.855 0.6454 -0.3703 -0.9412 512MeOH Me1 1534 0.959 4.163 1.889 0.1070 0.4762 0.5956 512MeOH O2 1535 0.894 4.064 1.823 0.9699 0.3467 -0.0814 512MeOH H3 1536 0.867 3.992 1.887 0.3692 1.8725 1.4541 513MeOH Me1 1537 1.816 4.191 1.305 -0.1267 -0.5104 -0.0067 513MeOH O2 1538 1.760 4.068 1.285 -0.7189 -0.2724 0.1680 513MeOH H3 1539 1.667 4.068 1.323 -0.8807 1.1428 -0.1707 514MeOH Me1 1540 0.996 3.096 1.114 0.9144 -0.1740 0.3375 514MeOH O2 1541 0.994 3.211 1.186 0.1306 -0.3848 0.6628 514MeOH H3 1542 0.906 3.258 1.185 1.2812 1.9039 -1.4203 515MeOH Me1 1543 1.364 3.714 0.328 -0.1702 0.3480 -0.5038 515MeOH O2 1544 1.292 3.826 0.298 -0.6165 0.1036 -0.3527 515MeOH H3 1545 1.348 3.887 0.242 0.2431 -0.6758 -0.3747 516MeOH Me1 1546 3.149 2.560 1.419 0.1675 0.2922 0.8053 516MeOH O2 1547 3.211 2.640 1.328 0.0384 -0.2945 0.2005 516MeOH H3 1548 3.276 2.696 1.378 1.0950 0.0368 -1.4563 517MeOH Me1 1549 1.685 2.857 0.453 0.1293 -0.6393 -0.6649 517MeOH O2 1550 1.683 2.991 0.431 -0.6133 -0.4805 0.3240 517MeOH H3 1551 1.741 3.032 0.501 2.0824 -0.4889 -1.7365 518MeOH Me1 1552 3.121 3.193 0.960 0.2351 0.2648 0.5280 518MeOH O2 1553 3.106 3.187 1.095 -0.3681 -0.4620 0.4371 518MeOH H3 1554 3.015 3.209 1.130 -0.4132 -0.4863 0.3379 519MeOH Me1 1555 2.903 4.833 1.354 0.2547 -0.1539 -0.3249 519MeOH O2 1556 2.800 4.919 1.372 0.1318 -0.2846 -0.4009 519MeOH H3 1557 2.736 4.893 1.300 1.0980 0.0656 -1.4173 520MeOH Me1 1558 2.439 3.406 1.909 0.5022 0.1327 -0.0942 520MeOH O2 1559 2.544 3.433 1.827 0.1607 0.2020 -0.5113 520MeOH H3 1560 2.573 3.529 1.832 -2.1857 1.0848 -2.2068 521MeOH Me1 1561 2.458 4.241 1.500 -0.1026 -0.5214 0.1524 521MeOH O2 1562 2.567 4.259 1.421 -0.4298 0.2688 -0.1342 521MeOH H3 1563 2.587 4.356 1.411 -0.4047 0.1375 -1.6351 522MeOH Me1 1564 3.040 3.875 1.842 -0.0449 0.1591 0.0756 522MeOH O2 1565 3.060 3.910 1.713 0.2834 0.6393 0.2563 522MeOH H3 1566 3.143 3.861 1.684 -1.2944 -0.9552 -1.9714 523MeOH Me1 1567 2.210 4.302 0.938 0.1452 -0.0379 -0.3054 523MeOH O2 1568 2.345 4.288 0.948 0.0801 -0.2409 0.3045 523MeOH H3 1569 2.377 4.198 0.920 -1.8767 -1.1876 0.9538 524MeOH Me1 1570 1.413 2.615 0.512 -0.0210 0.0086 0.9083 524MeOH O2 1571 1.460 2.512 0.435 -0.4115 0.2827 0.2938 524MeOH H3 1572 1.378 2.459 0.410 0.4761 -1.0531 0.1182 525MeOH Me1 1573 1.545 4.405 1.069 -0.3349 0.6128 0.1915 525MeOH O2 1574 1.506 4.450 0.947 -0.2270 -0.7301 -0.3593 525MeOH H3 1575 1.574 4.436 0.876 0.4551 -1.2878 0.3860 526MeOH Me1 1576 1.987 3.968 0.814 -0.5693 0.0083 -0.2323 526MeOH O2 1577 2.048 4.027 0.920 0.1566 -0.0278 -0.6171 526MeOH H3 1578 2.010 3.986 1.003 -0.8097 2.3943 0.2566 527MeOH Me1 1579 1.615 4.767 1.609 0.3466 0.2113 -0.5328 527MeOH O2 1580 1.701 4.682 1.672 -0.0259 0.2177 -0.0108 527MeOH H3 1581 1.655 4.602 1.711 -2.2871 -0.1048 -3.0114 528MeOH Me1 1582 1.346 4.730 0.792 0.5710 0.2130 -0.1287 528MeOH O2 1583 1.458 4.728 0.870 0.2561 -0.3475 0.3136 528MeOH H3 1584 1.460 4.641 0.919 -2.3472 0.9282 2.9880 529MeOH Me1 1585 2.924 3.559 0.994 -0.9295 0.1540 -0.1310 529MeOH O2 1586 3.012 3.644 0.935 0.1409 -0.4886 0.5178 529MeOH H3 1587 3.009 3.614 0.840 -0.9993 0.0143 0.3845 530MeOH Me1 1588 3.090 4.306 0.482 -0.2293 -0.6367 0.8652 530MeOH O2 1589 3.003 4.249 0.394 0.2886 0.1075 -0.1542 530MeOH H3 1590 3.014 4.294 0.306 1.5704 2.3046 1.0379 531MeOH Me1 1591 3.112 3.438 1.512 0.6898 0.1571 -0.2664 531MeOH O2 1592 3.069 3.551 1.451 0.2851 0.2054 0.1024 531MeOH H3 1593 2.972 3.550 1.428 0.0785 0.4645 0.9520 532MeOH Me1 1594 2.932 4.775 0.957 0.3272 0.0818 -0.1308 532MeOH O2 1595 2.915 4.643 0.986 0.3142 0.1653 0.2423 532MeOH H3 1596 2.905 4.602 0.896 0.0273 1.1523 -0.1874 533MeOH Me1 1597 2.131 3.446 1.636 1.0035 0.3517 0.2314 533MeOH O2 1598 2.080 3.350 1.717 0.5143 0.1860 -0.2644 533MeOH H3 1599 2.129 3.267 1.690 1.6006 0.1538 1.6268 534MeOH Me1 1600 2.924 4.518 0.214 -0.0423 -0.0005 0.0274 534MeOH O2 1601 3.017 4.420 0.202 0.0186 0.0029 0.4400 534MeOH H3 1602 3.085 4.463 0.142 -1.3124 0.3629 -0.8843 535MeOH Me1 1603 2.353 3.908 1.025 0.1794 0.2356 -0.1146 535MeOH O2 1604 2.328 3.996 0.925 -0.2415 0.0807 -0.1494 535MeOH H3 1605 2.237 4.035 0.940 0.7642 1.7024 2.4123 536MeOH Me1 1606 1.244 2.858 1.322 0.1490 -0.4514 -0.5476 536MeOH O2 1607 1.218 2.730 1.284 -0.1401 -0.5439 -0.0297 536MeOH H3 1608 1.168 2.679 1.355 0.4060 -0.3497 0.5024 537MeOH Me1 1609 1.875 4.400 0.337 -0.2734 -0.7873 0.3285 537MeOH O2 1610 1.776 4.319 0.291 0.0005 -0.1780 -1.4017 537MeOH H3 1611 1.800 4.302 0.195 -1.0089 1.7547 -2.0448 538MeOH Me1 1612 3.370 3.741 1.504 -0.3756 -0.5541 0.0853 538MeOH O2 1613 3.251 3.721 1.568 -0.0804 0.3250 0.9293 538MeOH H3 1614 3.205 3.651 1.513 0.7382 1.9866 -2.0904 539MeOH Me1 1615 1.901 3.120 0.083 0.1893 0.0287 0.1344 539MeOH O2 1616 1.850 3.241 0.045 -0.4604 -0.1640 0.3689 539MeOH H3 1617 1.893 3.317 0.093 1.4658 -0.7775 -0.2588 540MeOH Me1 1618 1.295 4.517 1.370 0.3433 -0.2121 0.0867 540MeOH O2 1619 1.296 4.646 1.414 -0.3505 0.0799 -0.7218 540MeOH H3 1620 1.394 4.660 1.400 -0.0596 -0.8948 0.1679 541MeOH Me1 1621 3.186 2.769 0.477 -0.1572 -0.9329 -0.2846 541MeOH O2 1622 3.168 2.717 0.601 -0.4508 0.3245 0.2174 541MeOH H3 1623 3.218 2.769 0.670 -2.2150 0.8087 1.2011 542MeOH Me1 1624 2.186 4.035 1.630 -0.5097 -0.3949 0.3238 542MeOH O2 1625 2.068 4.041 1.562 -0.1467 0.5472 -0.2378 542MeOH H3 1626 2.027 3.951 1.578 0.8232 0.0869 -0.2753 543MeOH Me1 1627 3.275 4.497 0.775 0.1990 -0.4740 -0.3144 543MeOH O2 1628 3.190 4.591 0.825 0.7620 -0.4151 0.5394 543MeOH H3 1629 3.166 4.552 0.915 -1.8860 3.4302 1.7423 544MeOH Me1 1630 2.789 2.596 1.406 -0.5000 0.0726 -0.4766 544MeOH O2 1631 2.687 2.604 1.496 -0.2821 -0.2624 -0.1945 544MeOH H3 1632 2.726 2.557 1.575 -1.4636 3.1432 2.7013 545MeOH Me1 1633 2.471 2.532 0.904 0.0936 -0.3415 -0.1716 545MeOH O2 1634 2.607 2.520 0.900 0.2214 0.9818 -0.2331 545MeOH H3 1635 2.629 2.474 0.814 -0.5223 0.2006 -0.0254 546MeOH Me1 1636 2.265 2.873 0.998 0.1565 0.4404 0.1998 546MeOH O2 1637 2.235 2.962 1.097 0.2473 0.3864 0.2759 546MeOH H3 1638 2.310 3.029 1.095 -0.7596 1.5747 1.0128 547MeOH Me1 1639 1.060 3.233 0.794 -0.7180 0.3512 0.8173 547MeOH O2 1640 1.109 3.179 0.680 -0.0346 0.3863 1.0890 547MeOH H3 1641 1.194 3.228 0.660 -0.0185 -0.1683 -0.3640 548MeOH Me1 1642 3.037 4.696 0.565 -0.6508 -0.1125 0.4135 548MeOH O2 1643 3.120 4.771 0.643 0.0543 0.2320 -0.6539 548MeOH H3 1644 3.164 4.709 0.708 0.4766 0.3926 -0.7856 549MeOH Me1 1645 1.317 2.528 0.082 0.4079 0.0856 0.1348 549MeOH O2 1646 1.204 2.452 0.085 0.2276 0.3770 0.8522 549MeOH H3 1647 1.221 2.400 0.169 1.2864 -2.2399 -0.8370 550MeOH Me1 1648 2.114 2.766 1.926 0.2062 -0.0502 0.3038 550MeOH O2 1649 2.236 2.794 1.873 -0.0311 0.1685 -0.1326 550MeOH H3 1650 2.274 2.709 1.835 -1.3641 0.2920 -1.8294 551MeOH Me1 1651 1.579 4.343 1.707 -0.9553 -0.2515 -0.5932 551MeOH O2 1652 1.555 4.472 1.744 0.0314 -0.1769 -0.1750 551MeOH H3 1653 1.456 4.473 1.757 0.0356 -2.8044 0.5859 552MeOH Me1 1654 1.070 4.000 0.856 0.0954 -0.3826 0.0079 552MeOH O2 1655 0.936 3.997 0.830 0.2101 0.1934 -0.6703 552MeOH H3 1656 0.888 3.993 0.918 -0.0106 1.6506 -0.6993 553MeOH Me1 1657 1.862 4.540 1.165 -0.2780 0.2645 -0.2113 553MeOH O2 1658 1.812 4.573 1.287 -0.2099 0.0389 -0.1222 553MeOH H3 1659 1.884 4.541 1.349 -0.5378 -1.9067 -0.6822 554MeOH Me1 1660 1.033 2.463 1.834 0.3475 0.0185 0.0638 554MeOH O2 1661 1.074 2.343 1.786 0.2027 0.1256 -0.3316 554MeOH H3 1662 0.996 2.306 1.736 -0.9076 -0.4317 1.6934 555MeOH Me1 1663 2.527 2.914 0.252 0.4113 -0.2999 0.4713 555MeOH O2 1664 2.563 2.836 0.147 -0.0289 -0.3239 0.3364 555MeOH H3 1665 2.486 2.776 0.124 0.1766 0.2830 -2.2586 556MeOH Me1 1666 1.513 3.991 1.489 0.3870 -0.6504 0.6510 556MeOH O2 1667 1.507 4.098 1.405 -0.6160 -0.7591 0.5759 556MeOH H3 1668 1.432 4.081 1.342 -0.1985 -1.0207 0.1440 557MeOH Me1 1669 2.845 4.142 1.569 -0.1731 -0.5408 -0.0886 557MeOH O2 1670 2.840 4.047 1.666 0.6676 0.4197 0.9146 557MeOH H3 1671 2.931 4.007 1.675 0.0006 -0.7590 3.1265 558MeOH Me1 1672 2.338 3.700 1.438 -0.0150 -0.1609 0.3907 558MeOH O2 1673 2.307 3.821 1.386 -0.0408 -0.3579 -0.0582 558MeOH H3 1674 2.389 3.864 1.348 -0.5182 0.4969 -0.1564 559MeOH Me1 1675 2.843 4.591 1.726 -0.3376 -0.1071 -0.4181 559MeOH O2 1676 2.784 4.619 1.845 -0.3218 0.3069 -0.5067 559MeOH H3 1677 2.853 4.672 1.894 -1.5244 1.4944 -0.0277 560MeOH Me1 1678 3.162 2.670 0.994 0.4787 0.5376 0.4474 560MeOH O2 1679 3.086 2.694 1.104 0.2176 -0.2713 0.4516 560MeOH H3 1680 3.142 2.664 1.182 0.3386 -1.7347 -0.1627 561MeOH Me1 1681 1.294 4.236 0.207 -0.3651 -0.0129 -0.1013 561MeOH O2 1682 1.260 4.104 0.208 -0.0306 -0.1015 -0.3933 561MeOH H3 1683 1.162 4.092 0.192 -0.8067 2.1115 1.9345 562MeOH Me1 1684 1.178 4.385 0.890 0.1473 0.0658 -0.2649 562MeOH O2 1685 1.085 4.474 0.845 0.3873 0.3636 -0.1686 562MeOH H3 1686 1.052 4.531 0.921 0.2140 -2.1960 1.8286 563MeOH Me1 1687 3.300 4.148 1.133 -0.2392 0.1676 -0.2639 563MeOH O2 1688 3.345 4.046 1.056 0.8862 -0.1377 0.7595 563MeOH H3 1689 3.266 3.984 1.059 -1.3069 2.4805 0.4288 564MeOH Me1 1690 1.808 3.053 0.746 -0.5489 -0.8823 -0.5030 564MeOH O2 1691 1.853 3.075 0.620 0.1565 -0.1219 -0.1256 564MeOH H3 1692 1.939 3.024 0.624 -0.6702 -1.6274 -0.7634 565MeOH Me1 1693 2.294 2.575 0.303 -0.6569 -0.1038 0.0236 565MeOH O2 1694 2.423 2.616 0.315 -0.4656 -0.4803 -0.6653 565MeOH H3 1695 2.469 2.579 0.234 -2.1057 0.4708 -2.1002 566MeOH Me1 1696 2.788 3.195 1.271 0.2493 0.0534 -0.3608 566MeOH O2 1697 2.881 3.290 1.245 0.1739 0.2347 0.0273 566MeOH H3 1698 2.843 3.379 1.268 -1.2867 0.0108 -1.3396 567MeOH Me1 1699 3.125 4.480 1.530 -0.4291 -0.0189 0.9058 567MeOH O2 1700 3.168 4.551 1.637 -0.0207 0.7665 0.2332 567MeOH H3 1701 3.160 4.487 1.713 -2.5217 -0.8609 -1.2665 568MeOH Me1 1702 1.997 3.744 0.516 0.3966 -0.4990 0.3219 568MeOH O2 1703 2.019 3.681 0.635 -0.0226 -0.0690 0.6319 568MeOH H3 1704 1.931 3.686 0.683 0.0136 -3.0077 1.1515 569MeOH Me1 1705 1.331 3.455 0.571 -0.3297 -0.0310 -0.1445 569MeOH O2 1706 1.319 3.320 0.582 0.3439 -0.0789 0.0324 569MeOH H3 1707 1.273 3.283 0.502 0.6102 -0.7356 0.1786 570MeOH Me1 1708 2.740 4.480 0.723 0.2087 -0.6204 -0.5186 570MeOH O2 1709 2.865 4.517 0.763 -0.1715 0.1833 -0.0431 570MeOH H3 1710 2.919 4.433 0.766 0.4335 0.2610 -3.6277 571MeOH Me1 1711 2.753 3.361 0.708 -0.0078 0.3467 -0.2567 571MeOH O2 1712 2.883 3.350 0.746 -0.1446 0.0901 0.1499 571MeOH H3 1713 2.879 3.256 0.779 2.2011 -0.2273 -0.2652 572MeOH Me1 1714 1.217 2.711 2.074 -0.3768 -0.0871 0.0532 572MeOH O2 1715 1.137 2.811 2.119 -0.0685 0.3215 -0.3043 572MeOH H3 1716 1.139 2.815 2.219 -1.1663 2.2241 -0.2986 573MeOH Me1 1717 2.921 4.219 0.916 0.2828 0.0058 0.1115 573MeOH O2 1718 3.006 4.265 0.820 0.0477 0.1319 -0.0380 573MeOH H3 1719 3.061 4.189 0.786 -1.9441 -1.9361 1.0200 574MeOH Me1 1720 1.253 3.832 1.659 0.0923 -0.3651 0.1828 574MeOH O2 1721 1.270 3.699 1.681 -0.0372 -0.3576 0.3315 574MeOH H3 1722 1.265 3.657 1.590 2.5812 0.2334 -0.1963 575MeOH Me1 1723 2.242 4.582 0.080 -0.2237 -0.2473 -0.2095 575MeOH O2 1724 2.274 4.570 0.211 -0.1828 -0.7025 -0.2566 575MeOH H3 1725 2.348 4.503 0.219 0.1164 -0.6933 -2.3905 576MeOH Me1 1726 2.512 2.526 2.034 0.1496 0.1241 0.2373 576MeOH O2 1727 2.556 2.602 1.930 0.2767 -0.0441 0.1682 576MeOH H3 1728 2.486 2.596 1.859 -0.6511 4.5050 0.3945 577MeOH Me1 1729 2.019 4.514 1.571 -0.9802 -0.0464 -0.3604 577MeOH O2 1730 2.018 4.490 1.437 0.2054 -0.2491 -0.3435 577MeOH H3 1731 2.044 4.395 1.421 1.8920 0.2505 -0.7539 578MeOH Me1 1732 1.699 3.972 0.530 -0.0454 -0.7551 0.0523 578MeOH O2 1733 1.581 4.037 0.551 0.3625 0.1698 -0.5084 578MeOH H3 1734 1.555 4.111 0.488 1.2653 0.0590 -1.0427 579MeOH Me1 1735 2.403 3.532 1.022 -0.1026 0.6342 -0.2809 579MeOH O2 1736 2.308 3.478 0.942 0.0475 0.1489 -0.1372 579MeOH H3 1737 2.306 3.534 0.859 0.3909 0.6953 0.2197 580MeOH Me1 1738 0.862 3.724 1.989 -0.1472 -0.1108 -0.0701 580MeOH O2 1739 0.833 3.855 2.013 -0.3865 -0.0700 -0.5777 580MeOH H3 1740 0.839 3.854 2.112 -0.0441 0.9894 -0.5758 581MeOH Me1 1741 2.279 3.013 1.548 -0.4954 -0.3352 -0.1005 581MeOH O2 1742 2.176 3.080 1.606 0.1011 0.4756 0.0431 581MeOH H3 1743 2.096 3.021 1.594 1.0260 -0.5928 -1.2054 582MeOH Me1 1744 2.268 4.811 1.749 -0.3283 0.6659 -0.5195 582MeOH O2 1745 2.182 4.815 1.855 -0.3075 -0.3787 -0.4507 582MeOH H3 1746 2.089 4.811 1.819 0.0661 0.2537 -1.5334 583MeOH Me1 1747 1.600 3.920 1.052 0.1798 -0.1533 0.1797 583MeOH O2 1748 1.666 3.861 0.949 0.1873 0.2381 -0.0424 583MeOH H3 1749 1.601 3.851 0.873 1.5944 1.0134 -1.3936 584MeOH Me1 1750 2.098 3.016 0.449 0.3083 0.0422 0.3332 584MeOH O2 1751 2.103 2.980 0.580 -0.3185 -0.4251 0.2338 584MeOH H3 1752 2.132 2.884 0.584 -0.7407 -0.6371 -1.3031 585MeOH Me1 1753 1.174 3.661 1.034 -0.1476 0.5630 0.0946 585MeOH O2 1754 1.257 3.625 0.933 -0.3937 -0.1427 0.1407 585MeOH H3 1755 1.278 3.527 0.933 -1.0748 -0.2972 0.8946 586MeOH Me1 1756 2.532 3.932 1.656 0.1017 0.5793 -0.2220 586MeOH O2 1757 2.655 3.886 1.691 -0.3042 -0.1901 0.2250 586MeOH H3 1758 2.729 3.950 1.670 -0.9733 -0.3884 -3.3431 587MeOH Me1 1759 1.130 2.744 1.685 0.5695 -0.1617 -0.6069 587MeOH O2 1760 1.213 2.851 1.701 0.4578 -0.1460 -0.1083 587MeOH H3 1761 1.148 2.925 1.685 -1.1177 -1.3563 0.4397 588MeOH Me1 1762 2.140 2.639 0.699 -0.1322 0.2111 -0.3743 588MeOH O2 1763 2.192 2.748 0.637 0.2205 0.0173 -0.4255 588MeOH H3 1764 2.288 2.729 0.618 -0.2887 -2.7768 -0.6647 589MeOH Me1 1765 1.729 4.248 0.806 0.6716 -0.1837 0.2272 589MeOH O2 1766 1.727 4.384 0.805 0.3489 -0.1873 -0.0074 589MeOH H3 1767 1.824 4.410 0.805 0.5526 -0.8124 1.9477 590MeOH Me1 1768 3.332 4.547 0.390 -0.3337 -0.2436 -1.0106 590MeOH O2 1769 3.435 4.458 0.394 0.5903 0.8430 0.0528 590MeOH H3 1770 3.518 4.511 0.374 0.7300 0.0398 -1.6488 591MeOH Me1 1771 1.490 4.377 0.502 -0.1099 0.5132 -0.1554 591MeOH O2 1772 1.545 4.279 0.426 -0.5462 0.0331 0.1470 591MeOH H3 1773 1.628 4.311 0.382 -1.1916 1.7470 0.1109 592MeOH Me1 1774 1.154 3.196 0.258 0.2863 0.1165 -0.1528 592MeOH O2 1775 1.225 3.278 0.340 0.1347 0.5179 -0.4203 592MeOH H3 1776 1.321 3.256 0.321 0.1601 -1.5790 1.6483 593MeOH Me1 1777 3.098 3.113 1.826 -0.3714 0.1358 -0.2507 593MeOH O2 1778 3.197 3.156 1.742 0.0158 0.0448 0.1539 593MeOH H3 1779 3.168 3.118 1.654 0.4014 -0.6188 0.3140 594MeOH Me1 1780 2.812 3.023 0.704 -0.3078 0.0829 -0.1752 594MeOH O2 1781 2.864 3.079 0.816 -0.2605 -0.0646 -0.1236 594MeOH H3 1782 2.875 3.006 0.884 -1.3196 0.1729 0.3270 595MeOH Me1 1783 2.269 2.685 1.352 -0.2548 0.2422 -0.3214 595MeOH O2 1784 2.351 2.639 1.449 -0.2279 0.8333 -0.0562 595MeOH H3 1785 2.440 2.684 1.441 -0.2997 1.1443 0.8097 596MeOH Me1 1786 2.319 4.048 0.596 0.4469 0.2837 -0.2718 596MeOH O2 1787 2.434 4.041 0.668 0.2427 0.0039 0.0284 596MeOH H3 1788 2.411 4.034 0.765 0.5817 0.8088 0.1753 597MeOH Me1 1789 1.425 2.966 0.749 0.6446 -0.0080 -0.0774 597MeOH O2 1790 1.407 3.067 0.838 -0.5631 0.1447 -0.4763 597MeOH H3 1791 1.475 3.056 0.911 -0.9562 -0.4745 -0.1921 598MeOH Me1 1792 3.120 3.552 0.192 0.0005 0.2872 -0.2297 598MeOH O2 1793 3.066 3.457 0.110 0.0079 0.2099 -0.1449 598MeOH H3 1794 3.152 3.416 0.080 -0.9592 -3.5151 1.5792 599MeOH Me1 1795 2.198 3.752 1.840 0.0849 0.3186 -0.2479 599MeOH O2 1796 2.211 3.812 1.961 -0.1785 -0.6502 0.2686 599MeOH H3 1797 2.273 3.888 1.943 0.7599 -1.6255 -0.7602 600MeOH Me1 1798 1.494 4.047 2.002 0.2187 -0.3988 -0.0623 600MeOH O2 1799 1.466 3.970 2.111 0.6683 -0.0241 0.3172 600MeOH H3 1800 1.430 3.884 2.074 0.0441 0.3233 0.0976 601MeOH Me1 1801 2.836 2.647 0.755 0.4214 -0.1218 0.2217 601MeOH O2 1802 2.928 2.614 0.661 -0.0882 0.1693 -0.3861 601MeOH H3 1803 3.019 2.652 0.679 -0.0772 -0.0462 0.0250 602MeOH Me1 1804 1.519 2.868 1.094 -0.0774 0.7071 -0.0891 602MeOH O2 1805 1.557 2.983 1.033 -0.0890 0.4133 -0.6536 602MeOH H3 1806 1.646 3.013 1.068 -1.0404 3.1363 -0.3593 603MeOH Me1 1807 1.950 2.815 1.210 0.0357 -0.3506 0.1569 603MeOH O2 1808 1.975 2.936 1.152 0.1186 -0.3604 0.1729 603MeOH H3 1809 2.071 2.948 1.128 -0.7577 2.7581 -2.4166 604MeOH Me1 1810 1.724 2.695 0.898 -0.5521 0.2004 -0.5044 604MeOH O2 1811 1.752 2.565 0.922 0.1243 0.4230 -0.0487 604MeOH H3 1812 1.728 2.524 0.833 1.6058 2.6238 -1.5422 605MeOH Me1 1813 0.936 2.734 0.313 0.2552 -1.1043 -0.3063 605MeOH O2 1814 1.061 2.787 0.326 -0.3320 0.0874 0.6392 605MeOH H3 1815 1.060 2.844 0.409 -0.3629 0.3807 0.4390 606MeOH Me1 1816 3.304 4.224 0.193 0.1095 -0.0369 -0.2665 606MeOH O2 1817 3.427 4.235 0.250 0.0433 0.2168 -0.1724 606MeOH H3 1818 3.419 4.313 0.311 1.2171 0.8321 -0.7719 607MeOH Me1 1819 3.077 3.031 1.414 -0.1420 0.1156 -0.1070 607MeOH O2 1820 3.186 3.012 1.492 -0.4425 -0.4757 0.1708 607MeOH H3 1821 3.246 2.934 1.473 0.2658 -0.2720 1.4009 608MeOH Me1 1822 1.694 3.585 0.770 0.4180 0.3305 0.0969 608MeOH O2 1823 1.779 3.691 0.780 0.0537 0.6905 -0.5214 608MeOH H3 1824 1.741 3.762 0.839 1.1089 -0.0355 1.1112 609MeOH Me1 1825 3.295 3.462 1.208 -0.1455 0.0334 1.0517 609MeOH O2 1826 3.327 3.332 1.181 -0.2307 0.2087 0.0669 609MeOH H3 1827 3.241 3.284 1.162 -0.4577 0.4650 0.4323 610MeOH Me1 1828 2.225 3.335 0.308 0.1427 0.0121 0.0474 610MeOH O2 1829 2.247 3.429 0.404 0.2331 0.3085 -0.2659 610MeOH H3 1830 2.196 3.395 0.483 -0.7940 2.3377 0.0104 611MeOH Me1 1831 2.346 3.671 0.629 -0.4475 -0.2136 0.2864 611MeOH O2 1832 2.264 3.604 0.715 -0.9449 0.2358 0.1737 611MeOH H3 1833 2.170 3.622 0.686 -0.0710 2.9265 -1.3631 612MeOH Me1 1834 2.482 3.279 1.386 -0.8238 -0.3216 -0.4383 612MeOH O2 1835 2.453 3.344 1.271 0.3832 0.5908 -0.2457 612MeOH H3 1836 2.360 3.382 1.272 0.3421 0.4826 0.2330 613MeOH Me1 1837 2.485 4.382 0.361 0.2847 -0.4095 0.1872 613MeOH O2 1838 2.427 4.373 0.238 0.0978 0.5124 0.2030 613MeOH H3 1839 2.398 4.278 0.235 0.2052 0.5025 -1.1054 614MeOH Me1 1840 3.128 2.510 0.173 -0.1252 0.2741 0.0093 614MeOH O2 1841 3.055 2.462 0.069 0.2471 0.0804 -0.1652 614MeOH H3 1842 3.071 2.528 -0.004 0.8399 -0.2109 -0.3022 615MeOH Me1 1843 1.946 3.978 0.002 -0.8891 0.4631 -0.4747 615MeOH O2 1844 1.927 3.928 -0.123 0.0181 -0.2323 -0.3420 615MeOH H3 1845 1.832 3.897 -0.125 0.0331 -0.2401 -1.4838 616MeOH Me1 1846 2.597 3.888 0.229 -0.2808 -0.0478 -0.0982 616MeOH O2 1847 2.470 3.902 0.274 -0.1183 0.0756 0.3285 616MeOH H3 1848 2.442 3.806 0.281 0.6567 -0.2188 -0.4809 617MeOH Me1 1849 1.755 3.394 0.467 0.4465 0.1177 -0.1440 617MeOH O2 1850 1.889 3.399 0.442 0.2980 0.4615 -0.8857 617MeOH H3 1851 1.931 3.354 0.520 -2.6563 -1.7394 -0.3706 618MeOH Me1 1852 1.293 3.257 1.246 -0.5586 0.2153 0.3020 618MeOH O2 1853 1.307 3.340 1.353 0.1022 0.4281 0.0559 618MeOH H3 1854 1.338 3.282 1.428 -0.8280 2.2071 1.9324 619MeOH Me1 1855 1.181 4.593 0.415 0.5313 -0.3827 0.0717 619MeOH O2 1856 1.080 4.577 0.325 0.5189 -0.2181 0.0558 619MeOH H3 1857 1.116 4.620 0.242 0.3338 0.2829 0.2315 620MeOH Me1 1858 1.271 3.677 2.054 -0.1563 0.1416 0.0843 620MeOH O2 1859 1.401 3.715 2.070 -0.1264 0.0125 0.1466 620MeOH H3 1860 1.447 3.673 1.992 -1.2040 -0.7929 -0.0907 621MeOH Me1 1861 1.035 3.688 0.675 -0.6886 0.2374 -0.0479 621MeOH O2 1862 1.079 3.691 0.546 -0.6087 0.5163 -0.0140 621MeOH H3 1863 1.080 3.785 0.512 1.3958 0.1723 -1.0767 622MeOH Me1 1864 3.330 2.955 0.832 -0.1192 0.3077 0.2113 622MeOH O2 1865 3.234 2.926 0.740 0.3892 -0.1561 -0.1787 622MeOH H3 1866 3.186 3.009 0.712 -3.2168 -1.9355 0.1766 623MeOH Me1 1867 2.996 2.439 1.980 -0.1837 0.7846 -0.0162 623MeOH O2 1868 2.957 2.403 1.855 0.2385 -0.4042 0.1866 623MeOH H3 1869 2.858 2.392 1.847 0.2701 -0.9717 0.4795 624MeOH Me1 1870 1.962 4.019 2.024 0.2992 0.0009 0.0803 624MeOH O2 1871 1.957 4.018 2.160 -0.3756 -0.6216 0.0590 624MeOH H3 1872 1.861 4.032 2.184 -0.9087 1.0981 -2.6923 625MeOH Me1 1873 1.383 3.260 1.652 -0.1607 -0.1363 0.0206 625MeOH O2 1874 1.396 3.177 1.546 0.1326 -0.0332 -0.0245 625MeOH H3 1875 1.455 3.100 1.570 2.8225 1.8491 -0.0359 626MeOH Me1 1876 2.662 3.949 1.284 0.0450 -0.0340 0.2503 626MeOH O2 1877 2.540 3.982 1.337 0.0916 0.1808 0.2251 626MeOH H3 1878 2.557 4.074 1.371 0.7422 0.1050 0.1381 627MeOH Me1 1879 2.781 3.092 2.074 0.0439 0.1829 0.3080 627MeOH O2 1880 2.659 3.100 2.135 -0.0858 0.0773 0.0597 627MeOH H3 1881 2.589 3.145 2.080 -0.2204 3.4117 2.7029 628MeOH Me1 1882 1.805 3.877 1.682 -0.2944 -0.8191 0.3745 628MeOH O2 1883 1.920 3.846 1.616 -0.1420 0.8878 -0.1899 628MeOH H3 1884 1.905 3.767 1.557 -0.3264 1.5214 -1.0070 629MeOH Me1 1885 1.729 3.661 1.386 0.2249 0.6216 0.3633 629MeOH O2 1886 1.835 3.623 1.463 0.2863 0.3237 0.1368 629MeOH H3 1887 1.856 3.526 1.454 -0.6647 0.1742 -0.6623 630MeOH Me1 1888 1.819 4.639 0.074 -0.1538 -0.0605 0.0578 630MeOH O2 1889 1.915 4.686 -0.011 0.1489 0.0969 0.4798 630MeOH H3 1890 1.957 4.765 0.035 -1.8065 1.0004 0.8282 631MeOH Me1 1891 2.415 4.060 2.024 0.2576 0.2153 -0.0792 631MeOH O2 1892 2.328 4.062 1.919 0.6523 -0.0111 -0.4173 631MeOH H3 1893 2.280 4.150 1.909 -0.5493 -0.5322 0.4678 632MeOH Me1 1894 3.306 2.666 1.809 -0.5452 0.3622 -0.2148 632MeOH O2 1895 3.402 2.762 1.811 -0.0102 -0.1667 -0.1202 632MeOH H3 1896 3.416 2.794 1.905 1.1435 -3.5805 1.0323 633MeOH Me1 1897 2.332 4.533 0.695 -0.1721 0.5716 -0.0970 633MeOH O2 1898 2.445 4.601 0.730 0.1970 -0.0308 -0.0821 633MeOH H3 1899 2.464 4.583 0.826 1.3396 3.7489 0.5607 634MeOH Me1 1900 2.645 2.935 1.455 0.8288 -0.6304 -0.1471 634MeOH O2 1901 2.557 2.844 1.505 0.2093 -0.0779 -0.2096 634MeOH H3 1902 2.606 2.762 1.536 -0.5956 -0.9078 -1.0825 635MeOH Me1 1903 2.904 2.816 1.692 0.0617 -0.7828 -0.7324 635MeOH O2 1904 2.776 2.790 1.729 0.1921 -0.4748 -0.0460 635MeOH H3 1905 2.785 2.753 1.821 1.3380 -2.1075 -0.7708 636MeOH Me1 1906 0.878 2.861 1.407 -0.4633 -0.0431 0.0108 636MeOH O2 1907 0.809 2.782 1.493 -0.3568 0.0661 0.1955 636MeOH H3 1908 0.826 2.808 1.588 0.5737 -0.4120 0.1765 637MeOH Me1 1909 3.382 3.692 0.438 -0.4712 0.1396 -0.0655 637MeOH O2 1910 3.289 3.631 0.516 -0.1403 -0.1360 0.1165 637MeOH H3 1911 3.305 3.668 0.607 1.8787 1.1105 -0.6897 638MeOH Me1 1912 3.309 3.456 1.803 0.3108 -0.1001 -0.1125 638MeOH O2 1913 3.337 3.338 1.866 -0.3229 -0.1509 0.0786 638MeOH H3 1914 3.311 3.256 1.816 1.4813 -0.1268 -0.9719 639MeOH Me1 1915 0.941 4.601 1.536 0.2419 0.2166 -0.0583 639MeOH O2 1916 1.063 4.626 1.592 0.1418 0.4573 0.0523 639MeOH H3 1917 1.126 4.664 1.524 1.2037 2.4750 2.0648 640MeOH Me1 1918 2.229 4.081 0.124 0.1996 -0.1625 0.5415 640MeOH O2 1919 2.291 4.099 0.243 -0.1058 -0.2883 0.7220 640MeOH H3 1920 2.365 4.034 0.259 0.1996 0.3219 1.8874 641MeOH Me1 1921 2.601 2.500 0.025 -0.0212 0.6700 0.2604 641MeOH O2 1922 2.589 2.489 0.159 0.4898 -0.0492 0.2528 641MeOH H3 1923 2.680 2.472 0.198 -0.7205 -1.8165 2.6300 642MeOH Me1 1924 1.680 3.048 1.980 -0.5687 -0.3021 0.0238 642MeOH O2 1925 1.577 3.127 1.940 -0.4501 -0.4121 -0.4965 642MeOH H3 1926 1.509 3.067 1.898 -0.0953 0.0392 -1.7601 643MeOH Me1 1927 1.271 4.037 1.132 0.5445 0.2330 -0.2793 643MeOH O2 1928 1.286 4.049 1.267 0.2117 0.2922 -0.2475 643MeOH H3 1929 1.197 4.087 1.293 -0.0910 -0.5558 -0.0362 644MeOH Me1 1930 2.547 4.564 1.080 -0.2586 0.8003 -0.0341 644MeOH O2 1931 2.431 4.545 1.012 -0.3061 -0.4270 0.3695 644MeOH H3 1932 2.419 4.445 1.006 -0.9464 -0.3004 -0.8805 645MeOH Me1 1933 3.196 4.630 1.194 -0.2750 -0.2653 0.4432 645MeOH O2 1934 3.201 4.531 1.101 -0.2576 0.0912 0.0615 645MeOH H3 1935 3.295 4.532 1.067 -0.5289 -0.2766 -0.7465 646MeOH Me1 1936 3.079 3.951 0.753 0.2834 -0.0961 0.3704 646MeOH O2 1937 3.148 4.063 0.720 -0.2135 -0.1318 -0.8022 646MeOH H3 1938 3.239 4.029 0.695 -0.5369 -0.5540 -1.4398 647MeOH Me1 1939 1.021 2.652 0.653 -0.0889 0.2045 -0.2415 647MeOH O2 1940 0.936 2.546 0.647 -0.0643 0.1932 -0.3957 647MeOH H3 1941 0.910 2.525 0.742 1.5975 1.5287 0.4147 648MeOH Me1 1942 2.609 4.329 1.866 0.1900 -0.4675 0.0613 648MeOH O2 1943 2.606 4.457 1.913 -0.3240 -0.3203 -0.3655 648MeOH H3 1944 2.687 4.510 1.892 1.0874 -1.7207 1.2272 649MeOH Me1 1945 2.151 4.285 2.246 -0.4343 0.3070 0.0561 649MeOH O2 1946 2.036 4.234 2.298 0.1587 -0.2797 0.8177 649MeOH H3 1947 2.017 4.153 2.243 -0.2610 1.1944 -1.3311 650MeOH Me1 1948 0.241 3.968 3.074 0.1745 0.2305 -0.1266 650MeOH O2 1949 0.334 3.893 3.137 -0.3064 -0.3479 -0.1046 650MeOH H3 1950 0.323 3.914 3.234 0.0098 0.9142 -0.3299 651MeOH Me1 1951 1.867 4.817 3.459 0.2439 0.6345 0.1962 651MeOH O2 1952 1.957 4.726 3.504 0.1000 0.3634 -0.0699 651MeOH H3 1953 1.922 4.668 3.578 3.0227 -2.2558 -0.5570 652MeOH Me1 1954 1.047 3.904 2.270 -0.1386 -0.1902 -0.5097 652MeOH O2 1955 0.913 3.887 2.250 -0.0657 -0.7819 -0.5148 652MeOH H3 1956 0.886 3.826 2.324 0.6785 1.9017 2.1929 653MeOH Me1 1957 0.940 4.471 3.553 -0.2802 0.2074 -0.0885 653MeOH O2 1958 1.006 4.575 3.612 0.0374 0.0567 -0.1781 653MeOH H3 1959 1.037 4.535 3.699 -0.1033 -0.1440 -0.2174 654MeOH Me1 1960 1.237 5.948 2.536 -0.2158 -0.1782 0.3658 654MeOH O2 1961 1.309 5.986 2.427 -0.2274 -0.2382 0.3372 654MeOH H3 1962 1.358 5.906 2.393 -3.8314 -2.8941 0.7751 655MeOH Me1 1963 1.695 4.228 3.922 -0.6444 -0.1500 -0.4379 655MeOH O2 1964 1.608 4.254 4.024 0.0762 -0.1670 0.1876 655MeOH H3 1965 1.521 4.214 3.996 0.8100 -1.4686 -0.3324 656MeOH Me1 1966 0.653 5.963 3.267 0.4048 -0.2506 -0.2489 656MeOH O2 1967 0.675 5.912 3.391 -0.0225 -0.3335 -0.2041 656MeOH H3 1968 0.772 5.888 3.395 -0.5271 -2.3405 1.8369 657MeOH Me1 1969 0.216 4.773 2.327 0.2724 -0.0852 0.3895 657MeOH O2 1970 0.297 4.849 2.249 0.0861 -0.3684 -0.0873 657MeOH H3 1971 0.333 4.917 2.313 0.7791 -0.1173 -0.7234 658MeOH Me1 1972 1.723 4.944 4.120 0.8260 -0.4674 -0.0472 658MeOH O2 1973 1.733 4.905 3.990 0.2015 -0.0166 -0.2349 658MeOH H3 1974 1.762 4.986 3.938 0.5776 0.1716 0.2620 659MeOH Me1 1975 2.218 5.151 2.396 -0.3008 0.0203 -0.0451 659MeOH O2 1976 2.111 5.234 2.389 0.2101 0.6583 -0.3738 659MeOH H3 1977 2.122 5.312 2.451 -1.0826 0.3645 0.2515 660MeOH Me1 1978 2.464 4.725 2.900 -0.0630 0.1732 -0.0367 660MeOH O2 1979 2.423 4.855 2.904 -0.0987 0.1335 0.9436 660MeOH H3 1980 2.329 4.875 2.932 0.1073 1.9929 0.4427 661MeOH Me1 1981 1.313 5.391 3.378 -0.3811 -0.7968 0.1173 661MeOH O2 1982 1.250 5.432 3.491 -0.1919 -0.2232 0.0197 661MeOH H3 1983 1.230 5.358 3.555 0.3556 -1.2882 -0.9966 662MeOH Me1 1984 1.300 5.933 3.239 0.2899 -0.3876 -0.1107 662MeOH O2 1985 1.305 5.864 3.122 0.1432 -0.0184 -0.3370 662MeOH H3 1986 1.404 5.856 3.115 0.3079 0.9012 0.7473 663MeOH Me1 1987 2.496 4.493 2.226 -0.2790 -0.6246 0.5585 663MeOH O2 1988 2.444 4.569 2.126 0.5107 -0.5873 0.1620 663MeOH H3 1989 2.505 4.562 2.048 -0.4137 -0.4116 -0.5932 664MeOH Me1 1990 2.538 4.155 4.202 -0.2677 0.0814 0.2597 664MeOH O2 1991 2.592 4.037 4.161 0.2522 0.3402 0.1875 664MeOH H3 1992 2.687 4.028 4.190 -0.1601 -0.0463 1.5215 665MeOH Me1 1993 0.420 3.659 2.901 0.4670 -0.2298 0.3455 665MeOH O2 1994 0.439 3.791 2.928 -0.4123 -0.0882 0.3026 665MeOH H3 1995 0.401 3.809 3.019 -0.7483 -0.3682 0.2212 666MeOH Me1 1996 0.189 3.656 3.464 0.1306 -0.0334 -0.1631 666MeOH O2 1997 0.263 3.729 3.551 0.3631 -0.3064 -0.1330 666MeOH H3 1998 0.231 3.700 3.641 -2.9265 -0.4789 -1.2384 667MeOH Me1 1999 1.823 6.060 2.730 -0.0847 0.3611 -0.5606 667MeOH O2 2000 1.734 6.057 2.833 0.7866 -0.3806 0.1827 667MeOH H3 2001 1.681 5.972 2.838 -2.8609 1.7832 2.3860 668MeOH Me1 2002 1.502 4.844 2.274 0.1635 0.2237 0.1422 668MeOH O2 2003 1.510 4.881 2.405 0.0526 -0.0195 0.2176 668MeOH H3 2004 1.473 4.802 2.454 1.8625 -1.6304 -0.8487 669MeOH Me1 2005 1.205 4.576 2.818 -0.2362 -0.0731 0.2126 669MeOH O2 2006 1.209 4.518 2.694 0.2615 0.0687 0.1630 669MeOH H3 2007 1.197 4.421 2.710 0.5943 0.1340 0.8673 670MeOH Me1 2008 2.289 5.421 3.920 -0.6613 0.1300 0.0733 670MeOH O2 2009 2.306 5.555 3.926 0.0380 0.0662 -0.3370 670MeOH H3 2010 2.363 5.576 4.005 -0.7921 0.0116 0.2952 671MeOH Me1 2011 1.651 4.385 3.090 0.1164 0.2089 0.3102 671MeOH O2 2012 1.575 4.359 3.199 -0.5243 0.2603 -0.1133 671MeOH H3 2013 1.571 4.443 3.253 0.7455 0.3851 -0.1800 672MeOH Me1 2014 1.907 5.254 2.684 -0.5065 -0.6549 -0.3059 672MeOH O2 2015 1.824 5.259 2.792 0.3340 0.6156 0.3018 672MeOH H3 2016 1.728 5.249 2.767 0.8576 -0.9019 -1.2848 673MeOH Me1 2017 0.404 5.670 3.990 -0.2707 0.0711 -0.8166 673MeOH O2 2018 0.442 5.748 3.885 -0.3615 0.1686 -0.7772 673MeOH H3 2019 0.364 5.791 3.839 -0.0948 2.2080 0.5440 674MeOH Me1 2020 0.972 4.462 3.185 0.1823 -0.0525 0.3827 674MeOH O2 2021 0.927 4.334 3.196 -0.1664 0.0564 0.2230 674MeOH H3 2022 1.004 4.276 3.223 1.5290 0.7394 -2.6928 675MeOH Me1 2023 1.905 4.803 2.233 0.2734 -0.0990 -0.1216 675MeOH O2 2024 1.939 4.682 2.183 0.3354 -0.5771 1.0355 675MeOH H3 2025 2.039 4.678 2.181 0.3777 0.4392 0.2882 676MeOH Me1 2026 1.855 4.467 2.499 -0.1751 0.0781 -0.5422 676MeOH O2 2027 1.891 4.336 2.504 0.0094 0.1544 0.3672 676MeOH H3 2028 1.963 4.319 2.436 0.6566 3.4644 0.0595 677MeOH Me1 2029 0.708 4.553 2.287 -0.7596 0.0796 0.2607 677MeOH O2 2030 0.608 4.475 2.335 -0.5386 -0.1737 0.3126 677MeOH H3 2031 0.618 4.384 2.296 0.8055 0.3718 -0.6772 678MeOH Me1 2032 0.512 4.883 3.469 0.3468 -0.0071 0.0045 678MeOH O2 2033 0.419 4.816 3.543 0.4120 -0.0863 0.0148 678MeOH H3 2034 0.398 4.726 3.507 -0.4936 -0.4063 1.2706 679MeOH Me1 2035 1.261 4.534 3.433 -0.1086 0.0025 0.0467 679MeOH O2 2036 1.340 4.633 3.384 -0.3792 0.3894 0.3773 679MeOH H3 2037 1.292 4.661 3.300 0.3687 -0.2485 -0.2843 680MeOH Me1 2038 0.351 5.407 3.628 -0.2880 0.2125 0.0063 680MeOH O2 2039 0.249 5.354 3.556 0.1937 -0.2782 -0.3153 680MeOH H3 2040 0.169 5.362 3.614 -0.4299 0.0124 -1.1929 681MeOH Me1 2041 0.700 4.134 2.184 0.2657 0.3824 0.5963 681MeOH O2 2042 0.600 4.221 2.217 -0.1389 0.1027 0.1074 681MeOH H3 2043 0.507 4.186 2.214 0.2562 -1.4113 2.5497 682MeOH Me1 2044 2.543 5.748 3.988 0.0978 0.2689 -0.1914 682MeOH O2 2045 2.506 5.648 4.073 0.6982 -0.0322 -0.2748 682MeOH H3 2046 2.583 5.638 4.136 0.2191 2.7642 0.9376 683MeOH Me1 2047 0.097 4.581 3.626 -0.1501 0.0725 0.5916 683MeOH O2 2048 0.156 4.477 3.562 -0.3657 0.2310 0.1290 683MeOH H3 2049 0.163 4.489 3.463 -0.7475 -0.7077 -0.0223 684MeOH Me1 2050 1.824 4.963 2.918 -0.1683 -0.0227 0.1108 684MeOH O2 2051 1.852 5.077 2.988 0.3211 -0.1201 0.0781 684MeOH H3 2052 1.864 5.156 2.928 2.5870 -1.7485 -1.8021 685MeOH Me1 2053 2.102 4.826 2.661 -0.6309 -0.3558 -0.3784 685MeOH O2 2054 2.146 4.807 2.788 0.7976 0.1576 -0.7771 685MeOH H3 2055 2.143 4.707 2.801 2.8255 0.3089 1.7625 686MeOH Me1 2056 0.601 4.596 3.034 -0.0775 0.8783 0.0345 686MeOH O2 2057 0.469 4.573 3.015 0.0186 -0.0341 0.4286 686MeOH H3 2058 0.457 4.485 2.968 0.7621 -0.9277 1.8690 687MeOH Me1 2059 2.029 5.621 3.357 0.1367 -0.0351 -0.0915 687MeOH O2 2060 1.979 5.745 3.334 -0.1822 -0.1613 -0.0812 687MeOH H3 2061 2.025 5.793 3.259 2.8746 -1.0792 1.0977 688MeOH Me1 2062 1.079 4.795 2.255 -0.3868 0.3312 0.9565 688MeOH O2 2063 1.084 4.663 2.286 -0.4221 0.1651 0.2748 688MeOH H3 2064 1.062 4.652 2.383 1.2251 1.6488 0.8766 689MeOH Me1 2065 1.705 4.015 2.698 -0.3818 0.0524 0.1985 689MeOH O2 2066 1.594 3.955 2.648 -0.0070 -0.0382 -0.5481 689MeOH H3 2067 1.605 3.907 2.561 -0.5152 0.2207 -0.7596 690MeOH Me1 2068 0.041 4.562 2.555 -0.4100 -0.0556 -0.1992 690MeOH O2 2069 -0.089 4.594 2.579 -0.4179 -0.2653 0.0485 690MeOH H3 2070 -0.105 4.693 2.579 -0.5573 -0.2879 0.1697 691MeOH Me1 2071 1.156 5.062 3.352 -0.0935 -0.2585 0.0257 691MeOH O2 2072 1.103 5.151 3.264 0.3148 0.0300 0.0703 691MeOH H3 2073 1.015 5.184 3.297 -0.7739 -1.2479 -1.3664 692MeOH Me1 2074 2.425 5.826 2.150 0.8573 -0.4232 0.7138 692MeOH O2 2075 2.330 5.729 2.151 0.1364 0.2541 0.0413 692MeOH H3 2076 2.347 5.659 2.082 -2.0587 -1.1457 0.8153 693MeOH Me1 2077 0.063 6.067 2.633 0.2480 0.0428 -0.0732 693MeOH O2 2078 0.099 6.041 2.761 -0.0620 -0.3117 -0.0568 693MeOH H3 2079 0.199 6.038 2.758 -0.1041 -1.2261 -1.1163 694MeOH Me1 2080 2.095 4.700 3.914 0.3638 -0.1737 0.3159 694MeOH O2 2081 2.058 4.593 3.988 0.4398 -0.5814 -0.2281 694MeOH H3 2082 1.991 4.619 4.058 1.2348 -0.7706 0.6255 695MeOH Me1 2083 2.274 4.365 2.554 0.2061 0.2414 -0.5202 695MeOH O2 2084 2.358 4.380 2.660 0.1698 -0.2986 -0.4105 695MeOH H3 2085 2.419 4.455 2.634 -0.6419 0.6608 0.3380 696MeOH Me1 2086 0.538 5.019 2.822 -0.0453 -0.6404 0.2376 696MeOH O2 2087 0.650 5.087 2.858 -0.0373 -0.4915 -0.0647 696MeOH H3 2088 0.663 5.159 2.790 -4.2224 -0.0619 -0.6358 697MeOH Me1 2089 0.991 4.190 3.775 0.4789 -1.0906 0.6368 697MeOH O2 2090 1.079 4.164 3.675 -0.1630 0.2993 -0.3215 697MeOH H3 2091 1.081 4.064 3.684 1.2740 0.4267 1.1576 698MeOH Me1 2092 0.982 5.561 4.150 0.3718 -0.0002 0.4418 698MeOH O2 2093 1.084 5.645 4.120 0.2149 -0.0870 -0.3496 698MeOH H3 2094 1.068 5.723 4.181 -0.5644 0.2741 -0.9859 699MeOH Me1 2095 1.124 5.789 2.846 0.0582 -0.1812 0.0790 699MeOH O2 2096 1.150 5.711 2.955 -0.0925 0.0698 0.2933 699MeOH H3 2097 1.205 5.767 3.017 0.6914 0.8581 -1.0778 700MeOH Me1 2098 1.942 5.362 4.206 0.3321 -0.0303 0.3147 700MeOH O2 2099 2.038 5.363 4.303 0.6251 0.3213 0.0216 700MeOH H3 2100 1.994 5.316 4.379 1.5442 -0.1397 0.2817 701MeOH Me1 2101 0.671 4.006 3.659 0.0090 -0.0988 -0.0240 701MeOH O2 2102 0.597 4.120 3.662 -0.1270 -0.1790 -0.3568 701MeOH H3 2103 0.508 4.103 3.704 -0.0577 1.0644 0.3285 702MeOH Me1 2104 2.219 5.036 3.323 -0.2685 0.7590 -0.1432 702MeOH O2 2105 2.289 5.058 3.209 -0.4059 -0.3445 -0.4548 702MeOH H3 2106 2.258 4.987 3.146 0.9481 -0.1118 -1.4572 703MeOH Me1 2107 2.510 5.301 2.626 0.5268 0.0835 0.2245 703MeOH O2 2108 2.510 5.191 2.705 -0.3126 0.0586 0.2027 703MeOH H3 2109 2.577 5.209 2.777 -0.2747 0.1511 0.1441 704MeOH Me1 2110 1.682 5.989 2.351 -0.2029 0.0038 0.0291 704MeOH O2 2111 1.698 6.109 2.414 -0.0341 -0.1015 0.1857 704MeOH H3 2112 1.620 6.118 2.475 -0.6071 -0.9984 -0.3842 705MeOH Me1 2113 0.274 5.273 2.633 -0.6224 -0.0194 -0.3519 705MeOH O2 2114 0.256 5.156 2.566 0.1988 -0.1197 -0.4113 705MeOH H3 2115 0.334 5.142 2.506 -0.9019 -1.0072 -1.7117 706MeOH Me1 2116 1.478 3.693 3.831 0.2627 -0.7761 -0.3368 706MeOH O2 2117 1.509 3.825 3.826 0.0533 -0.7068 0.1769 706MeOH H3 2118 1.514 3.847 3.728 1.7546 1.2711 0.6475 707MeOH Me1 2119 1.131 4.663 4.192 0.3986 -0.1323 0.1716 707MeOH O2 2120 1.186 4.694 4.313 -0.2236 0.5850 0.2763 707MeOH H3 2121 1.255 4.764 4.299 -0.1082 0.7451 1.5265 708MeOH Me1 2122 0.274 6.023 3.228 -0.2750 -0.3207 0.0261 708MeOH O2 2123 0.138 6.030 3.224 -0.2693 -0.3096 -0.1632 708MeOH H3 2124 0.116 6.096 3.152 -0.3319 -0.1452 0.0039 709MeOH Me1 2125 0.715 4.751 3.839 -0.7174 -0.0518 0.2740 709MeOH O2 2126 0.631 4.831 3.908 -0.0714 0.9457 -0.0788 709MeOH H3 2127 0.564 4.857 3.839 -2.2133 -2.4064 0.5486 710MeOH Me1 2128 1.858 4.483 3.705 0.5301 -0.0729 -0.0059 710MeOH O2 2129 1.832 4.616 3.715 0.1049 -0.1773 0.3327 710MeOH H3 2130 1.776 4.632 3.796 0.2741 -0.0711 0.4290 711MeOH Me1 2131 0.720 5.215 2.234 -0.0231 -0.1976 -0.1031 711MeOH O2 2132 0.597 5.161 2.214 -0.1512 0.0964 -0.1108 711MeOH H3 2133 0.524 5.228 2.201 -0.9575 -0.4697 1.2293 712MeOH Me1 2134 1.934 4.072 3.176 0.6344 0.0249 0.2121 712MeOH O2 2135 2.029 4.101 3.083 0.2389 -0.2399 -0.2755 712MeOH H3 2136 2.105 4.042 3.112 0.3510 -0.0044 -0.0960 713MeOH Me1 2137 1.965 3.899 2.490 0.6115 -0.3609 0.1165 713MeOH O2 2138 1.931 3.827 2.380 0.2227 -0.3410 0.2224 713MeOH H3 2139 1.977 3.866 2.301 -1.0887 2.4400 0.6916 714MeOH Me1 2140 2.474 5.409 3.620 0.3947 0.4735 -0.2135 714MeOH O2 2141 2.597 5.396 3.676 0.3534 0.0638 -0.2107 714MeOH H3 2142 2.589 5.361 3.769 -1.2541 0.7874 -0.0443 715MeOH Me1 2143 0.073 5.731 3.297 0.2093 0.5677 0.3324 715MeOH O2 2144 0.026 5.789 3.183 -0.4891 -0.1020 0.2728 715MeOH H3 2145 0.050 5.885 3.196 -0.2687 -0.1045 -0.0902 716MeOH Me1 2146 1.385 5.631 3.955 -0.7820 0.3673 0.0334 716MeOH O2 2147 1.312 5.527 4.003 -0.1453 0.1325 0.5001 716MeOH H3 2148 1.238 5.569 4.056 0.4334 0.7258 0.8585 717MeOH Me1 2149 1.024 3.795 3.770 1.0385 -0.1399 0.3577 717MeOH O2 2150 1.008 3.879 3.664 0.5135 -0.0124 0.5343 717MeOH H3 2151 1.051 3.850 3.578 -0.8463 4.4820 -1.9823 718MeOH Me1 2152 1.128 4.784 3.109 0.0673 0.2853 0.7478 718MeOH O2 2153 1.208 4.683 3.151 -0.0414 -0.2217 -0.2315 718MeOH H3 2154 1.293 4.690 3.098 1.1826 -0.3792 1.6327 719MeOH Me1 2155 1.735 5.824 3.583 0.1076 -0.5682 0.4528 719MeOH O2 2156 1.775 5.721 3.503 -0.3865 0.1490 -0.7356 719MeOH H3 2157 1.853 5.755 3.451 -0.1379 1.9424 0.7076 720MeOH Me1 2158 0.054 4.207 2.618 -0.3637 0.4734 -0.0217 720MeOH O2 2159 0.190 4.201 2.605 -0.3641 0.3441 0.0319 720MeOH H3 2160 0.224 4.270 2.669 3.4250 -0.4244 -0.8966 721MeOH Me1 2161 0.101 5.120 2.249 0.0202 -0.1451 0.7021 721MeOH O2 2162 0.161 5.242 2.255 -0.5000 0.1713 -0.2372 721MeOH H3 2163 0.094 5.315 2.272 0.6788 1.6970 -1.7596 722MeOH Me1 2164 0.069 4.291 3.833 0.2210 -0.1377 -0.5886 722MeOH O2 2165 0.183 4.280 3.760 0.4346 0.4008 -0.3363 722MeOH H3 2166 0.198 4.358 3.699 -0.5660 0.9153 0.0668 723MeOH Me1 2167 2.210 5.943 4.108 0.3848 0.1708 0.2758 723MeOH O2 2168 2.088 5.999 4.091 0.3816 -0.0662 -0.5654 723MeOH H3 2169 2.050 6.025 4.181 -0.0248 -0.7641 -0.5298 724MeOH Me1 2170 0.744 5.984 2.606 -0.2653 0.1893 0.1484 724MeOH O2 2171 0.861 6.034 2.558 -0.2161 -0.0990 -0.0329 724MeOH H3 2172 0.884 6.108 2.621 -2.7976 0.8096 -0.0280 725MeOH Me1 2173 0.784 3.675 3.304 -0.0954 -0.1615 -0.9324 725MeOH O2 2174 0.913 3.672 3.261 0.5016 0.6784 0.7058 725MeOH H3 2175 0.913 3.711 3.169 -0.9236 0.7847 0.7323 726MeOH Me1 2176 0.910 5.998 3.047 -0.3892 -0.0115 -0.2427 726MeOH O2 2177 0.834 6.079 2.968 0.0051 0.2938 -0.3097 726MeOH H3 2178 0.748 6.029 2.959 -0.3159 0.4818 1.3449 727MeOH Me1 2179 0.396 4.288 4.072 0.1832 -0.1882 -0.2421 727MeOH O2 2180 0.476 4.207 3.997 0.1002 -0.3274 -0.1826 727MeOH H3 2181 0.419 4.134 3.959 0.6454 -0.3703 -0.9412 728MeOH Me1 2182 0.100 5.378 3.993 0.1070 0.4762 0.5956 728MeOH O2 2183 0.035 5.279 3.927 0.9699 0.3467 -0.0814 728MeOH H3 2184 0.008 5.207 3.991 0.3692 1.8725 1.4541 729MeOH Me1 2185 0.957 5.406 3.409 -0.1267 -0.5104 -0.0067 729MeOH O2 2186 0.901 5.283 3.389 -0.7189 -0.2724 0.1680 729MeOH H3 2187 0.808 5.283 3.427 -0.8807 1.1428 -0.1707 730MeOH Me1 2188 0.137 4.311 3.218 0.9144 -0.1740 0.3375 730MeOH O2 2189 0.135 4.426 3.290 0.1306 -0.3848 0.6628 730MeOH H3 2190 0.047 4.473 3.289 1.2812 1.9039 -1.4203 731MeOH Me1 2191 0.505 4.929 2.432 -0.1702 0.3480 -0.5038 731MeOH O2 2192 0.433 5.041 2.402 -0.6165 0.1036 -0.3527 731MeOH H3 2193 0.489 5.102 2.346 0.2431 -0.6758 -0.3747 732MeOH Me1 2194 2.290 3.775 3.523 0.1675 0.2922 0.8053 732MeOH O2 2195 2.352 3.855 3.432 0.0384 -0.2945 0.2005 732MeOH H3 2196 2.417 3.911 3.482 1.0950 0.0368 -1.4563 733MeOH Me1 2197 0.826 4.072 2.557 0.1293 -0.6393 -0.6649 733MeOH O2 2198 0.824 4.206 2.535 -0.6133 -0.4805 0.3240 733MeOH H3 2199 0.882 4.247 2.605 2.0824 -0.4889 -1.7365 734MeOH Me1 2200 2.262 4.408 3.064 0.2351 0.2648 0.5280 734MeOH O2 2201 2.247 4.402 3.199 -0.3681 -0.4620 0.4371 734MeOH H3 2202 2.156 4.424 3.234 -0.4132 -0.4863 0.3379 735MeOH Me1 2203 2.044 6.048 3.458 0.2547 -0.1539 -0.3249 735MeOH O2 2204 1.941 6.134 3.476 0.1318 -0.2846 -0.4009 735MeOH H3 2205 1.877 6.108 3.404 1.0980 0.0656 -1.4173 736MeOH Me1 2206 1.580 4.621 4.013 0.5022 0.1327 -0.0942 736MeOH O2 2207 1.685 4.648 3.931 0.1607 0.2020 -0.5113 736MeOH H3 2208 1.714 4.744 3.936 -2.1857 1.0848 -2.2068 737MeOH Me1 2209 1.599 5.456 3.604 -0.1026 -0.5214 0.1524 737MeOH O2 2210 1.708 5.474 3.525 -0.4298 0.2688 -0.1342 737MeOH H3 2211 1.728 5.571 3.515 -0.4047 0.1375 -1.6351 738MeOH Me1 2212 2.181 5.090 3.946 -0.0449 0.1591 0.0756 738MeOH O2 2213 2.201 5.125 3.817 0.2834 0.6393 0.2563 738MeOH H3 2214 2.284 5.076 3.788 -1.2944 -0.9552 -1.9714 739MeOH Me1 2215 1.351 5.517 3.042 0.1452 -0.0379 -0.3054 739MeOH O2 2216 1.486 5.503 3.052 0.0801 -0.2409 0.3045 739MeOH H3 2217 1.518 5.413 3.024 -1.8767 -1.1876 0.9538 740MeOH Me1 2218 0.554 3.830 2.616 -0.0210 0.0086 0.9083 740MeOH O2 2219 0.601 3.727 2.539 -0.4115 0.2827 0.2938 740MeOH H3 2220 0.519 3.674 2.514 0.4761 -1.0531 0.1182 741MeOH Me1 2221 0.686 5.620 3.173 -0.3349 0.6128 0.1915 741MeOH O2 2222 0.647 5.665 3.051 -0.2270 -0.7301 -0.3593 741MeOH H3 2223 0.715 5.651 2.980 0.4551 -1.2878 0.3860 742MeOH Me1 2224 1.128 5.183 2.918 -0.5693 0.0083 -0.2323 742MeOH O2 2225 1.189 5.242 3.024 0.1566 -0.0278 -0.6171 742MeOH H3 2226 1.151 5.201 3.107 -0.8097 2.3943 0.2566 743MeOH Me1 2227 0.756 5.982 3.713 0.3466 0.2113 -0.5328 743MeOH O2 2228 0.842 5.897 3.776 -0.0259 0.2177 -0.0108 743MeOH H3 2229 0.796 5.817 3.815 -2.2871 -0.1048 -3.0114 744MeOH Me1 2230 0.487 5.945 2.896 0.5710 0.2130 -0.1287 744MeOH O2 2231 0.599 5.943 2.974 0.2561 -0.3475 0.3136 744MeOH H3 2232 0.601 5.856 3.023 -2.3472 0.9282 2.9880 745MeOH Me1 2233 2.065 4.774 3.098 -0.9295 0.1540 -0.1310 745MeOH O2 2234 2.153 4.859 3.039 0.1409 -0.4886 0.5178 745MeOH H3 2235 2.150 4.829 2.944 -0.9993 0.0143 0.3845 746MeOH Me1 2236 2.231 5.521 2.586 -0.2293 -0.6367 0.8652 746MeOH O2 2237 2.144 5.464 2.498 0.2886 0.1075 -0.1542 746MeOH H3 2238 2.155 5.509 2.410 1.5704 2.3046 1.0379 747MeOH Me1 2239 2.253 4.653 3.616 0.6898 0.1571 -0.2664 747MeOH O2 2240 2.210 4.766 3.555 0.2851 0.2054 0.1024 747MeOH H3 2241 2.113 4.765 3.532 0.0785 0.4645 0.9520 748MeOH Me1 2242 2.073 5.990 3.061 0.3272 0.0818 -0.1308 748MeOH O2 2243 2.056 5.858 3.090 0.3142 0.1653 0.2423 748MeOH H3 2244 2.046 5.817 3.000 0.0273 1.1523 -0.1874 749MeOH Me1 2245 1.272 4.661 3.740 1.0035 0.3517 0.2314 749MeOH O2 2246 1.221 4.565 3.821 0.5143 0.1860 -0.2644 749MeOH H3 2247 1.270 4.482 3.794 1.6006 0.1538 1.6268 750MeOH Me1 2248 2.065 5.733 2.318 -0.0423 -0.0005 0.0274 750MeOH O2 2249 2.158 5.635 2.306 0.0186 0.0029 0.4400 750MeOH H3 2250 2.226 5.678 2.246 -1.3124 0.3629 -0.8843 751MeOH Me1 2251 1.494 5.123 3.129 0.1794 0.2356 -0.1146 751MeOH O2 2252 1.469 5.211 3.029 -0.2415 0.0807 -0.1494 751MeOH H3 2253 1.378 5.250 3.044 0.7642 1.7024 2.4123 752MeOH Me1 2254 0.385 4.073 3.426 0.1490 -0.4514 -0.5476 752MeOH O2 2255 0.359 3.945 3.388 -0.1401 -0.5439 -0.0297 752MeOH H3 2256 0.309 3.894 3.459 0.4060 -0.3497 0.5024 753MeOH Me1 2257 1.016 5.615 2.441 -0.2734 -0.7873 0.3285 753MeOH O2 2258 0.917 5.534 2.395 0.0005 -0.1780 -1.4017 753MeOH H3 2259 0.941 5.517 2.299 -1.0089 1.7547 -2.0448 754MeOH Me1 2260 2.511 4.956 3.608 -0.3756 -0.5541 0.0853 754MeOH O2 2261 2.392 4.936 3.672 -0.0804 0.3250 0.9293 754MeOH H3 2262 2.346 4.866 3.617 0.7382 1.9866 -2.0904 755MeOH Me1 2263 1.042 4.335 2.187 0.1893 0.0287 0.1344 755MeOH O2 2264 0.991 4.456 2.149 -0.4604 -0.1640 0.3689 755MeOH H3 2265 1.034 4.532 2.197 1.4658 -0.7775 -0.2588 756MeOH Me1 2266 0.436 5.732 3.474 0.3433 -0.2121 0.0867 756MeOH O2 2267 0.437 5.861 3.518 -0.3505 0.0799 -0.7218 756MeOH H3 2268 0.535 5.875 3.504 -0.0596 -0.8948 0.1679 757MeOH Me1 2269 2.327 3.984 2.581 -0.1572 -0.9329 -0.2846 757MeOH O2 2270 2.309 3.932 2.705 -0.4508 0.3245 0.2174 757MeOH H3 2271 2.359 3.984 2.774 -2.2150 0.8087 1.2011 758MeOH Me1 2272 1.327 5.250 3.734 -0.5097 -0.3949 0.3238 758MeOH O2 2273 1.209 5.256 3.666 -0.1467 0.5472 -0.2378 758MeOH H3 2274 1.168 5.166 3.682 0.8232 0.0869 -0.2753 759MeOH Me1 2275 2.416 5.712 2.879 0.1990 -0.4740 -0.3144 759MeOH O2 2276 2.331 5.806 2.929 0.7620 -0.4151 0.5394 759MeOH H3 2277 2.307 5.767 3.019 -1.8860 3.4302 1.7423 760MeOH Me1 2278 1.930 3.811 3.510 -0.5000 0.0726 -0.4766 760MeOH O2 2279 1.828 3.819 3.600 -0.2821 -0.2624 -0.1945 760MeOH H3 2280 1.867 3.772 3.679 -1.4636 3.1432 2.7013 761MeOH Me1 2281 1.612 3.747 3.008 0.0936 -0.3415 -0.1716 761MeOH O2 2282 1.748 3.735 3.004 0.2214 0.9818 -0.2331 761MeOH H3 2283 1.770 3.689 2.918 -0.5223 0.2006 -0.0254 762MeOH Me1 2284 1.406 4.088 3.102 0.1565 0.4404 0.1998 762MeOH O2 2285 1.376 4.177 3.201 0.2473 0.3864 0.2759 762MeOH H3 2286 1.451 4.244 3.199 -0.7596 1.5747 1.0128 763MeOH Me1 2287 0.201 4.448 2.898 -0.7180 0.3512 0.8173 763MeOH O2 2288 0.250 4.394 2.784 -0.0346 0.3863 1.0890 763MeOH H3 2289 0.335 4.443 2.764 -0.0185 -0.1683 -0.3640 764MeOH Me1 2290 2.178 5.911 2.669 -0.6508 -0.1125 0.4135 764MeOH O2 2291 2.261 5.986 2.747 0.0543 0.2320 -0.6539 764MeOH H3 2292 2.305 5.924 2.812 0.4766 0.3926 -0.7856 765MeOH Me1 2293 0.458 3.743 2.186 0.4079 0.0856 0.1348 765MeOH O2 2294 0.345 3.667 2.189 0.2276 0.3770 0.8522 765MeOH H3 2295 0.362 3.615 2.273 1.2864 -2.2399 -0.8370 766MeOH Me1 2296 1.255 3.981 4.030 0.2062 -0.0502 0.3038 766MeOH O2 2297 1.377 4.009 3.977 -0.0311 0.1685 -0.1326 766MeOH H3 2298 1.415 3.924 3.939 -1.3641 0.2920 -1.8294 767MeOH Me1 2299 0.720 5.558 3.811 -0.9553 -0.2515 -0.5932 767MeOH O2 2300 0.696 5.687 3.848 0.0314 -0.1769 -0.1750 767MeOH H3 2301 0.597 5.688 3.861 0.0356 -2.8044 0.5859 768MeOH Me1 2302 0.211 5.215 2.960 0.0954 -0.3826 0.0079 768MeOH O2 2303 0.077 5.212 2.934 0.2101 0.1934 -0.6703 768MeOH H3 2304 0.029 5.208 3.022 -0.0106 1.6506 -0.6993 769MeOH Me1 2305 1.003 5.755 3.269 -0.2780 0.2645 -0.2113 769MeOH O2 2306 0.953 5.788 3.391 -0.2099 0.0389 -0.1222 769MeOH H3 2307 1.025 5.756 3.453 -0.5378 -1.9067 -0.6822 770MeOH Me1 2308 0.174 3.678 3.938 0.3475 0.0185 0.0638 770MeOH O2 2309 0.215 3.558 3.890 0.2027 0.1256 -0.3316 770MeOH H3 2310 0.137 3.521 3.840 -0.9076 -0.4317 1.6934 771MeOH Me1 2311 1.668 4.129 2.356 0.4113 -0.2999 0.4713 771MeOH O2 2312 1.704 4.051 2.251 -0.0289 -0.3239 0.3364 771MeOH H3 2313 1.627 3.991 2.228 0.1766 0.2830 -2.2586 772MeOH Me1 2314 0.654 5.206 3.593 0.3870 -0.6504 0.6510 772MeOH O2 2315 0.648 5.313 3.509 -0.6160 -0.7591 0.5759 772MeOH H3 2316 0.573 5.296 3.446 -0.1985 -1.0207 0.1440 773MeOH Me1 2317 1.986 5.357 3.673 -0.1731 -0.5408 -0.0886 773MeOH O2 2318 1.981 5.262 3.770 0.6676 0.4197 0.9146 773MeOH H3 2319 2.072 5.222 3.779 0.0006 -0.7590 3.1265 774MeOH Me1 2320 1.479 4.915 3.542 -0.0150 -0.1609 0.3907 774MeOH O2 2321 1.448 5.036 3.490 -0.0408 -0.3579 -0.0582 774MeOH H3 2322 1.530 5.079 3.452 -0.5182 0.4969 -0.1564 775MeOH Me1 2323 1.984 5.806 3.830 -0.3376 -0.1071 -0.4181 775MeOH O2 2324 1.925 5.834 3.949 -0.3218 0.3069 -0.5067 775MeOH H3 2325 1.994 5.887 3.998 -1.5244 1.4944 -0.0277 776MeOH Me1 2326 2.303 3.885 3.098 0.4787 0.5376 0.4474 776MeOH O2 2327 2.227 3.909 3.208 0.2176 -0.2713 0.4516 776MeOH H3 2328 2.283 3.879 3.286 0.3386 -1.7347 -0.1627 777MeOH Me1 2329 0.435 5.451 2.311 -0.3651 -0.0129 -0.1013 777MeOH O2 2330 0.401 5.319 2.312 -0.0306 -0.1015 -0.3933 777MeOH H3 2331 0.303 5.307 2.296 -0.8067 2.1115 1.9345 778MeOH Me1 2332 0.319 5.600 2.994 0.1473 0.0658 -0.2649 778MeOH O2 2333 0.226 5.689 2.949 0.3873 0.3636 -0.1686 778MeOH H3 2334 0.193 5.746 3.025 0.2140 -2.1960 1.8286 779MeOH Me1 2335 2.441 5.363 3.237 -0.2392 0.1676 -0.2639 779MeOH O2 2336 2.486 5.261 3.160 0.8862 -0.1377 0.7595 779MeOH H3 2337 2.407 5.199 3.163 -1.3069 2.4805 0.4288 780MeOH Me1 2338 0.949 4.268 2.850 -0.5489 -0.8823 -0.5030 780MeOH O2 2339 0.994 4.290 2.724 0.1565 -0.1219 -0.1256 780MeOH H3 2340 1.080 4.239 2.728 -0.6702 -1.6274 -0.7634 781MeOH Me1 2341 1.435 3.790 2.407 -0.6569 -0.1038 0.0236 781MeOH O2 2342 1.564 3.831 2.419 -0.4656 -0.4803 -0.6653 781MeOH H3 2343 1.610 3.794 2.338 -2.1057 0.4708 -2.1002 782MeOH Me1 2344 1.929 4.410 3.375 0.2493 0.0534 -0.3608 782MeOH O2 2345 2.022 4.505 3.349 0.1739 0.2347 0.0273 782MeOH H3 2346 1.984 4.594 3.372 -1.2867 0.0108 -1.3396 783MeOH Me1 2347 2.266 5.695 3.634 -0.4291 -0.0189 0.9058 783MeOH O2 2348 2.309 5.766 3.741 -0.0207 0.7665 0.2332 783MeOH H3 2349 2.301 5.702 3.817 -2.5217 -0.8609 -1.2665 784MeOH Me1 2350 1.138 4.959 2.620 0.3966 -0.4990 0.3219 784MeOH O2 2351 1.160 4.896 2.739 -0.0226 -0.0690 0.6319 784MeOH H3 2352 1.072 4.901 2.787 0.0136 -3.0077 1.1515 785MeOH Me1 2353 0.472 4.670 2.675 -0.3297 -0.0310 -0.1445 785MeOH O2 2354 0.460 4.535 2.686 0.3439 -0.0789 0.0324 785MeOH H3 2355 0.414 4.498 2.606 0.6102 -0.7356 0.1786 786MeOH Me1 2356 1.881 5.695 2.827 0.2087 -0.6204 -0.5186 786MeOH O2 2357 2.006 5.732 2.867 -0.1715 0.1833 -0.0431 786MeOH H3 2358 2.060 5.648 2.870 0.4335 0.2610 -3.6277 787MeOH Me1 2359 1.894 4.576 2.812 -0.0078 0.3467 -0.2567 787MeOH O2 2360 2.024 4.565 2.850 -0.1446 0.0901 0.1499 787MeOH H3 2361 2.020 4.471 2.883 2.2011 -0.2273 -0.2652 788MeOH Me1 2362 0.358 3.926 4.178 -0.3768 -0.0871 0.0532 788MeOH O2 2363 0.278 4.026 4.223 -0.0685 0.3215 -0.3043 788MeOH H3 2364 0.280 4.030 4.323 -1.1663 2.2241 -0.2986 789MeOH Me1 2365 2.062 5.434 3.020 0.2828 0.0058 0.1115 789MeOH O2 2366 2.147 5.480 2.924 0.0477 0.1319 -0.0380 789MeOH H3 2367 2.202 5.404 2.890 -1.9441 -1.9361 1.0200 790MeOH Me1 2368 0.394 5.047 3.763 0.0923 -0.3651 0.1828 790MeOH O2 2369 0.411 4.914 3.785 -0.0372 -0.3576 0.3315 790MeOH H3 2370 0.406 4.872 3.694 2.5812 0.2334 -0.1963 791MeOH Me1 2371 1.383 5.797 2.184 -0.2237 -0.2473 -0.2095 791MeOH O2 2372 1.415 5.785 2.315 -0.1828 -0.7025 -0.2566 791MeOH H3 2373 1.489 5.718 2.323 0.1164 -0.6933 -2.3905 792MeOH Me1 2374 1.653 3.741 4.138 0.1496 0.1241 0.2373 792MeOH O2 2375 1.697 3.817 4.034 0.2767 -0.0441 0.1682 792MeOH H3 2376 1.627 3.811 3.963 -0.6511 4.5050 0.3945 793MeOH Me1 2377 1.160 5.729 3.675 -0.9802 -0.0464 -0.3604 793MeOH O2 2378 1.159 5.705 3.541 0.2054 -0.2491 -0.3435 793MeOH H3 2379 1.185 5.610 3.525 1.8920 0.2505 -0.7539 794MeOH Me1 2380 0.840 5.187 2.634 -0.0454 -0.7551 0.0523 794MeOH O2 2381 0.722 5.252 2.655 0.3625 0.1698 -0.5084 794MeOH H3 2382 0.696 5.326 2.592 1.2653 0.0590 -1.0427 795MeOH Me1 2383 1.544 4.747 3.126 -0.1026 0.6342 -0.2809 795MeOH O2 2384 1.449 4.693 3.046 0.0475 0.1489 -0.1372 795MeOH H3 2385 1.447 4.749 2.963 0.3909 0.6953 0.2197 796MeOH Me1 2386 0.003 4.939 4.093 -0.1472 -0.1108 -0.0701 796MeOH O2 2387 -0.026 5.070 4.117 -0.3865 -0.0700 -0.5777 796MeOH H3 2388 -0.020 5.069 4.216 -0.0441 0.9894 -0.5758 797MeOH Me1 2389 1.420 4.228 3.652 -0.4954 -0.3352 -0.1005 797MeOH O2 2390 1.317 4.295 3.710 0.1011 0.4756 0.0431 797MeOH H3 2391 1.237 4.236 3.698 1.0260 -0.5928 -1.2054 798MeOH Me1 2392 1.409 6.026 3.853 -0.3283 0.6659 -0.5195 798MeOH O2 2393 1.323 6.030 3.959 -0.3075 -0.3787 -0.4507 798MeOH H3 2394 1.230 6.026 3.923 0.0661 0.2537 -1.5334 799MeOH Me1 2395 0.741 5.135 3.156 0.1798 -0.1533 0.1797 799MeOH O2 2396 0.807 5.076 3.053 0.1873 0.2381 -0.0424 799MeOH H3 2397 0.742 5.066 2.977 1.5944 1.0134 -1.3936 800MeOH Me1 2398 1.239 4.231 2.553 0.3083 0.0422 0.3332 800MeOH O2 2399 1.244 4.195 2.684 -0.3185 -0.4251 0.2338 800MeOH H3 2400 1.273 4.099 2.688 -0.7407 -0.6371 -1.3031 801MeOH Me1 2401 0.315 4.876 3.138 -0.1476 0.5630 0.0946 801MeOH O2 2402 0.398 4.840 3.037 -0.3937 -0.1427 0.1407 801MeOH H3 2403 0.419 4.742 3.037 -1.0748 -0.2972 0.8946 802MeOH Me1 2404 1.673 5.147 3.760 0.1017 0.5793 -0.2220 802MeOH O2 2405 1.796 5.101 3.795 -0.3042 -0.1901 0.2250 802MeOH H3 2406 1.870 5.165 3.774 -0.9733 -0.3884 -3.3431 803MeOH Me1 2407 0.271 3.959 3.789 0.5695 -0.1617 -0.6069 803MeOH O2 2408 0.354 4.066 3.805 0.4578 -0.1460 -0.1083 803MeOH H3 2409 0.289 4.140 3.789 -1.1177 -1.3563 0.4397 804MeOH Me1 2410 1.281 3.854 2.803 -0.1322 0.2111 -0.3743 804MeOH O2 2411 1.333 3.963 2.741 0.2205 0.0173 -0.4255 804MeOH H3 2412 1.429 3.944 2.722 -0.2887 -2.7768 -0.6647 805MeOH Me1 2413 0.870 5.463 2.910 0.6716 -0.1837 0.2272 805MeOH O2 2414 0.868 5.599 2.909 0.3489 -0.1873 -0.0074 805MeOH H3 2415 0.965 5.625 2.909 0.5526 -0.8124 1.9477 806MeOH Me1 2416 2.473 5.762 2.494 -0.3337 -0.2436 -1.0106 806MeOH O2 2417 2.576 5.673 2.498 0.5903 0.8430 0.0528 806MeOH H3 2418 2.659 5.726 2.478 0.7300 0.0398 -1.6488 807MeOH Me1 2419 0.631 5.592 2.606 -0.1099 0.5132 -0.1554 807MeOH O2 2420 0.686 5.494 2.530 -0.5462 0.0331 0.1470 807MeOH H3 2421 0.769 5.526 2.486 -1.1916 1.7470 0.1109 808MeOH Me1 2422 0.295 4.411 2.362 0.2863 0.1165 -0.1528 808MeOH O2 2423 0.366 4.493 2.444 0.1347 0.5179 -0.4203 808MeOH H3 2424 0.462 4.471 2.425 0.1601 -1.5790 1.6483 809MeOH Me1 2425 2.239 4.328 3.930 -0.3714 0.1358 -0.2507 809MeOH O2 2426 2.338 4.371 3.846 0.0158 0.0448 0.1539 809MeOH H3 2427 2.309 4.333 3.758 0.4014 -0.6188 0.3140 810MeOH Me1 2428 1.953 4.238 2.808 -0.3078 0.0829 -0.1752 810MeOH O2 2429 2.005 4.294 2.920 -0.2605 -0.0646 -0.1236 810MeOH H3 2430 2.016 4.221 2.988 -1.3196 0.1729 0.3270 811MeOH Me1 2431 1.410 3.900 3.456 -0.2548 0.2422 -0.3214 811MeOH O2 2432 1.492 3.854 3.553 -0.2279 0.8333 -0.0562 811MeOH H3 2433 1.581 3.899 3.545 -0.2997 1.1443 0.8097 812MeOH Me1 2434 1.460 5.263 2.700 0.4469 0.2837 -0.2718 812MeOH O2 2435 1.575 5.256 2.772 0.2427 0.0039 0.0284 812MeOH H3 2436 1.552 5.249 2.869 0.5817 0.8088 0.1753 813MeOH Me1 2437 0.566 4.181 2.853 0.6446 -0.0080 -0.0774 813MeOH O2 2438 0.548 4.282 2.942 -0.5631 0.1447 -0.4763 813MeOH H3 2439 0.616 4.271 3.015 -0.9562 -0.4745 -0.1921 814MeOH Me1 2440 2.261 4.767 2.296 0.0005 0.2872 -0.2297 814MeOH O2 2441 2.207 4.672 2.214 0.0079 0.2099 -0.1449 814MeOH H3 2442 2.293 4.631 2.184 -0.9592 -3.5151 1.5792 815MeOH Me1 2443 1.339 4.967 3.944 0.0849 0.3186 -0.2479 815MeOH O2 2444 1.352 5.027 4.065 -0.1785 -0.6502 0.2686 815MeOH H3 2445 1.414 5.103 4.047 0.7599 -1.6255 -0.7602 816MeOH Me1 2446 0.635 5.262 4.106 0.2187 -0.3988 -0.0623 816MeOH O2 2447 0.607 5.185 4.215 0.6683 -0.0241 0.3172 816MeOH H3 2448 0.571 5.099 4.178 0.0441 0.3233 0.0976 817MeOH Me1 2449 1.977 3.862 2.859 0.4214 -0.1218 0.2217 817MeOH O2 2450 2.069 3.829 2.765 -0.0882 0.1693 -0.3861 817MeOH H3 2451 2.160 3.867 2.783 -0.0772 -0.0462 0.0250 818MeOH Me1 2452 0.660 4.083 3.198 -0.0774 0.7071 -0.0891 818MeOH O2 2453 0.698 4.198 3.137 -0.0890 0.4133 -0.6536 818MeOH H3 2454 0.787 4.228 3.172 -1.0404 3.1363 -0.3593 819MeOH Me1 2455 1.091 4.030 3.314 0.0357 -0.3506 0.1569 819MeOH O2 2456 1.116 4.151 3.256 0.1186 -0.3604 0.1729 819MeOH H3 2457 1.212 4.163 3.232 -0.7577 2.7581 -2.4166 820MeOH Me1 2458 0.865 3.910 3.002 -0.5521 0.2004 -0.5044 820MeOH O2 2459 0.893 3.780 3.026 0.1243 0.4230 -0.0487 820MeOH H3 2460 0.869 3.739 2.937 1.6058 2.6238 -1.5422 821MeOH Me1 2461 0.077 3.949 2.417 0.2552 -1.1043 -0.3063 821MeOH O2 2462 0.202 4.002 2.430 -0.3320 0.0874 0.6392 821MeOH H3 2463 0.201 4.059 2.513 -0.3629 0.3807 0.4390 822MeOH Me1 2464 2.445 5.439 2.297 0.1095 -0.0369 -0.2665 822MeOH O2 2465 2.568 5.450 2.354 0.0433 0.2168 -0.1724 822MeOH H3 2466 2.560 5.528 2.415 1.2171 0.8321 -0.7719 823MeOH Me1 2467 2.218 4.246 3.518 -0.1420 0.1156 -0.1070 823MeOH O2 2468 2.327 4.227 3.596 -0.4425 -0.4757 0.1708 823MeOH H3 2469 2.387 4.149 3.577 0.2658 -0.2720 1.4009 824MeOH Me1 2470 0.835 4.800 2.874 0.4180 0.3305 0.0969 824MeOH O2 2471 0.920 4.906 2.884 0.0537 0.6905 -0.5214 824MeOH H3 2472 0.882 4.977 2.943 1.1089 -0.0355 1.1112 825MeOH Me1 2473 2.436 4.677 3.312 -0.1455 0.0334 1.0517 825MeOH O2 2474 2.468 4.547 3.285 -0.2307 0.2087 0.0669 825MeOH H3 2475 2.382 4.499 3.266 -0.4577 0.4650 0.4323 826MeOH Me1 2476 1.366 4.550 2.412 0.1427 0.0121 0.0474 826MeOH O2 2477 1.388 4.644 2.508 0.2331 0.3085 -0.2659 826MeOH H3 2478 1.337 4.610 2.587 -0.7940 2.3377 0.0104 827MeOH Me1 2479 1.487 4.886 2.733 -0.4475 -0.2136 0.2864 827MeOH O2 2480 1.405 4.819 2.819 -0.9449 0.2358 0.1737 827MeOH H3 2481 1.311 4.837 2.790 -0.0710 2.9265 -1.3631 828MeOH Me1 2482 1.623 4.494 3.490 -0.8238 -0.3216 -0.4383 828MeOH O2 2483 1.594 4.559 3.375 0.3832 0.5908 -0.2457 828MeOH H3 2484 1.501 4.597 3.376 0.3421 0.4826 0.2330 829MeOH Me1 2485 1.626 5.597 2.465 0.2847 -0.4095 0.1872 829MeOH O2 2486 1.568 5.588 2.342 0.0978 0.5124 0.2030 829MeOH H3 2487 1.539 5.493 2.339 0.2052 0.5025 -1.1054 830MeOH Me1 2488 2.269 3.725 2.277 -0.1252 0.2741 0.0093 830MeOH O2 2489 2.196 3.677 2.173 0.2471 0.0804 -0.1652 830MeOH H3 2490 2.212 3.743 2.100 0.8399 -0.2109 -0.3022 831MeOH Me1 2491 1.087 5.193 2.106 -0.8891 0.4631 -0.4747 831MeOH O2 2492 1.068 5.143 1.981 0.0181 -0.2323 -0.3420 831MeOH H3 2493 0.973 5.112 1.979 0.0331 -0.2401 -1.4838 832MeOH Me1 2494 1.738 5.103 2.333 -0.2808 -0.0478 -0.0982 832MeOH O2 2495 1.611 5.117 2.378 -0.1183 0.0756 0.3285 832MeOH H3 2496 1.583 5.021 2.385 0.6567 -0.2188 -0.4809 833MeOH Me1 2497 0.896 4.609 2.571 0.4465 0.1177 -0.1440 833MeOH O2 2498 1.030 4.614 2.546 0.2980 0.4615 -0.8857 833MeOH H3 2499 1.072 4.569 2.624 -2.6563 -1.7394 -0.3706 834MeOH Me1 2500 0.434 4.472 3.350 -0.5586 0.2153 0.3020 834MeOH O2 2501 0.448 4.555 3.457 0.1022 0.4281 0.0559 834MeOH H3 2502 0.479 4.497 3.532 -0.8280 2.2071 1.9324 835MeOH Me1 2503 0.322 5.808 2.519 0.5313 -0.3827 0.0717 835MeOH O2 2504 0.221 5.792 2.429 0.5189 -0.2181 0.0558 835MeOH H3 2505 0.257 5.835 2.346 0.3338 0.2829 0.2315 836MeOH Me1 2506 0.412 4.892 4.158 -0.1563 0.1416 0.0843 836MeOH O2 2507 0.542 4.930 4.174 -0.1264 0.0125 0.1466 836MeOH H3 2508 0.588 4.888 4.096 -1.2040 -0.7929 -0.0907 837MeOH Me1 2509 0.176 4.903 2.779 -0.6886 0.2374 -0.0479 837MeOH O2 2510 0.220 4.906 2.650 -0.6087 0.5163 -0.0140 837MeOH H3 2511 0.221 5.000 2.616 1.3958 0.1723 -1.0767 838MeOH Me1 2512 2.471 4.170 2.936 -0.1192 0.3077 0.2113 838MeOH O2 2513 2.375 4.141 2.844 0.3892 -0.1561 -0.1787 838MeOH H3 2514 2.327 4.224 2.816 -3.2168 -1.9355 0.1766 839MeOH Me1 2515 2.137 3.654 4.084 -0.1837 0.7846 -0.0162 839MeOH O2 2516 2.098 3.618 3.959 0.2385 -0.4042 0.1866 839MeOH H3 2517 1.999 3.607 3.951 0.2701 -0.9717 0.4795 840MeOH Me1 2518 1.103 5.234 4.128 0.2992 0.0009 0.0803 840MeOH O2 2519 1.098 5.233 4.264 -0.3756 -0.6216 0.0590 840MeOH H3 2520 1.002 5.247 4.288 -0.9087 1.0981 -2.6923 841MeOH Me1 2521 0.524 4.475 3.756 -0.1607 -0.1363 0.0206 841MeOH O2 2522 0.537 4.392 3.650 0.1326 -0.0332 -0.0245 841MeOH H3 2523 0.596 4.315 3.674 2.8225 1.8491 -0.0359 842MeOH Me1 2524 1.803 5.164 3.388 0.0450 -0.0340 0.2503 842MeOH O2 2525 1.681 5.197 3.441 0.0916 0.1808 0.2251 842MeOH H3 2526 1.698 5.289 3.475 0.7422 0.1050 0.1381 843MeOH Me1 2527 1.922 4.307 4.178 0.0439 0.1829 0.3080 843MeOH O2 2528 1.800 4.315 4.239 -0.0858 0.0773 0.0597 843MeOH H3 2529 1.730 4.360 4.184 -0.2204 3.4117 2.7029 844MeOH Me1 2530 0.946 5.092 3.786 -0.2944 -0.8191 0.3745 844MeOH O2 2531 1.061 5.061 3.720 -0.1420 0.8878 -0.1899 844MeOH H3 2532 1.046 4.982 3.661 -0.3264 1.5214 -1.0070 845MeOH Me1 2533 0.870 4.876 3.490 0.2249 0.6216 0.3633 845MeOH O2 2534 0.976 4.838 3.567 0.2863 0.3237 0.1368 845MeOH H3 2535 0.997 4.741 3.558 -0.6647 0.1742 -0.6623 846MeOH Me1 2536 0.960 5.854 2.178 -0.1538 -0.0605 0.0578 846MeOH O2 2537 1.056 5.901 2.093 0.1489 0.0969 0.4798 846MeOH H3 2538 1.098 5.980 2.139 -1.8065 1.0004 0.8282 847MeOH Me1 2539 1.556 5.275 4.128 0.2576 0.2153 -0.0792 847MeOH O2 2540 1.469 5.277 4.023 0.6523 -0.0111 -0.4173 847MeOH H3 2541 1.421 5.365 4.013 -0.5493 -0.5322 0.4678 848MeOH Me1 2542 2.447 3.881 3.913 -0.5452 0.3622 -0.2148 848MeOH O2 2543 2.543 3.977 3.915 -0.0102 -0.1667 -0.1202 848MeOH H3 2544 2.557 4.009 4.009 1.1435 -3.5805 1.0323 849MeOH Me1 2545 1.473 5.748 2.799 -0.1721 0.5716 -0.0970 849MeOH O2 2546 1.586 5.816 2.834 0.1970 -0.0308 -0.0821 849MeOH H3 2547 1.605 5.798 2.930 1.3396 3.7489 0.5607 850MeOH Me1 2548 1.786 4.150 3.559 0.8288 -0.6304 -0.1471 850MeOH O2 2549 1.698 4.059 3.609 0.2093 -0.0779 -0.2096 850MeOH H3 2550 1.747 3.977 3.640 -0.5956 -0.9078 -1.0825 851MeOH Me1 2551 2.045 4.031 3.796 0.0617 -0.7828 -0.7324 851MeOH O2 2552 1.917 4.005 3.833 0.1921 -0.4748 -0.0460 851MeOH H3 2553 1.926 3.968 3.925 1.3380 -2.1075 -0.7708 852MeOH Me1 2554 0.019 4.076 3.511 -0.4633 -0.0431 0.0108 852MeOH O2 2555 -0.050 3.997 3.597 -0.3568 0.0661 0.1955 852MeOH H3 2556 -0.033 4.023 3.692 0.5737 -0.4120 0.1765 853MeOH Me1 2557 2.523 4.907 2.542 -0.4712 0.1396 -0.0655 853MeOH O2 2558 2.430 4.846 2.620 -0.1403 -0.1360 0.1165 853MeOH H3 2559 2.446 4.883 2.711 1.8787 1.1105 -0.6897 854MeOH Me1 2560 2.450 4.671 3.907 0.3108 -0.1001 -0.1125 854MeOH O2 2561 2.478 4.553 3.970 -0.3229 -0.1509 0.0786 854MeOH H3 2562 2.452 4.471 3.920 1.4813 -0.1268 -0.9719 855MeOH Me1 2563 0.082 5.816 3.640 0.2419 0.2166 -0.0583 855MeOH O2 2564 0.204 5.841 3.696 0.1418 0.4573 0.0523 855MeOH H3 2565 0.267 5.879 3.628 1.2037 2.4750 2.0648 856MeOH Me1 2566 1.370 5.296 2.228 0.1996 -0.1625 0.5415 856MeOH O2 2567 1.432 5.314 2.347 -0.1058 -0.2883 0.7220 856MeOH H3 2568 1.506 5.249 2.363 0.1996 0.3219 1.8874 857MeOH Me1 2569 1.742 3.715 2.129 -0.0212 0.6700 0.2604 857MeOH O2 2570 1.730 3.704 2.263 0.4898 -0.0492 0.2528 857MeOH H3 2571 1.821 3.687 2.302 -0.7205 -1.8165 2.6300 858MeOH Me1 2572 0.821 4.263 4.084 -0.5687 -0.3021 0.0238 858MeOH O2 2573 0.718 4.342 4.044 -0.4501 -0.4121 -0.4965 858MeOH H3 2574 0.650 4.282 4.002 -0.0953 0.0392 -1.7601 859MeOH Me1 2575 0.412 5.252 3.236 0.5445 0.2330 -0.2793 859MeOH O2 2576 0.427 5.264 3.371 0.2117 0.2922 -0.2475 859MeOH H3 2577 0.338 5.302 3.397 -0.0910 -0.5558 -0.0362 860MeOH Me1 2578 1.688 5.779 3.184 -0.2586 0.8003 -0.0341 860MeOH O2 2579 1.572 5.760 3.116 -0.3061 -0.4270 0.3695 860MeOH H3 2580 1.560 5.660 3.110 -0.9464 -0.3004 -0.8805 861MeOH Me1 2581 2.337 5.845 3.298 -0.2750 -0.2653 0.4432 861MeOH O2 2582 2.342 5.746 3.205 -0.2576 0.0912 0.0615 861MeOH H3 2583 2.436 5.747 3.171 -0.5289 -0.2766 -0.7465 862MeOH Me1 2584 2.220 5.166 2.857 0.2834 -0.0961 0.3704 862MeOH O2 2585 2.289 5.278 2.824 -0.2135 -0.1318 -0.8022 862MeOH H3 2586 2.380 5.244 2.799 -0.5369 -0.5540 -1.4398 863MeOH Me1 2587 0.162 3.867 2.757 -0.0889 0.2045 -0.2415 863MeOH O2 2588 0.077 3.761 2.751 -0.0643 0.1932 -0.3957 863MeOH H3 2589 0.051 3.740 2.846 1.5975 1.5287 0.4147 864MeOH Me1 2590 1.750 5.544 3.970 0.1900 -0.4675 0.0613 864MeOH O2 2591 1.747 5.672 4.017 -0.3240 -0.3203 -0.3655 864MeOH H3 2592 1.828 5.725 3.996 1.0874 -1.7207 1.2272 865MeOH Me1 2593 4.728 0.641 0.142 -0.4343 0.3070 0.0561 865MeOH O2 2594 4.613 0.590 0.194 0.1587 -0.2797 0.8177 865MeOH H3 2595 4.594 0.509 0.139 -0.2610 1.1944 -1.3311 866MeOH Me1 2596 2.818 0.324 0.970 0.1745 0.2305 -0.1266 866MeOH O2 2597 2.911 0.249 1.033 -0.3064 -0.3479 -0.1046 866MeOH H3 2598 2.900 0.270 1.130 0.0098 0.9142 -0.3299 867MeOH Me1 2599 4.444 1.173 1.355 0.2439 0.6345 0.1962 867MeOH O2 2600 4.534 1.082 1.400 0.1000 0.3634 -0.0699 867MeOH H3 2601 4.499 1.024 1.474 3.0227 -2.2558 -0.5570 868MeOH Me1 2602 3.624 0.260 0.166 -0.1386 -0.1902 -0.5097 868MeOH O2 2603 3.490 0.243 0.146 -0.0657 -0.7819 -0.5148 868MeOH H3 2604 3.463 0.182 0.220 0.6785 1.9017 2.1929 869MeOH Me1 2605 3.517 0.827 1.449 -0.2802 0.2074 -0.0885 869MeOH O2 2606 3.583 0.931 1.508 0.0374 0.0567 -0.1781 869MeOH H3 2607 3.614 0.891 1.595 -0.1033 -0.1440 -0.2174 870MeOH Me1 2608 3.814 2.304 0.432 -0.2158 -0.1782 0.3658 870MeOH O2 2609 3.886 2.342 0.323 -0.2274 -0.2382 0.3372 870MeOH H3 2610 3.935 2.262 0.289 -3.8314 -2.8941 0.7751 871MeOH Me1 2611 4.272 0.584 1.818 -0.6444 -0.1500 -0.4379 871MeOH O2 2612 4.185 0.610 1.920 0.0762 -0.1670 0.1876 871MeOH H3 2613 4.098 0.570 1.892 0.8100 -1.4686 -0.3324 872MeOH Me1 2614 3.230 2.319 1.163 0.4048 -0.2506 -0.2489 872MeOH O2 2615 3.252 2.268 1.287 -0.0225 -0.3335 -0.2041 872MeOH H3 2616 3.349 2.244 1.291 -0.5271 -2.3405 1.8369 873MeOH Me1 2617 2.793 1.129 0.223 0.2724 -0.0852 0.3895 873MeOH O2 2618 2.874 1.205 0.145 0.0861 -0.3684 -0.0873 873MeOH H3 2619 2.910 1.273 0.209 0.7791 -0.1173 -0.7234 874MeOH Me1 2620 4.300 1.300 2.016 0.8260 -0.4674 -0.0472 874MeOH O2 2621 4.310 1.261 1.886 0.2015 -0.0166 -0.2349 874MeOH H3 2622 4.339 1.342 1.834 0.5776 0.1716 0.2620 875MeOH Me1 2623 4.795 1.507 0.292 -0.3008 0.0203 -0.0451 875MeOH O2 2624 4.688 1.590 0.285 0.2101 0.6583 -0.3738 875MeOH H3 2625 4.699 1.668 0.347 -1.0826 0.3645 0.2515 876MeOH Me1 2626 5.041 1.081 0.796 -0.0630 0.1732 -0.0367 876MeOH O2 2627 5.000 1.211 0.800 -0.0987 0.1335 0.9436 876MeOH H3 2628 4.906 1.231 0.828 0.1073 1.9929 0.4427 877MeOH Me1 2629 3.890 1.747 1.274 -0.3811 -0.7968 0.1173 877MeOH O2 2630 3.827 1.788 1.387 -0.1919 -0.2232 0.0197 877MeOH H3 2631 3.807 1.714 1.451 0.3556 -1.2882 -0.9966 878MeOH Me1 2632 3.877 2.289 1.135 0.2899 -0.3876 -0.1107 878MeOH O2 2633 3.882 2.220 1.018 0.1432 -0.0184 -0.3370 878MeOH H3 2634 3.981 2.212 1.011 0.3079 0.9012 0.7473 879MeOH Me1 2635 5.073 0.849 0.122 -0.2790 -0.6246 0.5585 879MeOH O2 2636 5.021 0.925 0.022 0.5107 -0.5873 0.1620 879MeOH H3 2637 5.082 0.918 -0.056 -0.4137 -0.4116 -0.5932 880MeOH Me1 2638 5.115 0.511 2.098 -0.2677 0.0814 0.2597 880MeOH O2 2639 5.169 0.393 2.057 0.2522 0.3402 0.1875 880MeOH H3 2640 5.264 0.384 2.086 -0.1601 -0.0463 1.5215 881MeOH Me1 2641 2.997 0.015 0.797 0.4670 -0.2298 0.3455 881MeOH O2 2642 3.016 0.147 0.824 -0.4123 -0.0882 0.3026 881MeOH H3 2643 2.978 0.165 0.915 -0.7483 -0.3682 0.2212 882MeOH Me1 2644 2.766 0.012 1.360 0.1306 -0.0334 -0.1631 882MeOH O2 2645 2.840 0.085 1.447 0.3631 -0.3064 -0.1330 882MeOH H3 2646 2.808 0.056 1.537 -2.9265 -0.4789 -1.2384 883MeOH Me1 2647 4.400 2.416 0.626 -0.0847 0.3611 -0.5606 883MeOH O2 2648 4.311 2.413 0.729 0.7866 -0.3806 0.1827 883MeOH H3 2649 4.258 2.328 0.734 -2.8609 1.7832 2.3860 884MeOH Me1 2650 4.079 1.200 0.170 0.1635 0.2237 0.1422 884MeOH O2 2651 4.087 1.237 0.301 0.0526 -0.0195 0.2176 884MeOH H3 2652 4.050 1.158 0.350 1.8625 -1.6304 -0.8487 885MeOH Me1 2653 3.782 0.932 0.714 -0.2362 -0.0731 0.2126 885MeOH O2 2654 3.786 0.874 0.590 0.2615 0.0687 0.1630 885MeOH H3 2655 3.774 0.777 0.606 0.5943 0.1340 0.8673 886MeOH Me1 2656 4.866 1.777 1.816 -0.6613 0.1300 0.0733 886MeOH O2 2657 4.883 1.911 1.822 0.0380 0.0662 -0.3370 886MeOH H3 2658 4.940 1.932 1.901 -0.7921 0.0116 0.2952 887MeOH Me1 2659 4.228 0.741 0.986 0.1164 0.2089 0.3102 887MeOH O2 2660 4.152 0.715 1.095 -0.5243 0.2603 -0.1133 887MeOH H3 2661 4.148 0.799 1.149 0.7455 0.3851 -0.1800 888MeOH Me1 2662 4.484 1.610 0.580 -0.5065 -0.6549 -0.3059 888MeOH O2 2663 4.401 1.615 0.688 0.3340 0.6156 0.3018 888MeOH H3 2664 4.305 1.605 0.663 0.8576 -0.9019 -1.2848 889MeOH Me1 2665 2.981 2.026 1.886 -0.2707 0.0711 -0.8166 889MeOH O2 2666 3.019 2.104 1.781 -0.3615 0.1686 -0.7772 889MeOH H3 2667 2.941 2.147 1.735 -0.0948 2.2080 0.5440 890MeOH Me1 2668 3.549 0.818 1.081 0.1823 -0.0525 0.3827 890MeOH O2 2669 3.504 0.690 1.092 -0.1664 0.0564 0.2230 890MeOH H3 2670 3.581 0.632 1.119 1.5290 0.7394 -2.6928 891MeOH Me1 2671 4.482 1.159 0.129 0.2734 -0.0990 -0.1216 891MeOH O2 2672 4.516 1.038 0.079 0.3354 -0.5771 1.0355 891MeOH H3 2673 4.616 1.034 0.077 0.3777 0.4392 0.2882 892MeOH Me1 2674 4.432 0.823 0.395 -0.1751 0.0781 -0.5422 892MeOH O2 2675 4.468 0.692 0.400 0.0094 0.1544 0.3672 892MeOH H3 2676 4.540 0.675 0.332 0.6566 3.4644 0.0595 893MeOH Me1 2677 3.285 0.909 0.183 -0.7596 0.0796 0.2607 893MeOH O2 2678 3.185 0.831 0.231 -0.5386 -0.1737 0.3126 893MeOH H3 2679 3.195 0.740 0.192 0.8055 0.3718 -0.6772 894MeOH Me1 2680 3.089 1.239 1.365 0.3468 -0.0071 0.0045 894MeOH O2 2681 2.996 1.172 1.439 0.4120 -0.0863 0.0148 894MeOH H3 2682 2.975 1.082 1.403 -0.4936 -0.4063 1.2706 895MeOH Me1 2683 3.838 0.890 1.329 -0.1086 0.0025 0.0467 895MeOH O2 2684 3.917 0.989 1.280 -0.3792 0.3894 0.3773 895MeOH H3 2685 3.869 1.017 1.196 0.3687 -0.2485 -0.2843 896MeOH Me1 2686 2.928 1.763 1.524 -0.2880 0.2125 0.0063 896MeOH O2 2687 2.826 1.710 1.452 0.1937 -0.2782 -0.3153 896MeOH H3 2688 2.746 1.718 1.510 -0.4299 0.0124 -1.1929 897MeOH Me1 2689 3.277 0.490 0.080 0.2657 0.3824 0.5963 897MeOH O2 2690 3.177 0.577 0.113 -0.1389 0.1027 0.1074 897MeOH H3 2691 3.084 0.542 0.110 0.2562 -1.4113 2.5497 898MeOH Me1 2692 5.120 2.104 1.884 0.0978 0.2689 -0.1914 898MeOH O2 2693 5.083 2.004 1.969 0.6982 -0.0322 -0.2748 898MeOH H3 2694 5.160 1.994 2.032 0.2191 2.7642 0.9376 899MeOH Me1 2695 2.674 0.937 1.522 -0.1501 0.0725 0.5916 899MeOH O2 2696 2.733 0.833 1.458 -0.3657 0.2310 0.1290 899MeOH H3 2697 2.740 0.845 1.359 -0.7475 -0.7077 -0.0223 900MeOH Me1 2698 4.401 1.319 0.814 -0.1683 -0.0227 0.1108 900MeOH O2 2699 4.429 1.433 0.884 0.3211 -0.1201 0.0781 900MeOH H3 2700 4.441 1.512 0.824 2.5870 -1.7485 -1.8021 901MeOH Me1 2701 4.679 1.182 0.557 -0.6309 -0.3558 -0.3784 901MeOH O2 2702 4.723 1.163 0.684 0.7976 0.1576 -0.7771 901MeOH H3 2703 4.720 1.063 0.697 2.8255 0.3089 1.7625 902MeOH Me1 2704 3.178 0.952 0.930 -0.0775 0.8783 0.0345 902MeOH O2 2705 3.046 0.929 0.911 0.0186 -0.0341 0.4286 902MeOH H3 2706 3.034 0.841 0.864 0.7621 -0.9277 1.8690 903MeOH Me1 2707 4.606 1.977 1.253 0.1367 -0.0351 -0.0915 903MeOH O2 2708 4.556 2.101 1.230 -0.1822 -0.1613 -0.0812 903MeOH H3 2709 4.602 2.149 1.155 2.8746 -1.0792 1.0977 904MeOH Me1 2710 3.656 1.151 0.151 -0.3868 0.3312 0.9565 904MeOH O2 2711 3.661 1.019 0.182 -0.4221 0.1651 0.2748 904MeOH H3 2712 3.639 1.008 0.279 1.2251 1.6488 0.8766 905MeOH Me1 2713 4.282 0.371 0.594 -0.3818 0.0524 0.1985 905MeOH O2 2714 4.171 0.311 0.544 -0.0070 -0.0382 -0.5481 905MeOH H3 2715 4.182 0.263 0.457 -0.5152 0.2207 -0.7596 906MeOH Me1 2716 2.618 0.918 0.451 -0.4100 -0.0556 -0.1992 906MeOH O2 2717 2.488 0.950 0.475 -0.4179 -0.2653 0.0485 906MeOH H3 2718 2.472 1.049 0.475 -0.5573 -0.2879 0.1697 907MeOH Me1 2719 3.733 1.418 1.248 -0.0935 -0.2585 0.0257 907MeOH O2 2720 3.680 1.507 1.160 0.3148 0.0300 0.0703 907MeOH H3 2721 3.592 1.540 1.193 -0.7739 -1.2479 -1.3664 908MeOH Me1 2722 5.002 2.182 0.046 0.8573 -0.4232 0.7138 908MeOH O2 2723 4.907 2.085 0.047 0.1364 0.2541 0.0413 908MeOH H3 2724 4.924 2.015 -0.022 -2.0587 -1.1457 0.8153 909MeOH Me1 2725 2.640 2.423 0.529 0.2480 0.0428 -0.0732 909MeOH O2 2726 2.676 2.397 0.657 -0.0620 -0.3117 -0.0568 909MeOH H3 2727 2.776 2.394 0.654 -0.1041 -1.2261 -1.1163 910MeOH Me1 2728 4.672 1.056 1.810 0.3638 -0.1737 0.3159 910MeOH O2 2729 4.635 0.949 1.884 0.4398 -0.5814 -0.2281 910MeOH H3 2730 4.568 0.975 1.954 1.2348 -0.7706 0.6255 911MeOH Me1 2731 4.851 0.721 0.450 0.2061 0.2414 -0.5202 911MeOH O2 2732 4.935 0.736 0.556 0.1698 -0.2986 -0.4105 911MeOH H3 2733 4.996 0.811 0.530 -0.6419 0.6608 0.3380 912MeOH Me1 2734 3.115 1.375 0.718 -0.0453 -0.6404 0.2376 912MeOH O2 2735 3.227 1.443 0.754 -0.0373 -0.4915 -0.0647 912MeOH H3 2736 3.240 1.515 0.686 -4.2224 -0.0619 -0.6358 913MeOH Me1 2737 3.568 0.546 1.671 0.4789 -1.0906 0.6368 913MeOH O2 2738 3.656 0.520 1.571 -0.1630 0.2993 -0.3215 913MeOH H3 2739 3.658 0.420 1.580 1.2740 0.4267 1.1576 914MeOH Me1 2740 3.559 1.917 2.046 0.3718 -0.0002 0.4418 914MeOH O2 2741 3.661 2.001 2.016 0.2149 -0.0870 -0.3496 914MeOH H3 2742 3.645 2.079 2.077 -0.5644 0.2741 -0.9859 915MeOH Me1 2743 3.701 2.145 0.742 0.0582 -0.1812 0.0790 915MeOH O2 2744 3.727 2.067 0.851 -0.0925 0.0698 0.2933 915MeOH H3 2745 3.782 2.123 0.913 0.6914 0.8581 -1.0778 916MeOH Me1 2746 4.519 1.718 2.102 0.3321 -0.0303 0.3147 916MeOH O2 2747 4.615 1.719 2.199 0.6251 0.3213 0.0216 916MeOH H3 2748 4.571 1.672 2.275 1.5442 -0.1397 0.2817 917MeOH Me1 2749 3.248 0.362 1.555 0.0090 -0.0988 -0.0240 917MeOH O2 2750 3.174 0.476 1.558 -0.1270 -0.1790 -0.3568 917MeOH H3 2751 3.085 0.459 1.600 -0.0577 1.0644 0.3285 918MeOH Me1 2752 4.796 1.392 1.219 -0.2685 0.7590 -0.1432 918MeOH O2 2753 4.866 1.414 1.105 -0.4059 -0.3445 -0.4548 918MeOH H3 2754 4.835 1.343 1.042 0.9481 -0.1118 -1.4572 919MeOH Me1 2755 5.087 1.657 0.522 0.5268 0.0835 0.2245 919MeOH O2 2756 5.087 1.547 0.601 -0.3126 0.0586 0.2027 919MeOH H3 2757 5.154 1.565 0.673 -0.2747 0.1511 0.1441 920MeOH Me1 2758 4.259 2.345 0.247 -0.2029 0.0038 0.0291 920MeOH O2 2759 4.275 2.465 0.310 -0.0341 -0.1015 0.1857 920MeOH H3 2760 4.197 2.474 0.371 -0.6071 -0.9984 -0.3842 921MeOH Me1 2761 2.851 1.629 0.529 -0.6224 -0.0194 -0.3519 921MeOH O2 2762 2.833 1.512 0.462 0.1988 -0.1197 -0.4113 921MeOH H3 2763 2.911 1.498 0.402 -0.9019 -1.0072 -1.7117 922MeOH Me1 2764 4.055 0.049 1.727 0.2627 -0.7761 -0.3368 922MeOH O2 2765 4.086 0.181 1.722 0.0533 -0.7068 0.1769 922MeOH H3 2766 4.091 0.203 1.624 1.7546 1.2711 0.6475 923MeOH Me1 2767 3.708 1.019 2.088 0.3986 -0.1323 0.1716 923MeOH O2 2768 3.763 1.050 2.209 -0.2236 0.5850 0.2763 923MeOH H3 2769 3.832 1.120 2.195 -0.1082 0.7451 1.5265 924MeOH Me1 2770 2.851 2.379 1.124 -0.2750 -0.3207 0.0261 924MeOH O2 2771 2.715 2.386 1.120 -0.2693 -0.3096 -0.1632 924MeOH H3 2772 2.693 2.452 1.048 -0.3319 -0.1452 0.0039 925MeOH Me1 2773 3.292 1.107 1.735 -0.7174 -0.0518 0.2740 925MeOH O2 2774 3.208 1.187 1.804 -0.0714 0.9457 -0.0788 925MeOH H3 2775 3.141 1.213 1.735 -2.2133 -2.4064 0.5486 926MeOH Me1 2776 4.435 0.839 1.601 0.5301 -0.0729 -0.0059 926MeOH O2 2777 4.409 0.972 1.611 0.1049 -0.1773 0.3327 926MeOH H3 2778 4.353 0.988 1.692 0.2741 -0.0711 0.4290 927MeOH Me1 2779 3.297 1.571 0.130 -0.0231 -0.1976 -0.1031 927MeOH O2 2780 3.174 1.517 0.110 -0.1512 0.0964 -0.1108 927MeOH H3 2781 3.101 1.584 0.097 -0.9575 -0.4697 1.2293 928MeOH Me1 2782 4.511 0.428 1.072 0.6344 0.0249 0.2121 928MeOH O2 2783 4.606 0.457 0.979 0.2389 -0.2399 -0.2755 928MeOH H3 2784 4.682 0.398 1.008 0.3510 -0.0044 -0.0960 929MeOH Me1 2785 4.542 0.255 0.386 0.6115 -0.3609 0.1165 929MeOH O2 2786 4.508 0.183 0.276 0.2227 -0.3410 0.2224 929MeOH H3 2787 4.554 0.222 0.197 -1.0887 2.4400 0.6916 930MeOH Me1 2788 5.051 1.765 1.516 0.3947 0.4735 -0.2135 930MeOH O2 2789 5.174 1.752 1.572 0.3534 0.0638 -0.2107 930MeOH H3 2790 5.166 1.717 1.665 -1.2541 0.7874 -0.0443 931MeOH Me1 2791 2.650 2.087 1.193 0.2093 0.5677 0.3324 931MeOH O2 2792 2.603 2.145 1.079 -0.4891 -0.1020 0.2728 931MeOH H3 2793 2.627 2.241 1.092 -0.2687 -0.1045 -0.0902 932MeOH Me1 2794 3.962 1.987 1.851 -0.7820 0.3673 0.0334 932MeOH O2 2795 3.889 1.883 1.899 -0.1453 0.1325 0.5001 932MeOH H3 2796 3.815 1.925 1.952 0.4334 0.7258 0.8585 933MeOH Me1 2797 3.601 0.151 1.666 1.0385 -0.1399 0.3577 933MeOH O2 2798 3.585 0.235 1.560 0.5135 -0.0124 0.5343 933MeOH H3 2799 3.628 0.206 1.474 -0.8463 4.4820 -1.9823 934MeOH Me1 2800 3.705 1.140 1.005 0.0673 0.2853 0.7478 934MeOH O2 2801 3.785 1.039 1.047 -0.0414 -0.2217 -0.2315 934MeOH H3 2802 3.870 1.046 0.994 1.1826 -0.3792 1.6327 935MeOH Me1 2803 4.312 2.180 1.479 0.1076 -0.5682 0.4528 935MeOH O2 2804 4.352 2.077 1.399 -0.3865 0.1490 -0.7356 935MeOH H3 2805 4.430 2.111 1.347 -0.1379 1.9424 0.7076 936MeOH Me1 2806 2.631 0.563 0.514 -0.3637 0.4734 -0.0217 936MeOH O2 2807 2.767 0.557 0.501 -0.3641 0.3441 0.0319 936MeOH H3 2808 2.801 0.626 0.565 3.4250 -0.4244 -0.8966 937MeOH Me1 2809 2.678 1.476 0.145 0.0202 -0.1451 0.7021 937MeOH O2 2810 2.738 1.598 0.151 -0.5000 0.1713 -0.2372 937MeOH H3 2811 2.671 1.671 0.168 0.6788 1.6970 -1.7596 938MeOH Me1 2812 2.646 0.647 1.729 0.2210 -0.1377 -0.5886 938MeOH O2 2813 2.760 0.636 1.656 0.4346 0.4008 -0.3363 938MeOH H3 2814 2.775 0.714 1.595 -0.5660 0.9153 0.0668 939MeOH Me1 2815 4.787 2.299 2.004 0.3848 0.1708 0.2758 939MeOH O2 2816 4.665 2.355 1.987 0.3816 -0.0662 -0.5654 939MeOH H3 2817 4.627 2.381 2.077 -0.0248 -0.7641 -0.5298 940MeOH Me1 2818 3.321 2.340 0.502 -0.2653 0.1893 0.1484 940MeOH O2 2819 3.438 2.390 0.454 -0.2161 -0.0990 -0.0329 940MeOH H3 2820 3.461 2.464 0.517 -2.7976 0.8096 -0.0280 941MeOH Me1 2821 3.361 0.031 1.200 -0.0954 -0.1615 -0.9324 941MeOH O2 2822 3.490 0.028 1.157 0.5016 0.6784 0.7058 941MeOH H3 2823 3.490 0.067 1.065 -0.9236 0.7847 0.7323 942MeOH Me1 2824 3.487 2.354 0.943 -0.3892 -0.0115 -0.2427 942MeOH O2 2825 3.411 2.435 0.864 0.0051 0.2938 -0.3097 942MeOH H3 2826 3.325 2.385 0.855 -0.3159 0.4818 1.3449 943MeOH Me1 2827 2.973 0.644 1.968 0.1832 -0.1882 -0.2421 943MeOH O2 2828 3.053 0.563 1.893 0.1002 -0.3274 -0.1826 943MeOH H3 2829 2.996 0.490 1.855 0.6454 -0.3703 -0.9412 944MeOH Me1 2830 2.677 1.734 1.889 0.1070 0.4762 0.5956 944MeOH O2 2831 2.612 1.635 1.823 0.9699 0.3467 -0.0814 944MeOH H3 2832 2.585 1.563 1.887 0.3692 1.8725 1.4541 945MeOH Me1 2833 3.534 1.762 1.305 -0.1267 -0.5104 -0.0067 945MeOH O2 2834 3.478 1.639 1.285 -0.7189 -0.2724 0.1680 945MeOH H3 2835 3.385 1.639 1.323 -0.8807 1.1428 -0.1707 946MeOH Me1 2836 2.714 0.667 1.114 0.9144 -0.1740 0.3375 946MeOH O2 2837 2.712 0.782 1.186 0.1306 -0.3848 0.6628 946MeOH H3 2838 2.624 0.829 1.185 1.2812 1.9039 -1.4203 947MeOH Me1 2839 3.082 1.285 0.328 -0.1702 0.3480 -0.5038 947MeOH O2 2840 3.010 1.397 0.298 -0.6165 0.1036 -0.3527 947MeOH H3 2841 3.066 1.458 0.242 0.2431 -0.6758 -0.3747 948MeOH Me1 2842 4.867 0.131 1.419 0.1675 0.2922 0.8053 948MeOH O2 2843 4.929 0.211 1.328 0.0384 -0.2945 0.2005 948MeOH H3 2844 4.994 0.267 1.378 1.0950 0.0368 -1.4563 949MeOH Me1 2845 3.403 0.428 0.453 0.1293 -0.6393 -0.6649 949MeOH O2 2846 3.401 0.562 0.431 -0.6133 -0.4805 0.3240 949MeOH H3 2847 3.459 0.603 0.501 2.0824 -0.4889 -1.7365 950MeOH Me1 2848 4.839 0.764 0.960 0.2351 0.2648 0.5280 950MeOH O2 2849 4.824 0.758 1.095 -0.3681 -0.4620 0.4371 950MeOH H3 2850 4.733 0.780 1.130 -0.4132 -0.4863 0.3379 951MeOH Me1 2851 4.621 2.404 1.354 0.2547 -0.1539 -0.3249 951MeOH O2 2852 4.518 2.490 1.372 0.1318 -0.2846 -0.4009 951MeOH H3 2853 4.454 2.464 1.300 1.0980 0.0656 -1.4173 952MeOH Me1 2854 4.157 0.977 1.909 0.5022 0.1327 -0.0942 952MeOH O2 2855 4.262 1.004 1.827 0.1607 0.2020 -0.5113 952MeOH H3 2856 4.291 1.100 1.832 -2.1857 1.0848 -2.2068 953MeOH Me1 2857 4.176 1.812 1.500 -0.1026 -0.5214 0.1524 953MeOH O2 2858 4.285 1.830 1.421 -0.4298 0.2688 -0.1342 953MeOH H3 2859 4.305 1.927 1.411 -0.4047 0.1375 -1.6351 954MeOH Me1 2860 4.758 1.446 1.842 -0.0449 0.1591 0.0756 954MeOH O2 2861 4.778 1.481 1.713 0.2834 0.6393 0.2563 954MeOH H3 2862 4.861 1.432 1.684 -1.2944 -0.9552 -1.9714 955MeOH Me1 2863 3.928 1.873 0.938 0.1452 -0.0379 -0.3054 955MeOH O2 2864 4.063 1.859 0.948 0.0801 -0.2409 0.3045 955MeOH H3 2865 4.095 1.769 0.920 -1.8767 -1.1876 0.9538 956MeOH Me1 2866 3.131 0.186 0.512 -0.0210 0.0086 0.9083 956MeOH O2 2867 3.178 0.083 0.435 -0.4115 0.2827 0.2938 956MeOH H3 2868 3.096 0.030 0.410 0.4761 -1.0531 0.1182 957MeOH Me1 2869 3.263 1.976 1.069 -0.3349 0.6128 0.1915 957MeOH O2 2870 3.224 2.021 0.947 -0.2270 -0.7301 -0.3593 957MeOH H3 2871 3.292 2.007 0.876 0.4551 -1.2878 0.3860 958MeOH Me1 2872 3.705 1.539 0.814 -0.5693 0.0083 -0.2323 958MeOH O2 2873 3.766 1.598 0.920 0.1566 -0.0278 -0.6171 958MeOH H3 2874 3.728 1.557 1.003 -0.8097 2.3943 0.2566 959MeOH Me1 2875 3.333 2.338 1.609 0.3466 0.2113 -0.5328 959MeOH O2 2876 3.419 2.253 1.672 -0.0259 0.2177 -0.0108 959MeOH H3 2877 3.373 2.173 1.711 -2.2871 -0.1048 -3.0114 960MeOH Me1 2878 3.064 2.301 0.792 0.5710 0.2130 -0.1287 960MeOH O2 2879 3.176 2.299 0.870 0.2561 -0.3475 0.3136 960MeOH H3 2880 3.178 2.212 0.919 -2.3472 0.9282 2.9880 961MeOH Me1 2881 4.642 1.130 0.994 -0.9295 0.1540 -0.1310 961MeOH O2 2882 4.730 1.215 0.935 0.1409 -0.4886 0.5178 961MeOH H3 2883 4.727 1.185 0.840 -0.9993 0.0143 0.3845 962MeOH Me1 2884 4.808 1.877 0.482 -0.2293 -0.6367 0.8652 962MeOH O2 2885 4.721 1.820 0.394 0.2886 0.1075 -0.1542 962MeOH H3 2886 4.732 1.865 0.306 1.5704 2.3046 1.0379 963MeOH Me1 2887 4.830 1.009 1.512 0.6898 0.1571 -0.2664 963MeOH O2 2888 4.787 1.122 1.451 0.2851 0.2054 0.1024 963MeOH H3 2889 4.690 1.121 1.428 0.0785 0.4645 0.9520 964MeOH Me1 2890 4.650 2.346 0.957 0.3272 0.0818 -0.1308 964MeOH O2 2891 4.633 2.214 0.986 0.3142 0.1653 0.2423 964MeOH H3 2892 4.623 2.173 0.896 0.0273 1.1523 -0.1874 965MeOH Me1 2893 3.849 1.017 1.636 1.0035 0.3517 0.2314 965MeOH O2 2894 3.798 0.921 1.717 0.5143 0.1860 -0.2644 965MeOH H3 2895 3.847 0.838 1.690 1.6006 0.1538 1.6268 966MeOH Me1 2896 4.642 2.089 0.214 -0.0423 -0.0005 0.0274 966MeOH O2 2897 4.735 1.991 0.202 0.0186 0.0029 0.4400 966MeOH H3 2898 4.803 2.034 0.142 -1.3124 0.3629 -0.8843 967MeOH Me1 2899 4.071 1.479 1.025 0.1794 0.2356 -0.1146 967MeOH O2 2900 4.046 1.567 0.925 -0.2415 0.0807 -0.1494 967MeOH H3 2901 3.955 1.606 0.940 0.7642 1.7024 2.4123 968MeOH Me1 2902 2.962 0.429 1.322 0.1490 -0.4514 -0.5476 968MeOH O2 2903 2.936 0.301 1.284 -0.1401 -0.5439 -0.0297 968MeOH H3 2904 2.886 0.250 1.355 0.4060 -0.3497 0.5024 969MeOH Me1 2905 3.593 1.971 0.337 -0.2734 -0.7873 0.3285 969MeOH O2 2906 3.494 1.890 0.291 0.0005 -0.1780 -1.4017 969MeOH H3 2907 3.518 1.873 0.195 -1.0089 1.7547 -2.0448 970MeOH Me1 2908 5.088 1.312 1.504 -0.3756 -0.5541 0.0853 970MeOH O2 2909 4.969 1.292 1.568 -0.0804 0.3250 0.9293 970MeOH H3 2910 4.923 1.222 1.513 0.7382 1.9866 -2.0904 971MeOH Me1 2911 3.619 0.691 0.083 0.1893 0.0287 0.1344 971MeOH O2 2912 3.568 0.812 0.045 -0.4604 -0.1640 0.3689 971MeOH H3 2913 3.611 0.888 0.093 1.4658 -0.7775 -0.2588 972MeOH Me1 2914 3.013 2.088 1.370 0.3433 -0.2121 0.0867 972MeOH O2 2915 3.014 2.217 1.414 -0.3505 0.0799 -0.7218 972MeOH H3 2916 3.112 2.231 1.400 -0.0596 -0.8948 0.1679 973MeOH Me1 2917 4.904 0.340 0.477 -0.1572 -0.9329 -0.2846 973MeOH O2 2918 4.886 0.288 0.601 -0.4508 0.3245 0.2174 973MeOH H3 2919 4.936 0.340 0.670 -2.2150 0.8087 1.2011 974MeOH Me1 2920 3.904 1.606 1.630 -0.5097 -0.3949 0.3238 974MeOH O2 2921 3.786 1.612 1.562 -0.1467 0.5472 -0.2378 974MeOH H3 2922 3.745 1.522 1.578 0.8232 0.0869 -0.2753 975MeOH Me1 2923 4.993 2.068 0.775 0.1990 -0.4740 -0.3144 975MeOH O2 2924 4.908 2.162 0.825 0.7620 -0.4151 0.5394 975MeOH H3 2925 4.884 2.123 0.915 -1.8860 3.4302 1.7423 976MeOH Me1 2926 4.507 0.167 1.406 -0.5000 0.0726 -0.4766 976MeOH O2 2927 4.405 0.175 1.496 -0.2821 -0.2624 -0.1945 976MeOH H3 2928 4.444 0.128 1.575 -1.4636 3.1432 2.7013 977MeOH Me1 2929 4.189 0.103 0.904 0.0936 -0.3415 -0.1716 977MeOH O2 2930 4.325 0.091 0.900 0.2214 0.9818 -0.2331 977MeOH H3 2931 4.347 0.045 0.814 -0.5223 0.2006 -0.0254 978MeOH Me1 2932 3.983 0.444 0.998 0.1565 0.4404 0.1998 978MeOH O2 2933 3.953 0.533 1.097 0.2473 0.3864 0.2759 978MeOH H3 2934 4.028 0.600 1.095 -0.7596 1.5747 1.0128 979MeOH Me1 2935 2.778 0.804 0.794 -0.7180 0.3512 0.8173 979MeOH O2 2936 2.827 0.750 0.680 -0.0346 0.3863 1.0890 979MeOH H3 2937 2.912 0.799 0.660 -0.0185 -0.1683 -0.3640 980MeOH Me1 2938 4.755 2.267 0.565 -0.6508 -0.1125 0.4135 980MeOH O2 2939 4.838 2.342 0.643 0.0543 0.2320 -0.6539 980MeOH H3 2940 4.882 2.280 0.708 0.4766 0.3926 -0.7856 981MeOH Me1 2941 3.035 0.099 0.082 0.4079 0.0856 0.1348 981MeOH O2 2942 2.922 0.023 0.085 0.2276 0.3770 0.8522 981MeOH H3 2943 2.939 -0.029 0.169 1.2864 -2.2399 -0.8370 982MeOH Me1 2944 3.832 0.337 1.926 0.2062 -0.0502 0.3038 982MeOH O2 2945 3.954 0.365 1.873 -0.0311 0.1685 -0.1326 982MeOH H3 2946 3.992 0.280 1.835 -1.3641 0.2920 -1.8294 983MeOH Me1 2947 3.297 1.914 1.707 -0.9553 -0.2515 -0.5932 983MeOH O2 2948 3.273 2.043 1.744 0.0314 -0.1769 -0.1750 983MeOH H3 2949 3.174 2.044 1.757 0.0356 -2.8044 0.5859 984MeOH Me1 2950 2.788 1.571 0.856 0.0954 -0.3826 0.0079 984MeOH O2 2951 2.654 1.568 0.830 0.2101 0.1934 -0.6703 984MeOH H3 2952 2.606 1.564 0.918 -0.0106 1.6506 -0.6993 985MeOH Me1 2953 3.580 2.111 1.165 -0.2780 0.2645 -0.2113 985MeOH O2 2954 3.530 2.144 1.287 -0.2099 0.0389 -0.1222 985MeOH H3 2955 3.602 2.112 1.349 -0.5378 -1.9067 -0.6822 986MeOH Me1 2956 2.751 0.034 1.834 0.3475 0.0185 0.0638 986MeOH O2 2957 2.792 -0.086 1.786 0.2027 0.1256 -0.3316 986MeOH H3 2958 2.714 -0.123 1.736 -0.9076 -0.4317 1.6934 987MeOH Me1 2959 4.245 0.485 0.252 0.4113 -0.2999 0.4713 987MeOH O2 2960 4.281 0.407 0.147 -0.0289 -0.3239 0.3364 987MeOH H3 2961 4.204 0.347 0.124 0.1766 0.2830 -2.2586 988MeOH Me1 2962 3.231 1.562 1.489 0.3870 -0.6504 0.6510 988MeOH O2 2963 3.225 1.669 1.405 -0.6160 -0.7591 0.5759 988MeOH H3 2964 3.150 1.652 1.342 -0.1985 -1.0207 0.1440 989MeOH Me1 2965 4.563 1.713 1.569 -0.1731 -0.5408 -0.0886 989MeOH O2 2966 4.558 1.618 1.666 0.6676 0.4197 0.9146 989MeOH H3 2967 4.649 1.578 1.675 0.0006 -0.7590 3.1265 990MeOH Me1 2968 4.056 1.271 1.438 -0.0150 -0.1609 0.3907 990MeOH O2 2969 4.025 1.392 1.386 -0.0408 -0.3579 -0.0582 990MeOH H3 2970 4.107 1.435 1.348 -0.5182 0.4969 -0.1564 991MeOH Me1 2971 4.561 2.162 1.726 -0.3376 -0.1071 -0.4181 991MeOH O2 2972 4.502 2.190 1.845 -0.3218 0.3069 -0.5067 991MeOH H3 2973 4.571 2.243 1.894 -1.5244 1.4944 -0.0277 992MeOH Me1 2974 4.880 0.241 0.994 0.4787 0.5376 0.4474 992MeOH O2 2975 4.804 0.265 1.104 0.2176 -0.2713 0.4516 992MeOH H3 2976 4.860 0.235 1.182 0.3386 -1.7347 -0.1627 993MeOH Me1 2977 3.012 1.807 0.207 -0.3651 -0.0129 -0.1013 993MeOH O2 2978 2.978 1.675 0.208 -0.0306 -0.1015 -0.3933 993MeOH H3 2979 2.880 1.663 0.192 -0.8067 2.1115 1.9345 994MeOH Me1 2980 2.896 1.956 0.890 0.1473 0.0658 -0.2649 994MeOH O2 2981 2.803 2.045 0.845 0.3873 0.3636 -0.1686 994MeOH H3 2982 2.770 2.102 0.921 0.2140 -2.1960 1.8286 995MeOH Me1 2983 5.018 1.719 1.133 -0.2392 0.1676 -0.2639 995MeOH O2 2984 5.063 1.617 1.056 0.8862 -0.1377 0.7595 995MeOH H3 2985 4.984 1.555 1.059 -1.3069 2.4805 0.4288 996MeOH Me1 2986 3.526 0.624 0.746 -0.5489 -0.8823 -0.5030 996MeOH O2 2987 3.571 0.646 0.620 0.1565 -0.1219 -0.1256 996MeOH H3 2988 3.657 0.595 0.624 -0.6702 -1.6274 -0.7634 997MeOH Me1 2989 4.012 0.146 0.303 -0.6569 -0.1038 0.0236 997MeOH O2 2990 4.141 0.187 0.315 -0.4656 -0.4803 -0.6653 997MeOH H3 2991 4.187 0.150 0.234 -2.1057 0.4708 -2.1002 998MeOH Me1 2992 4.506 0.766 1.271 0.2493 0.0534 -0.3608 998MeOH O2 2993 4.599 0.861 1.245 0.1739 0.2347 0.0273 998MeOH H3 2994 4.561 0.950 1.268 -1.2867 0.0108 -1.3396 999MeOH Me1 2995 4.843 2.051 1.530 -0.4291 -0.0189 0.9058 999MeOH O2 2996 4.886 2.122 1.637 -0.0207 0.7665 0.2332 999MeOH H3 2997 4.878 2.058 1.713 -2.5217 -0.8609 -1.2665 1000MeOH Me1 2998 3.715 1.315 0.516 0.3966 -0.4990 0.3219 1000MeOH O2 2999 3.737 1.252 0.635 -0.0226 -0.0690 0.6319 1000MeOH H3 3000 3.649 1.257 0.683 0.0136 -3.0077 1.1515 1001MeOH Me1 3001 3.049 1.026 0.571 -0.3297 -0.0310 -0.1445 1001MeOH O2 3002 3.037 0.891 0.582 0.3439 -0.0789 0.0324 1001MeOH H3 3003 2.991 0.854 0.502 0.6102 -0.7356 0.1786 1002MeOH Me1 3004 4.458 2.051 0.723 0.2087 -0.6204 -0.5186 1002MeOH O2 3005 4.583 2.088 0.763 -0.1715 0.1833 -0.0431 1002MeOH H3 3006 4.637 2.004 0.766 0.4335 0.2610 -3.6277 1003MeOH Me1 3007 4.471 0.932 0.708 -0.0078 0.3467 -0.2567 1003MeOH O2 3008 4.601 0.921 0.746 -0.1446 0.0901 0.1499 1003MeOH H3 3009 4.597 0.827 0.779 2.2011 -0.2273 -0.2652 1004MeOH Me1 3010 2.935 0.282 2.074 -0.3768 -0.0871 0.0532 1004MeOH O2 3011 2.855 0.382 2.119 -0.0685 0.3215 -0.3043 1004MeOH H3 3012 2.857 0.386 2.219 -1.1663 2.2241 -0.2986 1005MeOH Me1 3013 4.639 1.790 0.916 0.2828 0.0058 0.1115 1005MeOH O2 3014 4.724 1.836 0.820 0.0477 0.1319 -0.0380 1005MeOH H3 3015 4.779 1.760 0.786 -1.9441 -1.9361 1.0200 1006MeOH Me1 3016 2.971 1.403 1.659 0.0923 -0.3651 0.1828 1006MeOH O2 3017 2.988 1.270 1.681 -0.0372 -0.3576 0.3315 1006MeOH H3 3018 2.983 1.228 1.590 2.5812 0.2334 -0.1963 1007MeOH Me1 3019 3.960 2.153 0.080 -0.2237 -0.2473 -0.2095 1007MeOH O2 3020 3.992 2.141 0.211 -0.1828 -0.7025 -0.2566 1007MeOH H3 3021 4.066 2.074 0.219 0.1164 -0.6933 -2.3905 1008MeOH Me1 3022 4.230 0.097 2.034 0.1496 0.1241 0.2373 1008MeOH O2 3023 4.274 0.173 1.930 0.2767 -0.0441 0.1682 1008MeOH H3 3024 4.204 0.167 1.859 -0.6511 4.5050 0.3945 1009MeOH Me1 3025 3.737 2.085 1.571 -0.9802 -0.0464 -0.3604 1009MeOH O2 3026 3.736 2.061 1.437 0.2054 -0.2491 -0.3435 1009MeOH H3 3027 3.762 1.966 1.421 1.8920 0.2505 -0.7539 1010MeOH Me1 3028 3.417 1.543 0.530 -0.0454 -0.7551 0.0523 1010MeOH O2 3029 3.299 1.608 0.551 0.3625 0.1698 -0.5084 1010MeOH H3 3030 3.273 1.682 0.488 1.2653 0.0590 -1.0427 1011MeOH Me1 3031 4.121 1.103 1.022 -0.1026 0.6342 -0.2809 1011MeOH O2 3032 4.026 1.049 0.942 0.0475 0.1489 -0.1372 1011MeOH H3 3033 4.024 1.105 0.859 0.3909 0.6953 0.2197 1012MeOH Me1 3034 2.580 1.295 1.989 -0.1472 -0.1108 -0.0701 1012MeOH O2 3035 2.551 1.426 2.013 -0.3865 -0.0700 -0.5777 1012MeOH H3 3036 2.557 1.425 2.112 -0.0441 0.9894 -0.5758 1013MeOH Me1 3037 3.997 0.584 1.548 -0.4954 -0.3352 -0.1005 1013MeOH O2 3038 3.894 0.651 1.606 0.1011 0.4756 0.0431 1013MeOH H3 3039 3.814 0.592 1.594 1.0260 -0.5928 -1.2054 1014MeOH Me1 3040 3.986 2.382 1.749 -0.3283 0.6659 -0.5195 1014MeOH O2 3041 3.900 2.386 1.855 -0.3075 -0.3787 -0.4507 1014MeOH H3 3042 3.807 2.382 1.819 0.0661 0.2537 -1.5334 1015MeOH Me1 3043 3.318 1.491 1.052 0.1798 -0.1533 0.1797 1015MeOH O2 3044 3.384 1.432 0.949 0.1873 0.2381 -0.0424 1015MeOH H3 3045 3.319 1.422 0.873 1.5944 1.0134 -1.3936 1016MeOH Me1 3046 3.816 0.587 0.449 0.3083 0.0422 0.3332 1016MeOH O2 3047 3.821 0.551 0.580 -0.3185 -0.4251 0.2338 1016MeOH H3 3048 3.850 0.455 0.584 -0.7407 -0.6371 -1.3031 1017MeOH Me1 3049 2.892 1.232 1.034 -0.1476 0.5630 0.0946 1017MeOH O2 3050 2.975 1.196 0.933 -0.3937 -0.1427 0.1407 1017MeOH H3 3051 2.996 1.098 0.933 -1.0748 -0.2972 0.8946 1018MeOH Me1 3052 4.250 1.503 1.656 0.1017 0.5793 -0.2220 1018MeOH O2 3053 4.373 1.457 1.691 -0.3042 -0.1901 0.2250 1018MeOH H3 3054 4.447 1.521 1.670 -0.9733 -0.3884 -3.3431 1019MeOH Me1 3055 2.848 0.315 1.685 0.5695 -0.1617 -0.6069 1019MeOH O2 3056 2.931 0.422 1.701 0.4578 -0.1460 -0.1083 1019MeOH H3 3057 2.866 0.496 1.685 -1.1177 -1.3563 0.4397 1020MeOH Me1 3058 3.858 0.210 0.699 -0.1322 0.2111 -0.3743 1020MeOH O2 3059 3.910 0.319 0.637 0.2205 0.0173 -0.4255 1020MeOH H3 3060 4.006 0.300 0.618 -0.2887 -2.7768 -0.6647 1021MeOH Me1 3061 3.447 1.819 0.806 0.6716 -0.1837 0.2272 1021MeOH O2 3062 3.445 1.955 0.805 0.3489 -0.1873 -0.0074 1021MeOH H3 3063 3.542 1.981 0.805 0.5526 -0.8124 1.9477 1022MeOH Me1 3064 5.050 2.118 0.390 -0.3337 -0.2436 -1.0106 1022MeOH O2 3065 5.153 2.029 0.394 0.5903 0.8430 0.0528 1022MeOH H3 3066 5.236 2.082 0.374 0.7300 0.0398 -1.6488 1023MeOH Me1 3067 3.208 1.948 0.502 -0.1099 0.5132 -0.1554 1023MeOH O2 3068 3.263 1.850 0.426 -0.5462 0.0331 0.1470 1023MeOH H3 3069 3.346 1.882 0.382 -1.1916 1.7470 0.1109 1024MeOH Me1 3070 2.872 0.767 0.258 0.2863 0.1165 -0.1528 1024MeOH O2 3071 2.943 0.849 0.340 0.1347 0.5179 -0.4203 1024MeOH H3 3072 3.039 0.827 0.321 0.1601 -1.5790 1.6483 1025MeOH Me1 3073 4.816 0.684 1.826 -0.3714 0.1358 -0.2507 1025MeOH O2 3074 4.915 0.727 1.742 0.0158 0.0448 0.1539 1025MeOH H3 3075 4.886 0.689 1.654 0.4014 -0.6188 0.3140 1026MeOH Me1 3076 4.530 0.594 0.704 -0.3078 0.0829 -0.1752 1026MeOH O2 3077 4.582 0.650 0.816 -0.2605 -0.0646 -0.1236 1026MeOH H3 3078 4.593 0.577 0.884 -1.3196 0.1729 0.3270 1027MeOH Me1 3079 3.987 0.256 1.352 -0.2548 0.2422 -0.3214 1027MeOH O2 3080 4.069 0.210 1.449 -0.2279 0.8333 -0.0562 1027MeOH H3 3081 4.158 0.255 1.441 -0.2997 1.1443 0.8097 1028MeOH Me1 3082 4.037 1.619 0.596 0.4469 0.2837 -0.2718 1028MeOH O2 3083 4.152 1.612 0.668 0.2427 0.0039 0.0284 1028MeOH H3 3084 4.129 1.605 0.765 0.5817 0.8088 0.1753 1029MeOH Me1 3085 3.143 0.537 0.749 0.6446 -0.0080 -0.0774 1029MeOH O2 3086 3.125 0.638 0.838 -0.5631 0.1447 -0.4763 1029MeOH H3 3087 3.193 0.627 0.911 -0.9562 -0.4745 -0.1921 1030MeOH Me1 3088 4.838 1.123 0.192 0.0005 0.2872 -0.2297 1030MeOH O2 3089 4.784 1.028 0.110 0.0079 0.2099 -0.1449 1030MeOH H3 3090 4.870 0.987 0.080 -0.9592 -3.5151 1.5792 1031MeOH Me1 3091 3.916 1.323 1.840 0.0849 0.3186 -0.2479 1031MeOH O2 3092 3.929 1.383 1.961 -0.1785 -0.6502 0.2686 1031MeOH H3 3093 3.991 1.459 1.943 0.7599 -1.6255 -0.7602 1032MeOH Me1 3094 3.212 1.618 2.002 0.2187 -0.3988 -0.0623 1032MeOH O2 3095 3.184 1.541 2.111 0.6683 -0.0241 0.3172 1032MeOH H3 3096 3.148 1.455 2.074 0.0441 0.3233 0.0976 1033MeOH Me1 3097 4.554 0.218 0.755 0.4214 -0.1218 0.2217 1033MeOH O2 3098 4.646 0.185 0.661 -0.0882 0.1693 -0.3861 1033MeOH H3 3099 4.737 0.223 0.679 -0.0772 -0.0462 0.0250 1034MeOH Me1 3100 3.237 0.439 1.094 -0.0774 0.7071 -0.0891 1034MeOH O2 3101 3.275 0.554 1.033 -0.0890 0.4133 -0.6536 1034MeOH H3 3102 3.364 0.584 1.068 -1.0404 3.1363 -0.3593 1035MeOH Me1 3103 3.668 0.386 1.210 0.0357 -0.3506 0.1569 1035MeOH O2 3104 3.693 0.507 1.152 0.1186 -0.3604 0.1729 1035MeOH H3 3105 3.789 0.519 1.128 -0.7577 2.7581 -2.4166 1036MeOH Me1 3106 3.442 0.266 0.898 -0.5521 0.2004 -0.5044 1036MeOH O2 3107 3.470 0.136 0.922 0.1243 0.4230 -0.0487 1036MeOH H3 3108 3.446 0.095 0.833 1.6058 2.6238 -1.5422 1037MeOH Me1 3109 2.654 0.305 0.313 0.2552 -1.1043 -0.3063 1037MeOH O2 3110 2.779 0.358 0.326 -0.3320 0.0874 0.6392 1037MeOH H3 3111 2.778 0.415 0.409 -0.3629 0.3807 0.4390 1038MeOH Me1 3112 5.022 1.795 0.193 0.1095 -0.0369 -0.2665 1038MeOH O2 3113 5.145 1.806 0.250 0.0433 0.2168 -0.1724 1038MeOH H3 3114 5.137 1.884 0.311 1.2171 0.8321 -0.7719 1039MeOH Me1 3115 4.795 0.602 1.414 -0.1420 0.1156 -0.1070 1039MeOH O2 3116 4.904 0.583 1.492 -0.4425 -0.4757 0.1708 1039MeOH H3 3117 4.964 0.505 1.473 0.2658 -0.2720 1.4009 1040MeOH Me1 3118 3.412 1.156 0.770 0.4180 0.3305 0.0969 1040MeOH O2 3119 3.497 1.262 0.780 0.0537 0.6905 -0.5214 1040MeOH H3 3120 3.459 1.333 0.839 1.1089 -0.0355 1.1112 1041MeOH Me1 3121 5.013 1.033 1.208 -0.1455 0.0334 1.0517 1041MeOH O2 3122 5.045 0.903 1.181 -0.2307 0.2087 0.0669 1041MeOH H3 3123 4.959 0.855 1.162 -0.4577 0.4650 0.4323 1042MeOH Me1 3124 3.943 0.906 0.308 0.1427 0.0121 0.0474 1042MeOH O2 3125 3.965 1.000 0.404 0.2331 0.3085 -0.2659 1042MeOH H3 3126 3.914 0.966 0.483 -0.7940 2.3377 0.0104 1043MeOH Me1 3127 4.064 1.242 0.629 -0.4475 -0.2136 0.2864 1043MeOH O2 3128 3.982 1.175 0.715 -0.9449 0.2358 0.1737 1043MeOH H3 3129 3.888 1.193 0.686 -0.0710 2.9265 -1.3631 1044MeOH Me1 3130 4.200 0.850 1.386 -0.8238 -0.3216 -0.4383 1044MeOH O2 3131 4.171 0.915 1.271 0.3832 0.5908 -0.2457 1044MeOH H3 3132 4.078 0.953 1.272 0.3421 0.4826 0.2330 1045MeOH Me1 3133 4.203 1.953 0.361 0.2847 -0.4095 0.1872 1045MeOH O2 3134 4.145 1.944 0.238 0.0978 0.5124 0.2030 1045MeOH H3 3135 4.116 1.849 0.235 0.2052 0.5025 -1.1054 1046MeOH Me1 3136 4.846 0.081 0.173 -0.1252 0.2741 0.0093 1046MeOH O2 3137 4.773 0.033 0.069 0.2471 0.0804 -0.1652 1046MeOH H3 3138 4.789 0.099 -0.004 0.8399 -0.2109 -0.3022 1047MeOH Me1 3139 3.664 1.549 0.002 -0.8891 0.4631 -0.4747 1047MeOH O2 3140 3.645 1.499 -0.123 0.0181 -0.2323 -0.3420 1047MeOH H3 3141 3.550 1.468 -0.125 0.0331 -0.2401 -1.4838 1048MeOH Me1 3142 4.315 1.459 0.229 -0.2808 -0.0478 -0.0982 1048MeOH O2 3143 4.188 1.473 0.274 -0.1183 0.0756 0.3285 1048MeOH H3 3144 4.160 1.377 0.281 0.6567 -0.2188 -0.4809 1049MeOH Me1 3145 3.473 0.965 0.467 0.4465 0.1177 -0.1440 1049MeOH O2 3146 3.607 0.970 0.442 0.2980 0.4615 -0.8857 1049MeOH H3 3147 3.649 0.925 0.520 -2.6563 -1.7394 -0.3706 1050MeOH Me1 3148 3.011 0.828 1.246 -0.5586 0.2153 0.3020 1050MeOH O2 3149 3.025 0.911 1.353 0.1022 0.4281 0.0559 1050MeOH H3 3150 3.056 0.853 1.428 -0.8280 2.2071 1.9324 1051MeOH Me1 3151 2.899 2.164 0.415 0.5313 -0.3827 0.0717 1051MeOH O2 3152 2.798 2.148 0.325 0.5189 -0.2181 0.0558 1051MeOH H3 3153 2.834 2.191 0.242 0.3338 0.2829 0.2315 1052MeOH Me1 3154 2.989 1.248 2.054 -0.1563 0.1416 0.0843 1052MeOH O2 3155 3.119 1.286 2.070 -0.1264 0.0125 0.1466 1052MeOH H3 3156 3.165 1.244 1.992 -1.2040 -0.7929 -0.0907 1053MeOH Me1 3157 2.753 1.259 0.675 -0.6886 0.2374 -0.0479 1053MeOH O2 3158 2.797 1.262 0.546 -0.6087 0.5163 -0.0140 1053MeOH H3 3159 2.798 1.356 0.512 1.3958 0.1723 -1.0767 1054MeOH Me1 3160 5.048 0.526 0.832 -0.1192 0.3077 0.2113 1054MeOH O2 3161 4.952 0.497 0.740 0.3892 -0.1561 -0.1787 1054MeOH H3 3162 4.904 0.580 0.712 -3.2168 -1.9355 0.1766 1055MeOH Me1 3163 4.714 0.010 1.980 -0.1837 0.7846 -0.0162 1055MeOH O2 3164 4.675 -0.026 1.855 0.2385 -0.4042 0.1866 1055MeOH H3 3165 4.576 -0.037 1.847 0.2701 -0.9717 0.4795 1056MeOH Me1 3166 3.680 1.590 2.024 0.2992 0.0009 0.0803 1056MeOH O2 3167 3.675 1.589 2.160 -0.3756 -0.6216 0.0590 1056MeOH H3 3168 3.579 1.603 2.184 -0.9087 1.0981 -2.6923 1057MeOH Me1 3169 3.101 0.831 1.652 -0.1607 -0.1363 0.0206 1057MeOH O2 3170 3.114 0.748 1.546 0.1326 -0.0332 -0.0245 1057MeOH H3 3171 3.173 0.671 1.570 2.8225 1.8491 -0.0359 1058MeOH Me1 3172 4.380 1.520 1.284 0.0450 -0.0340 0.2503 1058MeOH O2 3173 4.258 1.553 1.337 0.0916 0.1808 0.2251 1058MeOH H3 3174 4.275 1.645 1.371 0.7422 0.1050 0.1381 1059MeOH Me1 3175 4.499 0.663 2.074 0.0439 0.1829 0.3080 1059MeOH O2 3176 4.377 0.671 2.135 -0.0858 0.0773 0.0597 1059MeOH H3 3177 4.307 0.716 2.080 -0.2204 3.4117 2.7029 1060MeOH Me1 3178 3.523 1.448 1.682 -0.2944 -0.8191 0.3745 1060MeOH O2 3179 3.638 1.417 1.616 -0.1420 0.8878 -0.1899 1060MeOH H3 3180 3.623 1.338 1.557 -0.3264 1.5214 -1.0070 1061MeOH Me1 3181 3.447 1.232 1.386 0.2249 0.6216 0.3633 1061MeOH O2 3182 3.553 1.194 1.463 0.2863 0.3237 0.1368 1061MeOH H3 3183 3.574 1.097 1.454 -0.6647 0.1742 -0.6623 1062MeOH Me1 3184 3.537 2.210 0.074 -0.1538 -0.0605 0.0578 1062MeOH O2 3185 3.633 2.257 -0.011 0.1489 0.0969 0.4798 1062MeOH H3 3186 3.675 2.336 0.035 -1.8065 1.0004 0.8282 1063MeOH Me1 3187 4.133 1.631 2.024 0.2576 0.2153 -0.0792 1063MeOH O2 3188 4.046 1.633 1.919 0.6523 -0.0111 -0.4173 1063MeOH H3 3189 3.998 1.721 1.909 -0.5493 -0.5322 0.4678 1064MeOH Me1 3190 5.024 0.237 1.809 -0.5452 0.3622 -0.2148 1064MeOH O2 3191 5.120 0.333 1.811 -0.0102 -0.1667 -0.1202 1064MeOH H3 3192 5.134 0.365 1.905 1.1435 -3.5805 1.0323 1065MeOH Me1 3193 4.050 2.104 0.695 -0.1721 0.5716 -0.0970 1065MeOH O2 3194 4.163 2.172 0.730 0.1970 -0.0308 -0.0821 1065MeOH H3 3195 4.182 2.154 0.826 1.3396 3.7489 0.5607 1066MeOH Me1 3196 4.363 0.506 1.455 0.8288 -0.6304 -0.1471 1066MeOH O2 3197 4.275 0.415 1.505 0.2093 -0.0779 -0.2096 1066MeOH H3 3198 4.324 0.333 1.536 -0.5956 -0.9078 -1.0825 1067MeOH Me1 3199 4.622 0.387 1.692 0.0617 -0.7828 -0.7324 1067MeOH O2 3200 4.494 0.361 1.729 0.1921 -0.4748 -0.0460 1067MeOH H3 3201 4.503 0.324 1.821 1.3380 -2.1075 -0.7708 1068MeOH Me1 3202 2.596 0.432 1.407 -0.4633 -0.0431 0.0108 1068MeOH O2 3203 2.527 0.353 1.493 -0.3568 0.0661 0.1955 1068MeOH H3 3204 2.544 0.379 1.588 0.5737 -0.4120 0.1765 1069MeOH Me1 3205 5.100 1.263 0.438 -0.4712 0.1396 -0.0655 1069MeOH O2 3206 5.007 1.202 0.516 -0.1403 -0.1360 0.1165 1069MeOH H3 3207 5.023 1.239 0.607 1.8787 1.1105 -0.6897 1070MeOH Me1 3208 5.027 1.027 1.803 0.3108 -0.1001 -0.1125 1070MeOH O2 3209 5.055 0.909 1.866 -0.3229 -0.1509 0.0786 1070MeOH H3 3210 5.029 0.827 1.816 1.4813 -0.1268 -0.9719 1071MeOH Me1 3211 2.659 2.172 1.536 0.2419 0.2166 -0.0583 1071MeOH O2 3212 2.781 2.197 1.592 0.1418 0.4573 0.0523 1071MeOH H3 3213 2.844 2.235 1.524 1.2037 2.4750 2.0648 1072MeOH Me1 3214 3.947 1.652 0.124 0.1996 -0.1625 0.5415 1072MeOH O2 3215 4.009 1.670 0.243 -0.1058 -0.2883 0.7220 1072MeOH H3 3216 4.083 1.605 0.259 0.1996 0.3219 1.8874 1073MeOH Me1 3217 4.319 0.071 0.025 -0.0212 0.6700 0.2604 1073MeOH O2 3218 4.307 0.060 0.159 0.4898 -0.0492 0.2528 1073MeOH H3 3219 4.398 0.043 0.198 -0.7205 -1.8165 2.6300 1074MeOH Me1 3220 3.398 0.619 1.980 -0.5687 -0.3021 0.0238 1074MeOH O2 3221 3.295 0.698 1.940 -0.4501 -0.4121 -0.4965 1074MeOH H3 3222 3.227 0.638 1.898 -0.0953 0.0392 -1.7601 1075MeOH Me1 3223 2.989 1.608 1.132 0.5445 0.2330 -0.2793 1075MeOH O2 3224 3.004 1.620 1.267 0.2117 0.2922 -0.2475 1075MeOH H3 3225 2.915 1.658 1.293 -0.0910 -0.5558 -0.0362 1076MeOH Me1 3226 4.265 2.135 1.080 -0.2586 0.8003 -0.0341 1076MeOH O2 3227 4.149 2.116 1.012 -0.3061 -0.4270 0.3695 1076MeOH H3 3228 4.137 2.016 1.006 -0.9464 -0.3004 -0.8805 1077MeOH Me1 3229 4.914 2.201 1.194 -0.2750 -0.2653 0.4432 1077MeOH O2 3230 4.919 2.102 1.101 -0.2576 0.0912 0.0615 1077MeOH H3 3231 5.013 2.103 1.067 -0.5289 -0.2766 -0.7465 1078MeOH Me1 3232 4.797 1.522 0.753 0.2834 -0.0961 0.3704 1078MeOH O2 3233 4.866 1.634 0.720 -0.2135 -0.1318 -0.8022 1078MeOH H3 3234 4.957 1.600 0.695 -0.5369 -0.5540 -1.4398 1079MeOH Me1 3235 2.739 0.223 0.653 -0.0889 0.2045 -0.2415 1079MeOH O2 3236 2.654 0.117 0.647 -0.0643 0.1932 -0.3957 1079MeOH H3 3237 2.628 0.096 0.742 1.5975 1.5287 0.4147 1080MeOH Me1 3238 4.327 1.900 1.866 0.1900 -0.4675 0.0613 1080MeOH O2 3239 4.324 2.028 1.913 -0.3240 -0.3203 -0.3655 1080MeOH H3 3240 4.405 2.081 1.892 1.0874 -1.7207 1.2272 1081MeOH Me1 3241 3.869 1.856 2.246 -0.4343 0.3070 0.0561 1081MeOH O2 3242 3.754 1.805 2.298 0.1587 -0.2797 0.8177 1081MeOH H3 3243 3.735 1.724 2.243 -0.2610 1.1944 -1.3311 1082MeOH Me1 3244 1.959 1.539 3.074 0.1745 0.2305 -0.1266 1082MeOH O2 3245 2.052 1.464 3.137 -0.3064 -0.3479 -0.1046 1082MeOH H3 3246 2.041 1.485 3.234 0.0098 0.9142 -0.3299 1083MeOH Me1 3247 3.585 2.388 3.459 0.2439 0.6345 0.1962 1083MeOH O2 3248 3.675 2.297 3.504 0.1000 0.3634 -0.0699 1083MeOH H3 3249 3.640 2.239 3.578 3.0227 -2.2558 -0.5570 1084MeOH Me1 3250 2.765 1.475 2.270 -0.1386 -0.1902 -0.5097 1084MeOH O2 3251 2.631 1.458 2.250 -0.0657 -0.7819 -0.5148 1084MeOH H3 3252 2.604 1.397 2.324 0.6785 1.9017 2.1929 1085MeOH Me1 3253 2.658 2.042 3.553 -0.2802 0.2074 -0.0885 1085MeOH O2 3254 2.724 2.146 3.612 0.0374 0.0567 -0.1781 1085MeOH H3 3255 2.755 2.106 3.699 -0.1033 -0.1440 -0.2174 1086MeOH Me1 3256 2.955 3.519 2.536 -0.2158 -0.1782 0.3658 1086MeOH O2 3257 3.027 3.557 2.427 -0.2274 -0.2382 0.3372 1086MeOH H3 3258 3.076 3.477 2.393 -3.8314 -2.8941 0.7751 1087MeOH Me1 3259 3.413 1.799 3.922 -0.6444 -0.1500 -0.4379 1087MeOH O2 3260 3.326 1.825 4.024 0.0762 -0.1670 0.1876 1087MeOH H3 3261 3.239 1.785 3.996 0.8100 -1.4686 -0.3324 1088MeOH Me1 3262 2.371 3.534 3.267 0.4048 -0.2506 -0.2489 1088MeOH O2 3263 2.393 3.483 3.391 -0.0225 -0.3335 -0.2041 1088MeOH H3 3264 2.490 3.459 3.395 -0.5271 -2.3405 1.8369 1089MeOH Me1 3265 1.934 2.344 2.327 0.2724 -0.0852 0.3895 1089MeOH O2 3266 2.015 2.420 2.249 0.0861 -0.3684 -0.0873 1089MeOH H3 3267 2.051 2.488 2.313 0.7791 -0.1173 -0.7234 1090MeOH Me1 3268 3.441 2.515 4.120 0.8260 -0.4674 -0.0472 1090MeOH O2 3269 3.451 2.476 3.990 0.2015 -0.0166 -0.2349 1090MeOH H3 3270 3.480 2.557 3.938 0.5776 0.1716 0.2620 1091MeOH Me1 3271 3.936 2.722 2.396 -0.3008 0.0203 -0.0451 1091MeOH O2 3272 3.829 2.805 2.389 0.2101 0.6583 -0.3738 1091MeOH H3 3273 3.840 2.883 2.451 -1.0826 0.3645 0.2515 1092MeOH Me1 3274 4.182 2.296 2.900 -0.0630 0.1732 -0.0367 1092MeOH O2 3275 4.141 2.426 2.904 -0.0987 0.1335 0.9436 1092MeOH H3 3276 4.047 2.446 2.932 0.1073 1.9929 0.4427 1093MeOH Me1 3277 3.031 2.962 3.378 -0.3811 -0.7968 0.1173 1093MeOH O2 3278 2.968 3.003 3.491 -0.1919 -0.2232 0.0197 1093MeOH H3 3279 2.948 2.929 3.555 0.3556 -1.2882 -0.9966 1094MeOH Me1 3280 3.018 3.504 3.239 0.2899 -0.3876 -0.1107 1094MeOH O2 3281 3.023 3.435 3.122 0.1432 -0.0184 -0.3370 1094MeOH H3 3282 3.122 3.427 3.115 0.3079 0.9012 0.7473 1095MeOH Me1 3283 4.214 2.064 2.226 -0.2790 -0.6246 0.5585 1095MeOH O2 3284 4.162 2.140 2.126 0.5107 -0.5873 0.1620 1095MeOH H3 3285 4.223 2.133 2.048 -0.4137 -0.4116 -0.5932 1096MeOH Me1 3286 4.256 1.726 4.202 -0.2677 0.0814 0.2597 1096MeOH O2 3287 4.310 1.608 4.161 0.2522 0.3402 0.1875 1096MeOH H3 3288 4.405 1.599 4.190 -0.1601 -0.0463 1.5215 1097MeOH Me1 3289 2.138 1.230 2.901 0.4670 -0.2298 0.3455 1097MeOH O2 3290 2.157 1.362 2.928 -0.4123 -0.0882 0.3026 1097MeOH H3 3291 2.119 1.380 3.019 -0.7483 -0.3682 0.2212 1098MeOH Me1 3292 1.907 1.227 3.464 0.1306 -0.0334 -0.1631 1098MeOH O2 3293 1.981 1.300 3.551 0.3631 -0.3064 -0.1330 1098MeOH H3 3294 1.949 1.271 3.641 -2.9265 -0.4789 -1.2384 1099MeOH Me1 3295 3.541 3.631 2.730 -0.0847 0.3611 -0.5606 1099MeOH O2 3296 3.452 3.628 2.833 0.7866 -0.3806 0.1827 1099MeOH H3 3297 3.399 3.543 2.838 -2.8609 1.7832 2.3860 1100MeOH Me1 3298 3.220 2.415 2.274 0.1635 0.2237 0.1422 1100MeOH O2 3299 3.228 2.452 2.405 0.0526 -0.0195 0.2176 1100MeOH H3 3300 3.191 2.373 2.454 1.8625 -1.6304 -0.8487 1101MeOH Me1 3301 2.923 2.147 2.818 -0.2362 -0.0731 0.2126 1101MeOH O2 3302 2.927 2.089 2.694 0.2615 0.0687 0.1630 1101MeOH H3 3303 2.915 1.992 2.710 0.5943 0.1340 0.8673 1102MeOH Me1 3304 4.007 2.992 3.920 -0.6613 0.1300 0.0733 1102MeOH O2 3305 4.024 3.126 3.926 0.0380 0.0662 -0.3370 1102MeOH H3 3306 4.081 3.147 4.005 -0.7921 0.0116 0.2952 1103MeOH Me1 3307 3.369 1.956 3.090 0.1164 0.2089 0.3102 1103MeOH O2 3308 3.293 1.930 3.199 -0.5243 0.2603 -0.1133 1103MeOH H3 3309 3.289 2.014 3.253 0.7455 0.3851 -0.1800 1104MeOH Me1 3310 3.625 2.825 2.684 -0.5065 -0.6549 -0.3059 1104MeOH O2 3311 3.542 2.830 2.792 0.3340 0.6156 0.3018 1104MeOH H3 3312 3.446 2.820 2.767 0.8576 -0.9019 -1.2848 1105MeOH Me1 3313 2.122 3.241 3.990 -0.2707 0.0711 -0.8166 1105MeOH O2 3314 2.160 3.319 3.885 -0.3615 0.1686 -0.7772 1105MeOH H3 3315 2.082 3.362 3.839 -0.0948 2.2080 0.5440 1106MeOH Me1 3316 2.690 2.033 3.185 0.1823 -0.0525 0.3827 1106MeOH O2 3317 2.645 1.905 3.196 -0.1664 0.0564 0.2230 1106MeOH H3 3318 2.722 1.847 3.223 1.5290 0.7394 -2.6928 1107MeOH Me1 3319 3.623 2.374 2.233 0.2734 -0.0990 -0.1216 1107MeOH O2 3320 3.657 2.253 2.183 0.3354 -0.5771 1.0355 1107MeOH H3 3321 3.757 2.249 2.181 0.3777 0.4392 0.2882 1108MeOH Me1 3322 3.573 2.038 2.499 -0.1751 0.0781 -0.5422 1108MeOH O2 3323 3.609 1.907 2.504 0.0094 0.1544 0.3672 1108MeOH H3 3324 3.681 1.890 2.436 0.6566 3.4644 0.0595 1109MeOH Me1 3325 2.426 2.124 2.287 -0.7596 0.0796 0.2607 1109MeOH O2 3326 2.326 2.046 2.335 -0.5386 -0.1737 0.3126 1109MeOH H3 3327 2.336 1.955 2.296 0.8055 0.3718 -0.6772 1110MeOH Me1 3328 2.230 2.454 3.469 0.3468 -0.0071 0.0045 1110MeOH O2 3329 2.137 2.387 3.543 0.4120 -0.0863 0.0148 1110MeOH H3 3330 2.116 2.297 3.507 -0.4936 -0.4063 1.2706 1111MeOH Me1 3331 2.979 2.105 3.433 -0.1086 0.0025 0.0467 1111MeOH O2 3332 3.058 2.204 3.384 -0.3792 0.3894 0.3773 1111MeOH H3 3333 3.010 2.232 3.300 0.3687 -0.2485 -0.2843 1112MeOH Me1 3334 2.069 2.978 3.628 -0.2880 0.2125 0.0063 1112MeOH O2 3335 1.967 2.925 3.556 0.1937 -0.2782 -0.3153 1112MeOH H3 3336 1.887 2.933 3.614 -0.4299 0.0124 -1.1929 1113MeOH Me1 3337 2.418 1.705 2.184 0.2657 0.3824 0.5963 1113MeOH O2 3338 2.318 1.792 2.217 -0.1389 0.1027 0.1074 1113MeOH H3 3339 2.225 1.757 2.214 0.2562 -1.4113 2.5497 1114MeOH Me1 3340 4.261 3.319 3.988 0.0978 0.2689 -0.1914 1114MeOH O2 3341 4.224 3.219 4.073 0.6982 -0.0322 -0.2748 1114MeOH H3 3342 4.301 3.209 4.136 0.2191 2.7642 0.9376 1115MeOH Me1 3343 1.815 2.152 3.626 -0.1501 0.0725 0.5916 1115MeOH O2 3344 1.874 2.048 3.562 -0.3657 0.2310 0.1290 1115MeOH H3 3345 1.881 2.060 3.463 -0.7475 -0.7077 -0.0223 1116MeOH Me1 3346 3.542 2.534 2.918 -0.1683 -0.0227 0.1108 1116MeOH O2 3347 3.570 2.648 2.988 0.3211 -0.1201 0.0781 1116MeOH H3 3348 3.582 2.727 2.928 2.5870 -1.7485 -1.8021 1117MeOH Me1 3349 3.820 2.397 2.661 -0.6309 -0.3558 -0.3784 1117MeOH O2 3350 3.864 2.378 2.788 0.7976 0.1576 -0.7771 1117MeOH H3 3351 3.861 2.278 2.801 2.8255 0.3089 1.7625 1118MeOH Me1 3352 2.319 2.167 3.034 -0.0775 0.8783 0.0345 1118MeOH O2 3353 2.187 2.144 3.015 0.0186 -0.0341 0.4286 1118MeOH H3 3354 2.175 2.056 2.968 0.7621 -0.9277 1.8690 1119MeOH Me1 3355 3.747 3.192 3.357 0.1367 -0.0351 -0.0915 1119MeOH O2 3356 3.697 3.316 3.334 -0.1822 -0.1613 -0.0812 1119MeOH H3 3357 3.743 3.364 3.259 2.8746 -1.0792 1.0977 1120MeOH Me1 3358 2.797 2.366 2.255 -0.3868 0.3312 0.9565 1120MeOH O2 3359 2.802 2.234 2.286 -0.4221 0.1651 0.2748 1120MeOH H3 3360 2.780 2.223 2.383 1.2251 1.6488 0.8766 1121MeOH Me1 3361 3.423 1.586 2.698 -0.3818 0.0524 0.1985 1121MeOH O2 3362 3.312 1.526 2.648 -0.0070 -0.0382 -0.5481 1121MeOH H3 3363 3.323 1.478 2.561 -0.5152 0.2207 -0.7596 1122MeOH Me1 3364 1.759 2.133 2.555 -0.4100 -0.0556 -0.1992 1122MeOH O2 3365 1.629 2.165 2.579 -0.4179 -0.2653 0.0485 1122MeOH H3 3366 1.613 2.264 2.579 -0.5573 -0.2879 0.1697 1123MeOH Me1 3367 2.874 2.633 3.352 -0.0935 -0.2585 0.0257 1123MeOH O2 3368 2.821 2.722 3.264 0.3148 0.0300 0.0703 1123MeOH H3 3369 2.733 2.755 3.297 -0.7739 -1.2479 -1.3664 1124MeOH Me1 3370 4.143 3.397 2.150 0.8573 -0.4232 0.7138 1124MeOH O2 3371 4.048 3.300 2.151 0.1364 0.2541 0.0413 1124MeOH H3 3372 4.065 3.230 2.082 -2.0587 -1.1457 0.8153 1125MeOH Me1 3373 1.781 3.638 2.633 0.2480 0.0428 -0.0732 1125MeOH O2 3374 1.817 3.612 2.761 -0.0620 -0.3117 -0.0568 1125MeOH H3 3375 1.917 3.609 2.758 -0.1041 -1.2261 -1.1163 1126MeOH Me1 3376 3.813 2.271 3.914 0.3638 -0.1737 0.3159 1126MeOH O2 3377 3.776 2.164 3.988 0.4398 -0.5814 -0.2281 1126MeOH H3 3378 3.709 2.190 4.058 1.2348 -0.7706 0.6255 1127MeOH Me1 3379 3.992 1.936 2.554 0.2061 0.2414 -0.5202 1127MeOH O2 3380 4.076 1.951 2.660 0.1698 -0.2986 -0.4105 1127MeOH H3 3381 4.137 2.026 2.634 -0.6419 0.6608 0.3380 1128MeOH Me1 3382 2.256 2.590 2.822 -0.0453 -0.6404 0.2376 1128MeOH O2 3383 2.368 2.658 2.858 -0.0373 -0.4915 -0.0647 1128MeOH H3 3384 2.381 2.730 2.790 -4.2224 -0.0619 -0.6358 1129MeOH Me1 3385 2.709 1.761 3.775 0.4789 -1.0906 0.6368 1129MeOH O2 3386 2.797 1.735 3.675 -0.1630 0.2993 -0.3215 1129MeOH H3 3387 2.799 1.635 3.684 1.2740 0.4267 1.1576 1130MeOH Me1 3388 2.700 3.132 4.150 0.3718 -0.0002 0.4418 1130MeOH O2 3389 2.802 3.216 4.120 0.2149 -0.0870 -0.3496 1130MeOH H3 3390 2.786 3.294 4.181 -0.5644 0.2741 -0.9859 1131MeOH Me1 3391 2.842 3.360 2.846 0.0582 -0.1812 0.0790 1131MeOH O2 3392 2.868 3.282 2.955 -0.0925 0.0698 0.2933 1131MeOH H3 3393 2.923 3.338 3.017 0.6914 0.8581 -1.0778 1132MeOH Me1 3394 3.660 2.933 4.206 0.3321 -0.0303 0.3147 1132MeOH O2 3395 3.756 2.934 4.303 0.6251 0.3213 0.0216 1132MeOH H3 3396 3.712 2.887 4.379 1.5442 -0.1397 0.2817 1133MeOH Me1 3397 2.389 1.577 3.659 0.0090 -0.0988 -0.0240 1133MeOH O2 3398 2.315 1.691 3.662 -0.1270 -0.1790 -0.3568 1133MeOH H3 3399 2.226 1.674 3.704 -0.0577 1.0644 0.3285 1134MeOH Me1 3400 3.937 2.607 3.323 -0.2685 0.7590 -0.1432 1134MeOH O2 3401 4.007 2.629 3.209 -0.4059 -0.3445 -0.4548 1134MeOH H3 3402 3.976 2.558 3.146 0.9481 -0.1118 -1.4572 1135MeOH Me1 3403 4.228 2.872 2.626 0.5268 0.0835 0.2245 1135MeOH O2 3404 4.228 2.762 2.705 -0.3126 0.0586 0.2027 1135MeOH H3 3405 4.295 2.780 2.777 -0.2747 0.1511 0.1441 1136MeOH Me1 3406 3.400 3.560 2.351 -0.2029 0.0038 0.0291 1136MeOH O2 3407 3.416 3.680 2.414 -0.0341 -0.1015 0.1857 1136MeOH H3 3408 3.338 3.689 2.475 -0.6071 -0.9984 -0.3842 1137MeOH Me1 3409 1.992 2.844 2.633 -0.6224 -0.0194 -0.3519 1137MeOH O2 3410 1.974 2.727 2.566 0.1988 -0.1197 -0.4113 1137MeOH H3 3411 2.052 2.713 2.506 -0.9019 -1.0072 -1.7117 1138MeOH Me1 3412 3.196 1.264 3.831 0.2627 -0.7761 -0.3368 1138MeOH O2 3413 3.227 1.396 3.826 0.0533 -0.7068 0.1769 1138MeOH H3 3414 3.232 1.418 3.728 1.7546 1.2711 0.6475 1139MeOH Me1 3415 2.849 2.234 4.192 0.3986 -0.1323 0.1716 1139MeOH O2 3416 2.904 2.265 4.313 -0.2236 0.5850 0.2763 1139MeOH H3 3417 2.973 2.335 4.299 -0.1082 0.7451 1.5265 1140MeOH Me1 3418 1.992 3.594 3.228 -0.2750 -0.3207 0.0261 1140MeOH O2 3419 1.856 3.601 3.224 -0.2693 -0.3096 -0.1632 1140MeOH H3 3420 1.834 3.667 3.152 -0.3319 -0.1452 0.0039 1141MeOH Me1 3421 2.433 2.322 3.839 -0.7174 -0.0518 0.2740 1141MeOH O2 3422 2.349 2.402 3.908 -0.0714 0.9457 -0.0788 1141MeOH H3 3423 2.282 2.428 3.839 -2.2133 -2.4064 0.5486 1142MeOH Me1 3424 3.576 2.054 3.705 0.5301 -0.0729 -0.0059 1142MeOH O2 3425 3.550 2.187 3.715 0.1049 -0.1773 0.3327 1142MeOH H3 3426 3.494 2.203 3.796 0.2741 -0.0711 0.4290 1143MeOH Me1 3427 2.438 2.786 2.234 -0.0231 -0.1976 -0.1031 1143MeOH O2 3428 2.315 2.732 2.214 -0.1512 0.0964 -0.1108 1143MeOH H3 3429 2.242 2.799 2.201 -0.9575 -0.4697 1.2293 1144MeOH Me1 3430 3.652 1.643 3.176 0.6344 0.0249 0.2121 1144MeOH O2 3431 3.747 1.672 3.083 0.2389 -0.2399 -0.2755 1144MeOH H3 3432 3.823 1.613 3.112 0.3510 -0.0044 -0.0960 1145MeOH Me1 3433 3.683 1.470 2.490 0.6115 -0.3609 0.1165 1145MeOH O2 3434 3.649 1.398 2.380 0.2227 -0.3410 0.2224 1145MeOH H3 3435 3.695 1.437 2.301 -1.0887 2.4400 0.6916 1146MeOH Me1 3436 4.192 2.980 3.620 0.3947 0.4735 -0.2135 1146MeOH O2 3437 4.315 2.967 3.676 0.3534 0.0638 -0.2107 1146MeOH H3 3438 4.307 2.932 3.769 -1.2541 0.7874 -0.0443 1147MeOH Me1 3439 1.791 3.302 3.297 0.2093 0.5677 0.3324 1147MeOH O2 3440 1.744 3.360 3.183 -0.4891 -0.1020 0.2728 1147MeOH H3 3441 1.768 3.456 3.196 -0.2687 -0.1045 -0.0902 1148MeOH Me1 3442 3.103 3.202 3.955 -0.7820 0.3673 0.0334 1148MeOH O2 3443 3.030 3.098 4.003 -0.1453 0.1325 0.5001 1148MeOH H3 3444 2.956 3.140 4.056 0.4334 0.7258 0.8585 1149MeOH Me1 3445 2.742 1.366 3.770 1.0385 -0.1399 0.3577 1149MeOH O2 3446 2.726 1.450 3.664 0.5135 -0.0124 0.5343 1149MeOH H3 3447 2.769 1.421 3.578 -0.8463 4.4820 -1.9823 1150MeOH Me1 3448 2.846 2.355 3.109 0.0673 0.2853 0.7478 1150MeOH O2 3449 2.926 2.254 3.151 -0.0414 -0.2217 -0.2315 1150MeOH H3 3450 3.011 2.261 3.098 1.1826 -0.3792 1.6327 1151MeOH Me1 3451 3.453 3.395 3.583 0.1076 -0.5682 0.4528 1151MeOH O2 3452 3.493 3.292 3.503 -0.3865 0.1490 -0.7356 1151MeOH H3 3453 3.571 3.326 3.451 -0.1379 1.9424 0.7076 1152MeOH Me1 3454 1.772 1.778 2.618 -0.3637 0.4734 -0.0217 1152MeOH O2 3455 1.908 1.772 2.605 -0.3641 0.3441 0.0319 1152MeOH H3 3456 1.942 1.841 2.669 3.4250 -0.4244 -0.8966 1153MeOH Me1 3457 1.819 2.691 2.249 0.0202 -0.1451 0.7021 1153MeOH O2 3458 1.879 2.813 2.255 -0.5000 0.1713 -0.2372 1153MeOH H3 3459 1.812 2.886 2.272 0.6788 1.6970 -1.7596 1154MeOH Me1 3460 1.787 1.862 3.833 0.2210 -0.1377 -0.5886 1154MeOH O2 3461 1.901 1.851 3.760 0.4346 0.4008 -0.3363 1154MeOH H3 3462 1.916 1.929 3.699 -0.5660 0.9153 0.0668 1155MeOH Me1 3463 3.928 3.514 4.108 0.3848 0.1708 0.2758 1155MeOH O2 3464 3.806 3.570 4.091 0.3816 -0.0662 -0.5654 1155MeOH H3 3465 3.768 3.596 4.181 -0.0248 -0.7641 -0.5298 1156MeOH Me1 3466 2.462 3.555 2.606 -0.2653 0.1893 0.1484 1156MeOH O2 3467 2.579 3.605 2.558 -0.2161 -0.0990 -0.0329 1156MeOH H3 3468 2.602 3.679 2.621 -2.7976 0.8096 -0.0280 1157MeOH Me1 3469 2.502 1.246 3.304 -0.0954 -0.1615 -0.9324 1157MeOH O2 3470 2.631 1.243 3.261 0.5016 0.6784 0.7058 1157MeOH H3 3471 2.631 1.282 3.169 -0.9236 0.7847 0.7323 1158MeOH Me1 3472 2.628 3.569 3.047 -0.3892 -0.0115 -0.2427 1158MeOH O2 3473 2.552 3.650 2.968 0.0051 0.2938 -0.3097 1158MeOH H3 3474 2.466 3.600 2.959 -0.3159 0.4818 1.3449 1159MeOH Me1 3475 2.114 1.859 4.072 0.1832 -0.1882 -0.2421 1159MeOH O2 3476 2.194 1.778 3.997 0.1002 -0.3274 -0.1826 1159MeOH H3 3477 2.137 1.705 3.959 0.6454 -0.3703 -0.9412 1160MeOH Me1 3478 1.818 2.949 3.993 0.1070 0.4762 0.5956 1160MeOH O2 3479 1.753 2.850 3.927 0.9699 0.3467 -0.0814 1160MeOH H3 3480 1.726 2.778 3.991 0.3692 1.8725 1.4541 1161MeOH Me1 3481 2.675 2.977 3.409 -0.1267 -0.5104 -0.0067 1161MeOH O2 3482 2.619 2.854 3.389 -0.7189 -0.2724 0.1680 1161MeOH H3 3483 2.526 2.854 3.427 -0.8807 1.1428 -0.1707 1162MeOH Me1 3484 1.855 1.882 3.218 0.9144 -0.1740 0.3375 1162MeOH O2 3485 1.853 1.997 3.290 0.1306 -0.3848 0.6628 1162MeOH H3 3486 1.765 2.044 3.289 1.2812 1.9039 -1.4203 1163MeOH Me1 3487 2.223 2.500 2.432 -0.1702 0.3480 -0.5038 1163MeOH O2 3488 2.151 2.612 2.402 -0.6165 0.1036 -0.3527 1163MeOH H3 3489 2.207 2.673 2.346 0.2431 -0.6758 -0.3747 1164MeOH Me1 3490 4.008 1.346 3.523 0.1675 0.2922 0.8053 1164MeOH O2 3491 4.070 1.426 3.432 0.0384 -0.2945 0.2005 1164MeOH H3 3492 4.135 1.482 3.482 1.0950 0.0368 -1.4563 1165MeOH Me1 3493 2.544 1.643 2.557 0.1293 -0.6393 -0.6649 1165MeOH O2 3494 2.542 1.777 2.535 -0.6133 -0.4805 0.3240 1165MeOH H3 3495 2.600 1.818 2.605 2.0824 -0.4889 -1.7365 1166MeOH Me1 3496 3.980 1.979 3.064 0.2351 0.2648 0.5280 1166MeOH O2 3497 3.965 1.973 3.199 -0.3681 -0.4620 0.4371 1166MeOH H3 3498 3.874 1.995 3.234 -0.4132 -0.4863 0.3379 1167MeOH Me1 3499 3.762 3.619 3.458 0.2547 -0.1539 -0.3249 1167MeOH O2 3500 3.659 3.705 3.476 0.1318 -0.2846 -0.4009 1167MeOH H3 3501 3.595 3.679 3.404 1.0980 0.0656 -1.4173 1168MeOH Me1 3502 3.298 2.192 4.013 0.5022 0.1327 -0.0942 1168MeOH O2 3503 3.403 2.219 3.931 0.1607 0.2020 -0.5113 1168MeOH H3 3504 3.432 2.315 3.936 -2.1857 1.0848 -2.2068 1169MeOH Me1 3505 3.317 3.027 3.604 -0.1026 -0.5214 0.1524 1169MeOH O2 3506 3.426 3.045 3.525 -0.4298 0.2688 -0.1342 1169MeOH H3 3507 3.446 3.142 3.515 -0.4047 0.1375 -1.6351 1170MeOH Me1 3508 3.899 2.661 3.946 -0.0449 0.1591 0.0756 1170MeOH O2 3509 3.919 2.696 3.817 0.2834 0.6393 0.2563 1170MeOH H3 3510 4.002 2.647 3.788 -1.2944 -0.9552 -1.9714 1171MeOH Me1 3511 3.069 3.088 3.042 0.1452 -0.0379 -0.3054 1171MeOH O2 3512 3.204 3.074 3.052 0.0801 -0.2409 0.3045 1171MeOH H3 3513 3.236 2.984 3.024 -1.8767 -1.1876 0.9538 1172MeOH Me1 3514 2.272 1.401 2.616 -0.0210 0.0086 0.9083 1172MeOH O2 3515 2.319 1.298 2.539 -0.4115 0.2827 0.2938 1172MeOH H3 3516 2.237 1.245 2.514 0.4761 -1.0531 0.1182 1173MeOH Me1 3517 2.404 3.191 3.173 -0.3349 0.6128 0.1915 1173MeOH O2 3518 2.365 3.236 3.051 -0.2270 -0.7301 -0.3593 1173MeOH H3 3519 2.433 3.222 2.980 0.4551 -1.2878 0.3860 1174MeOH Me1 3520 2.846 2.754 2.918 -0.5693 0.0083 -0.2323 1174MeOH O2 3521 2.907 2.813 3.024 0.1566 -0.0278 -0.6171 1174MeOH H3 3522 2.869 2.772 3.107 -0.8097 2.3943 0.2566 1175MeOH Me1 3523 2.474 3.553 3.713 0.3466 0.2113 -0.5328 1175MeOH O2 3524 2.560 3.468 3.776 -0.0259 0.2177 -0.0108 1175MeOH H3 3525 2.514 3.388 3.815 -2.2871 -0.1048 -3.0114 1176MeOH Me1 3526 2.205 3.516 2.896 0.5710 0.2130 -0.1287 1176MeOH O2 3527 2.317 3.514 2.974 0.2561 -0.3475 0.3136 1176MeOH H3 3528 2.319 3.427 3.023 -2.3472 0.9282 2.9880 1177MeOH Me1 3529 3.783 2.345 3.098 -0.9295 0.1540 -0.1310 1177MeOH O2 3530 3.871 2.430 3.039 0.1409 -0.4886 0.5178 1177MeOH H3 3531 3.868 2.400 2.944 -0.9993 0.0143 0.3845 1178MeOH Me1 3532 3.949 3.092 2.586 -0.2293 -0.6367 0.8652 1178MeOH O2 3533 3.862 3.035 2.498 0.2886 0.1075 -0.1542 1178MeOH H3 3534 3.873 3.080 2.410 1.5704 2.3046 1.0379 1179MeOH Me1 3535 3.971 2.224 3.616 0.6898 0.1571 -0.2664 1179MeOH O2 3536 3.928 2.337 3.555 0.2851 0.2054 0.1024 1179MeOH H3 3537 3.831 2.336 3.532 0.0785 0.4645 0.9520 1180MeOH Me1 3538 3.791 3.561 3.061 0.3272 0.0818 -0.1308 1180MeOH O2 3539 3.774 3.429 3.090 0.3142 0.1653 0.2423 1180MeOH H3 3540 3.764 3.388 3.000 0.0273 1.1523 -0.1874 1181MeOH Me1 3541 2.990 2.232 3.740 1.0035 0.3517 0.2314 1181MeOH O2 3542 2.939 2.136 3.821 0.5143 0.1860 -0.2644 1181MeOH H3 3543 2.988 2.053 3.794 1.6006 0.1538 1.6268 1182MeOH Me1 3544 3.783 3.304 2.318 -0.0423 -0.0005 0.0274 1182MeOH O2 3545 3.876 3.206 2.306 0.0186 0.0029 0.4400 1182MeOH H3 3546 3.944 3.249 2.246 -1.3124 0.3629 -0.8843 1183MeOH Me1 3547 3.212 2.694 3.129 0.1794 0.2356 -0.1146 1183MeOH O2 3548 3.187 2.782 3.029 -0.2415 0.0807 -0.1494 1183MeOH H3 3549 3.096 2.821 3.044 0.7642 1.7024 2.4123 1184MeOH Me1 3550 2.103 1.644 3.426 0.1490 -0.4514 -0.5476 1184MeOH O2 3551 2.077 1.516 3.388 -0.1401 -0.5439 -0.0297 1184MeOH H3 3552 2.027 1.465 3.459 0.4060 -0.3497 0.5024 1185MeOH Me1 3553 2.734 3.186 2.441 -0.2734 -0.7873 0.3285 1185MeOH O2 3554 2.635 3.105 2.395 0.0005 -0.1780 -1.4017 1185MeOH H3 3555 2.659 3.088 2.299 -1.0089 1.7547 -2.0448 1186MeOH Me1 3556 4.229 2.527 3.608 -0.3756 -0.5541 0.0853 1186MeOH O2 3557 4.110 2.507 3.672 -0.0804 0.3250 0.9293 1186MeOH H3 3558 4.064 2.437 3.617 0.7382 1.9866 -2.0904 1187MeOH Me1 3559 2.760 1.906 2.187 0.1893 0.0287 0.1344 1187MeOH O2 3560 2.709 2.027 2.149 -0.4604 -0.1640 0.3689 1187MeOH H3 3561 2.752 2.103 2.197 1.4658 -0.7775 -0.2588 1188MeOH Me1 3562 2.154 3.303 3.474 0.3433 -0.2121 0.0867 1188MeOH O2 3563 2.155 3.432 3.518 -0.3505 0.0799 -0.7218 1188MeOH H3 3564 2.253 3.446 3.504 -0.0596 -0.8948 0.1679 1189MeOH Me1 3565 4.045 1.555 2.581 -0.1572 -0.9329 -0.2846 1189MeOH O2 3566 4.027 1.503 2.705 -0.4508 0.3245 0.2174 1189MeOH H3 3567 4.077 1.555 2.774 -2.2150 0.8087 1.2011 1190MeOH Me1 3568 3.045 2.821 3.734 -0.5097 -0.3949 0.3238 1190MeOH O2 3569 2.927 2.827 3.666 -0.1467 0.5472 -0.2378 1190MeOH H3 3570 2.886 2.737 3.682 0.8232 0.0869 -0.2753 1191MeOH Me1 3571 4.134 3.283 2.879 0.1990 -0.4740 -0.3144 1191MeOH O2 3572 4.049 3.377 2.929 0.7620 -0.4151 0.5394 1191MeOH H3 3573 4.025 3.338 3.019 -1.8860 3.4302 1.7423 1192MeOH Me1 3574 3.648 1.382 3.510 -0.5000 0.0726 -0.4766 1192MeOH O2 3575 3.546 1.390 3.600 -0.2821 -0.2624 -0.1945 1192MeOH H3 3576 3.585 1.343 3.679 -1.4636 3.1432 2.7013 1193MeOH Me1 3577 3.330 1.318 3.008 0.0936 -0.3415 -0.1716 1193MeOH O2 3578 3.466 1.306 3.004 0.2214 0.9818 -0.2331 1193MeOH H3 3579 3.488 1.260 2.918 -0.5223 0.2006 -0.0254 1194MeOH Me1 3580 3.124 1.659 3.102 0.1565 0.4404 0.1998 1194MeOH O2 3581 3.094 1.748 3.201 0.2473 0.3864 0.2759 1194MeOH H3 3582 3.169 1.815 3.199 -0.7596 1.5747 1.0128 1195MeOH Me1 3583 1.919 2.019 2.898 -0.7180 0.3512 0.8173 1195MeOH O2 3584 1.968 1.965 2.784 -0.0346 0.3863 1.0890 1195MeOH H3 3585 2.053 2.014 2.764 -0.0185 -0.1683 -0.3640 1196MeOH Me1 3586 3.896 3.482 2.669 -0.6508 -0.1125 0.4135 1196MeOH O2 3587 3.979 3.557 2.747 0.0543 0.2320 -0.6539 1196MeOH H3 3588 4.023 3.495 2.812 0.4766 0.3926 -0.7856 1197MeOH Me1 3589 2.176 1.314 2.186 0.4079 0.0856 0.1348 1197MeOH O2 3590 2.063 1.238 2.189 0.2276 0.3770 0.8522 1197MeOH H3 3591 2.080 1.186 2.273 1.2864 -2.2399 -0.8370 1198MeOH Me1 3592 2.973 1.552 4.030 0.2062 -0.0502 0.3038 1198MeOH O2 3593 3.095 1.580 3.977 -0.0311 0.1685 -0.1326 1198MeOH H3 3594 3.133 1.495 3.939 -1.3641 0.2920 -1.8294 1199MeOH Me1 3595 2.438 3.129 3.811 -0.9553 -0.2515 -0.5932 1199MeOH O2 3596 2.414 3.258 3.848 0.0314 -0.1769 -0.1750 1199MeOH H3 3597 2.315 3.259 3.861 0.0356 -2.8044 0.5859 1200MeOH Me1 3598 1.929 2.786 2.960 0.0954 -0.3826 0.0079 1200MeOH O2 3599 1.795 2.783 2.934 0.2101 0.1934 -0.6703 1200MeOH H3 3600 1.747 2.779 3.022 -0.0106 1.6506 -0.6993 1201MeOH Me1 3601 2.721 3.326 3.269 -0.2780 0.2645 -0.2113 1201MeOH O2 3602 2.671 3.359 3.391 -0.2099 0.0389 -0.1222 1201MeOH H3 3603 2.743 3.327 3.453 -0.5378 -1.9067 -0.6822 1202MeOH Me1 3604 1.892 1.249 3.938 0.3475 0.0185 0.0638 1202MeOH O2 3605 1.933 1.129 3.890 0.2027 0.1256 -0.3316 1202MeOH H3 3606 1.855 1.092 3.840 -0.9076 -0.4317 1.6934 1203MeOH Me1 3607 3.386 1.700 2.356 0.4113 -0.2999 0.4713 1203MeOH O2 3608 3.422 1.622 2.251 -0.0289 -0.3239 0.3364 1203MeOH H3 3609 3.345 1.562 2.228 0.1766 0.2830 -2.2586 1204MeOH Me1 3610 2.372 2.777 3.593 0.3870 -0.6504 0.6510 1204MeOH O2 3611 2.366 2.884 3.509 -0.6160 -0.7591 0.5759 1204MeOH H3 3612 2.291 2.867 3.446 -0.1985 -1.0207 0.1440 1205MeOH Me1 3613 3.704 2.928 3.673 -0.1731 -0.5408 -0.0886 1205MeOH O2 3614 3.699 2.833 3.770 0.6676 0.4197 0.9146 1205MeOH H3 3615 3.790 2.793 3.779 0.0006 -0.7590 3.1265 1206MeOH Me1 3616 3.197 2.486 3.542 -0.0150 -0.1609 0.3907 1206MeOH O2 3617 3.166 2.607 3.490 -0.0408 -0.3579 -0.0582 1206MeOH H3 3618 3.248 2.650 3.452 -0.5182 0.4969 -0.1564 1207MeOH Me1 3619 3.702 3.377 3.830 -0.3376 -0.1071 -0.4181 1207MeOH O2 3620 3.643 3.405 3.949 -0.3218 0.3069 -0.5067 1207MeOH H3 3621 3.712 3.458 3.998 -1.5244 1.4944 -0.0277 1208MeOH Me1 3622 4.021 1.456 3.098 0.4787 0.5376 0.4474 1208MeOH O2 3623 3.945 1.480 3.208 0.2176 -0.2713 0.4516 1208MeOH H3 3624 4.001 1.450 3.286 0.3386 -1.7347 -0.1627 1209MeOH Me1 3625 2.153 3.022 2.311 -0.3651 -0.0129 -0.1013 1209MeOH O2 3626 2.119 2.890 2.312 -0.0306 -0.1015 -0.3933 1209MeOH H3 3627 2.021 2.878 2.296 -0.8067 2.1115 1.9345 1210MeOH Me1 3628 2.037 3.171 2.994 0.1473 0.0658 -0.2649 1210MeOH O2 3629 1.944 3.260 2.949 0.3873 0.3636 -0.1686 1210MeOH H3 3630 1.911 3.317 3.025 0.2140 -2.1960 1.8286 1211MeOH Me1 3631 4.159 2.934 3.237 -0.2392 0.1676 -0.2639 1211MeOH O2 3632 4.204 2.832 3.160 0.8862 -0.1377 0.7595 1211MeOH H3 3633 4.125 2.770 3.163 -1.3069 2.4805 0.4288 1212MeOH Me1 3634 2.667 1.839 2.850 -0.5489 -0.8823 -0.5030 1212MeOH O2 3635 2.712 1.861 2.724 0.1565 -0.1219 -0.1256 1212MeOH H3 3636 2.798 1.810 2.728 -0.6702 -1.6274 -0.7634 1213MeOH Me1 3637 3.153 1.361 2.407 -0.6569 -0.1038 0.0236 1213MeOH O2 3638 3.282 1.402 2.419 -0.4656 -0.4803 -0.6653 1213MeOH H3 3639 3.328 1.365 2.338 -2.1057 0.4708 -2.1002 1214MeOH Me1 3640 3.647 1.981 3.375 0.2493 0.0534 -0.3608 1214MeOH O2 3641 3.740 2.076 3.349 0.1739 0.2347 0.0273 1214MeOH H3 3642 3.702 2.165 3.372 -1.2867 0.0108 -1.3396 1215MeOH Me1 3643 3.984 3.266 3.634 -0.4291 -0.0189 0.9058 1215MeOH O2 3644 4.027 3.337 3.741 -0.0207 0.7665 0.2332 1215MeOH H3 3645 4.019 3.273 3.817 -2.5217 -0.8609 -1.2665 1216MeOH Me1 3646 2.856 2.530 2.620 0.3966 -0.4990 0.3219 1216MeOH O2 3647 2.878 2.467 2.739 -0.0226 -0.0690 0.6319 1216MeOH H3 3648 2.790 2.472 2.787 0.0136 -3.0077 1.1515 1217MeOH Me1 3649 2.190 2.241 2.675 -0.3297 -0.0310 -0.1445 1217MeOH O2 3650 2.178 2.106 2.686 0.3439 -0.0789 0.0324 1217MeOH H3 3651 2.132 2.069 2.606 0.6102 -0.7356 0.1786 1218MeOH Me1 3652 3.599 3.266 2.827 0.2087 -0.6204 -0.5186 1218MeOH O2 3653 3.724 3.303 2.867 -0.1715 0.1833 -0.0431 1218MeOH H3 3654 3.778 3.219 2.870 0.4335 0.2610 -3.6277 1219MeOH Me1 3655 3.612 2.147 2.812 -0.0078 0.3467 -0.2567 1219MeOH O2 3656 3.742 2.136 2.850 -0.1446 0.0901 0.1499 1219MeOH H3 3657 3.738 2.042 2.883 2.2011 -0.2273 -0.2652 1220MeOH Me1 3658 2.076 1.497 4.178 -0.3768 -0.0871 0.0532 1220MeOH O2 3659 1.996 1.597 4.223 -0.0685 0.3215 -0.3043 1220MeOH H3 3660 1.998 1.601 4.323 -1.1663 2.2241 -0.2986 1221MeOH Me1 3661 3.780 3.005 3.020 0.2828 0.0058 0.1115 1221MeOH O2 3662 3.865 3.051 2.924 0.0477 0.1319 -0.0380 1221MeOH H3 3663 3.920 2.975 2.890 -1.9441 -1.9361 1.0200 1222MeOH Me1 3664 2.112 2.618 3.763 0.0923 -0.3651 0.1828 1222MeOH O2 3665 2.129 2.485 3.785 -0.0372 -0.3576 0.3315 1222MeOH H3 3666 2.124 2.443 3.694 2.5812 0.2334 -0.1963 1223MeOH Me1 3667 3.101 3.368 2.184 -0.2237 -0.2473 -0.2095 1223MeOH O2 3668 3.133 3.356 2.315 -0.1828 -0.7025 -0.2566 1223MeOH H3 3669 3.207 3.289 2.323 0.1164 -0.6933 -2.3905 1224MeOH Me1 3670 3.371 1.312 4.138 0.1496 0.1241 0.2373 1224MeOH O2 3671 3.415 1.388 4.034 0.2767 -0.0441 0.1682 1224MeOH H3 3672 3.345 1.382 3.963 -0.6511 4.5050 0.3945 1225MeOH Me1 3673 2.878 3.300 3.675 -0.9802 -0.0464 -0.3604 1225MeOH O2 3674 2.877 3.276 3.541 0.2054 -0.2491 -0.3435 1225MeOH H3 3675 2.903 3.181 3.525 1.8920 0.2505 -0.7539 1226MeOH Me1 3676 2.558 2.758 2.634 -0.0454 -0.7551 0.0523 1226MeOH O2 3677 2.440 2.823 2.655 0.3625 0.1698 -0.5084 1226MeOH H3 3678 2.414 2.897 2.592 1.2653 0.0590 -1.0427 1227MeOH Me1 3679 3.262 2.318 3.126 -0.1026 0.6342 -0.2809 1227MeOH O2 3680 3.167 2.264 3.046 0.0475 0.1489 -0.1372 1227MeOH H3 3681 3.165 2.320 2.963 0.3909 0.6953 0.2197 1228MeOH Me1 3682 1.721 2.510 4.093 -0.1472 -0.1108 -0.0701 1228MeOH O2 3683 1.692 2.641 4.117 -0.3865 -0.0700 -0.5777 1228MeOH H3 3684 1.698 2.640 4.216 -0.0441 0.9894 -0.5758 1229MeOH Me1 3685 3.138 1.799 3.652 -0.4954 -0.3352 -0.1005 1229MeOH O2 3686 3.035 1.866 3.710 0.1011 0.4756 0.0431 1229MeOH H3 3687 2.955 1.807 3.698 1.0260 -0.5928 -1.2054 1230MeOH Me1 3688 3.127 3.597 3.853 -0.3283 0.6659 -0.5195 1230MeOH O2 3689 3.041 3.601 3.959 -0.3075 -0.3787 -0.4507 1230MeOH H3 3690 2.948 3.597 3.923 0.0661 0.2537 -1.5334 1231MeOH Me1 3691 2.459 2.706 3.156 0.1798 -0.1533 0.1797 1231MeOH O2 3692 2.525 2.647 3.053 0.1873 0.2381 -0.0424 1231MeOH H3 3693 2.460 2.637 2.977 1.5944 1.0134 -1.3936 1232MeOH Me1 3694 2.957 1.802 2.553 0.3083 0.0422 0.3332 1232MeOH O2 3695 2.962 1.766 2.684 -0.3185 -0.4251 0.2338 1232MeOH H3 3696 2.991 1.670 2.688 -0.7407 -0.6371 -1.3031 1233MeOH Me1 3697 2.033 2.447 3.138 -0.1476 0.5630 0.0946 1233MeOH O2 3698 2.116 2.411 3.037 -0.3937 -0.1427 0.1407 1233MeOH H3 3699 2.137 2.313 3.037 -1.0748 -0.2972 0.8946 1234MeOH Me1 3700 3.391 2.718 3.760 0.1017 0.5793 -0.2220 1234MeOH O2 3701 3.514 2.672 3.795 -0.3042 -0.1901 0.2250 1234MeOH H3 3702 3.588 2.736 3.774 -0.9733 -0.3884 -3.3431 1235MeOH Me1 3703 1.989 1.530 3.789 0.5695 -0.1617 -0.6069 1235MeOH O2 3704 2.072 1.637 3.805 0.4578 -0.1460 -0.1083 1235MeOH H3 3705 2.007 1.711 3.789 -1.1177 -1.3563 0.4397 1236MeOH Me1 3706 2.999 1.425 2.803 -0.1322 0.2111 -0.3743 1236MeOH O2 3707 3.051 1.534 2.741 0.2205 0.0173 -0.4255 1236MeOH H3 3708 3.147 1.515 2.722 -0.2887 -2.7768 -0.6647 1237MeOH Me1 3709 2.588 3.034 2.910 0.6716 -0.1837 0.2272 1237MeOH O2 3710 2.586 3.170 2.909 0.3489 -0.1873 -0.0074 1237MeOH H3 3711 2.683 3.196 2.909 0.5526 -0.8124 1.9477 1238MeOH Me1 3712 4.191 3.333 2.494 -0.3337 -0.2436 -1.0106 1238MeOH O2 3713 4.294 3.244 2.498 0.5903 0.8430 0.0528 1238MeOH H3 3714 4.377 3.297 2.478 0.7300 0.0398 -1.6488 1239MeOH Me1 3715 2.349 3.163 2.606 -0.1099 0.5132 -0.1554 1239MeOH O2 3716 2.404 3.065 2.530 -0.5462 0.0331 0.1470 1239MeOH H3 3717 2.487 3.097 2.486 -1.1916 1.7470 0.1109 1240MeOH Me1 3718 2.013 1.982 2.362 0.2863 0.1165 -0.1528 1240MeOH O2 3719 2.084 2.064 2.444 0.1347 0.5179 -0.4203 1240MeOH H3 3720 2.180 2.042 2.425 0.1601 -1.5790 1.6483 1241MeOH Me1 3721 3.957 1.899 3.930 -0.3714 0.1358 -0.2507 1241MeOH O2 3722 4.056 1.942 3.846 0.0158 0.0448 0.1539 1241MeOH H3 3723 4.027 1.904 3.758 0.4014 -0.6188 0.3140 1242MeOH Me1 3724 3.671 1.809 2.808 -0.3078 0.0829 -0.1752 1242MeOH O2 3725 3.723 1.865 2.920 -0.2605 -0.0646 -0.1236 1242MeOH H3 3726 3.734 1.792 2.988 -1.3196 0.1729 0.3270 1243MeOH Me1 3727 3.128 1.471 3.456 -0.2548 0.2422 -0.3214 1243MeOH O2 3728 3.210 1.425 3.553 -0.2279 0.8333 -0.0562 1243MeOH H3 3729 3.299 1.470 3.545 -0.2997 1.1443 0.8097 1244MeOH Me1 3730 3.178 2.834 2.700 0.4469 0.2837 -0.2718 1244MeOH O2 3731 3.293 2.827 2.772 0.2427 0.0039 0.0284 1244MeOH H3 3732 3.270 2.820 2.869 0.5817 0.8088 0.1753 1245MeOH Me1 3733 2.284 1.752 2.853 0.6446 -0.0080 -0.0774 1245MeOH O2 3734 2.266 1.853 2.942 -0.5631 0.1447 -0.4763 1245MeOH H3 3735 2.334 1.842 3.015 -0.9562 -0.4745 -0.1921 1246MeOH Me1 3736 3.979 2.338 2.296 0.0005 0.2872 -0.2297 1246MeOH O2 3737 3.925 2.243 2.214 0.0079 0.2099 -0.1449 1246MeOH H3 3738 4.011 2.202 2.184 -0.9592 -3.5151 1.5792 1247MeOH Me1 3739 3.057 2.538 3.944 0.0849 0.3186 -0.2479 1247MeOH O2 3740 3.070 2.598 4.065 -0.1785 -0.6502 0.2686 1247MeOH H3 3741 3.132 2.674 4.047 0.7599 -1.6255 -0.7602 1248MeOH Me1 3742 2.353 2.833 4.106 0.2187 -0.3988 -0.0623 1248MeOH O2 3743 2.325 2.756 4.215 0.6683 -0.0241 0.3172 1248MeOH H3 3744 2.289 2.670 4.178 0.0441 0.3233 0.0976 1249MeOH Me1 3745 3.695 1.433 2.859 0.4214 -0.1218 0.2217 1249MeOH O2 3746 3.787 1.400 2.765 -0.0882 0.1693 -0.3861 1249MeOH H3 3747 3.878 1.438 2.783 -0.0772 -0.0462 0.0250 1250MeOH Me1 3748 2.378 1.654 3.198 -0.0774 0.7071 -0.0891 1250MeOH O2 3749 2.416 1.769 3.137 -0.0890 0.4133 -0.6536 1250MeOH H3 3750 2.505 1.799 3.172 -1.0404 3.1363 -0.3593 1251MeOH Me1 3751 2.809 1.601 3.314 0.0357 -0.3506 0.1569 1251MeOH O2 3752 2.834 1.722 3.256 0.1186 -0.3604 0.1729 1251MeOH H3 3753 2.930 1.734 3.232 -0.7577 2.7581 -2.4166 1252MeOH Me1 3754 2.583 1.481 3.002 -0.5521 0.2004 -0.5044 1252MeOH O2 3755 2.611 1.351 3.026 0.1243 0.4230 -0.0487 1252MeOH H3 3756 2.587 1.310 2.937 1.6058 2.6238 -1.5422 1253MeOH Me1 3757 1.795 1.520 2.417 0.2552 -1.1043 -0.3063 1253MeOH O2 3758 1.920 1.573 2.430 -0.3320 0.0874 0.6392 1253MeOH H3 3759 1.919 1.630 2.513 -0.3629 0.3807 0.4390 1254MeOH Me1 3760 4.163 3.010 2.297 0.1095 -0.0369 -0.2665 1254MeOH O2 3761 4.286 3.021 2.354 0.0433 0.2168 -0.1724 1254MeOH H3 3762 4.278 3.099 2.415 1.2171 0.8321 -0.7719 1255MeOH Me1 3763 3.936 1.817 3.518 -0.1420 0.1156 -0.1070 1255MeOH O2 3764 4.045 1.798 3.596 -0.4425 -0.4757 0.1708 1255MeOH H3 3765 4.105 1.720 3.577 0.2658 -0.2720 1.4009 1256MeOH Me1 3766 2.553 2.371 2.874 0.4180 0.3305 0.0969 1256MeOH O2 3767 2.638 2.477 2.884 0.0537 0.6905 -0.5214 1256MeOH H3 3768 2.600 2.548 2.943 1.1089 -0.0355 1.1112 1257MeOH Me1 3769 4.154 2.248 3.312 -0.1455 0.0334 1.0517 1257MeOH O2 3770 4.186 2.118 3.285 -0.2307 0.2087 0.0669 1257MeOH H3 3771 4.100 2.070 3.266 -0.4577 0.4650 0.4323 1258MeOH Me1 3772 3.084 2.121 2.412 0.1427 0.0121 0.0474 1258MeOH O2 3773 3.106 2.215 2.508 0.2331 0.3085 -0.2659 1258MeOH H3 3774 3.055 2.181 2.587 -0.7940 2.3377 0.0104 1259MeOH Me1 3775 3.205 2.457 2.733 -0.4475 -0.2136 0.2864 1259MeOH O2 3776 3.123 2.390 2.819 -0.9449 0.2358 0.1737 1259MeOH H3 3777 3.029 2.408 2.790 -0.0710 2.9265 -1.3631 1260MeOH Me1 3778 3.341 2.065 3.490 -0.8238 -0.3216 -0.4383 1260MeOH O2 3779 3.312 2.130 3.375 0.3832 0.5908 -0.2457 1260MeOH H3 3780 3.219 2.168 3.376 0.3421 0.4826 0.2330 1261MeOH Me1 3781 3.344 3.168 2.465 0.2847 -0.4095 0.1872 1261MeOH O2 3782 3.286 3.159 2.342 0.0978 0.5124 0.2030 1261MeOH H3 3783 3.257 3.064 2.339 0.2052 0.5025 -1.1054 1262MeOH Me1 3784 3.987 1.296 2.277 -0.1252 0.2741 0.0093 1262MeOH O2 3785 3.914 1.248 2.173 0.2471 0.0804 -0.1652 1262MeOH H3 3786 3.930 1.314 2.100 0.8399 -0.2109 -0.3022 1263MeOH Me1 3787 2.805 2.764 2.106 -0.8891 0.4631 -0.4747 1263MeOH O2 3788 2.786 2.714 1.981 0.0181 -0.2323 -0.3420 1263MeOH H3 3789 2.691 2.683 1.979 0.0331 -0.2401 -1.4838 1264MeOH Me1 3790 3.456 2.674 2.333 -0.2808 -0.0478 -0.0982 1264MeOH O2 3791 3.329 2.688 2.378 -0.1183 0.0756 0.3285 1264MeOH H3 3792 3.301 2.592 2.385 0.6567 -0.2188 -0.4809 1265MeOH Me1 3793 2.614 2.180 2.571 0.4465 0.1177 -0.1440 1265MeOH O2 3794 2.748 2.185 2.546 0.2980 0.4615 -0.8857 1265MeOH H3 3795 2.790 2.140 2.624 -2.6563 -1.7394 -0.3706 1266MeOH Me1 3796 2.152 2.043 3.350 -0.5586 0.2153 0.3020 1266MeOH O2 3797 2.166 2.126 3.457 0.1022 0.4281 0.0559 1266MeOH H3 3798 2.197 2.068 3.532 -0.8280 2.2071 1.9324 1267MeOH Me1 3799 2.040 3.379 2.519 0.5313 -0.3827 0.0717 1267MeOH O2 3800 1.939 3.363 2.429 0.5189 -0.2181 0.0558 1267MeOH H3 3801 1.975 3.406 2.346 0.3338 0.2829 0.2315 1268MeOH Me1 3802 2.130 2.463 4.158 -0.1563 0.1416 0.0843 1268MeOH O2 3803 2.260 2.501 4.174 -0.1264 0.0125 0.1466 1268MeOH H3 3804 2.306 2.459 4.096 -1.2040 -0.7929 -0.0907 1269MeOH Me1 3805 1.894 2.474 2.779 -0.6886 0.2374 -0.0479 1269MeOH O2 3806 1.938 2.477 2.650 -0.6087 0.5163 -0.0140 1269MeOH H3 3807 1.939 2.571 2.616 1.3958 0.1723 -1.0767 1270MeOH Me1 3808 4.189 1.741 2.936 -0.1192 0.3077 0.2113 1270MeOH O2 3809 4.093 1.712 2.844 0.3892 -0.1561 -0.1787 1270MeOH H3 3810 4.045 1.795 2.816 -3.2168 -1.9355 0.1766 1271MeOH Me1 3811 3.855 1.225 4.084 -0.1837 0.7846 -0.0162 1271MeOH O2 3812 3.816 1.189 3.959 0.2385 -0.4042 0.1866 1271MeOH H3 3813 3.717 1.178 3.951 0.2701 -0.9717 0.4795 1272MeOH Me1 3814 2.821 2.805 4.128 0.2992 0.0009 0.0803 1272MeOH O2 3815 2.816 2.804 4.264 -0.3756 -0.6216 0.0590 1272MeOH H3 3816 2.720 2.818 4.288 -0.9087 1.0981 -2.6923 1273MeOH Me1 3817 2.242 2.046 3.756 -0.1607 -0.1363 0.0206 1273MeOH O2 3818 2.255 1.963 3.650 0.1326 -0.0332 -0.0245 1273MeOH H3 3819 2.314 1.886 3.674 2.8225 1.8491 -0.0359 1274MeOH Me1 3820 3.521 2.735 3.388 0.0450 -0.0340 0.2503 1274MeOH O2 3821 3.399 2.768 3.441 0.0916 0.1808 0.2251 1274MeOH H3 3822 3.416 2.860 3.475 0.7422 0.1050 0.1381 1275MeOH Me1 3823 3.640 1.878 4.178 0.0439 0.1829 0.3080 1275MeOH O2 3824 3.518 1.886 4.239 -0.0858 0.0773 0.0597 1275MeOH H3 3825 3.448 1.931 4.184 -0.2204 3.4117 2.7029 1276MeOH Me1 3826 2.664 2.663 3.786 -0.2944 -0.8191 0.3745 1276MeOH O2 3827 2.779 2.632 3.720 -0.1420 0.8878 -0.1899 1276MeOH H3 3828 2.764 2.553 3.661 -0.3264 1.5214 -1.0070 1277MeOH Me1 3829 2.588 2.447 3.490 0.2249 0.6216 0.3633 1277MeOH O2 3830 2.694 2.409 3.567 0.2863 0.3237 0.1368 1277MeOH H3 3831 2.715 2.312 3.558 -0.6647 0.1742 -0.6623 1278MeOH Me1 3832 2.678 3.425 2.178 -0.1538 -0.0605 0.0578 1278MeOH O2 3833 2.774 3.472 2.093 0.1489 0.0969 0.4798 1278MeOH H3 3834 2.816 3.551 2.139 -1.8065 1.0004 0.8282 1279MeOH Me1 3835 3.274 2.846 4.128 0.2576 0.2153 -0.0792 1279MeOH O2 3836 3.187 2.848 4.023 0.6523 -0.0111 -0.4173 1279MeOH H3 3837 3.139 2.936 4.013 -0.5493 -0.5322 0.4678 1280MeOH Me1 3838 4.165 1.452 3.913 -0.5452 0.3622 -0.2148 1280MeOH O2 3839 4.261 1.548 3.915 -0.0102 -0.1667 -0.1202 1280MeOH H3 3840 4.275 1.580 4.009 1.1435 -3.5805 1.0323 1281MeOH Me1 3841 3.191 3.319 2.799 -0.1721 0.5716 -0.0970 1281MeOH O2 3842 3.304 3.387 2.834 0.1970 -0.0308 -0.0821 1281MeOH H3 3843 3.323 3.369 2.930 1.3396 3.7489 0.5607 1282MeOH Me1 3844 3.504 1.721 3.559 0.8288 -0.6304 -0.1471 1282MeOH O2 3845 3.416 1.630 3.609 0.2093 -0.0779 -0.2096 1282MeOH H3 3846 3.465 1.548 3.640 -0.5956 -0.9078 -1.0825 1283MeOH Me1 3847 3.763 1.602 3.796 0.0617 -0.7828 -0.7324 1283MeOH O2 3848 3.635 1.576 3.833 0.1921 -0.4748 -0.0460 1283MeOH H3 3849 3.644 1.539 3.925 1.3380 -2.1075 -0.7708 1284MeOH Me1 3850 1.737 1.647 3.511 -0.4633 -0.0431 0.0108 1284MeOH O2 3851 1.668 1.568 3.597 -0.3568 0.0661 0.1955 1284MeOH H3 3852 1.685 1.594 3.692 0.5737 -0.4120 0.1765 1285MeOH Me1 3853 4.241 2.478 2.542 -0.4712 0.1396 -0.0655 1285MeOH O2 3854 4.148 2.417 2.620 -0.1403 -0.1360 0.1165 1285MeOH H3 3855 4.164 2.454 2.711 1.8787 1.1105 -0.6897 1286MeOH Me1 3856 4.168 2.242 3.907 0.3108 -0.1001 -0.1125 1286MeOH O2 3857 4.196 2.124 3.970 -0.3229 -0.1509 0.0786 1286MeOH H3 3858 4.170 2.042 3.920 1.4813 -0.1268 -0.9719 1287MeOH Me1 3859 1.800 3.387 3.640 0.2419 0.2166 -0.0583 1287MeOH O2 3860 1.922 3.412 3.696 0.1418 0.4573 0.0523 1287MeOH H3 3861 1.985 3.450 3.628 1.2037 2.4750 2.0648 1288MeOH Me1 3862 3.088 2.867 2.228 0.1996 -0.1625 0.5415 1288MeOH O2 3863 3.150 2.885 2.347 -0.1058 -0.2883 0.7220 1288MeOH H3 3864 3.224 2.820 2.363 0.1996 0.3219 1.8874 1289MeOH Me1 3865 3.460 1.286 2.129 -0.0212 0.6700 0.2604 1289MeOH O2 3866 3.448 1.275 2.263 0.4898 -0.0492 0.2528 1289MeOH H3 3867 3.539 1.258 2.302 -0.7205 -1.8165 2.6300 1290MeOH Me1 3868 2.539 1.834 4.084 -0.5687 -0.3021 0.0238 1290MeOH O2 3869 2.436 1.913 4.044 -0.4501 -0.4121 -0.4965 1290MeOH H3 3870 2.368 1.853 4.002 -0.0953 0.0392 -1.7601 1291MeOH Me1 3871 2.130 2.823 3.236 0.5445 0.2330 -0.2793 1291MeOH O2 3872 2.145 2.835 3.371 0.2117 0.2922 -0.2475 1291MeOH H3 3873 2.056 2.873 3.397 -0.0910 -0.5558 -0.0362 1292MeOH Me1 3874 3.406 3.350 3.184 -0.2586 0.8003 -0.0341 1292MeOH O2 3875 3.290 3.331 3.116 -0.3061 -0.4270 0.3695 1292MeOH H3 3876 3.278 3.231 3.110 -0.9464 -0.3004 -0.8805 1293MeOH Me1 3877 4.055 3.416 3.298 -0.2750 -0.2653 0.4432 1293MeOH O2 3878 4.060 3.317 3.205 -0.2576 0.0912 0.0615 1293MeOH H3 3879 4.154 3.318 3.171 -0.5289 -0.2766 -0.7465 1294MeOH Me1 3880 3.938 2.737 2.857 0.2834 -0.0961 0.3704 1294MeOH O2 3881 4.007 2.849 2.824 -0.2135 -0.1318 -0.8022 1294MeOH H3 3882 4.098 2.815 2.799 -0.5369 -0.5540 -1.4398 1295MeOH Me1 3883 1.880 1.438 2.757 -0.0889 0.2045 -0.2415 1295MeOH O2 3884 1.795 1.332 2.751 -0.0643 0.1932 -0.3957 1295MeOH H3 3885 1.769 1.311 2.846 1.5975 1.5287 0.4147 1296MeOH Me1 3886 3.468 3.115 3.970 0.1900 -0.4675 0.0613 1296MeOH O2 3887 3.465 3.243 4.017 -0.3240 -0.3203 -0.3655 1296MeOH H3 3888 3.546 3.296 3.996 1.0874 -1.7207 1.2272 1297MeOH Me1 3889 5.587 3.070 0.142 -0.4343 0.3070 0.0561 1297MeOH O2 3890 5.472 3.019 0.194 0.1587 -0.2797 0.8177 1297MeOH H3 3891 5.453 2.938 0.139 -0.2610 1.1944 -1.3311 1298MeOH Me1 3892 3.677 2.753 0.970 0.1745 0.2305 -0.1266 1298MeOH O2 3893 3.770 2.678 1.033 -0.3064 -0.3479 -0.1046 1298MeOH H3 3894 3.759 2.699 1.130 0.0098 0.9142 -0.3299 1299MeOH Me1 3895 5.303 3.602 1.355 0.2439 0.6345 0.1962 1299MeOH O2 3896 5.393 3.511 1.400 0.1000 0.3634 -0.0699 1299MeOH H3 3897 5.358 3.453 1.474 3.0227 -2.2558 -0.5570 1300MeOH Me1 3898 4.483 2.689 0.166 -0.1386 -0.1902 -0.5097 1300MeOH O2 3899 4.349 2.672 0.146 -0.0657 -0.7819 -0.5148 1300MeOH H3 3900 4.322 2.611 0.220 0.6785 1.9017 2.1929 1301MeOH Me1 3901 4.376 3.256 1.449 -0.2802 0.2074 -0.0885 1301MeOH O2 3902 4.442 3.360 1.508 0.0374 0.0567 -0.1781 1301MeOH H3 3903 4.473 3.320 1.595 -0.1033 -0.1440 -0.2174 1302MeOH Me1 3904 4.673 4.733 0.432 -0.2158 -0.1782 0.3658 1302MeOH O2 3905 4.745 4.771 0.323 -0.2274 -0.2382 0.3372 1302MeOH H3 3906 4.794 4.691 0.289 -3.8314 -2.8941 0.7751 1303MeOH Me1 3907 5.131 3.013 1.818 -0.6444 -0.1500 -0.4379 1303MeOH O2 3908 5.044 3.039 1.920 0.0762 -0.1670 0.1876 1303MeOH H3 3909 4.957 2.999 1.892 0.8100 -1.4686 -0.3324 1304MeOH Me1 3910 4.089 4.748 1.163 0.4048 -0.2506 -0.2489 1304MeOH O2 3911 4.111 4.697 1.287 -0.0225 -0.3335 -0.2041 1304MeOH H3 3912 4.208 4.673 1.291 -0.5271 -2.3405 1.8369 1305MeOH Me1 3913 3.652 3.558 0.223 0.2724 -0.0852 0.3895 1305MeOH O2 3914 3.733 3.634 0.145 0.0861 -0.3684 -0.0873 1305MeOH H3 3915 3.769 3.702 0.209 0.7791 -0.1173 -0.7234 1306MeOH Me1 3916 5.159 3.729 2.016 0.8260 -0.4674 -0.0472 1306MeOH O2 3917 5.169 3.690 1.886 0.2015 -0.0166 -0.2349 1306MeOH H3 3918 5.198 3.771 1.834 0.5776 0.1716 0.2620 1307MeOH Me1 3919 5.654 3.936 0.292 -0.3008 0.0203 -0.0451 1307MeOH O2 3920 5.547 4.019 0.285 0.2101 0.6583 -0.3738 1307MeOH H3 3921 5.558 4.097 0.347 -1.0826 0.3645 0.2515 1308MeOH Me1 3922 5.900 3.510 0.796 -0.0630 0.1732 -0.0367 1308MeOH O2 3923 5.859 3.640 0.800 -0.0987 0.1335 0.9436 1308MeOH H3 3924 5.765 3.660 0.828 0.1073 1.9929 0.4427 1309MeOH Me1 3925 4.749 4.176 1.274 -0.3811 -0.7968 0.1173 1309MeOH O2 3926 4.686 4.217 1.387 -0.1919 -0.2232 0.0197 1309MeOH H3 3927 4.666 4.143 1.451 0.3556 -1.2882 -0.9966 1310MeOH Me1 3928 4.736 4.718 1.135 0.2899 -0.3876 -0.1107 1310MeOH O2 3929 4.741 4.649 1.018 0.1432 -0.0184 -0.3370 1310MeOH H3 3930 4.840 4.641 1.011 0.3079 0.9012 0.7473 1311MeOH Me1 3931 5.932 3.278 0.122 -0.2790 -0.6246 0.5585 1311MeOH O2 3932 5.880 3.354 0.022 0.5107 -0.5873 0.1620 1311MeOH H3 3933 5.941 3.347 -0.056 -0.4137 -0.4116 -0.5932 1312MeOH Me1 3934 5.974 2.940 2.098 -0.2677 0.0814 0.2597 1312MeOH O2 3935 6.028 2.822 2.057 0.2522 0.3402 0.1875 1312MeOH H3 3936 6.123 2.813 2.086 -0.1601 -0.0463 1.5215 1313MeOH Me1 3937 3.856 2.444 0.797 0.4670 -0.2298 0.3455 1313MeOH O2 3938 3.875 2.576 0.824 -0.4123 -0.0882 0.3026 1313MeOH H3 3939 3.837 2.594 0.915 -0.7483 -0.3682 0.2212 1314MeOH Me1 3940 3.625 2.441 1.360 0.1306 -0.0334 -0.1631 1314MeOH O2 3941 3.699 2.514 1.447 0.3631 -0.3064 -0.1330 1314MeOH H3 3942 3.667 2.485 1.537 -2.9265 -0.4789 -1.2384 1315MeOH Me1 3943 5.259 4.845 0.626 -0.0847 0.3611 -0.5606 1315MeOH O2 3944 5.170 4.842 0.729 0.7866 -0.3806 0.1827 1315MeOH H3 3945 5.117 4.757 0.734 -2.8609 1.7832 2.3860 1316MeOH Me1 3946 4.938 3.629 0.170 0.1635 0.2237 0.1422 1316MeOH O2 3947 4.946 3.666 0.301 0.0526 -0.0195 0.2176 1316MeOH H3 3948 4.909 3.587 0.350 1.8625 -1.6304 -0.8487 1317MeOH Me1 3949 4.641 3.361 0.714 -0.2362 -0.0731 0.2126 1317MeOH O2 3950 4.645 3.303 0.590 0.2615 0.0687 0.1630 1317MeOH H3 3951 4.633 3.206 0.606 0.5943 0.1340 0.8673 1318MeOH Me1 3952 5.725 4.206 1.816 -0.6613 0.1300 0.0733 1318MeOH O2 3953 5.742 4.340 1.822 0.0380 0.0662 -0.3370 1318MeOH H3 3954 5.799 4.361 1.901 -0.7921 0.0116 0.2952 1319MeOH Me1 3955 5.087 3.170 0.986 0.1164 0.2089 0.3102 1319MeOH O2 3956 5.011 3.144 1.095 -0.5243 0.2603 -0.1133 1319MeOH H3 3957 5.007 3.228 1.149 0.7455 0.3851 -0.1800 1320MeOH Me1 3958 5.343 4.039 0.580 -0.5065 -0.6549 -0.3059 1320MeOH O2 3959 5.260 4.044 0.688 0.3340 0.6156 0.3018 1320MeOH H3 3960 5.164 4.034 0.663 0.8576 -0.9019 -1.2848 1321MeOH Me1 3961 3.840 4.455 1.886 -0.2707 0.0711 -0.8166 1321MeOH O2 3962 3.878 4.533 1.781 -0.3615 0.1686 -0.7772 1321MeOH H3 3963 3.800 4.576 1.735 -0.0948 2.2080 0.5440 1322MeOH Me1 3964 4.408 3.247 1.081 0.1823 -0.0525 0.3827 1322MeOH O2 3965 4.363 3.119 1.092 -0.1664 0.0564 0.2230 1322MeOH H3 3966 4.440 3.061 1.119 1.5290 0.7394 -2.6928 1323MeOH Me1 3967 5.341 3.588 0.129 0.2734 -0.0990 -0.1216 1323MeOH O2 3968 5.375 3.467 0.079 0.3354 -0.5771 1.0355 1323MeOH H3 3969 5.475 3.463 0.077 0.3777 0.4392 0.2882 1324MeOH Me1 3970 5.291 3.252 0.395 -0.1751 0.0781 -0.5422 1324MeOH O2 3971 5.327 3.121 0.400 0.0094 0.1544 0.3672 1324MeOH H3 3972 5.399 3.104 0.332 0.6566 3.4644 0.0595 1325MeOH Me1 3973 4.144 3.338 0.183 -0.7596 0.0796 0.2607 1325MeOH O2 3974 4.044 3.260 0.231 -0.5386 -0.1737 0.3126 1325MeOH H3 3975 4.054 3.169 0.192 0.8055 0.3718 -0.6772 1326MeOH Me1 3976 3.948 3.668 1.365 0.3468 -0.0071 0.0045 1326MeOH O2 3977 3.855 3.601 1.439 0.4120 -0.0863 0.0148 1326MeOH H3 3978 3.834 3.511 1.403 -0.4936 -0.4063 1.2706 1327MeOH Me1 3979 4.697 3.319 1.329 -0.1086 0.0025 0.0467 1327MeOH O2 3980 4.776 3.418 1.280 -0.3792 0.3894 0.3773 1327MeOH H3 3981 4.728 3.446 1.196 0.3687 -0.2485 -0.2843 1328MeOH Me1 3982 3.787 4.192 1.524 -0.2880 0.2125 0.0063 1328MeOH O2 3983 3.685 4.139 1.452 0.1937 -0.2782 -0.3153 1328MeOH H3 3984 3.605 4.147 1.510 -0.4299 0.0124 -1.1929 1329MeOH Me1 3985 4.136 2.919 0.080 0.2657 0.3824 0.5963 1329MeOH O2 3986 4.036 3.006 0.113 -0.1389 0.1027 0.1074 1329MeOH H3 3987 3.943 2.971 0.110 0.2562 -1.4113 2.5497 1330MeOH Me1 3988 5.979 4.533 1.884 0.0978 0.2689 -0.1914 1330MeOH O2 3989 5.942 4.433 1.969 0.6982 -0.0322 -0.2748 1330MeOH H3 3990 6.019 4.423 2.032 0.2191 2.7642 0.9376 1331MeOH Me1 3991 3.533 3.366 1.522 -0.1501 0.0725 0.5916 1331MeOH O2 3992 3.592 3.262 1.458 -0.3657 0.2310 0.1290 1331MeOH H3 3993 3.599 3.274 1.359 -0.7475 -0.7077 -0.0223 1332MeOH Me1 3994 5.260 3.748 0.814 -0.1683 -0.0227 0.1108 1332MeOH O2 3995 5.288 3.862 0.884 0.3211 -0.1201 0.0781 1332MeOH H3 3996 5.300 3.941 0.824 2.5870 -1.7485 -1.8021 1333MeOH Me1 3997 5.538 3.611 0.557 -0.6309 -0.3558 -0.3784 1333MeOH O2 3998 5.582 3.592 0.684 0.7976 0.1576 -0.7771 1333MeOH H3 3999 5.579 3.492 0.697 2.8255 0.3089 1.7625 1334MeOH Me1 4000 4.037 3.381 0.930 -0.0775 0.8783 0.0345 1334MeOH O2 4001 3.905 3.358 0.911 0.0186 -0.0341 0.4286 1334MeOH H3 4002 3.893 3.270 0.864 0.7621 -0.9277 1.8690 1335MeOH Me1 4003 5.465 4.406 1.253 0.1367 -0.0351 -0.0915 1335MeOH O2 4004 5.415 4.530 1.230 -0.1822 -0.1613 -0.0812 1335MeOH H3 4005 5.461 4.578 1.155 2.8746 -1.0792 1.0977 1336MeOH Me1 4006 4.515 3.580 0.151 -0.3868 0.3312 0.9565 1336MeOH O2 4007 4.520 3.448 0.182 -0.4221 0.1651 0.2748 1336MeOH H3 4008 4.498 3.437 0.279 1.2251 1.6488 0.8766 1337MeOH Me1 4009 5.141 2.800 0.594 -0.3818 0.0524 0.1985 1337MeOH O2 4010 5.030 2.740 0.544 -0.0070 -0.0382 -0.5481 1337MeOH H3 4011 5.041 2.692 0.457 -0.5152 0.2207 -0.7596 1338MeOH Me1 4012 3.477 3.347 0.451 -0.4100 -0.0556 -0.1992 1338MeOH O2 4013 3.347 3.379 0.475 -0.4179 -0.2653 0.0485 1338MeOH H3 4014 3.331 3.478 0.475 -0.5573 -0.2879 0.1697 1339MeOH Me1 4015 4.592 3.847 1.248 -0.0935 -0.2585 0.0257 1339MeOH O2 4016 4.539 3.936 1.160 0.3148 0.0300 0.0703 1339MeOH H3 4017 4.451 3.969 1.193 -0.7739 -1.2479 -1.3664 1340MeOH Me1 4018 5.861 4.611 0.046 0.8573 -0.4232 0.7138 1340MeOH O2 4019 5.766 4.514 0.047 0.1364 0.2541 0.0413 1340MeOH H3 4020 5.783 4.444 -0.022 -2.0587 -1.1457 0.8153 1341MeOH Me1 4021 3.499 4.852 0.529 0.2480 0.0428 -0.0732 1341MeOH O2 4022 3.535 4.826 0.657 -0.0620 -0.3117 -0.0568 1341MeOH H3 4023 3.635 4.823 0.654 -0.1041 -1.2261 -1.1163 1342MeOH Me1 4024 5.531 3.485 1.810 0.3638 -0.1737 0.3159 1342MeOH O2 4025 5.494 3.378 1.884 0.4398 -0.5814 -0.2281 1342MeOH H3 4026 5.427 3.404 1.954 1.2348 -0.7706 0.6255 1343MeOH Me1 4027 5.710 3.150 0.450 0.2061 0.2414 -0.5202 1343MeOH O2 4028 5.794 3.165 0.556 0.1698 -0.2986 -0.4105 1343MeOH H3 4029 5.855 3.240 0.530 -0.6419 0.6608 0.3380 1344MeOH Me1 4030 3.974 3.804 0.718 -0.0453 -0.6404 0.2376 1344MeOH O2 4031 4.086 3.872 0.754 -0.0373 -0.4915 -0.0647 1344MeOH H3 4032 4.099 3.944 0.686 -4.2224 -0.0619 -0.6358 1345MeOH Me1 4033 4.427 2.975 1.671 0.4789 -1.0906 0.6368 1345MeOH O2 4034 4.515 2.949 1.571 -0.1630 0.2993 -0.3215 1345MeOH H3 4035 4.517 2.849 1.580 1.2740 0.4267 1.1576 1346MeOH Me1 4036 4.418 4.346 2.046 0.3718 -0.0002 0.4418 1346MeOH O2 4037 4.520 4.430 2.016 0.2149 -0.0870 -0.3496 1346MeOH H3 4038 4.504 4.508 2.077 -0.5644 0.2741 -0.9859 1347MeOH Me1 4039 4.560 4.574 0.742 0.0582 -0.1812 0.0790 1347MeOH O2 4040 4.586 4.496 0.851 -0.0925 0.0698 0.2933 1347MeOH H3 4041 4.641 4.552 0.913 0.6914 0.8581 -1.0778 1348MeOH Me1 4042 5.378 4.147 2.102 0.3321 -0.0303 0.3147 1348MeOH O2 4043 5.474 4.148 2.199 0.6251 0.3213 0.0216 1348MeOH H3 4044 5.430 4.101 2.275 1.5442 -0.1397 0.2817 1349MeOH Me1 4045 4.107 2.791 1.555 0.0090 -0.0988 -0.0240 1349MeOH O2 4046 4.033 2.905 1.558 -0.1270 -0.1790 -0.3568 1349MeOH H3 4047 3.944 2.888 1.600 -0.0577 1.0644 0.3285 1350MeOH Me1 4048 5.655 3.821 1.219 -0.2685 0.7590 -0.1432 1350MeOH O2 4049 5.725 3.843 1.105 -0.4059 -0.3445 -0.4548 1350MeOH H3 4050 5.694 3.772 1.042 0.9481 -0.1118 -1.4572 1351MeOH Me1 4051 5.946 4.086 0.522 0.5268 0.0835 0.2245 1351MeOH O2 4052 5.946 3.976 0.601 -0.3126 0.0586 0.2027 1351MeOH H3 4053 6.013 3.994 0.673 -0.2747 0.1511 0.1441 1352MeOH Me1 4054 5.118 4.774 0.247 -0.2029 0.0038 0.0291 1352MeOH O2 4055 5.134 4.894 0.310 -0.0341 -0.1015 0.1857 1352MeOH H3 4056 5.056 4.903 0.371 -0.6071 -0.9984 -0.3842 1353MeOH Me1 4057 3.710 4.058 0.529 -0.6224 -0.0194 -0.3519 1353MeOH O2 4058 3.692 3.941 0.462 0.1988 -0.1197 -0.4113 1353MeOH H3 4059 3.770 3.927 0.402 -0.9019 -1.0072 -1.7117 1354MeOH Me1 4060 4.914 2.478 1.727 0.2627 -0.7761 -0.3368 1354MeOH O2 4061 4.945 2.610 1.722 0.0533 -0.7068 0.1769 1354MeOH H3 4062 4.950 2.632 1.624 1.7546 1.2711 0.6475 1355MeOH Me1 4063 4.567 3.448 2.088 0.3986 -0.1323 0.1716 1355MeOH O2 4064 4.622 3.479 2.209 -0.2236 0.5850 0.2763 1355MeOH H3 4065 4.691 3.549 2.195 -0.1082 0.7451 1.5265 1356MeOH Me1 4066 3.710 4.808 1.124 -0.2750 -0.3207 0.0261 1356MeOH O2 4067 3.574 4.815 1.120 -0.2693 -0.3096 -0.1632 1356MeOH H3 4068 3.552 4.881 1.048 -0.3319 -0.1452 0.0039 1357MeOH Me1 4069 4.151 3.536 1.735 -0.7174 -0.0518 0.2740 1357MeOH O2 4070 4.067 3.616 1.804 -0.0714 0.9457 -0.0788 1357MeOH H3 4071 4.000 3.642 1.735 -2.2133 -2.4064 0.5486 1358MeOH Me1 4072 5.294 3.268 1.601 0.5301 -0.0729 -0.0059 1358MeOH O2 4073 5.268 3.401 1.611 0.1049 -0.1773 0.3327 1358MeOH H3 4074 5.212 3.417 1.692 0.2741 -0.0711 0.4290 1359MeOH Me1 4075 4.156 4.000 0.130 -0.0231 -0.1976 -0.1031 1359MeOH O2 4076 4.033 3.946 0.110 -0.1512 0.0964 -0.1108 1359MeOH H3 4077 3.960 4.013 0.097 -0.9575 -0.4697 1.2293 1360MeOH Me1 4078 5.370 2.857 1.072 0.6344 0.0249 0.2121 1360MeOH O2 4079 5.465 2.886 0.979 0.2389 -0.2399 -0.2755 1360MeOH H3 4080 5.541 2.827 1.008 0.3510 -0.0044 -0.0960 1361MeOH Me1 4081 5.401 2.684 0.386 0.6115 -0.3609 0.1165 1361MeOH O2 4082 5.367 2.612 0.276 0.2227 -0.3410 0.2224 1361MeOH H3 4083 5.413 2.651 0.197 -1.0887 2.4400 0.6916 1362MeOH Me1 4084 5.910 4.194 1.516 0.3947 0.4735 -0.2135 1362MeOH O2 4085 6.033 4.181 1.572 0.3534 0.0638 -0.2107 1362MeOH H3 4086 6.025 4.146 1.665 -1.2541 0.7874 -0.0443 1363MeOH Me1 4087 3.509 4.516 1.193 0.2093 0.5677 0.3324 1363MeOH O2 4088 3.462 4.574 1.079 -0.4891 -0.1020 0.2728 1363MeOH H3 4089 3.486 4.670 1.092 -0.2687 -0.1045 -0.0902 1364MeOH Me1 4090 4.821 4.416 1.851 -0.7820 0.3673 0.0334 1364MeOH O2 4091 4.748 4.312 1.899 -0.1453 0.1325 0.5001 1364MeOH H3 4092 4.674 4.354 1.952 0.4334 0.7258 0.8585 1365MeOH Me1 4093 4.460 2.580 1.666 1.0385 -0.1399 0.3577 1365MeOH O2 4094 4.444 2.664 1.560 0.5135 -0.0124 0.5343 1365MeOH H3 4095 4.487 2.635 1.474 -0.8463 4.4820 -1.9823 1366MeOH Me1 4096 4.564 3.569 1.005 0.0673 0.2853 0.7478 1366MeOH O2 4097 4.644 3.468 1.047 -0.0414 -0.2217 -0.2315 1366MeOH H3 4098 4.729 3.475 0.994 1.1826 -0.3792 1.6327 1367MeOH Me1 4099 5.171 4.609 1.479 0.1076 -0.5682 0.4528 1367MeOH O2 4100 5.211 4.506 1.399 -0.3865 0.1490 -0.7356 1367MeOH H3 4101 5.289 4.540 1.347 -0.1379 1.9424 0.7076 1368MeOH Me1 4102 3.490 2.992 0.514 -0.3637 0.4734 -0.0217 1368MeOH O2 4103 3.626 2.986 0.501 -0.3641 0.3441 0.0319 1368MeOH H3 4104 3.660 3.055 0.565 3.4250 -0.4244 -0.8966 1369MeOH Me1 4105 3.537 3.905 0.145 0.0202 -0.1451 0.7021 1369MeOH O2 4106 3.597 4.027 0.151 -0.5000 0.1713 -0.2372 1369MeOH H3 4107 3.530 4.100 0.168 0.6788 1.6970 -1.7596 1370MeOH Me1 4108 3.505 3.076 1.729 0.2210 -0.1377 -0.5886 1370MeOH O2 4109 3.619 3.065 1.656 0.4346 0.4008 -0.3363 1370MeOH H3 4110 3.634 3.143 1.595 -0.5660 0.9153 0.0668 1371MeOH Me1 4111 5.646 4.728 2.004 0.3848 0.1708 0.2758 1371MeOH O2 4112 5.524 4.784 1.987 0.3816 -0.0662 -0.5654 1371MeOH H3 4113 5.486 4.810 2.077 -0.0248 -0.7641 -0.5298 1372MeOH Me1 4114 4.180 4.769 0.502 -0.2653 0.1893 0.1484 1372MeOH O2 4115 4.297 4.819 0.454 -0.2161 -0.0990 -0.0329 1372MeOH H3 4116 4.320 4.893 0.517 -2.7976 0.8096 -0.0280 1373MeOH Me1 4117 4.220 2.460 1.200 -0.0954 -0.1615 -0.9324 1373MeOH O2 4118 4.349 2.457 1.157 0.5016 0.6784 0.7058 1373MeOH H3 4119 4.349 2.496 1.065 -0.9236 0.7847 0.7323 1374MeOH Me1 4120 4.346 4.783 0.943 -0.3892 -0.0115 -0.2427 1374MeOH O2 4121 4.270 4.864 0.864 0.0051 0.2938 -0.3097 1374MeOH H3 4122 4.184 4.814 0.855 -0.3159 0.4818 1.3449 1375MeOH Me1 4123 3.832 3.073 1.968 0.1832 -0.1882 -0.2421 1375MeOH O2 4124 3.912 2.992 1.893 0.1002 -0.3274 -0.1826 1375MeOH H3 4125 3.855 2.919 1.855 0.6454 -0.3703 -0.9412 1376MeOH Me1 4126 3.536 4.163 1.889 0.1070 0.4762 0.5956 1376MeOH O2 4127 3.471 4.064 1.823 0.9699 0.3467 -0.0814 1376MeOH H3 4128 3.444 3.992 1.887 0.3692 1.8725 1.4541 1377MeOH Me1 4129 4.393 4.191 1.305 -0.1267 -0.5104 -0.0067 1377MeOH O2 4130 4.337 4.068 1.285 -0.7189 -0.2724 0.1680 1377MeOH H3 4131 4.244 4.068 1.323 -0.8807 1.1428 -0.1707 1378MeOH Me1 4132 3.573 3.096 1.114 0.9144 -0.1740 0.3375 1378MeOH O2 4133 3.571 3.211 1.186 0.1306 -0.3848 0.6628 1378MeOH H3 4134 3.483 3.258 1.185 1.2812 1.9039 -1.4203 1379MeOH Me1 4135 3.941 3.714 0.328 -0.1702 0.3480 -0.5038 1379MeOH O2 4136 3.869 3.826 0.298 -0.6165 0.1036 -0.3527 1379MeOH H3 4137 3.925 3.887 0.242 0.2431 -0.6758 -0.3747 1380MeOH Me1 4138 5.726 2.560 1.419 0.1675 0.2922 0.8053 1380MeOH O2 4139 5.788 2.640 1.328 0.0384 -0.2945 0.2005 1380MeOH H3 4140 5.853 2.696 1.378 1.0950 0.0368 -1.4563 1381MeOH Me1 4141 4.262 2.857 0.453 0.1293 -0.6393 -0.6649 1381MeOH O2 4142 4.260 2.991 0.431 -0.6133 -0.4805 0.3240 1381MeOH H3 4143 4.318 3.032 0.501 2.0824 -0.4889 -1.7365 1382MeOH Me1 4144 5.698 3.193 0.960 0.2351 0.2648 0.5280 1382MeOH O2 4145 5.683 3.187 1.095 -0.3681 -0.4620 0.4371 1382MeOH H3 4146 5.592 3.209 1.130 -0.4132 -0.4863 0.3379 1383MeOH Me1 4147 5.480 4.833 1.354 0.2547 -0.1539 -0.3249 1383MeOH O2 4148 5.377 4.919 1.372 0.1318 -0.2846 -0.4009 1383MeOH H3 4149 5.313 4.893 1.300 1.0980 0.0656 -1.4173 1384MeOH Me1 4150 5.016 3.406 1.909 0.5022 0.1327 -0.0942 1384MeOH O2 4151 5.121 3.433 1.827 0.1607 0.2020 -0.5113 1384MeOH H3 4152 5.150 3.529 1.832 -2.1857 1.0848 -2.2068 1385MeOH Me1 4153 5.035 4.241 1.500 -0.1026 -0.5214 0.1524 1385MeOH O2 4154 5.144 4.259 1.421 -0.4298 0.2688 -0.1342 1385MeOH H3 4155 5.164 4.356 1.411 -0.4047 0.1375 -1.6351 1386MeOH Me1 4156 5.617 3.875 1.842 -0.0449 0.1591 0.0756 1386MeOH O2 4157 5.637 3.910 1.713 0.2834 0.6393 0.2563 1386MeOH H3 4158 5.720 3.861 1.684 -1.2944 -0.9552 -1.9714 1387MeOH Me1 4159 4.787 4.302 0.938 0.1452 -0.0379 -0.3054 1387MeOH O2 4160 4.922 4.288 0.948 0.0801 -0.2409 0.3045 1387MeOH H3 4161 4.954 4.198 0.920 -1.8767 -1.1876 0.9538 1388MeOH Me1 4162 3.990 2.615 0.512 -0.0210 0.0086 0.9083 1388MeOH O2 4163 4.037 2.512 0.435 -0.4115 0.2827 0.2938 1388MeOH H3 4164 3.955 2.459 0.410 0.4761 -1.0531 0.1182 1389MeOH Me1 4165 4.122 4.405 1.069 -0.3349 0.6128 0.1915 1389MeOH O2 4166 4.083 4.450 0.947 -0.2270 -0.7301 -0.3593 1389MeOH H3 4167 4.151 4.436 0.876 0.4551 -1.2878 0.3860 1390MeOH Me1 4168 4.564 3.968 0.814 -0.5693 0.0083 -0.2323 1390MeOH O2 4169 4.625 4.027 0.920 0.1566 -0.0278 -0.6171 1390MeOH H3 4170 4.587 3.986 1.003 -0.8097 2.3943 0.2566 1391MeOH Me1 4171 4.192 4.767 1.609 0.3466 0.2113 -0.5328 1391MeOH O2 4172 4.278 4.682 1.672 -0.0259 0.2177 -0.0108 1391MeOH H3 4173 4.232 4.602 1.711 -2.2871 -0.1048 -3.0114 1392MeOH Me1 4174 3.923 4.730 0.792 0.5710 0.2130 -0.1287 1392MeOH O2 4175 4.035 4.728 0.870 0.2561 -0.3475 0.3136 1392MeOH H3 4176 4.037 4.641 0.919 -2.3472 0.9282 2.9880 1393MeOH Me1 4177 5.501 3.559 0.994 -0.9295 0.1540 -0.1310 1393MeOH O2 4178 5.589 3.644 0.935 0.1409 -0.4886 0.5178 1393MeOH H3 4179 5.586 3.614 0.840 -0.9993 0.0143 0.3845 1394MeOH Me1 4180 5.667 4.306 0.482 -0.2293 -0.6367 0.8652 1394MeOH O2 4181 5.580 4.249 0.394 0.2886 0.1075 -0.1542 1394MeOH H3 4182 5.591 4.294 0.306 1.5704 2.3046 1.0379 1395MeOH Me1 4183 5.689 3.438 1.512 0.6898 0.1571 -0.2664 1395MeOH O2 4184 5.646 3.551 1.451 0.2851 0.2054 0.1024 1395MeOH H3 4185 5.549 3.550 1.428 0.0785 0.4645 0.9520 1396MeOH Me1 4186 5.509 4.775 0.957 0.3272 0.0818 -0.1308 1396MeOH O2 4187 5.492 4.643 0.986 0.3142 0.1653 0.2423 1396MeOH H3 4188 5.482 4.602 0.896 0.0273 1.1523 -0.1874 1397MeOH Me1 4189 4.708 3.446 1.636 1.0035 0.3517 0.2314 1397MeOH O2 4190 4.657 3.350 1.717 0.5143 0.1860 -0.2644 1397MeOH H3 4191 4.706 3.267 1.690 1.6006 0.1538 1.6268 1398MeOH Me1 4192 5.501 4.518 0.214 -0.0423 -0.0005 0.0274 1398MeOH O2 4193 5.594 4.420 0.202 0.0186 0.0029 0.4400 1398MeOH H3 4194 5.662 4.463 0.142 -1.3124 0.3629 -0.8843 1399MeOH Me1 4195 4.930 3.908 1.025 0.1794 0.2356 -0.1146 1399MeOH O2 4196 4.905 3.996 0.925 -0.2415 0.0807 -0.1494 1399MeOH H3 4197 4.814 4.035 0.940 0.7642 1.7024 2.4123 1400MeOH Me1 4198 3.821 2.858 1.322 0.1490 -0.4514 -0.5476 1400MeOH O2 4199 3.795 2.730 1.284 -0.1401 -0.5439 -0.0297 1400MeOH H3 4200 3.745 2.679 1.355 0.4060 -0.3497 0.5024 1401MeOH Me1 4201 4.452 4.400 0.337 -0.2734 -0.7873 0.3285 1401MeOH O2 4202 4.353 4.319 0.291 0.0005 -0.1780 -1.4017 1401MeOH H3 4203 4.377 4.302 0.195 -1.0089 1.7547 -2.0448 1402MeOH Me1 4204 5.947 3.741 1.504 -0.3756 -0.5541 0.0853 1402MeOH O2 4205 5.828 3.721 1.568 -0.0804 0.3250 0.9293 1402MeOH H3 4206 5.782 3.651 1.513 0.7382 1.9866 -2.0904 1403MeOH Me1 4207 4.478 3.120 0.083 0.1893 0.0287 0.1344 1403MeOH O2 4208 4.427 3.241 0.045 -0.4604 -0.1640 0.3689 1403MeOH H3 4209 4.470 3.317 0.093 1.4658 -0.7775 -0.2588 1404MeOH Me1 4210 3.872 4.517 1.370 0.3433 -0.2121 0.0867 1404MeOH O2 4211 3.873 4.646 1.414 -0.3505 0.0799 -0.7218 1404MeOH H3 4212 3.971 4.660 1.400 -0.0596 -0.8948 0.1679 1405MeOH Me1 4213 5.763 2.769 0.477 -0.1572 -0.9329 -0.2846 1405MeOH O2 4214 5.745 2.717 0.601 -0.4508 0.3245 0.2174 1405MeOH H3 4215 5.795 2.769 0.670 -2.2150 0.8087 1.2011 1406MeOH Me1 4216 4.763 4.035 1.630 -0.5097 -0.3949 0.3238 1406MeOH O2 4217 4.645 4.041 1.562 -0.1467 0.5472 -0.2378 1406MeOH H3 4218 4.604 3.951 1.578 0.8232 0.0869 -0.2753 1407MeOH Me1 4219 5.852 4.497 0.775 0.1990 -0.4740 -0.3144 1407MeOH O2 4220 5.767 4.591 0.825 0.7620 -0.4151 0.5394 1407MeOH H3 4221 5.743 4.552 0.915 -1.8860 3.4302 1.7423 1408MeOH Me1 4222 5.366 2.596 1.406 -0.5000 0.0726 -0.4766 1408MeOH O2 4223 5.264 2.604 1.496 -0.2821 -0.2624 -0.1945 1408MeOH H3 4224 5.303 2.557 1.575 -1.4636 3.1432 2.7013 1409MeOH Me1 4225 5.048 2.532 0.904 0.0936 -0.3415 -0.1716 1409MeOH O2 4226 5.184 2.520 0.900 0.2214 0.9818 -0.2331 1409MeOH H3 4227 5.206 2.474 0.814 -0.5223 0.2006 -0.0254 1410MeOH Me1 4228 4.842 2.873 0.998 0.1565 0.4404 0.1998 1410MeOH O2 4229 4.812 2.962 1.097 0.2473 0.3864 0.2759 1410MeOH H3 4230 4.887 3.029 1.095 -0.7596 1.5747 1.0128 1411MeOH Me1 4231 3.637 3.233 0.794 -0.7180 0.3512 0.8173 1411MeOH O2 4232 3.686 3.179 0.680 -0.0346 0.3863 1.0890 1411MeOH H3 4233 3.771 3.228 0.660 -0.0185 -0.1683 -0.3640 1412MeOH Me1 4234 5.614 4.696 0.565 -0.6508 -0.1125 0.4135 1412MeOH O2 4235 5.697 4.771 0.643 0.0543 0.2320 -0.6539 1412MeOH H3 4236 5.741 4.709 0.708 0.4766 0.3926 -0.7856 1413MeOH Me1 4237 3.894 2.528 0.082 0.4079 0.0856 0.1348 1413MeOH O2 4238 3.781 2.452 0.085 0.2276 0.3770 0.8522 1413MeOH H3 4239 3.798 2.400 0.169 1.2864 -2.2399 -0.8370 1414MeOH Me1 4240 4.691 2.766 1.926 0.2062 -0.0502 0.3038 1414MeOH O2 4241 4.813 2.794 1.873 -0.0311 0.1685 -0.1326 1414MeOH H3 4242 4.851 2.709 1.835 -1.3641 0.2920 -1.8294 1415MeOH Me1 4243 4.156 4.343 1.707 -0.9553 -0.2515 -0.5932 1415MeOH O2 4244 4.132 4.472 1.744 0.0314 -0.1769 -0.1750 1415MeOH H3 4245 4.033 4.473 1.757 0.0356 -2.8044 0.5859 1416MeOH Me1 4246 3.647 4.000 0.856 0.0954 -0.3826 0.0079 1416MeOH O2 4247 3.513 3.997 0.830 0.2101 0.1934 -0.6703 1416MeOH H3 4248 3.465 3.993 0.918 -0.0106 1.6506 -0.6993 1417MeOH Me1 4249 4.439 4.540 1.165 -0.2780 0.2645 -0.2113 1417MeOH O2 4250 4.389 4.573 1.287 -0.2099 0.0389 -0.1222 1417MeOH H3 4251 4.461 4.541 1.349 -0.5378 -1.9067 -0.6822 1418MeOH Me1 4252 3.610 2.463 1.834 0.3475 0.0185 0.0638 1418MeOH O2 4253 3.651 2.343 1.786 0.2027 0.1256 -0.3316 1418MeOH H3 4254 3.573 2.306 1.736 -0.9076 -0.4317 1.6934 1419MeOH Me1 4255 5.104 2.914 0.252 0.4113 -0.2999 0.4713 1419MeOH O2 4256 5.140 2.836 0.147 -0.0289 -0.3239 0.3364 1419MeOH H3 4257 5.063 2.776 0.124 0.1766 0.2830 -2.2586 1420MeOH Me1 4258 4.090 3.991 1.489 0.3870 -0.6504 0.6510 1420MeOH O2 4259 4.084 4.098 1.405 -0.6160 -0.7591 0.5759 1420MeOH H3 4260 4.009 4.081 1.342 -0.1985 -1.0207 0.1440 1421MeOH Me1 4261 5.422 4.142 1.569 -0.1731 -0.5408 -0.0886 1421MeOH O2 4262 5.417 4.047 1.666 0.6676 0.4197 0.9146 1421MeOH H3 4263 5.508 4.007 1.675 0.0006 -0.7590 3.1265 1422MeOH Me1 4264 4.915 3.700 1.438 -0.0150 -0.1609 0.3907 1422MeOH O2 4265 4.884 3.821 1.386 -0.0408 -0.3579 -0.0582 1422MeOH H3 4266 4.966 3.864 1.348 -0.5182 0.4969 -0.1564 1423MeOH Me1 4267 5.420 4.591 1.726 -0.3376 -0.1071 -0.4181 1423MeOH O2 4268 5.361 4.619 1.845 -0.3218 0.3069 -0.5067 1423MeOH H3 4269 5.430 4.672 1.894 -1.5244 1.4944 -0.0277 1424MeOH Me1 4270 5.739 2.670 0.994 0.4787 0.5376 0.4474 1424MeOH O2 4271 5.663 2.694 1.104 0.2176 -0.2713 0.4516 1424MeOH H3 4272 5.719 2.664 1.182 0.3386 -1.7347 -0.1627 1425MeOH Me1 4273 3.871 4.236 0.207 -0.3651 -0.0129 -0.1013 1425MeOH O2 4274 3.837 4.104 0.208 -0.0306 -0.1015 -0.3933 1425MeOH H3 4275 3.739 4.092 0.192 -0.8067 2.1115 1.9345 1426MeOH Me1 4276 3.755 4.385 0.890 0.1473 0.0658 -0.2649 1426MeOH O2 4277 3.662 4.474 0.845 0.3873 0.3636 -0.1686 1426MeOH H3 4278 3.629 4.531 0.921 0.2140 -2.1960 1.8286 1427MeOH Me1 4279 5.877 4.148 1.133 -0.2392 0.1676 -0.2639 1427MeOH O2 4280 5.922 4.046 1.056 0.8862 -0.1377 0.7595 1427MeOH H3 4281 5.843 3.984 1.059 -1.3069 2.4805 0.4288 1428MeOH Me1 4282 4.385 3.053 0.746 -0.5489 -0.8823 -0.5030 1428MeOH O2 4283 4.430 3.075 0.620 0.1565 -0.1219 -0.1256 1428MeOH H3 4284 4.516 3.024 0.624 -0.6702 -1.6274 -0.7634 1429MeOH Me1 4285 4.871 2.575 0.303 -0.6569 -0.1038 0.0236 1429MeOH O2 4286 5.000 2.616 0.315 -0.4656 -0.4803 -0.6653 1429MeOH H3 4287 5.046 2.579 0.234 -2.1057 0.4708 -2.1002 1430MeOH Me1 4288 5.365 3.195 1.271 0.2493 0.0534 -0.3608 1430MeOH O2 4289 5.458 3.290 1.245 0.1739 0.2347 0.0273 1430MeOH H3 4290 5.420 3.379 1.268 -1.2867 0.0108 -1.3396 1431MeOH Me1 4291 5.702 4.480 1.530 -0.4291 -0.0189 0.9058 1431MeOH O2 4292 5.745 4.551 1.637 -0.0207 0.7665 0.2332 1431MeOH H3 4293 5.737 4.487 1.713 -2.5217 -0.8609 -1.2665 1432MeOH Me1 4294 4.574 3.744 0.516 0.3966 -0.4990 0.3219 1432MeOH O2 4295 4.596 3.681 0.635 -0.0226 -0.0690 0.6319 1432MeOH H3 4296 4.508 3.686 0.683 0.0136 -3.0077 1.1515 1433MeOH Me1 4297 3.908 3.455 0.571 -0.3297 -0.0310 -0.1445 1433MeOH O2 4298 3.896 3.320 0.582 0.3439 -0.0789 0.0324 1433MeOH H3 4299 3.850 3.283 0.502 0.6102 -0.7356 0.1786 1434MeOH Me1 4300 5.317 4.480 0.723 0.2087 -0.6204 -0.5186 1434MeOH O2 4301 5.442 4.517 0.763 -0.1715 0.1833 -0.0431 1434MeOH H3 4302 5.496 4.433 0.766 0.4335 0.2610 -3.6277 1435MeOH Me1 4303 5.330 3.361 0.708 -0.0078 0.3467 -0.2567 1435MeOH O2 4304 5.460 3.350 0.746 -0.1446 0.0901 0.1499 1435MeOH H3 4305 5.456 3.256 0.779 2.2011 -0.2273 -0.2652 1436MeOH Me1 4306 3.794 2.711 2.074 -0.3768 -0.0871 0.0532 1436MeOH O2 4307 3.714 2.811 2.119 -0.0685 0.3215 -0.3043 1436MeOH H3 4308 3.716 2.815 2.219 -1.1663 2.2241 -0.2986 1437MeOH Me1 4309 5.498 4.219 0.916 0.2828 0.0058 0.1115 1437MeOH O2 4310 5.583 4.265 0.820 0.0477 0.1319 -0.0380 1437MeOH H3 4311 5.638 4.189 0.786 -1.9441 -1.9361 1.0200 1438MeOH Me1 4312 3.830 3.832 1.659 0.0923 -0.3651 0.1828 1438MeOH O2 4313 3.847 3.699 1.681 -0.0372 -0.3576 0.3315 1438MeOH H3 4314 3.842 3.657 1.590 2.5812 0.2334 -0.1963 1439MeOH Me1 4315 4.819 4.582 0.080 -0.2237 -0.2473 -0.2095 1439MeOH O2 4316 4.851 4.570 0.211 -0.1828 -0.7025 -0.2566 1439MeOH H3 4317 4.925 4.503 0.219 0.1164 -0.6933 -2.3905 1440MeOH Me1 4318 5.089 2.526 2.034 0.1496 0.1241 0.2373 1440MeOH O2 4319 5.133 2.602 1.930 0.2767 -0.0441 0.1682 1440MeOH H3 4320 5.063 2.596 1.859 -0.6511 4.5050 0.3945 1441MeOH Me1 4321 4.596 4.514 1.571 -0.9802 -0.0464 -0.3604 1441MeOH O2 4322 4.595 4.490 1.437 0.2054 -0.2491 -0.3435 1441MeOH H3 4323 4.621 4.395 1.421 1.8920 0.2505 -0.7539 1442MeOH Me1 4324 4.276 3.972 0.530 -0.0454 -0.7551 0.0523 1442MeOH O2 4325 4.158 4.037 0.551 0.3625 0.1698 -0.5084 1442MeOH H3 4326 4.132 4.111 0.488 1.2653 0.0590 -1.0427 1443MeOH Me1 4327 4.980 3.532 1.022 -0.1026 0.6342 -0.2809 1443MeOH O2 4328 4.885 3.478 0.942 0.0475 0.1489 -0.1372 1443MeOH H3 4329 4.883 3.534 0.859 0.3909 0.6953 0.2197 1444MeOH Me1 4330 3.439 3.724 1.989 -0.1472 -0.1108 -0.0701 1444MeOH O2 4331 3.410 3.855 2.013 -0.3865 -0.0700 -0.5777 1444MeOH H3 4332 3.416 3.854 2.112 -0.0441 0.9894 -0.5758 1445MeOH Me1 4333 4.856 3.013 1.548 -0.4954 -0.3352 -0.1005 1445MeOH O2 4334 4.753 3.080 1.606 0.1011 0.4756 0.0431 1445MeOH H3 4335 4.673 3.021 1.594 1.0260 -0.5928 -1.2054 1446MeOH Me1 4336 4.845 4.811 1.749 -0.3283 0.6659 -0.5195 1446MeOH O2 4337 4.759 4.815 1.855 -0.3075 -0.3787 -0.4507 1446MeOH H3 4338 4.666 4.811 1.819 0.0661 0.2537 -1.5334 1447MeOH Me1 4339 4.177 3.920 1.052 0.1798 -0.1533 0.1797 1447MeOH O2 4340 4.243 3.861 0.949 0.1873 0.2381 -0.0424 1447MeOH H3 4341 4.178 3.851 0.873 1.5944 1.0134 -1.3936 1448MeOH Me1 4342 4.675 3.016 0.449 0.3083 0.0422 0.3332 1448MeOH O2 4343 4.680 2.980 0.580 -0.3185 -0.4251 0.2338 1448MeOH H3 4344 4.709 2.884 0.584 -0.7407 -0.6371 -1.3031 1449MeOH Me1 4345 3.751 3.661 1.034 -0.1476 0.5630 0.0946 1449MeOH O2 4346 3.834 3.625 0.933 -0.3937 -0.1427 0.1407 1449MeOH H3 4347 3.855 3.527 0.933 -1.0748 -0.2972 0.8946 1450MeOH Me1 4348 5.109 3.932 1.656 0.1017 0.5793 -0.2220 1450MeOH O2 4349 5.232 3.886 1.691 -0.3042 -0.1901 0.2250 1450MeOH H3 4350 5.306 3.950 1.670 -0.9733 -0.3884 -3.3431 1451MeOH Me1 4351 3.707 2.744 1.685 0.5695 -0.1617 -0.6069 1451MeOH O2 4352 3.790 2.851 1.701 0.4578 -0.1460 -0.1083 1451MeOH H3 4353 3.725 2.925 1.685 -1.1177 -1.3563 0.4397 1452MeOH Me1 4354 4.717 2.639 0.699 -0.1322 0.2111 -0.3743 1452MeOH O2 4355 4.769 2.748 0.637 0.2205 0.0173 -0.4255 1452MeOH H3 4356 4.865 2.729 0.618 -0.2887 -2.7768 -0.6647 1453MeOH Me1 4357 4.306 4.248 0.806 0.6716 -0.1837 0.2272 1453MeOH O2 4358 4.304 4.384 0.805 0.3489 -0.1873 -0.0074 1453MeOH H3 4359 4.401 4.410 0.805 0.5526 -0.8124 1.9477 1454MeOH Me1 4360 5.909 4.547 0.390 -0.3337 -0.2436 -1.0106 1454MeOH O2 4361 6.012 4.458 0.394 0.5903 0.8430 0.0528 1454MeOH H3 4362 6.095 4.511 0.374 0.7300 0.0398 -1.6488 1455MeOH Me1 4363 4.067 4.377 0.502 -0.1099 0.5132 -0.1554 1455MeOH O2 4364 4.122 4.279 0.426 -0.5462 0.0331 0.1470 1455MeOH H3 4365 4.205 4.311 0.382 -1.1916 1.7470 0.1109 1456MeOH Me1 4366 3.731 3.196 0.258 0.2863 0.1165 -0.1528 1456MeOH O2 4367 3.802 3.278 0.340 0.1347 0.5179 -0.4203 1456MeOH H3 4368 3.898 3.256 0.321 0.1601 -1.5790 1.6483 1457MeOH Me1 4369 5.675 3.113 1.826 -0.3714 0.1358 -0.2507 1457MeOH O2 4370 5.774 3.156 1.742 0.0158 0.0448 0.1539 1457MeOH H3 4371 5.745 3.118 1.654 0.4014 -0.6188 0.3140 1458MeOH Me1 4372 5.389 3.023 0.704 -0.3078 0.0829 -0.1752 1458MeOH O2 4373 5.441 3.079 0.816 -0.2605 -0.0646 -0.1236 1458MeOH H3 4374 5.452 3.006 0.884 -1.3196 0.1729 0.3270 1459MeOH Me1 4375 4.846 2.685 1.352 -0.2548 0.2422 -0.3214 1459MeOH O2 4376 4.928 2.639 1.449 -0.2279 0.8333 -0.0562 1459MeOH H3 4377 5.017 2.684 1.441 -0.2997 1.1443 0.8097 1460MeOH Me1 4378 4.896 4.048 0.596 0.4469 0.2837 -0.2718 1460MeOH O2 4379 5.011 4.041 0.668 0.2427 0.0039 0.0284 1460MeOH H3 4380 4.988 4.034 0.765 0.5817 0.8088 0.1753 1461MeOH Me1 4381 4.002 2.966 0.749 0.6446 -0.0080 -0.0774 1461MeOH O2 4382 3.984 3.067 0.838 -0.5631 0.1447 -0.4763 1461MeOH H3 4383 4.052 3.056 0.911 -0.9562 -0.4745 -0.1921 1462MeOH Me1 4384 5.697 3.552 0.192 0.0005 0.2872 -0.2297 1462MeOH O2 4385 5.643 3.457 0.110 0.0079 0.2099 -0.1449 1462MeOH H3 4386 5.729 3.416 0.080 -0.9592 -3.5151 1.5792 1463MeOH Me1 4387 4.775 3.752 1.840 0.0849 0.3186 -0.2479 1463MeOH O2 4388 4.788 3.812 1.961 -0.1785 -0.6502 0.2686 1463MeOH H3 4389 4.850 3.888 1.943 0.7599 -1.6255 -0.7602 1464MeOH Me1 4390 4.071 4.047 2.002 0.2187 -0.3988 -0.0623 1464MeOH O2 4391 4.043 3.970 2.111 0.6683 -0.0241 0.3172 1464MeOH H3 4392 4.007 3.884 2.074 0.0441 0.3233 0.0976 1465MeOH Me1 4393 5.413 2.647 0.755 0.4214 -0.1218 0.2217 1465MeOH O2 4394 5.505 2.614 0.661 -0.0882 0.1693 -0.3861 1465MeOH H3 4395 5.596 2.652 0.679 -0.0772 -0.0462 0.0250 1466MeOH Me1 4396 4.096 2.868 1.094 -0.0774 0.7071 -0.0891 1466MeOH O2 4397 4.134 2.983 1.033 -0.0890 0.4133 -0.6536 1466MeOH H3 4398 4.223 3.013 1.068 -1.0404 3.1363 -0.3593 1467MeOH Me1 4399 4.527 2.815 1.210 0.0357 -0.3506 0.1569 1467MeOH O2 4400 4.552 2.936 1.152 0.1186 -0.3604 0.1729 1467MeOH H3 4401 4.648 2.948 1.128 -0.7577 2.7581 -2.4166 1468MeOH Me1 4402 4.301 2.695 0.898 -0.5521 0.2004 -0.5044 1468MeOH O2 4403 4.329 2.565 0.922 0.1243 0.4230 -0.0487 1468MeOH H3 4404 4.305 2.524 0.833 1.6058 2.6238 -1.5422 1469MeOH Me1 4405 3.513 2.734 0.313 0.2552 -1.1043 -0.3063 1469MeOH O2 4406 3.638 2.787 0.326 -0.3320 0.0874 0.6392 1469MeOH H3 4407 3.637 2.844 0.409 -0.3629 0.3807 0.4390 1470MeOH Me1 4408 5.881 4.224 0.193 0.1095 -0.0369 -0.2665 1470MeOH O2 4409 6.004 4.235 0.250 0.0433 0.2168 -0.1724 1470MeOH H3 4410 5.996 4.313 0.311 1.2171 0.8321 -0.7719 1471MeOH Me1 4411 5.654 3.031 1.414 -0.1420 0.1156 -0.1070 1471MeOH O2 4412 5.763 3.012 1.492 -0.4425 -0.4757 0.1708 1471MeOH H3 4413 5.823 2.934 1.473 0.2658 -0.2720 1.4009 1472MeOH Me1 4414 4.271 3.585 0.770 0.4180 0.3305 0.0969 1472MeOH O2 4415 4.356 3.691 0.780 0.0537 0.6905 -0.5214 1472MeOH H3 4416 4.318 3.762 0.839 1.1089 -0.0355 1.1112 1473MeOH Me1 4417 5.872 3.462 1.208 -0.1455 0.0334 1.0517 1473MeOH O2 4418 5.904 3.332 1.181 -0.2307 0.2087 0.0669 1473MeOH H3 4419 5.818 3.284 1.162 -0.4577 0.4650 0.4323 1474MeOH Me1 4420 4.802 3.335 0.308 0.1427 0.0121 0.0474 1474MeOH O2 4421 4.824 3.429 0.404 0.2331 0.3085 -0.2659 1474MeOH H3 4422 4.773 3.395 0.483 -0.7940 2.3377 0.0104 1475MeOH Me1 4423 4.923 3.671 0.629 -0.4475 -0.2136 0.2864 1475MeOH O2 4424 4.841 3.604 0.715 -0.9449 0.2358 0.1737 1475MeOH H3 4425 4.747 3.622 0.686 -0.0710 2.9265 -1.3631 1476MeOH Me1 4426 5.059 3.279 1.386 -0.8238 -0.3216 -0.4383 1476MeOH O2 4427 5.030 3.344 1.271 0.3832 0.5908 -0.2457 1476MeOH H3 4428 4.937 3.382 1.272 0.3421 0.4826 0.2330 1477MeOH Me1 4429 5.062 4.382 0.361 0.2847 -0.4095 0.1872 1477MeOH O2 4430 5.004 4.373 0.238 0.0978 0.5124 0.2030 1477MeOH H3 4431 4.975 4.278 0.235 0.2052 0.5025 -1.1054 1478MeOH Me1 4432 5.705 2.510 0.173 -0.1252 0.2741 0.0093 1478MeOH O2 4433 5.632 2.462 0.069 0.2471 0.0804 -0.1652 1478MeOH H3 4434 5.648 2.528 -0.004 0.8399 -0.2109 -0.3022 1479MeOH Me1 4435 4.523 3.978 0.002 -0.8891 0.4631 -0.4747 1479MeOH O2 4436 4.504 3.928 -0.123 0.0181 -0.2323 -0.3420 1479MeOH H3 4437 4.409 3.897 -0.125 0.0331 -0.2401 -1.4838 1480MeOH Me1 4438 5.174 3.888 0.229 -0.2808 -0.0478 -0.0982 1480MeOH O2 4439 5.047 3.902 0.274 -0.1183 0.0756 0.3285 1480MeOH H3 4440 5.019 3.806 0.281 0.6567 -0.2188 -0.4809 1481MeOH Me1 4441 4.332 3.394 0.467 0.4465 0.1177 -0.1440 1481MeOH O2 4442 4.466 3.399 0.442 0.2980 0.4615 -0.8857 1481MeOH H3 4443 4.508 3.354 0.520 -2.6563 -1.7394 -0.3706 1482MeOH Me1 4444 3.870 3.257 1.246 -0.5586 0.2153 0.3020 1482MeOH O2 4445 3.884 3.340 1.353 0.1022 0.4281 0.0559 1482MeOH H3 4446 3.915 3.282 1.428 -0.8280 2.2071 1.9324 1483MeOH Me1 4447 3.758 4.593 0.415 0.5313 -0.3827 0.0717 1483MeOH O2 4448 3.657 4.577 0.325 0.5189 -0.2181 0.0558 1483MeOH H3 4449 3.693 4.620 0.242 0.3338 0.2829 0.2315 1484MeOH Me1 4450 3.848 3.677 2.054 -0.1563 0.1416 0.0843 1484MeOH O2 4451 3.978 3.715 2.070 -0.1264 0.0125 0.1466 1484MeOH H3 4452 4.024 3.673 1.992 -1.2040 -0.7929 -0.0907 1485MeOH Me1 4453 3.612 3.688 0.675 -0.6886 0.2374 -0.0479 1485MeOH O2 4454 3.656 3.691 0.546 -0.6087 0.5163 -0.0140 1485MeOH H3 4455 3.657 3.785 0.512 1.3958 0.1723 -1.0767 1486MeOH Me1 4456 5.907 2.955 0.832 -0.1192 0.3077 0.2113 1486MeOH O2 4457 5.811 2.926 0.740 0.3892 -0.1561 -0.1787 1486MeOH H3 4458 5.763 3.009 0.712 -3.2168 -1.9355 0.1766 1487MeOH Me1 4459 5.573 2.439 1.980 -0.1837 0.7846 -0.0162 1487MeOH O2 4460 5.534 2.403 1.855 0.2385 -0.4042 0.1866 1487MeOH H3 4461 5.435 2.392 1.847 0.2701 -0.9717 0.4795 1488MeOH Me1 4462 4.539 4.019 2.024 0.2992 0.0009 0.0803 1488MeOH O2 4463 4.534 4.018 2.160 -0.3756 -0.6216 0.0590 1488MeOH H3 4464 4.438 4.032 2.184 -0.9087 1.0981 -2.6923 1489MeOH Me1 4465 3.960 3.260 1.652 -0.1607 -0.1363 0.0206 1489MeOH O2 4466 3.973 3.177 1.546 0.1326 -0.0332 -0.0245 1489MeOH H3 4467 4.032 3.100 1.570 2.8225 1.8491 -0.0359 1490MeOH Me1 4468 5.239 3.949 1.284 0.0450 -0.0340 0.2503 1490MeOH O2 4469 5.117 3.982 1.337 0.0916 0.1808 0.2251 1490MeOH H3 4470 5.134 4.074 1.371 0.7422 0.1050 0.1381 1491MeOH Me1 4471 5.358 3.092 2.074 0.0439 0.1829 0.3080 1491MeOH O2 4472 5.236 3.100 2.135 -0.0858 0.0773 0.0597 1491MeOH H3 4473 5.166 3.145 2.080 -0.2204 3.4117 2.7029 1492MeOH Me1 4474 4.382 3.877 1.682 -0.2944 -0.8191 0.3745 1492MeOH O2 4475 4.497 3.846 1.616 -0.1420 0.8878 -0.1899 1492MeOH H3 4476 4.482 3.767 1.557 -0.3264 1.5214 -1.0070 1493MeOH Me1 4477 4.306 3.661 1.386 0.2249 0.6216 0.3633 1493MeOH O2 4478 4.412 3.623 1.463 0.2863 0.3237 0.1368 1493MeOH H3 4479 4.433 3.526 1.454 -0.6647 0.1742 -0.6623 1494MeOH Me1 4480 4.396 4.639 0.074 -0.1538 -0.0605 0.0578 1494MeOH O2 4481 4.492 4.686 -0.011 0.1489 0.0969 0.4798 1494MeOH H3 4482 4.534 4.765 0.035 -1.8065 1.0004 0.8282 1495MeOH Me1 4483 4.992 4.060 2.024 0.2576 0.2153 -0.0792 1495MeOH O2 4484 4.905 4.062 1.919 0.6523 -0.0111 -0.4173 1495MeOH H3 4485 4.857 4.150 1.909 -0.5493 -0.5322 0.4678 1496MeOH Me1 4486 5.883 2.666 1.809 -0.5452 0.3622 -0.2148 1496MeOH O2 4487 5.979 2.762 1.811 -0.0102 -0.1667 -0.1202 1496MeOH H3 4488 5.993 2.794 1.905 1.1435 -3.5805 1.0323 1497MeOH Me1 4489 4.909 4.533 0.695 -0.1721 0.5716 -0.0970 1497MeOH O2 4490 5.022 4.601 0.730 0.1970 -0.0308 -0.0821 1497MeOH H3 4491 5.041 4.583 0.826 1.3396 3.7489 0.5607 1498MeOH Me1 4492 5.222 2.935 1.455 0.8288 -0.6304 -0.1471 1498MeOH O2 4493 5.134 2.844 1.505 0.2093 -0.0779 -0.2096 1498MeOH H3 4494 5.183 2.762 1.536 -0.5956 -0.9078 -1.0825 1499MeOH Me1 4495 5.481 2.816 1.692 0.0617 -0.7828 -0.7324 1499MeOH O2 4496 5.353 2.790 1.729 0.1921 -0.4748 -0.0460 1499MeOH H3 4497 5.362 2.753 1.821 1.3380 -2.1075 -0.7708 1500MeOH Me1 4498 3.455 2.861 1.407 -0.4633 -0.0431 0.0108 1500MeOH O2 4499 3.386 2.782 1.493 -0.3568 0.0661 0.1955 1500MeOH H3 4500 3.403 2.808 1.588 0.5737 -0.4120 0.1765 1501MeOH Me1 4501 5.959 3.692 0.438 -0.4712 0.1396 -0.0655 1501MeOH O2 4502 5.866 3.631 0.516 -0.1403 -0.1360 0.1165 1501MeOH H3 4503 5.882 3.668 0.607 1.8787 1.1105 -0.6897 1502MeOH Me1 4504 5.886 3.456 1.803 0.3108 -0.1001 -0.1125 1502MeOH O2 4505 5.914 3.338 1.866 -0.3229 -0.1509 0.0786 1502MeOH H3 4506 5.888 3.256 1.816 1.4813 -0.1268 -0.9719 1503MeOH Me1 4507 3.518 4.601 1.536 0.2419 0.2166 -0.0583 1503MeOH O2 4508 3.640 4.626 1.592 0.1418 0.4573 0.0523 1503MeOH H3 4509 3.703 4.664 1.524 1.2037 2.4750 2.0648 1504MeOH Me1 4510 4.806 4.081 0.124 0.1996 -0.1625 0.5415 1504MeOH O2 4511 4.868 4.099 0.243 -0.1058 -0.2883 0.7220 1504MeOH H3 4512 4.942 4.034 0.259 0.1996 0.3219 1.8874 1505MeOH Me1 4513 5.178 2.500 0.025 -0.0212 0.6700 0.2604 1505MeOH O2 4514 5.166 2.489 0.159 0.4898 -0.0492 0.2528 1505MeOH H3 4515 5.257 2.472 0.198 -0.7205 -1.8165 2.6300 1506MeOH Me1 4516 4.257 3.048 1.980 -0.5687 -0.3021 0.0238 1506MeOH O2 4517 4.154 3.127 1.940 -0.4501 -0.4121 -0.4965 1506MeOH H3 4518 4.086 3.067 1.898 -0.0953 0.0392 -1.7601 1507MeOH Me1 4519 3.848 4.037 1.132 0.5445 0.2330 -0.2793 1507MeOH O2 4520 3.863 4.049 1.267 0.2117 0.2922 -0.2475 1507MeOH H3 4521 3.774 4.087 1.293 -0.0910 -0.5558 -0.0362 1508MeOH Me1 4522 5.124 4.564 1.080 -0.2586 0.8003 -0.0341 1508MeOH O2 4523 5.008 4.545 1.012 -0.3061 -0.4270 0.3695 1508MeOH H3 4524 4.996 4.445 1.006 -0.9464 -0.3004 -0.8805 1509MeOH Me1 4525 5.773 4.630 1.194 -0.2750 -0.2653 0.4432 1509MeOH O2 4526 5.778 4.531 1.101 -0.2576 0.0912 0.0615 1509MeOH H3 4527 5.872 4.532 1.067 -0.5289 -0.2766 -0.7465 1510MeOH Me1 4528 5.656 3.951 0.753 0.2834 -0.0961 0.3704 1510MeOH O2 4529 5.725 4.063 0.720 -0.2135 -0.1318 -0.8022 1510MeOH H3 4530 5.816 4.029 0.695 -0.5369 -0.5540 -1.4398 1511MeOH Me1 4531 3.598 2.652 0.653 -0.0889 0.2045 -0.2415 1511MeOH O2 4532 3.513 2.546 0.647 -0.0643 0.1932 -0.3957 1511MeOH H3 4533 3.487 2.525 0.742 1.5975 1.5287 0.4147 1512MeOH Me1 4534 5.186 4.329 1.866 0.1900 -0.4675 0.0613 1512MeOH O2 4535 5.183 4.457 1.913 -0.3240 -0.3203 -0.3655 1512MeOH H3 4536 5.264 4.510 1.892 1.0874 -1.7207 1.2272 1513MeOH Me1 4537 4.728 4.285 2.246 -0.4343 0.3070 0.0561 1513MeOH O2 4538 4.613 4.234 2.298 0.1587 -0.2797 0.8177 1513MeOH H3 4539 4.594 4.153 2.243 -0.2610 1.1944 -1.3311 1514MeOH Me1 4540 2.818 3.968 3.074 0.1745 0.2305 -0.1266 1514MeOH O2 4541 2.911 3.893 3.137 -0.3064 -0.3479 -0.1046 1514MeOH H3 4542 2.900 3.914 3.234 0.0098 0.9142 -0.3299 1515MeOH Me1 4543 4.444 4.817 3.459 0.2439 0.6345 0.1962 1515MeOH O2 4544 4.534 4.726 3.504 0.1000 0.3634 -0.0699 1515MeOH H3 4545 4.499 4.668 3.578 3.0227 -2.2558 -0.5570 1516MeOH Me1 4546 3.624 3.904 2.270 -0.1386 -0.1902 -0.5097 1516MeOH O2 4547 3.490 3.887 2.250 -0.0657 -0.7819 -0.5148 1516MeOH H3 4548 3.463 3.826 2.324 0.6785 1.9017 2.1929 1517MeOH Me1 4549 3.517 4.471 3.553 -0.2802 0.2074 -0.0885 1517MeOH O2 4550 3.583 4.575 3.612 0.0374 0.0567 -0.1781 1517MeOH H3 4551 3.614 4.535 3.699 -0.1033 -0.1440 -0.2174 1518MeOH Me1 4552 3.814 5.948 2.536 -0.2158 -0.1782 0.3658 1518MeOH O2 4553 3.886 5.986 2.427 -0.2274 -0.2382 0.3372 1518MeOH H3 4554 3.935 5.906 2.393 -3.8314 -2.8941 0.7751 1519MeOH Me1 4555 4.272 4.228 3.922 -0.6444 -0.1500 -0.4379 1519MeOH O2 4556 4.185 4.254 4.024 0.0762 -0.1670 0.1876 1519MeOH H3 4557 4.098 4.214 3.996 0.8100 -1.4686 -0.3324 1520MeOH Me1 4558 3.230 5.963 3.267 0.4048 -0.2506 -0.2489 1520MeOH O2 4559 3.252 5.912 3.391 -0.0225 -0.3335 -0.2041 1520MeOH H3 4560 3.349 5.888 3.395 -0.5271 -2.3405 1.8369 1521MeOH Me1 4561 2.793 4.773 2.327 0.2724 -0.0852 0.3895 1521MeOH O2 4562 2.874 4.849 2.249 0.0861 -0.3684 -0.0873 1521MeOH H3 4563 2.910 4.917 2.313 0.7791 -0.1173 -0.7234 1522MeOH Me1 4564 4.300 4.944 4.120 0.8260 -0.4674 -0.0472 1522MeOH O2 4565 4.310 4.905 3.990 0.2015 -0.0166 -0.2349 1522MeOH H3 4566 4.339 4.986 3.938 0.5776 0.1716 0.2620 1523MeOH Me1 4567 4.795 5.151 2.396 -0.3008 0.0203 -0.0451 1523MeOH O2 4568 4.688 5.234 2.389 0.2101 0.6583 -0.3738 1523MeOH H3 4569 4.699 5.312 2.451 -1.0826 0.3645 0.2515 1524MeOH Me1 4570 5.041 4.725 2.900 -0.0630 0.1732 -0.0367 1524MeOH O2 4571 5.000 4.855 2.904 -0.0987 0.1335 0.9436 1524MeOH H3 4572 4.906 4.875 2.932 0.1073 1.9929 0.4427 1525MeOH Me1 4573 3.890 5.391 3.378 -0.3811 -0.7968 0.1173 1525MeOH O2 4574 3.827 5.432 3.491 -0.1919 -0.2232 0.0197 1525MeOH H3 4575 3.807 5.358 3.555 0.3556 -1.2882 -0.9966 1526MeOH Me1 4576 3.877 5.933 3.239 0.2899 -0.3876 -0.1107 1526MeOH O2 4577 3.882 5.864 3.122 0.1432 -0.0184 -0.3370 1526MeOH H3 4578 3.981 5.856 3.115 0.3079 0.9012 0.7473 1527MeOH Me1 4579 5.073 4.493 2.226 -0.2790 -0.6246 0.5585 1527MeOH O2 4580 5.021 4.569 2.126 0.5107 -0.5873 0.1620 1527MeOH H3 4581 5.082 4.562 2.048 -0.4137 -0.4116 -0.5932 1528MeOH Me1 4582 5.115 4.155 4.202 -0.2677 0.0814 0.2597 1528MeOH O2 4583 5.169 4.037 4.161 0.2522 0.3402 0.1875 1528MeOH H3 4584 5.264 4.028 4.190 -0.1601 -0.0463 1.5215 1529MeOH Me1 4585 2.997 3.659 2.901 0.4670 -0.2298 0.3455 1529MeOH O2 4586 3.016 3.791 2.928 -0.4123 -0.0882 0.3026 1529MeOH H3 4587 2.978 3.809 3.019 -0.7483 -0.3682 0.2212 1530MeOH Me1 4588 2.766 3.656 3.464 0.1306 -0.0334 -0.1631 1530MeOH O2 4589 2.840 3.729 3.551 0.3631 -0.3064 -0.1330 1530MeOH H3 4590 2.808 3.700 3.641 -2.9265 -0.4789 -1.2384 1531MeOH Me1 4591 4.400 6.060 2.730 -0.0847 0.3611 -0.5606 1531MeOH O2 4592 4.311 6.057 2.833 0.7866 -0.3806 0.1827 1531MeOH H3 4593 4.258 5.972 2.838 -2.8609 1.7832 2.3860 1532MeOH Me1 4594 4.079 4.844 2.274 0.1635 0.2237 0.1422 1532MeOH O2 4595 4.087 4.881 2.405 0.0526 -0.0195 0.2176 1532MeOH H3 4596 4.050 4.802 2.454 1.8625 -1.6304 -0.8487 1533MeOH Me1 4597 3.782 4.576 2.818 -0.2362 -0.0731 0.2126 1533MeOH O2 4598 3.786 4.518 2.694 0.2615 0.0687 0.1630 1533MeOH H3 4599 3.774 4.421 2.710 0.5943 0.1340 0.8673 1534MeOH Me1 4600 4.866 5.421 3.920 -0.6613 0.1300 0.0733 1534MeOH O2 4601 4.883 5.555 3.926 0.0380 0.0662 -0.3370 1534MeOH H3 4602 4.940 5.576 4.005 -0.7921 0.0116 0.2952 1535MeOH Me1 4603 4.228 4.385 3.090 0.1164 0.2089 0.3102 1535MeOH O2 4604 4.152 4.359 3.199 -0.5243 0.2603 -0.1133 1535MeOH H3 4605 4.148 4.443 3.253 0.7455 0.3851 -0.1800 1536MeOH Me1 4606 4.484 5.254 2.684 -0.5065 -0.6549 -0.3059 1536MeOH O2 4607 4.401 5.259 2.792 0.3340 0.6156 0.3018 1536MeOH H3 4608 4.305 5.249 2.767 0.8576 -0.9019 -1.2848 1537MeOH Me1 4609 2.981 5.670 3.990 -0.2707 0.0711 -0.8166 1537MeOH O2 4610 3.019 5.748 3.885 -0.3615 0.1686 -0.7772 1537MeOH H3 4611 2.941 5.791 3.839 -0.0948 2.2080 0.5440 1538MeOH Me1 4612 3.549 4.462 3.185 0.1823 -0.0525 0.3827 1538MeOH O2 4613 3.504 4.334 3.196 -0.1664 0.0564 0.2230 1538MeOH H3 4614 3.581 4.276 3.223 1.5290 0.7394 -2.6928 1539MeOH Me1 4615 4.482 4.803 2.233 0.2734 -0.0990 -0.1216 1539MeOH O2 4616 4.516 4.682 2.183 0.3354 -0.5771 1.0355 1539MeOH H3 4617 4.616 4.678 2.181 0.3777 0.4392 0.2882 1540MeOH Me1 4618 4.432 4.467 2.499 -0.1751 0.0781 -0.5422 1540MeOH O2 4619 4.468 4.336 2.504 0.0094 0.1544 0.3672 1540MeOH H3 4620 4.540 4.319 2.436 0.6566 3.4644 0.0595 1541MeOH Me1 4621 3.285 4.553 2.287 -0.7596 0.0796 0.2607 1541MeOH O2 4622 3.185 4.475 2.335 -0.5386 -0.1737 0.3126 1541MeOH H3 4623 3.195 4.384 2.296 0.8055 0.3718 -0.6772 1542MeOH Me1 4624 3.089 4.883 3.469 0.3468 -0.0071 0.0045 1542MeOH O2 4625 2.996 4.816 3.543 0.4120 -0.0863 0.0148 1542MeOH H3 4626 2.975 4.726 3.507 -0.4936 -0.4063 1.2706 1543MeOH Me1 4627 3.838 4.534 3.433 -0.1086 0.0025 0.0467 1543MeOH O2 4628 3.917 4.633 3.384 -0.3792 0.3894 0.3773 1543MeOH H3 4629 3.869 4.661 3.300 0.3687 -0.2485 -0.2843 1544MeOH Me1 4630 2.928 5.407 3.628 -0.2880 0.2125 0.0063 1544MeOH O2 4631 2.826 5.354 3.556 0.1937 -0.2782 -0.3153 1544MeOH H3 4632 2.746 5.362 3.614 -0.4299 0.0124 -1.1929 1545MeOH Me1 4633 3.277 4.134 2.184 0.2657 0.3824 0.5963 1545MeOH O2 4634 3.177 4.221 2.217 -0.1389 0.1027 0.1074 1545MeOH H3 4635 3.084 4.186 2.214 0.2562 -1.4113 2.5497 1546MeOH Me1 4636 5.120 5.748 3.988 0.0978 0.2689 -0.1914 1546MeOH O2 4637 5.083 5.648 4.073 0.6982 -0.0322 -0.2748 1546MeOH H3 4638 5.160 5.638 4.136 0.2191 2.7642 0.9376 1547MeOH Me1 4639 2.674 4.581 3.626 -0.1501 0.0725 0.5916 1547MeOH O2 4640 2.733 4.477 3.562 -0.3657 0.2310 0.1290 1547MeOH H3 4641 2.740 4.489 3.463 -0.7475 -0.7077 -0.0223 1548MeOH Me1 4642 4.401 4.963 2.918 -0.1683 -0.0227 0.1108 1548MeOH O2 4643 4.429 5.077 2.988 0.3211 -0.1201 0.0781 1548MeOH H3 4644 4.441 5.156 2.928 2.5870 -1.7485 -1.8021 1549MeOH Me1 4645 4.679 4.826 2.661 -0.6309 -0.3558 -0.3784 1549MeOH O2 4646 4.723 4.807 2.788 0.7976 0.1576 -0.7771 1549MeOH H3 4647 4.720 4.707 2.801 2.8255 0.3089 1.7625 1550MeOH Me1 4648 3.178 4.596 3.034 -0.0775 0.8783 0.0345 1550MeOH O2 4649 3.046 4.573 3.015 0.0186 -0.0341 0.4286 1550MeOH H3 4650 3.034 4.485 2.968 0.7621 -0.9277 1.8690 1551MeOH Me1 4651 4.606 5.621 3.357 0.1367 -0.0351 -0.0915 1551MeOH O2 4652 4.556 5.745 3.334 -0.1822 -0.1613 -0.0812 1551MeOH H3 4653 4.602 5.793 3.259 2.8746 -1.0792 1.0977 1552MeOH Me1 4654 3.656 4.795 2.255 -0.3868 0.3312 0.9565 1552MeOH O2 4655 3.661 4.663 2.286 -0.4221 0.1651 0.2748 1552MeOH H3 4656 3.639 4.652 2.383 1.2251 1.6488 0.8766 1553MeOH Me1 4657 4.282 4.015 2.698 -0.3818 0.0524 0.1985 1553MeOH O2 4658 4.171 3.955 2.648 -0.0070 -0.0382 -0.5481 1553MeOH H3 4659 4.182 3.907 2.561 -0.5152 0.2207 -0.7596 1554MeOH Me1 4660 2.618 4.562 2.555 -0.4100 -0.0556 -0.1992 1554MeOH O2 4661 2.488 4.594 2.579 -0.4179 -0.2653 0.0485 1554MeOH H3 4662 2.472 4.693 2.579 -0.5573 -0.2879 0.1697 1555MeOH Me1 4663 3.733 5.062 3.352 -0.0935 -0.2585 0.0257 1555MeOH O2 4664 3.680 5.151 3.264 0.3148 0.0300 0.0703 1555MeOH H3 4665 3.592 5.184 3.297 -0.7739 -1.2479 -1.3664 1556MeOH Me1 4666 5.002 5.826 2.150 0.8573 -0.4232 0.7138 1556MeOH O2 4667 4.907 5.729 2.151 0.1364 0.2541 0.0413 1556MeOH H3 4668 4.924 5.659 2.082 -2.0587 -1.1457 0.8153 1557MeOH Me1 4669 2.640 6.067 2.633 0.2480 0.0428 -0.0732 1557MeOH O2 4670 2.676 6.041 2.761 -0.0620 -0.3117 -0.0568 1557MeOH H3 4671 2.776 6.038 2.758 -0.1041 -1.2261 -1.1163 1558MeOH Me1 4672 4.672 4.700 3.914 0.3638 -0.1737 0.3159 1558MeOH O2 4673 4.635 4.593 3.988 0.4398 -0.5814 -0.2281 1558MeOH H3 4674 4.568 4.619 4.058 1.2348 -0.7706 0.6255 1559MeOH Me1 4675 4.851 4.365 2.554 0.2061 0.2414 -0.5202 1559MeOH O2 4676 4.935 4.380 2.660 0.1698 -0.2986 -0.4105 1559MeOH H3 4677 4.996 4.455 2.634 -0.6419 0.6608 0.3380 1560MeOH Me1 4678 3.115 5.019 2.822 -0.0453 -0.6404 0.2376 1560MeOH O2 4679 3.227 5.087 2.858 -0.0373 -0.4915 -0.0647 1560MeOH H3 4680 3.240 5.159 2.790 -4.2224 -0.0619 -0.6358 1561MeOH Me1 4681 3.568 4.190 3.775 0.4789 -1.0906 0.6368 1561MeOH O2 4682 3.656 4.164 3.675 -0.1630 0.2993 -0.3215 1561MeOH H3 4683 3.658 4.064 3.684 1.2740 0.4267 1.1576 1562MeOH Me1 4684 3.559 5.561 4.150 0.3718 -0.0002 0.4418 1562MeOH O2 4685 3.661 5.645 4.120 0.2149 -0.0870 -0.3496 1562MeOH H3 4686 3.645 5.723 4.181 -0.5644 0.2741 -0.9859 1563MeOH Me1 4687 3.701 5.789 2.846 0.0582 -0.1812 0.0790 1563MeOH O2 4688 3.727 5.711 2.955 -0.0925 0.0698 0.2933 1563MeOH H3 4689 3.782 5.767 3.017 0.6914 0.8581 -1.0778 1564MeOH Me1 4690 4.519 5.362 4.206 0.3321 -0.0303 0.3147 1564MeOH O2 4691 4.615 5.363 4.303 0.6251 0.3213 0.0216 1564MeOH H3 4692 4.571 5.316 4.379 1.5442 -0.1397 0.2817 1565MeOH Me1 4693 3.248 4.006 3.659 0.0090 -0.0988 -0.0240 1565MeOH O2 4694 3.174 4.120 3.662 -0.1270 -0.1790 -0.3568 1565MeOH H3 4695 3.085 4.103 3.704 -0.0577 1.0644 0.3285 1566MeOH Me1 4696 4.796 5.036 3.323 -0.2685 0.7590 -0.1432 1566MeOH O2 4697 4.866 5.058 3.209 -0.4059 -0.3445 -0.4548 1566MeOH H3 4698 4.835 4.987 3.146 0.9481 -0.1118 -1.4572 1567MeOH Me1 4699 5.087 5.301 2.626 0.5268 0.0835 0.2245 1567MeOH O2 4700 5.087 5.191 2.705 -0.3126 0.0586 0.2027 1567MeOH H3 4701 5.154 5.209 2.777 -0.2747 0.1511 0.1441 1568MeOH Me1 4702 4.259 5.989 2.351 -0.2029 0.0038 0.0291 1568MeOH O2 4703 4.275 6.109 2.414 -0.0341 -0.1015 0.1857 1568MeOH H3 4704 4.197 6.118 2.475 -0.6071 -0.9984 -0.3842 1569MeOH Me1 4705 2.851 5.273 2.633 -0.6224 -0.0194 -0.3519 1569MeOH O2 4706 2.833 5.156 2.566 0.1988 -0.1197 -0.4113 1569MeOH H3 4707 2.911 5.142 2.506 -0.9019 -1.0072 -1.7117 1570MeOH Me1 4708 4.055 3.693 3.831 0.2627 -0.7761 -0.3368 1570MeOH O2 4709 4.086 3.825 3.826 0.0533 -0.7068 0.1769 1570MeOH H3 4710 4.091 3.847 3.728 1.7546 1.2711 0.6475 1571MeOH Me1 4711 3.708 4.663 4.192 0.3986 -0.1323 0.1716 1571MeOH O2 4712 3.763 4.694 4.313 -0.2236 0.5850 0.2763 1571MeOH H3 4713 3.832 4.764 4.299 -0.1082 0.7451 1.5265 1572MeOH Me1 4714 2.851 6.023 3.228 -0.2750 -0.3207 0.0261 1572MeOH O2 4715 2.715 6.030 3.224 -0.2693 -0.3096 -0.1632 1572MeOH H3 4716 2.693 6.096 3.152 -0.3319 -0.1452 0.0039 1573MeOH Me1 4717 3.292 4.751 3.839 -0.7174 -0.0518 0.2740 1573MeOH O2 4718 3.208 4.831 3.908 -0.0714 0.9457 -0.0788 1573MeOH H3 4719 3.141 4.857 3.839 -2.2133 -2.4064 0.5486 1574MeOH Me1 4720 4.435 4.483 3.705 0.5301 -0.0729 -0.0059 1574MeOH O2 4721 4.409 4.616 3.715 0.1049 -0.1773 0.3327 1574MeOH H3 4722 4.353 4.632 3.796 0.2741 -0.0711 0.4290 1575MeOH Me1 4723 3.297 5.215 2.234 -0.0231 -0.1976 -0.1031 1575MeOH O2 4724 3.174 5.161 2.214 -0.1512 0.0964 -0.1108 1575MeOH H3 4725 3.101 5.228 2.201 -0.9575 -0.4697 1.2293 1576MeOH Me1 4726 4.511 4.072 3.176 0.6344 0.0249 0.2121 1576MeOH O2 4727 4.606 4.101 3.083 0.2389 -0.2399 -0.2755 1576MeOH H3 4728 4.682 4.042 3.112 0.3510 -0.0044 -0.0960 1577MeOH Me1 4729 4.542 3.899 2.490 0.6115 -0.3609 0.1165 1577MeOH O2 4730 4.508 3.827 2.380 0.2227 -0.3410 0.2224 1577MeOH H3 4731 4.554 3.866 2.301 -1.0887 2.4400 0.6916 1578MeOH Me1 4732 5.051 5.409 3.620 0.3947 0.4735 -0.2135 1578MeOH O2 4733 5.174 5.396 3.676 0.3534 0.0638 -0.2107 1578MeOH H3 4734 5.166 5.361 3.769 -1.2541 0.7874 -0.0443 1579MeOH Me1 4735 2.650 5.731 3.297 0.2093 0.5677 0.3324 1579MeOH O2 4736 2.603 5.789 3.183 -0.4891 -0.1020 0.2728 1579MeOH H3 4737 2.627 5.885 3.196 -0.2687 -0.1045 -0.0902 1580MeOH Me1 4738 3.962 5.631 3.955 -0.7820 0.3673 0.0334 1580MeOH O2 4739 3.889 5.527 4.003 -0.1453 0.1325 0.5001 1580MeOH H3 4740 3.815 5.569 4.056 0.4334 0.7258 0.8585 1581MeOH Me1 4741 3.601 3.795 3.770 1.0385 -0.1399 0.3577 1581MeOH O2 4742 3.585 3.879 3.664 0.5135 -0.0124 0.5343 1581MeOH H3 4743 3.628 3.850 3.578 -0.8463 4.4820 -1.9823 1582MeOH Me1 4744 3.705 4.784 3.109 0.0673 0.2853 0.7478 1582MeOH O2 4745 3.785 4.683 3.151 -0.0414 -0.2217 -0.2315 1582MeOH H3 4746 3.870 4.690 3.098 1.1826 -0.3792 1.6327 1583MeOH Me1 4747 4.312 5.824 3.583 0.1076 -0.5682 0.4528 1583MeOH O2 4748 4.352 5.721 3.503 -0.3865 0.1490 -0.7356 1583MeOH H3 4749 4.430 5.755 3.451 -0.1379 1.9424 0.7076 1584MeOH Me1 4750 2.631 4.207 2.618 -0.3637 0.4734 -0.0217 1584MeOH O2 4751 2.767 4.201 2.605 -0.3641 0.3441 0.0319 1584MeOH H3 4752 2.801 4.270 2.669 3.4250 -0.4244 -0.8966 1585MeOH Me1 4753 2.678 5.120 2.249 0.0202 -0.1451 0.7021 1585MeOH O2 4754 2.738 5.242 2.255 -0.5000 0.1713 -0.2372 1585MeOH H3 4755 2.671 5.315 2.272 0.6788 1.6970 -1.7596 1586MeOH Me1 4756 2.646 4.291 3.833 0.2210 -0.1377 -0.5886 1586MeOH O2 4757 2.760 4.280 3.760 0.4346 0.4008 -0.3363 1586MeOH H3 4758 2.775 4.358 3.699 -0.5660 0.9153 0.0668 1587MeOH Me1 4759 4.787 5.943 4.108 0.3848 0.1708 0.2758 1587MeOH O2 4760 4.665 5.999 4.091 0.3816 -0.0662 -0.5654 1587MeOH H3 4761 4.627 6.025 4.181 -0.0248 -0.7641 -0.5298 1588MeOH Me1 4762 3.321 5.984 2.606 -0.2653 0.1893 0.1484 1588MeOH O2 4763 3.438 6.034 2.558 -0.2161 -0.0990 -0.0329 1588MeOH H3 4764 3.461 6.108 2.621 -2.7976 0.8096 -0.0280 1589MeOH Me1 4765 3.361 3.675 3.304 -0.0954 -0.1615 -0.9324 1589MeOH O2 4766 3.490 3.672 3.261 0.5016 0.6784 0.7058 1589MeOH H3 4767 3.490 3.711 3.169 -0.9236 0.7847 0.7323 1590MeOH Me1 4768 3.487 5.998 3.047 -0.3892 -0.0115 -0.2427 1590MeOH O2 4769 3.411 6.079 2.968 0.0051 0.2938 -0.3097 1590MeOH H3 4770 3.325 6.029 2.959 -0.3159 0.4818 1.3449 1591MeOH Me1 4771 2.973 4.288 4.072 0.1832 -0.1882 -0.2421 1591MeOH O2 4772 3.053 4.207 3.997 0.1002 -0.3274 -0.1826 1591MeOH H3 4773 2.996 4.134 3.959 0.6454 -0.3703 -0.9412 1592MeOH Me1 4774 2.677 5.378 3.993 0.1070 0.4762 0.5956 1592MeOH O2 4775 2.612 5.279 3.927 0.9699 0.3467 -0.0814 1592MeOH H3 4776 2.585 5.207 3.991 0.3692 1.8725 1.4541 1593MeOH Me1 4777 3.534 5.406 3.409 -0.1267 -0.5104 -0.0067 1593MeOH O2 4778 3.478 5.283 3.389 -0.7189 -0.2724 0.1680 1593MeOH H3 4779 3.385 5.283 3.427 -0.8807 1.1428 -0.1707 1594MeOH Me1 4780 2.714 4.311 3.218 0.9144 -0.1740 0.3375 1594MeOH O2 4781 2.712 4.426 3.290 0.1306 -0.3848 0.6628 1594MeOH H3 4782 2.624 4.473 3.289 1.2812 1.9039 -1.4203 1595MeOH Me1 4783 3.082 4.929 2.432 -0.1702 0.3480 -0.5038 1595MeOH O2 4784 3.010 5.041 2.402 -0.6165 0.1036 -0.3527 1595MeOH H3 4785 3.066 5.102 2.346 0.2431 -0.6758 -0.3747 1596MeOH Me1 4786 4.867 3.775 3.523 0.1675 0.2922 0.8053 1596MeOH O2 4787 4.929 3.855 3.432 0.0384 -0.2945 0.2005 1596MeOH H3 4788 4.994 3.911 3.482 1.0950 0.0368 -1.4563 1597MeOH Me1 4789 3.403 4.072 2.557 0.1293 -0.6393 -0.6649 1597MeOH O2 4790 3.401 4.206 2.535 -0.6133 -0.4805 0.3240 1597MeOH H3 4791 3.459 4.247 2.605 2.0824 -0.4889 -1.7365 1598MeOH Me1 4792 4.839 4.408 3.064 0.2351 0.2648 0.5280 1598MeOH O2 4793 4.824 4.402 3.199 -0.3681 -0.4620 0.4371 1598MeOH H3 4794 4.733 4.424 3.234 -0.4132 -0.4863 0.3379 1599MeOH Me1 4795 4.621 6.048 3.458 0.2547 -0.1539 -0.3249 1599MeOH O2 4796 4.518 6.134 3.476 0.1318 -0.2846 -0.4009 1599MeOH H3 4797 4.454 6.108 3.404 1.0980 0.0656 -1.4173 1600MeOH Me1 4798 4.157 4.621 4.013 0.5022 0.1327 -0.0942 1600MeOH O2 4799 4.262 4.648 3.931 0.1607 0.2020 -0.5113 1600MeOH H3 4800 4.291 4.744 3.936 -2.1857 1.0848 -2.2068 1601MeOH Me1 4801 4.176 5.456 3.604 -0.1026 -0.5214 0.1524 1601MeOH O2 4802 4.285 5.474 3.525 -0.4298 0.2688 -0.1342 1601MeOH H3 4803 4.305 5.571 3.515 -0.4047 0.1375 -1.6351 1602MeOH Me1 4804 4.758 5.090 3.946 -0.0449 0.1591 0.0756 1602MeOH O2 4805 4.778 5.125 3.817 0.2834 0.6393 0.2563 1602MeOH H3 4806 4.861 5.076 3.788 -1.2944 -0.9552 -1.9714 1603MeOH Me1 4807 3.928 5.517 3.042 0.1452 -0.0379 -0.3054 1603MeOH O2 4808 4.063 5.503 3.052 0.0801 -0.2409 0.3045 1603MeOH H3 4809 4.095 5.413 3.024 -1.8767 -1.1876 0.9538 1604MeOH Me1 4810 3.131 3.830 2.616 -0.0210 0.0086 0.9083 1604MeOH O2 4811 3.178 3.727 2.539 -0.4115 0.2827 0.2938 1604MeOH H3 4812 3.096 3.674 2.514 0.4761 -1.0531 0.1182 1605MeOH Me1 4813 3.263 5.620 3.173 -0.3349 0.6128 0.1915 1605MeOH O2 4814 3.224 5.665 3.051 -0.2270 -0.7301 -0.3593 1605MeOH H3 4815 3.292 5.651 2.980 0.4551 -1.2878 0.3860 1606MeOH Me1 4816 3.705 5.183 2.918 -0.5693 0.0083 -0.2323 1606MeOH O2 4817 3.766 5.242 3.024 0.1566 -0.0278 -0.6171 1606MeOH H3 4818 3.728 5.201 3.107 -0.8097 2.3943 0.2566 1607MeOH Me1 4819 3.333 5.982 3.713 0.3466 0.2113 -0.5328 1607MeOH O2 4820 3.419 5.897 3.776 -0.0259 0.2177 -0.0108 1607MeOH H3 4821 3.373 5.817 3.815 -2.2871 -0.1048 -3.0114 1608MeOH Me1 4822 3.064 5.945 2.896 0.5710 0.2130 -0.1287 1608MeOH O2 4823 3.176 5.943 2.974 0.2561 -0.3475 0.3136 1608MeOH H3 4824 3.178 5.856 3.023 -2.3472 0.9282 2.9880 1609MeOH Me1 4825 4.642 4.774 3.098 -0.9295 0.1540 -0.1310 1609MeOH O2 4826 4.730 4.859 3.039 0.1409 -0.4886 0.5178 1609MeOH H3 4827 4.727 4.829 2.944 -0.9993 0.0143 0.3845 1610MeOH Me1 4828 4.808 5.521 2.586 -0.2293 -0.6367 0.8652 1610MeOH O2 4829 4.721 5.464 2.498 0.2886 0.1075 -0.1542 1610MeOH H3 4830 4.732 5.509 2.410 1.5704 2.3046 1.0379 1611MeOH Me1 4831 4.830 4.653 3.616 0.6898 0.1571 -0.2664 1611MeOH O2 4832 4.787 4.766 3.555 0.2851 0.2054 0.1024 1611MeOH H3 4833 4.690 4.765 3.532 0.0785 0.4645 0.9520 1612MeOH Me1 4834 4.650 5.990 3.061 0.3272 0.0818 -0.1308 1612MeOH O2 4835 4.633 5.858 3.090 0.3142 0.1653 0.2423 1612MeOH H3 4836 4.623 5.817 3.000 0.0273 1.1523 -0.1874 1613MeOH Me1 4837 3.849 4.661 3.740 1.0035 0.3517 0.2314 1613MeOH O2 4838 3.798 4.565 3.821 0.5143 0.1860 -0.2644 1613MeOH H3 4839 3.847 4.482 3.794 1.6006 0.1538 1.6268 1614MeOH Me1 4840 4.642 5.733 2.318 -0.0423 -0.0005 0.0274 1614MeOH O2 4841 4.735 5.635 2.306 0.0186 0.0029 0.4400 1614MeOH H3 4842 4.803 5.678 2.246 -1.3124 0.3629 -0.8843 1615MeOH Me1 4843 4.071 5.123 3.129 0.1794 0.2356 -0.1146 1615MeOH O2 4844 4.046 5.211 3.029 -0.2415 0.0807 -0.1494 1615MeOH H3 4845 3.955 5.250 3.044 0.7642 1.7024 2.4123 1616MeOH Me1 4846 2.962 4.073 3.426 0.1490 -0.4514 -0.5476 1616MeOH O2 4847 2.936 3.945 3.388 -0.1401 -0.5439 -0.0297 1616MeOH H3 4848 2.886 3.894 3.459 0.4060 -0.3497 0.5024 1617MeOH Me1 4849 3.593 5.615 2.441 -0.2734 -0.7873 0.3285 1617MeOH O2 4850 3.494 5.534 2.395 0.0005 -0.1780 -1.4017 1617MeOH H3 4851 3.518 5.517 2.299 -1.0089 1.7547 -2.0448 1618MeOH Me1 4852 5.088 4.956 3.608 -0.3756 -0.5541 0.0853 1618MeOH O2 4853 4.969 4.936 3.672 -0.0804 0.3250 0.9293 1618MeOH H3 4854 4.923 4.866 3.617 0.7382 1.9866 -2.0904 1619MeOH Me1 4855 3.619 4.335 2.187 0.1893 0.0287 0.1344 1619MeOH O2 4856 3.568 4.456 2.149 -0.4604 -0.1640 0.3689 1619MeOH H3 4857 3.611 4.532 2.197 1.4658 -0.7775 -0.2588 1620MeOH Me1 4858 3.013 5.732 3.474 0.3433 -0.2121 0.0867 1620MeOH O2 4859 3.014 5.861 3.518 -0.3505 0.0799 -0.7218 1620MeOH H3 4860 3.112 5.875 3.504 -0.0596 -0.8948 0.1679 1621MeOH Me1 4861 4.904 3.984 2.581 -0.1572 -0.9329 -0.2846 1621MeOH O2 4862 4.886 3.932 2.705 -0.4508 0.3245 0.2174 1621MeOH H3 4863 4.936 3.984 2.774 -2.2150 0.8087 1.2011 1622MeOH Me1 4864 3.904 5.250 3.734 -0.5097 -0.3949 0.3238 1622MeOH O2 4865 3.786 5.256 3.666 -0.1467 0.5472 -0.2378 1622MeOH H3 4866 3.745 5.166 3.682 0.8232 0.0869 -0.2753 1623MeOH Me1 4867 4.993 5.712 2.879 0.1990 -0.4740 -0.3144 1623MeOH O2 4868 4.908 5.806 2.929 0.7620 -0.4151 0.5394 1623MeOH H3 4869 4.884 5.767 3.019 -1.8860 3.4302 1.7423 1624MeOH Me1 4870 4.507 3.811 3.510 -0.5000 0.0726 -0.4766 1624MeOH O2 4871 4.405 3.819 3.600 -0.2821 -0.2624 -0.1945 1624MeOH H3 4872 4.444 3.772 3.679 -1.4636 3.1432 2.7013 1625MeOH Me1 4873 4.189 3.747 3.008 0.0936 -0.3415 -0.1716 1625MeOH O2 4874 4.325 3.735 3.004 0.2214 0.9818 -0.2331 1625MeOH H3 4875 4.347 3.689 2.918 -0.5223 0.2006 -0.0254 1626MeOH Me1 4876 3.983 4.088 3.102 0.1565 0.4404 0.1998 1626MeOH O2 4877 3.953 4.177 3.201 0.2473 0.3864 0.2759 1626MeOH H3 4878 4.028 4.244 3.199 -0.7596 1.5747 1.0128 1627MeOH Me1 4879 2.778 4.448 2.898 -0.7180 0.3512 0.8173 1627MeOH O2 4880 2.827 4.394 2.784 -0.0346 0.3863 1.0890 1627MeOH H3 4881 2.912 4.443 2.764 -0.0185 -0.1683 -0.3640 1628MeOH Me1 4882 4.755 5.911 2.669 -0.6508 -0.1125 0.4135 1628MeOH O2 4883 4.838 5.986 2.747 0.0543 0.2320 -0.6539 1628MeOH H3 4884 4.882 5.924 2.812 0.4766 0.3926 -0.7856 1629MeOH Me1 4885 3.035 3.743 2.186 0.4079 0.0856 0.1348 1629MeOH O2 4886 2.922 3.667 2.189 0.2276 0.3770 0.8522 1629MeOH H3 4887 2.939 3.615 2.273 1.2864 -2.2399 -0.8370 1630MeOH Me1 4888 3.832 3.981 4.030 0.2062 -0.0502 0.3038 1630MeOH O2 4889 3.954 4.009 3.977 -0.0311 0.1685 -0.1326 1630MeOH H3 4890 3.992 3.924 3.939 -1.3641 0.2920 -1.8294 1631MeOH Me1 4891 3.297 5.558 3.811 -0.9553 -0.2515 -0.5932 1631MeOH O2 4892 3.273 5.687 3.848 0.0314 -0.1769 -0.1750 1631MeOH H3 4893 3.174 5.688 3.861 0.0356 -2.8044 0.5859 1632MeOH Me1 4894 2.788 5.215 2.960 0.0954 -0.3826 0.0079 1632MeOH O2 4895 2.654 5.212 2.934 0.2101 0.1934 -0.6703 1632MeOH H3 4896 2.606 5.208 3.022 -0.0106 1.6506 -0.6993 1633MeOH Me1 4897 3.580 5.755 3.269 -0.2780 0.2645 -0.2113 1633MeOH O2 4898 3.530 5.788 3.391 -0.2099 0.0389 -0.1222 1633MeOH H3 4899 3.602 5.756 3.453 -0.5378 -1.9067 -0.6822 1634MeOH Me1 4900 2.751 3.678 3.938 0.3475 0.0185 0.0638 1634MeOH O2 4901 2.792 3.558 3.890 0.2027 0.1256 -0.3316 1634MeOH H3 4902 2.714 3.521 3.840 -0.9076 -0.4317 1.6934 1635MeOH Me1 4903 4.245 4.129 2.356 0.4113 -0.2999 0.4713 1635MeOH O2 4904 4.281 4.051 2.251 -0.0289 -0.3239 0.3364 1635MeOH H3 4905 4.204 3.991 2.228 0.1766 0.2830 -2.2586 1636MeOH Me1 4906 3.231 5.206 3.593 0.3870 -0.6504 0.6510 1636MeOH O2 4907 3.225 5.313 3.509 -0.6160 -0.7591 0.5759 1636MeOH H3 4908 3.150 5.296 3.446 -0.1985 -1.0207 0.1440 1637MeOH Me1 4909 4.563 5.357 3.673 -0.1731 -0.5408 -0.0886 1637MeOH O2 4910 4.558 5.262 3.770 0.6676 0.4197 0.9146 1637MeOH H3 4911 4.649 5.222 3.779 0.0006 -0.7590 3.1265 1638MeOH Me1 4912 4.056 4.915 3.542 -0.0150 -0.1609 0.3907 1638MeOH O2 4913 4.025 5.036 3.490 -0.0408 -0.3579 -0.0582 1638MeOH H3 4914 4.107 5.079 3.452 -0.5182 0.4969 -0.1564 1639MeOH Me1 4915 4.561 5.806 3.830 -0.3376 -0.1071 -0.4181 1639MeOH O2 4916 4.502 5.834 3.949 -0.3218 0.3069 -0.5067 1639MeOH H3 4917 4.571 5.887 3.998 -1.5244 1.4944 -0.0277 1640MeOH Me1 4918 4.880 3.885 3.098 0.4787 0.5376 0.4474 1640MeOH O2 4919 4.804 3.909 3.208 0.2176 -0.2713 0.4516 1640MeOH H3 4920 4.860 3.879 3.286 0.3386 -1.7347 -0.1627 1641MeOH Me1 4921 3.012 5.451 2.311 -0.3651 -0.0129 -0.1013 1641MeOH O2 4922 2.978 5.319 2.312 -0.0306 -0.1015 -0.3933 1641MeOH H3 4923 2.880 5.307 2.296 -0.8067 2.1115 1.9345 1642MeOH Me1 4924 2.896 5.600 2.994 0.1473 0.0658 -0.2649 1642MeOH O2 4925 2.803 5.689 2.949 0.3873 0.3636 -0.1686 1642MeOH H3 4926 2.770 5.746 3.025 0.2140 -2.1960 1.8286 1643MeOH Me1 4927 5.018 5.363 3.237 -0.2392 0.1676 -0.2639 1643MeOH O2 4928 5.063 5.261 3.160 0.8862 -0.1377 0.7595 1643MeOH H3 4929 4.984 5.199 3.163 -1.3069 2.4805 0.4288 1644MeOH Me1 4930 3.526 4.268 2.850 -0.5489 -0.8823 -0.5030 1644MeOH O2 4931 3.571 4.290 2.724 0.1565 -0.1219 -0.1256 1644MeOH H3 4932 3.657 4.239 2.728 -0.6702 -1.6274 -0.7634 1645MeOH Me1 4933 4.012 3.790 2.407 -0.6569 -0.1038 0.0236 1645MeOH O2 4934 4.141 3.831 2.419 -0.4656 -0.4803 -0.6653 1645MeOH H3 4935 4.187 3.794 2.338 -2.1057 0.4708 -2.1002 1646MeOH Me1 4936 4.506 4.410 3.375 0.2493 0.0534 -0.3608 1646MeOH O2 4937 4.599 4.505 3.349 0.1739 0.2347 0.0273 1646MeOH H3 4938 4.561 4.594 3.372 -1.2867 0.0108 -1.3396 1647MeOH Me1 4939 4.843 5.695 3.634 -0.4291 -0.0189 0.9058 1647MeOH O2 4940 4.886 5.766 3.741 -0.0207 0.7665 0.2332 1647MeOH H3 4941 4.878 5.702 3.817 -2.5217 -0.8609 -1.2665 1648MeOH Me1 4942 3.715 4.959 2.620 0.3966 -0.4990 0.3219 1648MeOH O2 4943 3.737 4.896 2.739 -0.0226 -0.0690 0.6319 1648MeOH H3 4944 3.649 4.901 2.787 0.0136 -3.0077 1.1515 1649MeOH Me1 4945 3.049 4.670 2.675 -0.3297 -0.0310 -0.1445 1649MeOH O2 4946 3.037 4.535 2.686 0.3439 -0.0789 0.0324 1649MeOH H3 4947 2.991 4.498 2.606 0.6102 -0.7356 0.1786 1650MeOH Me1 4948 4.458 5.695 2.827 0.2087 -0.6204 -0.5186 1650MeOH O2 4949 4.583 5.732 2.867 -0.1715 0.1833 -0.0431 1650MeOH H3 4950 4.637 5.648 2.870 0.4335 0.2610 -3.6277 1651MeOH Me1 4951 4.471 4.576 2.812 -0.0078 0.3467 -0.2567 1651MeOH O2 4952 4.601 4.565 2.850 -0.1446 0.0901 0.1499 1651MeOH H3 4953 4.597 4.471 2.883 2.2011 -0.2273 -0.2652 1652MeOH Me1 4954 2.935 3.926 4.178 -0.3768 -0.0871 0.0532 1652MeOH O2 4955 2.855 4.026 4.223 -0.0685 0.3215 -0.3043 1652MeOH H3 4956 2.857 4.030 4.323 -1.1663 2.2241 -0.2986 1653MeOH Me1 4957 4.639 5.434 3.020 0.2828 0.0058 0.1115 1653MeOH O2 4958 4.724 5.480 2.924 0.0477 0.1319 -0.0380 1653MeOH H3 4959 4.779 5.404 2.890 -1.9441 -1.9361 1.0200 1654MeOH Me1 4960 2.971 5.047 3.763 0.0923 -0.3651 0.1828 1654MeOH O2 4961 2.988 4.914 3.785 -0.0372 -0.3576 0.3315 1654MeOH H3 4962 2.983 4.872 3.694 2.5812 0.2334 -0.1963 1655MeOH Me1 4963 3.960 5.797 2.184 -0.2237 -0.2473 -0.2095 1655MeOH O2 4964 3.992 5.785 2.315 -0.1828 -0.7025 -0.2566 1655MeOH H3 4965 4.066 5.718 2.323 0.1164 -0.6933 -2.3905 1656MeOH Me1 4966 4.230 3.741 4.138 0.1496 0.1241 0.2373 1656MeOH O2 4967 4.274 3.817 4.034 0.2767 -0.0441 0.1682 1656MeOH H3 4968 4.204 3.811 3.963 -0.6511 4.5050 0.3945 1657MeOH Me1 4969 3.737 5.729 3.675 -0.9802 -0.0464 -0.3604 1657MeOH O2 4970 3.736 5.705 3.541 0.2054 -0.2491 -0.3435 1657MeOH H3 4971 3.762 5.610 3.525 1.8920 0.2505 -0.7539 1658MeOH Me1 4972 3.417 5.187 2.634 -0.0454 -0.7551 0.0523 1658MeOH O2 4973 3.299 5.252 2.655 0.3625 0.1698 -0.5084 1658MeOH H3 4974 3.273 5.326 2.592 1.2653 0.0590 -1.0427 1659MeOH Me1 4975 4.121 4.747 3.126 -0.1026 0.6342 -0.2809 1659MeOH O2 4976 4.026 4.693 3.046 0.0475 0.1489 -0.1372 1659MeOH H3 4977 4.024 4.749 2.963 0.3909 0.6953 0.2197 1660MeOH Me1 4978 2.580 4.939 4.093 -0.1472 -0.1108 -0.0701 1660MeOH O2 4979 2.551 5.070 4.117 -0.3865 -0.0700 -0.5777 1660MeOH H3 4980 2.557 5.069 4.216 -0.0441 0.9894 -0.5758 1661MeOH Me1 4981 3.997 4.228 3.652 -0.4954 -0.3352 -0.1005 1661MeOH O2 4982 3.894 4.295 3.710 0.1011 0.4756 0.0431 1661MeOH H3 4983 3.814 4.236 3.698 1.0260 -0.5928 -1.2054 1662MeOH Me1 4984 3.986 6.026 3.853 -0.3283 0.6659 -0.5195 1662MeOH O2 4985 3.900 6.030 3.959 -0.3075 -0.3787 -0.4507 1662MeOH H3 4986 3.807 6.026 3.923 0.0661 0.2537 -1.5334 1663MeOH Me1 4987 3.318 5.135 3.156 0.1798 -0.1533 0.1797 1663MeOH O2 4988 3.384 5.076 3.053 0.1873 0.2381 -0.0424 1663MeOH H3 4989 3.319 5.066 2.977 1.5944 1.0134 -1.3936 1664MeOH Me1 4990 3.816 4.231 2.553 0.3083 0.0422 0.3332 1664MeOH O2 4991 3.821 4.195 2.684 -0.3185 -0.4251 0.2338 1664MeOH H3 4992 3.850 4.099 2.688 -0.7407 -0.6371 -1.3031 1665MeOH Me1 4993 2.892 4.876 3.138 -0.1476 0.5630 0.0946 1665MeOH O2 4994 2.975 4.840 3.037 -0.3937 -0.1427 0.1407 1665MeOH H3 4995 2.996 4.742 3.037 -1.0748 -0.2972 0.8946 1666MeOH Me1 4996 4.250 5.147 3.760 0.1017 0.5793 -0.2220 1666MeOH O2 4997 4.373 5.101 3.795 -0.3042 -0.1901 0.2250 1666MeOH H3 4998 4.447 5.165 3.774 -0.9733 -0.3884 -3.3431 1667MeOH Me1 4999 2.848 3.959 3.789 0.5695 -0.1617 -0.6069 1667MeOH O2 5000 2.931 4.066 3.805 0.4578 -0.1460 -0.1083 1667MeOH H3 5001 2.866 4.140 3.789 -1.1177 -1.3563 0.4397 1668MeOH Me1 5002 3.858 3.854 2.803 -0.1322 0.2111 -0.3743 1668MeOH O2 5003 3.910 3.963 2.741 0.2205 0.0173 -0.4255 1668MeOH H3 5004 4.006 3.944 2.722 -0.2887 -2.7768 -0.6647 1669MeOH Me1 5005 3.447 5.463 2.910 0.6716 -0.1837 0.2272 1669MeOH O2 5006 3.445 5.599 2.909 0.3489 -0.1873 -0.0074 1669MeOH H3 5007 3.542 5.625 2.909 0.5526 -0.8124 1.9477 1670MeOH Me1 5008 5.050 5.762 2.494 -0.3337 -0.2436 -1.0106 1670MeOH O2 5009 5.153 5.673 2.498 0.5903 0.8430 0.0528 1670MeOH H3 5010 5.236 5.726 2.478 0.7300 0.0398 -1.6488 1671MeOH Me1 5011 3.208 5.592 2.606 -0.1099 0.5132 -0.1554 1671MeOH O2 5012 3.263 5.494 2.530 -0.5462 0.0331 0.1470 1671MeOH H3 5013 3.346 5.526 2.486 -1.1916 1.7470 0.1109 1672MeOH Me1 5014 2.872 4.411 2.362 0.2863 0.1165 -0.1528 1672MeOH O2 5015 2.943 4.493 2.444 0.1347 0.5179 -0.4203 1672MeOH H3 5016 3.039 4.471 2.425 0.1601 -1.5790 1.6483 1673MeOH Me1 5017 4.816 4.328 3.930 -0.3714 0.1358 -0.2507 1673MeOH O2 5018 4.915 4.371 3.846 0.0158 0.0448 0.1539 1673MeOH H3 5019 4.886 4.333 3.758 0.4014 -0.6188 0.3140 1674MeOH Me1 5020 4.530 4.238 2.808 -0.3078 0.0829 -0.1752 1674MeOH O2 5021 4.582 4.294 2.920 -0.2605 -0.0646 -0.1236 1674MeOH H3 5022 4.593 4.221 2.988 -1.3196 0.1729 0.3270 1675MeOH Me1 5023 3.987 3.900 3.456 -0.2548 0.2422 -0.3214 1675MeOH O2 5024 4.069 3.854 3.553 -0.2279 0.8333 -0.0562 1675MeOH H3 5025 4.158 3.899 3.545 -0.2997 1.1443 0.8097 1676MeOH Me1 5026 4.037 5.263 2.700 0.4469 0.2837 -0.2718 1676MeOH O2 5027 4.152 5.256 2.772 0.2427 0.0039 0.0284 1676MeOH H3 5028 4.129 5.249 2.869 0.5817 0.8088 0.1753 1677MeOH Me1 5029 3.143 4.181 2.853 0.6446 -0.0080 -0.0774 1677MeOH O2 5030 3.125 4.282 2.942 -0.5631 0.1447 -0.4763 1677MeOH H3 5031 3.193 4.271 3.015 -0.9562 -0.4745 -0.1921 1678MeOH Me1 5032 4.838 4.767 2.296 0.0005 0.2872 -0.2297 1678MeOH O2 5033 4.784 4.672 2.214 0.0079 0.2099 -0.1449 1678MeOH H3 5034 4.870 4.631 2.184 -0.9592 -3.5151 1.5792 1679MeOH Me1 5035 3.916 4.967 3.944 0.0849 0.3186 -0.2479 1679MeOH O2 5036 3.929 5.027 4.065 -0.1785 -0.6502 0.2686 1679MeOH H3 5037 3.991 5.103 4.047 0.7599 -1.6255 -0.7602 1680MeOH Me1 5038 3.212 5.262 4.106 0.2187 -0.3988 -0.0623 1680MeOH O2 5039 3.184 5.185 4.215 0.6683 -0.0241 0.3172 1680MeOH H3 5040 3.148 5.099 4.178 0.0441 0.3233 0.0976 1681MeOH Me1 5041 4.554 3.862 2.859 0.4214 -0.1218 0.2217 1681MeOH O2 5042 4.646 3.829 2.765 -0.0882 0.1693 -0.3861 1681MeOH H3 5043 4.737 3.867 2.783 -0.0772 -0.0462 0.0250 1682MeOH Me1 5044 3.237 4.083 3.198 -0.0774 0.7071 -0.0891 1682MeOH O2 5045 3.275 4.198 3.137 -0.0890 0.4133 -0.6536 1682MeOH H3 5046 3.364 4.228 3.172 -1.0404 3.1363 -0.3593 1683MeOH Me1 5047 3.668 4.030 3.314 0.0357 -0.3506 0.1569 1683MeOH O2 5048 3.693 4.151 3.256 0.1186 -0.3604 0.1729 1683MeOH H3 5049 3.789 4.163 3.232 -0.7577 2.7581 -2.4166 1684MeOH Me1 5050 3.442 3.910 3.002 -0.5521 0.2004 -0.5044 1684MeOH O2 5051 3.470 3.780 3.026 0.1243 0.4230 -0.0487 1684MeOH H3 5052 3.446 3.739 2.937 1.6058 2.6238 -1.5422 1685MeOH Me1 5053 2.654 3.949 2.417 0.2552 -1.1043 -0.3063 1685MeOH O2 5054 2.779 4.002 2.430 -0.3320 0.0874 0.6392 1685MeOH H3 5055 2.778 4.059 2.513 -0.3629 0.3807 0.4390 1686MeOH Me1 5056 5.022 5.439 2.297 0.1095 -0.0369 -0.2665 1686MeOH O2 5057 5.145 5.450 2.354 0.0433 0.2168 -0.1724 1686MeOH H3 5058 5.137 5.528 2.415 1.2171 0.8321 -0.7719 1687MeOH Me1 5059 4.795 4.246 3.518 -0.1420 0.1156 -0.1070 1687MeOH O2 5060 4.904 4.227 3.596 -0.4425 -0.4757 0.1708 1687MeOH H3 5061 4.964 4.149 3.577 0.2658 -0.2720 1.4009 1688MeOH Me1 5062 3.412 4.800 2.874 0.4180 0.3305 0.0969 1688MeOH O2 5063 3.497 4.906 2.884 0.0537 0.6905 -0.5214 1688MeOH H3 5064 3.459 4.977 2.943 1.1089 -0.0355 1.1112 1689MeOH Me1 5065 5.013 4.677 3.312 -0.1455 0.0334 1.0517 1689MeOH O2 5066 5.045 4.547 3.285 -0.2307 0.2087 0.0669 1689MeOH H3 5067 4.959 4.499 3.266 -0.4577 0.4650 0.4323 1690MeOH Me1 5068 3.943 4.550 2.412 0.1427 0.0121 0.0474 1690MeOH O2 5069 3.965 4.644 2.508 0.2331 0.3085 -0.2659 1690MeOH H3 5070 3.914 4.610 2.587 -0.7940 2.3377 0.0104 1691MeOH Me1 5071 4.064 4.886 2.733 -0.4475 -0.2136 0.2864 1691MeOH O2 5072 3.982 4.819 2.819 -0.9449 0.2358 0.1737 1691MeOH H3 5073 3.888 4.837 2.790 -0.0710 2.9265 -1.3631 1692MeOH Me1 5074 4.200 4.494 3.490 -0.8238 -0.3216 -0.4383 1692MeOH O2 5075 4.171 4.559 3.375 0.3832 0.5908 -0.2457 1692MeOH H3 5076 4.078 4.597 3.376 0.3421 0.4826 0.2330 1693MeOH Me1 5077 4.203 5.597 2.465 0.2847 -0.4095 0.1872 1693MeOH O2 5078 4.145 5.588 2.342 0.0978 0.5124 0.2030 1693MeOH H3 5079 4.116 5.493 2.339 0.2052 0.5025 -1.1054 1694MeOH Me1 5080 4.846 3.725 2.277 -0.1252 0.2741 0.0093 1694MeOH O2 5081 4.773 3.677 2.173 0.2471 0.0804 -0.1652 1694MeOH H3 5082 4.789 3.743 2.100 0.8399 -0.2109 -0.3022 1695MeOH Me1 5083 3.664 5.193 2.106 -0.8891 0.4631 -0.4747 1695MeOH O2 5084 3.645 5.143 1.981 0.0181 -0.2323 -0.3420 1695MeOH H3 5085 3.550 5.112 1.979 0.0331 -0.2401 -1.4838 1696MeOH Me1 5086 4.315 5.103 2.333 -0.2808 -0.0478 -0.0982 1696MeOH O2 5087 4.188 5.117 2.378 -0.1183 0.0756 0.3285 1696MeOH H3 5088 4.160 5.021 2.385 0.6567 -0.2188 -0.4809 1697MeOH Me1 5089 3.473 4.609 2.571 0.4465 0.1177 -0.1440 1697MeOH O2 5090 3.607 4.614 2.546 0.2980 0.4615 -0.8857 1697MeOH H3 5091 3.649 4.569 2.624 -2.6563 -1.7394 -0.3706 1698MeOH Me1 5092 3.011 4.472 3.350 -0.5586 0.2153 0.3020 1698MeOH O2 5093 3.025 4.555 3.457 0.1022 0.4281 0.0559 1698MeOH H3 5094 3.056 4.497 3.532 -0.8280 2.2071 1.9324 1699MeOH Me1 5095 2.899 5.808 2.519 0.5313 -0.3827 0.0717 1699MeOH O2 5096 2.798 5.792 2.429 0.5189 -0.2181 0.0558 1699MeOH H3 5097 2.834 5.835 2.346 0.3338 0.2829 0.2315 1700MeOH Me1 5098 2.989 4.892 4.158 -0.1563 0.1416 0.0843 1700MeOH O2 5099 3.119 4.930 4.174 -0.1264 0.0125 0.1466 1700MeOH H3 5100 3.165 4.888 4.096 -1.2040 -0.7929 -0.0907 1701MeOH Me1 5101 2.753 4.903 2.779 -0.6886 0.2374 -0.0479 1701MeOH O2 5102 2.797 4.906 2.650 -0.6087 0.5163 -0.0140 1701MeOH H3 5103 2.798 5.000 2.616 1.3958 0.1723 -1.0767 1702MeOH Me1 5104 5.048 4.170 2.936 -0.1192 0.3077 0.2113 1702MeOH O2 5105 4.952 4.141 2.844 0.3892 -0.1561 -0.1787 1702MeOH H3 5106 4.904 4.224 2.816 -3.2168 -1.9355 0.1766 1703MeOH Me1 5107 4.714 3.654 4.084 -0.1837 0.7846 -0.0162 1703MeOH O2 5108 4.675 3.618 3.959 0.2385 -0.4042 0.1866 1703MeOH H3 5109 4.576 3.607 3.951 0.2701 -0.9717 0.4795 1704MeOH Me1 5110 3.680 5.234 4.128 0.2992 0.0009 0.0803 1704MeOH O2 5111 3.675 5.233 4.264 -0.3756 -0.6216 0.0590 1704MeOH H3 5112 3.579 5.247 4.288 -0.9087 1.0981 -2.6923 1705MeOH Me1 5113 3.101 4.475 3.756 -0.1607 -0.1363 0.0206 1705MeOH O2 5114 3.114 4.392 3.650 0.1326 -0.0332 -0.0245 1705MeOH H3 5115 3.173 4.315 3.674 2.8225 1.8491 -0.0359 1706MeOH Me1 5116 4.380 5.164 3.388 0.0450 -0.0340 0.2503 1706MeOH O2 5117 4.258 5.197 3.441 0.0916 0.1808 0.2251 1706MeOH H3 5118 4.275 5.289 3.475 0.7422 0.1050 0.1381 1707MeOH Me1 5119 4.499 4.307 4.178 0.0439 0.1829 0.3080 1707MeOH O2 5120 4.377 4.315 4.239 -0.0858 0.0773 0.0597 1707MeOH H3 5121 4.307 4.360 4.184 -0.2204 3.4117 2.7029 1708MeOH Me1 5122 3.523 5.092 3.786 -0.2944 -0.8191 0.3745 1708MeOH O2 5123 3.638 5.061 3.720 -0.1420 0.8878 -0.1899 1708MeOH H3 5124 3.623 4.982 3.661 -0.3264 1.5214 -1.0070 1709MeOH Me1 5125 3.447 4.876 3.490 0.2249 0.6216 0.3633 1709MeOH O2 5126 3.553 4.838 3.567 0.2863 0.3237 0.1368 1709MeOH H3 5127 3.574 4.741 3.558 -0.6647 0.1742 -0.6623 1710MeOH Me1 5128 3.537 5.854 2.178 -0.1538 -0.0605 0.0578 1710MeOH O2 5129 3.633 5.901 2.093 0.1489 0.0969 0.4798 1710MeOH H3 5130 3.675 5.980 2.139 -1.8065 1.0004 0.8282 1711MeOH Me1 5131 4.133 5.275 4.128 0.2576 0.2153 -0.0792 1711MeOH O2 5132 4.046 5.277 4.023 0.6523 -0.0111 -0.4173 1711MeOH H3 5133 3.998 5.365 4.013 -0.5493 -0.5322 0.4678 1712MeOH Me1 5134 5.024 3.881 3.913 -0.5452 0.3622 -0.2148 1712MeOH O2 5135 5.120 3.977 3.915 -0.0102 -0.1667 -0.1202 1712MeOH H3 5136 5.134 4.009 4.009 1.1435 -3.5805 1.0323 1713MeOH Me1 5137 4.050 5.748 2.799 -0.1721 0.5716 -0.0970 1713MeOH O2 5138 4.163 5.816 2.834 0.1970 -0.0308 -0.0821 1713MeOH H3 5139 4.182 5.798 2.930 1.3396 3.7489 0.5607 1714MeOH Me1 5140 4.363 4.150 3.559 0.8288 -0.6304 -0.1471 1714MeOH O2 5141 4.275 4.059 3.609 0.2093 -0.0779 -0.2096 1714MeOH H3 5142 4.324 3.977 3.640 -0.5956 -0.9078 -1.0825 1715MeOH Me1 5143 4.622 4.031 3.796 0.0617 -0.7828 -0.7324 1715MeOH O2 5144 4.494 4.005 3.833 0.1921 -0.4748 -0.0460 1715MeOH H3 5145 4.503 3.968 3.925 1.3380 -2.1075 -0.7708 1716MeOH Me1 5146 2.596 4.076 3.511 -0.4633 -0.0431 0.0108 1716MeOH O2 5147 2.527 3.997 3.597 -0.3568 0.0661 0.1955 1716MeOH H3 5148 2.544 4.023 3.692 0.5737 -0.4120 0.1765 1717MeOH Me1 5149 5.100 4.907 2.542 -0.4712 0.1396 -0.0655 1717MeOH O2 5150 5.007 4.846 2.620 -0.1403 -0.1360 0.1165 1717MeOH H3 5151 5.023 4.883 2.711 1.8787 1.1105 -0.6897 1718MeOH Me1 5152 5.027 4.671 3.907 0.3108 -0.1001 -0.1125 1718MeOH O2 5153 5.055 4.553 3.970 -0.3229 -0.1509 0.0786 1718MeOH H3 5154 5.029 4.471 3.920 1.4813 -0.1268 -0.9719 1719MeOH Me1 5155 2.659 5.816 3.640 0.2419 0.2166 -0.0583 1719MeOH O2 5156 2.781 5.841 3.696 0.1418 0.4573 0.0523 1719MeOH H3 5157 2.844 5.879 3.628 1.2037 2.4750 2.0648 1720MeOH Me1 5158 3.947 5.296 2.228 0.1996 -0.1625 0.5415 1720MeOH O2 5159 4.009 5.314 2.347 -0.1058 -0.2883 0.7220 1720MeOH H3 5160 4.083 5.249 2.363 0.1996 0.3219 1.8874 1721MeOH Me1 5161 4.319 3.715 2.129 -0.0212 0.6700 0.2604 1721MeOH O2 5162 4.307 3.704 2.263 0.4898 -0.0492 0.2528 1721MeOH H3 5163 4.398 3.687 2.302 -0.7205 -1.8165 2.6300 1722MeOH Me1 5164 3.398 4.263 4.084 -0.5687 -0.3021 0.0238 1722MeOH O2 5165 3.295 4.342 4.044 -0.4501 -0.4121 -0.4965 1722MeOH H3 5166 3.227 4.282 4.002 -0.0953 0.0392 -1.7601 1723MeOH Me1 5167 2.989 5.252 3.236 0.5445 0.2330 -0.2793 1723MeOH O2 5168 3.004 5.264 3.371 0.2117 0.2922 -0.2475 1723MeOH H3 5169 2.915 5.302 3.397 -0.0910 -0.5558 -0.0362 1724MeOH Me1 5170 4.265 5.779 3.184 -0.2586 0.8003 -0.0341 1724MeOH O2 5171 4.149 5.760 3.116 -0.3061 -0.4270 0.3695 1724MeOH H3 5172 4.137 5.660 3.110 -0.9464 -0.3004 -0.8805 1725MeOH Me1 5173 4.914 5.845 3.298 -0.2750 -0.2653 0.4432 1725MeOH O2 5174 4.919 5.746 3.205 -0.2576 0.0912 0.0615 1725MeOH H3 5175 5.013 5.747 3.171 -0.5289 -0.2766 -0.7465 1726MeOH Me1 5176 4.797 5.166 2.857 0.2834 -0.0961 0.3704 1726MeOH O2 5177 4.866 5.278 2.824 -0.2135 -0.1318 -0.8022 1726MeOH H3 5178 4.957 5.244 2.799 -0.5369 -0.5540 -1.4398 1727MeOH Me1 5179 2.739 3.867 2.757 -0.0889 0.2045 -0.2415 1727MeOH O2 5180 2.654 3.761 2.751 -0.0643 0.1932 -0.3957 1727MeOH H3 5181 2.628 3.740 2.846 1.5975 1.5287 0.4147 1728MeOH Me1 5182 4.327 5.544 3.970 0.1900 -0.4675 0.0613 1728MeOH O2 5183 4.324 5.672 4.017 -0.3240 -0.3203 -0.3655 1728MeOH H3 5184 4.405 5.725 3.996 1.0874 -1.7207 1.2272 5.15376 4.85898 4.20802 0.00000 0.00000 1.71792 0.00000 -1.71792 2.42950 regressiontests-2026.2/complex/octahedron/grompp.mdp000066400000000000000000000253311510733302300226540ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: mark (1302) ; On host: gromacs ; At date: Thu Dec 11 12:13:15 2014 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0 dt = 0.002 nsteps = 20 ; For exact run continuation or redoing part of a run init_step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 100 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld-seed = 299383 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 10 emstep = 0.01 ; Max number of iterations in relax-shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 1000 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 10 nstvout = 0 nstfout = 10 ; Output frequency for energies to log file and energy file nstlog = 10 nstcalcenergy = 10 nstenergy = 10 ; Output frequency and precision for .xtc file nstxout-compressed = 0 compressed-x-precision = 1000 ; This selects the subset of atoms for the compressed ; trajectory file. You can select multiple groups. By ; default, all atoms will be written. compressed-x-grps = ; Selection of energy groups energygrps = ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups) cutoff-scheme = Verlet ; nblist update frequency nstlist = 10 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-tolerance = 0.001 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 1.4 ; long-range cut-off for switched potentials rlistlong = -1 nstcalclr = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = PME coulomb-modifier = Potential-shift-Verlet rcoulomb-switch = 0 rcoulomb = 1.4 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon-rf = 0 ; Method for doing Van der Waals vdw-type = cut-off vdw-modifier = Potential-shift-Verlet ; cut-off lengths rvdw-switch = 0 rvdw = 1.4 ; Apply long range dispersion corrections for Energy and Pressure DispCorr = no ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Separate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.15 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 0 fourier_ny = 0 fourier_nz = 0 ; EWALD/PME/PPPM parameters pme_order = 4 ewald_rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald_geometry = 3d epsilon_surface = 0 ; IMPLICIT SOLVENT ALGORITHM implicit-solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb-algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 1 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 1 ; Dielectric coefficient of the implicit solvent gb-epsilon-solvent = 80 ; Salt concentration in M for Generalized Born models gb-saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa-surface-tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling Tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc-grps = System ; Time constant (ps) and reference temperature (K) tau_t = 0.5 ref_t = 298 ; pressure coupling pcoupl = No pcoupltype = Isotropic nstpcouple = -1 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau-p = 1 compressibility = ref-p = ; Scaling of reference coordinates, No, All or COM refcoord-scaling = No ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = ; Number of time points to use for specifying annealing in each group annealing-npoints = ; List of times at the annealing points for each group annealing-time = ; Temp. at each annealing point, for each group. annealing-temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen-vel = no gen-temp = 300 gen-seed = -1 ; OPTIONS FOR BONDS constraints = all-bonds ; Type of constraint algorithm constraint-algorithm = LINCS ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = no ; Relative tolerance of shake shake-tol = 1e-05 ; Highest order in the expansion of the constraint coupling matrix lincs-order = 4 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 1 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp-excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype = wall-density = wall-ewald-zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant-force pull = no ; ENFORCED ROTATION ; Enforced rotation: No or Yes rotation = no ; Group to display and/or manipulate in interactive MD session IMD-group = ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Conservative ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre-fc = 1000 disre-tau = 0 ; Output frequency for pair distances to energy file nstdisreout = 100 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 100 ; Free energy variables free-energy = no couple-moltype = couple-lambda0 = vdw-q couple-lambda1 = vdw-q couple-intramol = no init-lambda = -1 init-lambda-state = -1 delta-lambda = 0 nstdhdl = 50 fep-lambdas = mass-lambdas = coul-lambdas = vdw-lambdas = bonded-lambdas = restraint-lambdas = temperature-lambdas = calc-lambda-neighbors = 1 init-lambda-weights = dhdl-print-energy = no sc-alpha = 0 sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; simulated tempering variables simulated-tempering = no simulated-tempering-scaling = geometric sim-temp-low = 300 sim-temp-high = 300 ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = E-xt = E-y = E-yt = E-z = E-zt = ; Ion/water position swapping for computational electrophysiology setups ; Swap positions along direction: no, X, Y, Z swapcoords = no ; AdResS parameters adress = no ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 regressiontests-2026.2/complex/octahedron/reference_d.edr000066400000000000000000000033401510733302300235770ustar00rootroot00000000000000& AnglekJ/molLJ (SR)kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-System_ R?`bM @!kL=%-<(볠@jۻ&JT@陟(2((2(@r"@@c~˧_>D@I ,WlW@;Ed@1P@W@r"@?_ R?zG{ ?`bM @770m'$`v@n n@nr]b@r-Tm@s+> nm@?|xꍔ"Dꍕ@@GO"Ǚ@GO2ײ/8ZW@zK6>@<$<@zK6?% uŷ`@<$<uŷb@I;/@VF!B@r-Tm?_ R?zG{ ?`bM @kXXHͺV0ܖGh@q^är>?Bc@&F,[9hZs@r(֨@ Yh> X@XrEV8 !R> @_(M@:!|!R>@:!{@$@Giv@W/gcX@f @W/gcX@k}rA֒=@fe=%@"~"$@r(֨?regressiontests-2026.2/complex/octahedron/reference_d.log000066400000000000000000000554301510733302300236150ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2023-dev-20220615-b6691e587c (double precision) (-: Copyright 1991-2023 The GROMACS Authors. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. Current GROMACS contributors: Mark Abraham Andrey Alekseenko Cathrine Bergh Christian Blau Eliane Briand Kevin Boyd Oliver Fleetwood Stefan Fleischmann Vytas Gapsys Gaurav Garg Gilles Gouaillardet Alan Gray Victor Holanda M. Eric Irrgang Joe Jordan Christoph Junghans Prashanth Kanduri Sebastian Kehl Sebastian Keller Carsten Kutzner Magnus Lundborg Pascal Merz Dmitry Morozov Szilard Pall Roland Schulz Michael Shirts David van der Spoel Alessandra Villa Sebastian Wingbermuehle Artem Zhmurov Previous GROMACS contributors: Emile Apol Rossen Apostolov James Barnett Herman J.C. Berendsen Par Bjelkmar Viacheslav Bolnykh Aldert van Buuren Carlo Camilloni Rudi van Drunen Anton Feenstra Gerrit Groenhof Bert de Groot Anca Hamuraru Vincent Hindriksen Aleksei Iupinov Dimitrios Karkoulis Peter Kasson Jiri Kraus Per Larsson Justin A. Lemkul Viveca Lindahl Erik Marklund Pieter Meulenhoff Vedran Miletic Teemu Murtola Sander Pronk Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Coordinated by the GROMACS project leaders: Paul Bauer, Berk Hess, and Erik Lindahl GROMACS: gmx mdrun, version 2023-dev-20220615-b6691e587c (double precision) Executable: /home/hess/gmx_main/build/reference/bin/gmx_d Data prefix: /home/hess/gmx_main (source tree) Working dir: /data/hess/regressiontests/complex/octahedron Process ID: 13909 Command line: gmx_d mdrun -deffnm reference_d GROMACS version: 2023-dev-20220615-b6691e587c GIT SHA1 hash: b6691e587c6496ab836a0b66649ece915e368a9c Precision: double Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/cc GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/c++ GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 processing units Hardware detected on host tcbl10.scilifelab.se: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz Family: 6 Model: 63 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Packages, cores, and logical processors: [indices refer to OS logical processors] Package 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] CPU limit set by OS: -1 Recommended max number of threads: 12 Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = 299383 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 10 nstvout = 0 nstfout = 10 nstlog = 10 nstcalcenergy = 10 nstenergy = 10 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.001 rlist = 1.401 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1.4 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1.4 DispCorr = No table-extension = 1 fourierspacing = 0.15 fourier-nx = 36 fourier-ny = 36 fourier-nz = 36 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 1e-05 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 12093 ref-t: 298 tau-t: 0.5 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 100, rlist from 1.401 to 1.538 Initializing Domain Decomposition on 1 ranks Dynamic load balancing: auto Using update groups, nr 1728, average size 3.0 atoms, max. radius 0.124 nm Minimum cell size due to atom displacement: 0.500 nm Using 0 separate PME ranks because: there are too few total ranks for efficient splitting Optimizing the DD grid for 1 cells with a minimum initial size of 0.500 nm The maximum allowed number of cells is: X 8 Y 8 Z 8 Domain decomposition grid 1 x 1 x 1, separate PME ranks 0 PME domain decomposition: 1 x 1 x 1 The initial number of communication pulses is: The initial domain decomposition cell size is: When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: The minimum size for domain decomposition cells is 1.786 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical cpu stride of 2 System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.448228 nm for Ewald Potential shift: LJ r^-12: -1.764e-02 r^-6: -1.328e-01, Ewald -7.143e-06 Initialized non-bonded Coulomb Ewald tables, spacing: 1.10e-03 size: 1270 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on common platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.138 nm, rlist 1.538 nm inner list: updated every 10 steps, buffer 0.001 nm, rlist 1.401 nm At tolerance 0.001 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.280 nm, rlist 1.680 nm inner list: updated every 10 steps, buffer 0.033 nm, rlist 1.433 nm Using full Lennard-Jones parameter combination matrix Removing pbc first time Linking all bonded interactions to atoms Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 3456 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 5184 Atoms Atom distribution over 1 domains: av 5184 stddev 0 min 5184 max 5184 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 1.86e-06 Initial temperature: 295.547 K Started mdrun on rank 0 Thu Jun 16 10:06:53 2022 Step Time 0 0.00000 Energies (kJ/mol) Angle LJ (SR) Coulomb (SR) Coul. recip. Potential 2.06471e+03 -1.27843e+04 -5.15274e+04 2.14867e+02 -6.20321e+04 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 1.48958e+04 -4.71363e+04 -4.71363e+04 2.96296e+02 1.57047e+02 Constr. rmsd 1.88639e-06 Step Time 10 0.02000 Energies (kJ/mol) Angle LJ (SR) Coulomb (SR) Coul. recip. Potential 2.39342e+03 -1.27344e+04 -5.14252e+04 2.40440e+02 -6.15257e+04 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 1.45578e+04 -4.69679e+04 -4.71024e+04 2.89574e+02 3.05636e+02 Constr. rmsd 1.54672e-06 Step Time 20 0.04000 Writing checkpoint, step 20 at Thu Jun 16 10:06:57 2022 Energies (kJ/mol) Angle LJ (SR) Coulomb (SR) Coul. recip. Potential 2.01084e+03 -1.24615e+04 -5.17734e+04 2.77923e+02 -6.19461e+04 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 1.49254e+04 -4.70207e+04 -4.71489e+04 2.96885e+02 7.69597e+02 Constr. rmsd 1.89712e-06 Energy conservation over simulation part #1 of length 0.04 ps, time 0 to 0.04 ps Conserved energy drift: -6.09e-02 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 3 frames Energies (kJ/mol) Angle LJ (SR) Coulomb (SR) Coul. recip. Potential 2.15632e+03 -1.26601e+04 -5.15753e+04 2.44410e+02 -6.18346e+04 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 1.47930e+04 -4.70416e+04 -4.71292e+04 2.94252e+02 4.10760e+02 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) 3.34261e+03 -1.62922e+03 -2.58950e+03 -1.62922e+03 6.51844e+03 3.49971e+02 -2.58950e+03 3.49971e+02 1.02197e+03 Pressure (bar) 5.06958e+02 4.77137e+02 9.16655e+02 4.77137e+02 -5.03637e+02 -1.11450e+02 9.16655e+02 -1.11450e+02 1.22896e+03 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 1.936790 17.431 0.5 NxN QSTab Elec. + LJ [F] 47.342592 1941.046 59.0 NxN QSTab Elec. + LJ [V&F] 7.890432 465.535 14.2 NxN QSTab Elec. [F] 13.150944 447.132 13.6 NxN QSTab Elec. [V&F] 2.191824 89.865 2.7 Calc Weights 0.326592 11.757 0.4 Spread Q Bspline 6.967296 13.935 0.4 Gather F Bspline 6.967296 41.804 1.3 3D-FFT 30.392208 243.138 7.4 Solve PME 0.027216 1.742 0.1 Reset In Box 0.005184 0.016 0.0 CG-CoM 0.010368 0.031 0.0 Angles 0.036288 6.096 0.2 Virial 0.015687 0.282 0.0 Stop-CM 0.010368 0.104 0.0 Calc-Ekin 0.031104 0.840 0.0 Lincs 0.079488 4.769 0.1 Lincs-Mat 0.476928 1.908 0.1 Constraint-V 0.152064 1.369 0.0 Constraint-Vir 0.010368 0.249 0.0 ----------------------------------------------------------------------------- Total 3289.048 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.016 0.052 0.3 Neighbor search 1 1 1 0.093 0.308 2.0 Force 1 1 21 3.945 13.019 83.1 PME mesh 1 1 21 0.319 1.054 6.7 NB X/F buffer ops. 1 1 41 0.004 0.012 0.1 Write traj. 1 1 3 0.226 0.747 4.8 Update 1 1 21 0.010 0.034 0.2 Constraints 1 1 23 0.131 0.432 2.8 Rest 0.001 0.004 0.0 ----------------------------------------------------------------------------- Total 4.746 15.662 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 21 0.057 0.189 1.2 PME gather 1 1 21 0.079 0.260 1.7 PME 3D-FFT 1 1 42 0.125 0.412 2.6 PME solve Elec 1 1 21 0.058 0.192 1.2 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 4.745 4.746 100.0 (ns/day) (hour/ns) Performance: 0.765 31.390 Finished mdrun on rank 0 Thu Jun 16 10:06:58 2022 regressiontests-2026.2/complex/octahedron/reference_d.tpr000066400000000000000000007554041510733302300236510ustar00rootroot00000000000000'&VERSION 2023.5-dev-20240306-e21277b456release@ڂ@sBZ?|O"@os|O"@o-V@1 MethanolMeOHMe1CMetO2OMetH3HPure Methanol - Yummie!SystemOtherrest %%%%%%%%% >>@(??-Tr>ݩd8?rZGP>Ռ%@?rZGP>Ռ%@?b>B26S@[!R@x@[!R@x?hr Ĝ?hr Ĝ??@.R?Ƈ+ I@.R?Ƈ+ I@/|hs^5?|@/|hs^5?|? ěT?xF? ěT?xF      @  @5?|h?nP?-V@I^5?}?Gz?E@"`A?I^5?}?n?+ ?Լj~#? =p ?`A7K?;dZ?+ I?Ԭ1&y?GzH?zG?;dZ?ěS?zG?O;dZ?O;dZ?ffffff?n?bM?$/?n?У =p??|hs?7KƧ?vȴ?° ě?Z1'?KƧ?(\)?zG?vȴ9X?/v?tj?n? ěT?O;d?nP?Q?n@nO;?ۥS?l@j~#?Ԭ1&y?^5?|@tj?~"?Q? ě?+ J?^5?|?Q?Q?Vt?=p =?E?`A7L@O;dZ?S?噙@$/?O;d?9XbN@E?-?˥S?bM?̋C%? 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@r@`n&@vNpi!L:s&ŨA/J&`_#-rӷU@_bHI0/1|@HJݺc8-p@C@\> /#.@*?8U@"ݯ-Co$EumTIk@xy+@q6ؑ@j$x&ȃfd^!_ma=xN@WmWVRy…6@~8d+/`ڎ@y@cR@ d!Pvo@gQ=W:}@ᅴ+cy]62+@yujĻ@~ٳ6hw=@f8e v^@3d?SG@۞@|Gc(B@\r#ro؄:Fzh@IRq,_?VA a[`@aG}R@;*@g\|p{@_4W@Wv-f@`fHj˘@@Mcai/@Y_C>U@n@y+&wmR}@6ϑ$>a@_n~5wY @D,c@q31mJ@~ ?k@T{?]-/gwT,?++@bS$\@DPOU@y@djS&7]rHա4Y< qKvl5f,'@tƧ̺@BL"@r:y-UV8Jy p@G6ʣ|@LUx\:~1Sf#_0@qA9skR"@hoEzeHR@ .l@@fV PdڝJ@M!WС'<&O5p@@E$@>W_a4@sFL@iW$Aڷׅ"%QNg@V0_69@x;@aNun2rmmF-@'ZG@~SYNyl@PkNk#wF,ktT$@V ) m0|4چ8@skf\N48s@7@{E+i%&lB<;fB%{w iL2M!@q Yoe@X@`A'Q@RytG@C-@`Ngq2Gf&@zݐ.@s'”@H|uKK>^KmEäf`K*dÄ<_?lJ@1@vAd^{w0a >ϟ_]{zCB-gu`Zɾ^Ԯӝy^: @x@Ԛʈ@uŖBk}ּRzXٜT FulKLrmEK~r5MC.ьK@= @*J~Z@iMR_-|j?0یiTKr؊{,U6cwOX5S@}Ɍ@$ ;(n@wc/ +zg2ZbpΨ^h5t\$r@/j@q8[A@/,Aou02g]ѹz^nGVl@<8؋5Ou@)Rz@@mr#\uXL@vQ @|;5Ac@]@YvV@ap2@`X(LIW*g#?\/@T=@vZkoA`mo@q&\C޷@hp߽͆@Au }5xk @aBwd!S`\@xcPnd@VxebpisDh@O \V~%,@L /A@2S@ko%g3@A*%3f@T"=d@F;iOr@7Iޥ Ram:+0-F1LD.@ _UOKZ$5@An]GzRekkc{hmBԲ=@v|ꂈ@)=@ZL:]e?W(rL@"<7z3@w/|%uC?@y*tP{xs@fW٣@t/ܮ>^++;O!$@sK=9h;# @v7pBm net'@N(DY6;ui5@q.4`Ohg<@r#A@ZF@4@aM@Mj俶2n˻PUԳnJ@k9^@p r@^B@ys@^`B|@^R@z@iqTd@~!>f+f.&NF@d@~.^@@ݘM!$@2y%TPXpfQ|K|ZV(*@ @|g7 @:R!]@l+tQiRJ`2q@Qi~<"tx$jmUSN~f9ct,5G@O[x@j( T@kx^naL@&7^oKtu`]}@LoW!t@x ]Q kH@o< p @ۖgubFs@v8Sưbf%r3So*$h@pCmo$@u)q^nS|-'h.8ύuUn8Uқ@>nzb@D*TToj%@|xT@u0uWT92❋P5L ؂@C-i[7 '=@wRl:X9(& @kbN L@AYj@?^4 @tvZmaX>b_Q8'b@uS6,@-p@I쪁 @eX7-@q@c T@,LyBްYܹyYi@s5޺@qY7G(@kng_~QgL}P@ epuk$a=N/H əq@rG S^UAڌ@]m[TL@fTLcdg7bKo@hLQ@)PN@ct]WrXv+`O{v̝60@lq9%@J [~u%@Iz% @Z_ bQy@~ɂGDj!\Brw,hBFP^;j @Â0@\ɓ<@o\-@OlC6 zKX!_ʼn@Qx@1%@ulz*^[Dh*n٦2'@j1`w@_j@>?8DW@`TbhegLo@wwk`<:U@f*nZ}@.OI`aD*m@ʋfyѹ@fUa'iF&@]`݌<@t|@T2{?(I0JDaJcymGevf@ R@am|@aP͸~M>i!;`D/=8n X-;E"u@f@9=@ dw]9=6%y!oyi@M}&a@pHo@bfu>ů0\/""N\;Sɓ@<T+aD`>3u@6g˚](Jz~<@(&M„@tL}U.@;G%=,regressiontests-2026.2/complex/octahedron/reference_d.warn000066400000000000000000000015201510733302300237720ustar00rootroot00000000000000WARNING 1 [file topol.top, line 27]: The GROMOS force fields have been parametrized with a physically incorrect multiple-time-stepping scheme for a twin-range cut-off. When used with a single-range cut-off (or a correct Trotter multiple-time-stepping scheme), physical properties, such as the density, might differ from the intended values. Since there are researchers actively working on validating GROMOS with modern integrators we have not yet removed the GROMOS force fields, but you should be aware of these issues and check if molecules in your system are affected before proceeding. Further information is available at https://gitlab.com/gromacs/gromacs/-/issues/2884, and a longer explanation of our decision to remove physically incorrect algorithms can be found at https://doi.org/10.26434/chemrxiv.11474583.v1 . regressiontests-2026.2/complex/octahedron/reference_s.edr000066400000000000000000000025241510733302300236210ustar00rootroot00000000000000& AnglekJ/molLJ (SR)kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-SystemЕR?`bM E ZG7IHSCVrQ FhQ8!98!9C%C6E87!ğ97HES7xğ~7yzDbtDeC[DeGD`CoD`DEC%?ЕR?zG{ ?`bM EFHCpptpVFcwh7x7UCmC 6E.Ĭl"Ĭ{EDvlrDx$ĄG C7D0C7;i/è8D0,è4DSF*Cm?ЕR?zG{ ?`bM DZBJ>XCqFi578-Cq:D@rP6RB )v EDE))E)EIDEBDd(ZB}C["_ȧDd'\_DĹCq:?regressiontests-2026.2/complex/octahedron/reference_s.log000066400000000000000000000553661510733302300236440ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2023-dev-20220615-b6691e587c (-: Copyright 1991-2023 The GROMACS Authors. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. Current GROMACS contributors: Mark Abraham Andrey Alekseenko Cathrine Bergh Christian Blau Eliane Briand Kevin Boyd Oliver Fleetwood Stefan Fleischmann Vytas Gapsys Gaurav Garg Gilles Gouaillardet Alan Gray Victor Holanda M. Eric Irrgang Joe Jordan Christoph Junghans Prashanth Kanduri Sebastian Kehl Sebastian Keller Carsten Kutzner Magnus Lundborg Pascal Merz Dmitry Morozov Szilard Pall Roland Schulz Michael Shirts David van der Spoel Alessandra Villa Sebastian Wingbermuehle Artem Zhmurov Previous GROMACS contributors: Emile Apol Rossen Apostolov James Barnett Herman J.C. Berendsen Par Bjelkmar Viacheslav Bolnykh Aldert van Buuren Carlo Camilloni Rudi van Drunen Anton Feenstra Gerrit Groenhof Bert de Groot Anca Hamuraru Vincent Hindriksen Aleksei Iupinov Dimitrios Karkoulis Peter Kasson Jiri Kraus Per Larsson Justin A. Lemkul Viveca Lindahl Erik Marklund Pieter Meulenhoff Vedran Miletic Teemu Murtola Sander Pronk Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Coordinated by the GROMACS project leaders: Paul Bauer, Berk Hess, and Erik Lindahl GROMACS: gmx mdrun, version 2023-dev-20220615-b6691e587c Executable: /home/hess/gmx_main/build/reference/bin/gmx Data prefix: /home/hess/gmx_main (source tree) Working dir: /data/hess/regressiontests/complex/octahedron Process ID: 23287 Command line: gmx mdrun -deffnm reference_s GROMACS version: 2023-dev-20220615-b6691e587c GIT SHA1 hash: b6691e587c6496ab836a0b66649ece915e368a9c Precision: mixed Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/cc GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/c++ GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 processing units Hardware detected on host tcbl10.scilifelab.se: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz Family: 6 Model: 63 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Packages, cores, and logical processors: [indices refer to OS logical processors] Package 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] CPU limit set by OS: -1 Recommended max number of threads: 12 Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = 299383 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 10 nstvout = 0 nstfout = 10 nstlog = 10 nstcalcenergy = 10 nstenergy = 10 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.001 rlist = 1.401 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1.4 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1.4 DispCorr = No table-extension = 1 fourierspacing = 0.15 fourier-nx = 36 fourier-ny = 36 fourier-nz = 36 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 1e-05 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 12093 ref-t: 298 tau-t: 0.5 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 100, rlist from 1.401 to 1.538 Initializing Domain Decomposition on 1 ranks Dynamic load balancing: auto Using update groups, nr 1728, average size 3.0 atoms, max. radius 0.124 nm Minimum cell size due to atom displacement: 0.500 nm Using 0 separate PME ranks because: there are too few total ranks for efficient splitting Optimizing the DD grid for 1 cells with a minimum initial size of 0.500 nm The maximum allowed number of cells is: X 8 Y 8 Z 8 Domain decomposition grid 1 x 1 x 1, separate PME ranks 0 PME domain decomposition: 1 x 1 x 1 The initial number of communication pulses is: The initial domain decomposition cell size is: When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: The minimum size for domain decomposition cells is 1.786 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical cpu stride of 2 System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.448228 nm for Ewald Potential shift: LJ r^-12: -1.764e-02 r^-6: -1.328e-01, Ewald -7.143e-06 Initialized non-bonded Coulomb Ewald tables, spacing: 1.10e-03 size: 1270 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on common platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.138 nm, rlist 1.538 nm inner list: updated every 10 steps, buffer 0.001 nm, rlist 1.401 nm At tolerance 0.001 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.280 nm, rlist 1.680 nm inner list: updated every 10 steps, buffer 0.033 nm, rlist 1.433 nm Using full Lennard-Jones parameter combination matrix Removing pbc first time Linking all bonded interactions to atoms Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 3456 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 5184 Atoms Atom distribution over 1 domains: av 5184 stddev 0 min 5184 max 5184 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 2.14e-06 Initial temperature: 295.547 K Started mdrun on rank 0 Wed Jun 15 12:10:00 2022 Step Time 0 0.00000 Energies (kJ/mol) Angle LJ (SR) Coulomb (SR) Coul. recip. Potential 2.06471e+03 -1.27843e+04 -5.15283e+04 2.14866e+02 -6.20331e+04 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 1.48958e+04 -4.71372e+04 -4.71372e+04 2.96296e+02 1.56718e+02 Constr. rmsd 2.18336e-06 Step Time 10 0.02000 Energies (kJ/mol) Angle LJ (SR) Coulomb (SR) Coul. recip. Potential 2.39341e+03 -1.27344e+04 -5.14261e+04 2.40439e+02 -6.15267e+04 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 1.45579e+04 -4.69688e+04 -4.71033e+04 2.89574e+02 3.05586e+02 Constr. rmsd 1.91617e-06 Step Time 20 0.04000 Writing checkpoint, step 20 at Wed Jun 15 12:10:04 2022 Energies (kJ/mol) Angle LJ (SR) Coulomb (SR) Coul. recip. Potential 2.01083e+03 -1.24615e+04 -5.17743e+04 2.77923e+02 -6.19471e+04 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 1.49254e+04 -4.70217e+04 -4.71499e+04 2.96885e+02 7.69786e+02 Constr. rmsd 2.16547e-06 Energy conservation over simulation part #1 of length 0.04 ps, time 0 to 0.04 ps Conserved energy drift: -6.11e-02 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 3 frames Energies (kJ/mol) Angle LJ (SR) Coulomb (SR) Coul. recip. Potential 2.15632e+03 -1.26601e+04 -5.15763e+04 2.44409e+02 -6.18356e+04 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 1.47930e+04 -4.70426e+04 -4.71302e+04 2.94252e+02 4.10697e+02 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) 3.34273e+03 -1.62909e+03 -2.58954e+03 -1.62907e+03 6.51900e+03 3.49759e+02 -2.58950e+03 3.49763e+02 1.02189e+03 Pressure (bar) 5.06925e+02 4.77099e+02 9.16668e+02 4.77090e+02 -5.03814e+02 -1.11381e+02 9.16656e+02 -1.11383e+02 1.22898e+03 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 1.936752 17.431 0.5 NxN QSTab Elec. + LJ [F] 47.373408 1942.310 59.0 NxN QSTab Elec. + LJ [V&F] 7.895568 465.839 14.2 NxN QSTab Elec. [F] 13.119840 446.075 13.6 NxN QSTab Elec. [V&F] 2.186640 89.652 2.7 Calc Weights 0.326592 11.757 0.4 Spread Q Bspline 6.967296 13.935 0.4 Gather F Bspline 6.967296 41.804 1.3 3D-FFT 30.392208 243.138 7.4 Solve PME 0.027216 1.742 0.1 Reset In Box 0.005184 0.016 0.0 CG-CoM 0.010368 0.031 0.0 Angles 0.036288 6.096 0.2 Virial 0.015687 0.282 0.0 Stop-CM 0.010368 0.104 0.0 Calc-Ekin 0.031104 0.840 0.0 Lincs 0.079488 4.769 0.1 Lincs-Mat 0.476928 1.908 0.1 Constraint-V 0.152064 1.369 0.0 Constraint-Vir 0.010368 0.249 0.0 ----------------------------------------------------------------------------- Total 3289.344 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.016 0.052 0.3 Neighbor search 1 1 1 0.094 0.310 2.0 Force 1 1 21 3.866 12.759 83.7 PME mesh 1 1 21 0.319 1.053 6.9 NB X/F buffer ops. 1 1 41 0.004 0.012 0.1 Write traj. 1 1 3 0.177 0.585 3.8 Update 1 1 21 0.010 0.034 0.2 Constraints 1 1 23 0.133 0.438 2.9 Rest 0.001 0.003 0.0 ----------------------------------------------------------------------------- Total 4.620 15.245 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 21 0.057 0.189 1.2 PME gather 1 1 21 0.078 0.257 1.7 PME 3D-FFT 1 1 42 0.121 0.399 2.6 PME solve Elec 1 1 21 0.063 0.208 1.4 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 4.619 4.620 100.0 (ns/day) (hour/ns) Performance: 0.785 30.554 Finished mdrun on rank 0 Wed Jun 15 12:10:04 2022 regressiontests-2026.2/complex/octahedron/reference_s.tpr000066400000000000000000003711541510733302300236640ustar00rootroot00000000000000'&VERSION 2023.5-dev-20240306-e21277b456release@@?@|@|@ MethanolMeOHMe1CMetO2OMetH3HPure Methanol - Yummie!SystemOtherrest %%%%%%%%% >>@(?<j7O;;6a.;;6a.;=I5B\CB\C> C> C==Ap\>49XAp\>49XAA?%>ƨ?%>ƨ      @  @ ?$>hs@M? =>F@?M>V>vȴ>T?xQ> >~?9X>`B>=q???$?p?~?~?33??o??>>)?i^>x>?b>:^5>aG?p?SF?x?Ĝ?nV?%?j?d?(?V@t>/?P@T>`B?@Ĝ>???9??(??°!??-?'+@j?/?,@&?j?E@??}>]/?>dZ>b?=q>z>~?>V?܋D?ff@%??hs?hs?7?ƨ?@ ?`>@?˅>@?Ձ>@-?^5?Kƨ@o? ?L@V?h?S?b?ߝ?o??/?7?p?dZ?^?ff@~?G? =@{?M?F@ h?hs@w?YX=#@j?l<9X@ Q?k e`B@"n?@E@%T>7L@@+>ě@> =Ĝ>+?R>O>(?j=q>A7={?7L>lD=e`B?ļj?X@? 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D{?dD_ R?xtj~?`bM )Y{QB+h5N-A*NnYcd^]~KDH)EnCWVIH 2z_?Q́ CJҪ@>Fgv?-} t?ߺ RN?n{p.0>?Cd?agú?_&_ R?bM?`bM |*iu4Ki6:Rv_;F]!5Y oKkkgl@2>1)\zTxI>0Ԭz?R+OCEտ@[&?̹B5?~'N/6? m<+s֏%q?֫F/ 3W?KY_ R?zG{?`bM m.5Q(J2Ѝ拠R  x[3@4-U~ ˥{gT3m7M9Q9?RyICMj@nD;?? ߽K-?#z<_,\5Jvm"?H(;3?N諣_ R?tj~?`bM !}  N<zf|*0*{ +/[$ +\wo,v0Q RO  B?ROCcx@ njgS?1*?6w1fAR??~Աw3PBG?SiuMԲ?䥳G-_ R?1&y?`bM uY9&2R^&Ǒfƒ-P?gkN `z#"1Rl6HyQ(Ԍ;v<2>fKY?R_4ݿDT`.ݿ?XYA?6ϒ?D oѰF?\8xhr?zP׿8P?HQ_ R?bM?`bM .7 RRǡ=PoWRV v-pYERR.}>^G^l@BގwB0QAk?R*P9uD?6?Q?pՋEw?v &Rf{M%;(Ub?RB?շDݿ5,g?&ÖE?(ǿ?B8E?AN=?&~2pG_ R?zG{ ?`bM( @%`g@c@"@cxy?@ ?I4@˅bOaӕ[`@KWУ|@+TP?naj@Oz@pR@4;I@s[Kܯ|a@(/WX@ZM @A?&@Vg$@ή p@R@B}Ѳ@T1["@x))υ@4%K^MYϕa"^uZ߉XO*;][ ) %+r@P@@⌲@s[K? a8~]CV-O9#T1Q h"xh #}C&O"lb`Ct$ 2Vl~`??loQ/\: #Mu?S?ݿEsTg@XBC?^?qAa|?p{>L?a@ֿ;8oԤ2]?oVZ?H:8n?regressiontests-2026.2/complex/orientation-restraints/reference_d.log000066400000000000000000000625351510733302300262220ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2022-beta1-dev-20211123-c831d37c81 (double precision) (-: GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Oliver Fleetwood Gaurav Garg Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2022-beta1-dev-20211123-c831d37c81 (double precision) Executable: /home/mabraham/git/review/build-cmake-gcc-double-reference/install/bin/gmx_d Data prefix: /home/mabraham/git/review/build-cmake-gcc-double-reference/install Working dir: /home/mabraham/git/regressiontests/complex/orientation-restraints Process ID: 237231 Command line: gmx_d mdrun -notunepme GROMACS version: 2022-beta1-dev-20211123-c831d37c81 GIT SHA1 hash: c831d37c8148f0af60cbc03ed7e35b7f5a20a9ae Precision: double Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: hwloc-2.1.0 Tracing support: disabled C compiler: /usr/bin/gcc-7 GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/g++-7 GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-10750H CPU @ 2.60GHz Family: 6 Model: 165 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Full, with devices Sockets, cores, and logical processors: Socket 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] Numa nodes: Node 0 (16515796992 bytes mem): 0 6 1 7 2 8 3 9 4 10 5 11 Latency: 0 0 1.00 Caches: L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L2: 262144 bytes, linesize 64 bytes, assoc. 4, shared 2 ways L3: 12582912 bytes, linesize 64 bytes, assoc. 16, shared 12 ways PCI devices: 0000:01:00.0 Id: 10de:1f95 Class: 0x0302 Numa: 0 0000:00:02.0 Id: 8086:9bc4 Class: 0x0300 Numa: 0 0000:00:14.3 Id: 8086:06f0 Class: 0x0280 Numa: 0 0000:6d:00.0 Id: 1344:5405 Class: 0x0108 Numa: 0 Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 10 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = 1993 emtol = 20 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 200 nbfgscorr = 10 rtpi = 0.05 nstxout = 10 nstvout = 10 nstfout = 10 nstlog = 0 nstcalcenergy = 10 nstenergy = 10 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 2 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 2 epsilon-r = 1 epsilon-rf = 1 vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 2 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 72 fourier-ny = 48 fourier-nz = 64 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 3 lincs-iter = 2 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Equal disre-mixed = false dr-fc = 200 dr-tau = 0 nstdisreout = 20 orire-fc = 100 orire-tau = 1 nstorireout = 1 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 2534 ref-t: 300 tau-t: 0.1 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 100, rlist from 2 to 2 Initializing Domain Decomposition on 1 ranks Dynamic load balancing: auto Using update groups, nr 523, average size 1.9 atoms, max. radius 0.139 nm Minimum cell size due to atom displacement: 0.640 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.419 nm, LJ-14, atoms 719 726 multi-body bonded interactions: 0.488 nm, CMAP Dih., atoms 280 306 Minimum cell size due to bonded interactions: 0.537 nm Using 0 separate PME ranks because: there are too few total ranks for efficient splitting Optimizing the DD grid for 1 cells with a minimum initial size of 0.640 nm The maximum allowed number of cells is: X 12 Y 8 Z 11 Domain decomposition grid 1 x 1 x 1, separate PME ranks 0 PME domain decomposition: 1 x 1 x 1 The initial number of communication pulses is: The initial domain decomposition cell size is: The maximum allowed distance for atom groups involved in interactions is: non-bonded interactions 2.278 nm two-body bonded interactions (-rdd) 2.278 nm multi-body bonded interactions (-rdd) 2.278 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: The minimum size for domain decomposition cells is 2.278 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: The maximum allowed distance for atom groups involved in interactions is: non-bonded interactions 2.278 nm two-body bonded interactions (-rdd) 2.278 nm multi-body bonded interactions (-rdd) 2.278 nm NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.640325 nm for Ewald Potential shift: LJ r^-12: -2.441e-04 r^-6: -1.562e-02, Ewald -5.000e-06 Initialized non-bonded Ewald tables, spacing: 1.32e-03 size: 1517 Generated table with 6000 data points for 1-4 COUL. Tabscale = 2000 points/nm Generated table with 6000 data points for 1-4 LJ6. Tabscale = 2000 points/nm Generated table with 6000 data points for 1-4 LJ12. Tabscale = 2000 points/nm Found 1 orientation experiments experiment 1 has 7 restraints the fit group consists of 1007 atoms and has total mass 7404.44 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and R.M. Scheek Orientation restraints in molecular dynamics simulations using time and ensemble averaging J. Magn. Res. 164 (2003) pp. 19-27 -------- -------- --- Thank You --- -------- -------- Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a 4x4 pair-list setup: updated every 100 steps, buffer 0.000 nm, rlist 2.000 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: updated every 100 steps, buffer 0.000 nm, rlist 2.000 nm Using Lorentz-Berthelot Lennard-Jones combination rule Removing pbc first time Linking all bonded interactions to atoms Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 484 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 1007 Atoms Atom distribution over 1 domains: av 1007 stddev 0 min 1007 max 1007 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 305.786 K Started mdrun on rank 0 Tue Nov 23 15:07:06 2021 Step Time 0 0.00000 Orientation experiment 1: order parameter: 0.000874024 eig: 1.000 0.250 0.925 0.287 eig: -0.589 0.823 -0.047 -0.566 eig: -0.411 0.511 -0.377 0.773 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 8.49937e+02 2.39137e+03 1.86371e+03 1.57563e+02 -3.65191e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 9.32112e+02 1.40820e+04 -1.21790e+03 -2.01407e+04 4.96236e+01 Orient. Rest. Ori. R. RMSD Potential Kinetic En. Total Energy 2.68612e+00 1.95988e+00 -1.39477e+03 3.19608e+03 1.80131e+03 Conserved En. Temperature Pressure (bar) Constr. rmsd 1.80131e+03 3.03394e+02 -4.01423e+01 0.00000e+00 Step Time 10 0.02000 Writing checkpoint, step 10 at Tue Nov 23 15:07:07 2021 Orientation experiment 1: order parameter: 0.00120402 eig: 1.000 0.004 0.995 -0.104 eig: -0.544 0.754 -0.071 -0.653 eig: -0.456 0.657 0.075 0.750 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 9.64672e+02 2.29869e+03 1.86272e+03 1.52184e+02 -3.94413e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 8.97156e+02 1.40908e+04 -1.25440e+03 -2.00542e+04 5.46862e+01 Orient. Rest. Ori. R. RMSD Potential Kinetic En. Total Energy 1.36653e+01 1.33952e+00 -1.36846e+03 3.20366e+03 1.83520e+03 Conserved En. Temperature Pressure (bar) Constr. rmsd 1.80519e+03 3.04113e+02 -6.19225e+00 0.00000e+00 Energy conservation over simulation part #1 of length 0.02 ns, time 0 to 0.02 ns Conserved energy drift: 1.93e-01 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 11 steps using 2 frames Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 9.07304e+02 2.34503e+03 1.86322e+03 1.54873e+02 -3.79802e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 9.14634e+02 1.40864e+04 -1.23615e+03 -2.00974e+04 5.21549e+01 Orient. Rest. Ori. R. RMSD Potential Kinetic En. Total Energy 8.17569e+00 1.64970e+00 -1.38161e+03 3.19987e+03 1.81825e+03 Conserved En. Temperature Pressure (bar) Constr. rmsd 1.80325e+03 3.03753e+02 -2.31673e+01 0.00000e+00 Total Virial (kJ/mol) 1.08629e+03 1.10471e+02 -5.70060e+01 1.02349e+02 1.64715e+03 3.79678e+01 -5.64598e+01 4.19463e+01 1.17400e+03 Pressure (bar) -2.99770e+00 -8.77723e+00 5.43829e+00 -7.97945e+00 -5.83380e+01 -5.82409e+00 5.38464e+00 -6.21487e+00 -8.16611e+00 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.046510 0.419 0.0 NxN QSTab Elec. + LJ [F] 3.605400 147.821 16.2 NxN QSTab Elec. + LJ [V&F] 0.801200 47.271 5.2 NxN QSTab Elec. [F] 0.033192 1.129 0.1 NxN QSTab Elec. [V&F] 0.007376 0.302 0.0 1,4 nonbonded interactions 0.029183 2.626 0.3 Calc Weights 0.033231 1.196 0.1 Spread Q Bspline 0.708928 1.418 0.2 Gather F Bspline 0.708928 4.254 0.5 3D-FFT 86.396134 691.169 75.8 Solve PME 0.038016 2.433 0.3 Reset In Box 0.001007 0.003 0.0 CG-CoM 0.002014 0.006 0.0 Bonds 0.006017 0.355 0.0 Propers 0.025916 5.935 0.7 Impropers 0.001870 0.389 0.0 Orient. Restr. 0.000077 0.015 0.0 Virial 0.002104 0.038 0.0 Stop-CM 0.002014 0.020 0.0 Calc-Ekin 0.004028 0.109 0.0 Lincs 0.006292 0.378 0.0 Lincs-Mat 0.024050 0.096 0.0 Constraint-V 0.011616 0.105 0.0 Constraint-Vir 0.000968 0.023 0.0 CMAP 0.000682 1.159 0.1 Urey-Bradley 0.020405 3.734 0.4 ----------------------------------------------------------------------------- Total 912.403 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.006 0.016 0.8 Neighbor search 1 1 1 0.006 0.016 0.8 Force 1 1 11 0.293 0.760 38.0 PME mesh 1 1 11 0.435 1.129 56.5 NB X/F buffer ops. 1 1 21 0.000 0.001 0.0 Write traj. 1 1 2 0.014 0.036 1.8 Update 1 1 11 0.001 0.003 0.1 Constraints 1 1 13 0.013 0.033 1.7 Rest 0.002 0.005 0.2 ----------------------------------------------------------------------------- Total 0.771 1.999 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 11 0.022 0.056 2.8 PME gather 1 1 11 0.014 0.035 1.8 PME 3D-FFT 1 1 22 0.263 0.680 34.0 PME solve Elec 1 1 11 0.138 0.357 17.8 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.771 0.771 100.0 (ns/day) (hour/ns) Performance: 2.465 9.737 Finished mdrun on rank 0 Tue Nov 23 15:07:07 2021 regressiontests-2026.2/complex/orientation-restraints/reference_d.tpr000066400000000000000000015063341510733302300262470ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81releaseU@ -@i/n@Ǹե1CCACCCDCE1CE2CMCP1CP2CP3CPACPBCPH1CPH2CPMCPTCSCSTCT1CT2CT3CYCTCT1xCT2xCT3xHHAHE1HE2HBHCHPHR1HR2HR3HSHTHA1HA2HA3NNC2NH1NH2NH3NPNPHNR1NR2NR3NYOOBOCOH1OMOSOSTOTSSMSSSODPOTCLACALMGCESZNFEHENECLALDUMCAPFACNNCOCACOACF1CF2CF3HF1HF2F1F2F3C3CC1ACC1BCC2NS1NS2HOLHAL1HAL2HAL3HCLHLHEL1HEL2CLCTL1CTL2CTL3CTL5CEL1CEL2OBLOCLO2LOHLOSLNH3LNTLSLPLOWT3HWT3OWT4HWT4MWT4OWT5HWT5MWT5OWHWMNH3MNH2MCH3MCH3SMWHN1HN2HN3HNPHN3BHN3CHN4HN5HN6HN7HN8HN9HNE1HNE2NN1NN1CNN2NN2BNN2CNN2GNN2UNN3NN3ANN3GNN3INN4NN5NN6ON1ON1CON2ON2BON3ON4ON5ON6ON6BCN1CN1ACN1TCN2CN3CN3ACN3BCN3CCN3DCN3TCN4CN5CN5GCN7CN7BCN7CCN7DCN8CN8BCN9CNE1CNE2CNACNA2CN6CN7EFN1FNAPP2P3ProteinALAH1H2H3CBHB1HB2HB3CYSHNSGHG1ASPCGOD1OD2GLUHG2OE1OE2PHECD1HD1CZHZCD2HD2GLYHISND1NE2ILECG2HG21HG22HG23CG1HG11HG12HD3LYSCENZHZ1HZ2HZ3LEUHGHD11HD12HD13HD21HD22HD23METSDHE3ASNND2PROGLNHE21HE22ARGHH11HH12HH21HH22SEROGTHROG1VALHG13TRPNE1CE3CZ3CZ2CH2HH2TYROHHHOT1OT2SOLHW1HW2O1NAKSystem Protein-HC-alphaBackbone MainChain MainChain+Cb MainChain+H SideChain SideChain-Hrestm%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!8888888>>>>>>>>>>@(??qŻ3>Za%?&` ~>%MBL?e[O>/^E?Bt>>-\Щ?n}&Qj>WP>?pZϕQ>ۚ]?eAܐQ>Ȓ>G?n>fz??Lj|>́Bg?&S$0>Kش ?jj+]4>xpt?j`i>Ձ^>?G(^9>|K?`5=s>ßaÎ7?6#H>t&`BxI?<ЖO|>^Չ?j?.2> ꔽ?eN$>T0t?&` ~>%MBL>+:wr@4=>P"=??>6&ڃ?I=>2ĕ2N6?p,A> #?6Q>@vS ?#)]>Bߣ|R>l,<`?*m>-v\[6? y2ަ>,Q)>~K~R=\r>H>Wd->a\П<=k׽ A&>A*8=|?>>ӡSI5 ?o+>윺A!?e[O>/^E?9AM>@4=?XTs\{>ۡ/k?8!?v>rD)w>?b2:<>sJ?cX4H>ޫ4x5S?Z~лf>$_?aC>^>e[:?s >G ?$s& >`\m?_P"U>wKuD?^~>RD2?>咠z>1>%?S%1>EXm?1 ] >ߺY_f?2Kw>Wq?`:f>Ғ`c(?Zj;>8r?Bt>>-\Щ>P"=??8!?v>rD)w>?V7>F Vy?A' ~>0d?BQ%>E?F?5`~>Yt?AbG5>8=!?RDGY> Y\>O&Sp=ǝ^ ?•Ij?9\Y?(R>OoI4U?0֑^>Ƌ{p?> b/? 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Rest.kJ/mol Ori. R. RMSDobs PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nm T-ProteinK Lamb-ProteinЕR?`bM( DT|Ev DC4öYDi F\Ę<ƝY\BF~<@+L?aĮY EGDD)D)Ch DB4BFD>?@ݵ?R@DlA^}8?A^?ƥ¨Ch?2{ P7*A2{ P0*A:eFw>?li>?R;>%?($?E`ЕR?`bM?`bM ʀ3Eq%t{_0gɌz*:{UOV=|?|5=6N?gZSSQ>)1?fЕR?pbM?`bM Q} տQ/\%~&ɿ#;:#Ph=%?< ґ?skd>?t;/ЕR?xtj~?`bM JҊpshs#I\L xJ l:;7=?~Ѽ?u@,t'>;?v&ЕR?bM?`bM kaY3ecx;hɔs\:N=e?~1;?n6i{>^}+7?ofZЕR?zG{?`bM HDpz4 [lj00^^T:s;t=E5?~T XL?afs!>?I8SG?= ]?I4ЕR?zG{ ?`bM( Dq-HEDC.4D`IF\*Ĝ̰ƜrBZAZ?uVīOEH:Dg#DCY DYPBiB B}eETBz BBcC}A`-BQ;Ip5^uBDOiC?_>qjpkKbNb ?>YؖH:`+_e;?~ ?@q-'<?(8=C?@regressiontests-2026.2/complex/orientation-restraints/reference_s.log000066400000000000000000000612551510733302300262370ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2022-beta1-dev-20211123-c831d37c81 (-: GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Oliver Fleetwood Gaurav Garg Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2022-beta1-dev-20211123-c831d37c81 Executable: /home/mabraham/git/review/build-cmake-gcc-reference/install/bin/gmx Data prefix: /home/mabraham/git/review/build-cmake-gcc-reference/install Working dir: /home/mabraham/git/regressiontests/complex/orientation-restraints Process ID: 249211 Command line: gmx mdrun -notunepme GROMACS version: 2022-beta1-dev-20211123-c831d37c81 GIT SHA1 hash: c831d37c8148f0af60cbc03ed7e35b7f5a20a9ae Precision: mixed Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/gcc-7 GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/g++-7 GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-10750H CPU @ 2.60GHz Family: 6 Model: 165 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Sockets, cores, and logical processors: Socket 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 10 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = 1993 emtol = 20 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 200 nbfgscorr = 10 rtpi = 0.05 nstxout = 10 nstvout = 10 nstfout = 10 nstlog = 0 nstcalcenergy = 10 nstenergy = 10 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 2 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 2 epsilon-r = 1 epsilon-rf = 1 vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 2 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 72 fourier-ny = 48 fourier-nz = 64 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 3 lincs-iter = 2 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Equal disre-mixed = false dr-fc = 200 dr-tau = 0 nstdisreout = 20 orire-fc = 100 orire-tau = 1 nstorireout = 1 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 2534 ref-t: 300 tau-t: 0.1 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 100, rlist from 2 to 2 Initializing Domain Decomposition on 1 ranks Dynamic load balancing: auto Using update groups, nr 523, average size 1.9 atoms, max. radius 0.139 nm Minimum cell size due to atom displacement: 0.640 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.419 nm, LJ-14, atoms 719 726 multi-body bonded interactions: 0.488 nm, CMAP Dih., atoms 280 306 Minimum cell size due to bonded interactions: 0.537 nm Using 0 separate PME ranks because: there are too few total ranks for efficient splitting Optimizing the DD grid for 1 cells with a minimum initial size of 0.640 nm The maximum allowed number of cells is: X 12 Y 8 Z 11 Domain decomposition grid 1 x 1 x 1, separate PME ranks 0 PME domain decomposition: 1 x 1 x 1 The initial number of communication pulses is: The initial domain decomposition cell size is: The maximum allowed distance for atom groups involved in interactions is: non-bonded interactions 2.278 nm two-body bonded interactions (-rdd) 2.278 nm multi-body bonded interactions (-rdd) 2.278 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: The minimum size for domain decomposition cells is 2.278 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: The maximum allowed distance for atom groups involved in interactions is: non-bonded interactions 2.278 nm two-body bonded interactions (-rdd) 2.278 nm multi-body bonded interactions (-rdd) 2.278 nm NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.640325 nm for Ewald Potential shift: LJ r^-12: -2.441e-04 r^-6: -1.562e-02, Ewald -5.000e-06 Initialized non-bonded Ewald tables, spacing: 1.32e-03 size: 1517 Generated table with 1500 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1500 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1500 data points for 1-4 LJ12. Tabscale = 500 points/nm Found 1 orientation experiments experiment 1 has 7 restraints the fit group consists of 1007 atoms and has total mass 7404.44 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and R.M. Scheek Orientation restraints in molecular dynamics simulations using time and ensemble averaging J. Magn. Res. 164 (2003) pp. 19-27 -------- -------- --- Thank You --- -------- -------- Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a 4x4 pair-list setup: updated every 100 steps, buffer 0.000 nm, rlist 2.000 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: updated every 100 steps, buffer 0.000 nm, rlist 2.000 nm Using Lorentz-Berthelot Lennard-Jones combination rule Removing pbc first time Linking all bonded interactions to atoms Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 484 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 1007 Atoms Atom distribution over 1 domains: av 1007 stddev 0 min 1007 max 1007 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 305.786 K Started mdrun on rank 0 Tue Nov 23 15:50:18 2021 Step Time 0 0.00000 Orientation experiment 1: order parameter: 0.000874026 eig: 1.000 0.250 0.925 0.287 eig: -0.589 0.823 -0.047 -0.566 eig: -0.411 0.511 -0.377 0.773 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 8.49938e+02 2.39138e+03 1.86371e+03 1.57563e+02 -3.65190e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 9.32111e+02 1.40820e+04 -1.21790e+03 -2.01407e+04 4.96233e+01 Orient. Rest. Ori. R. RMSD Potential Kinetic En. Total Energy 2.68611e+00 1.95988e+00 -1.39478e+03 3.19608e+03 1.80130e+03 Conserved En. Temperature Pressure (bar) Constr. rmsd 1.80130e+03 3.03394e+02 -4.01417e+01 0.00000e+00 Step Time 10 0.02000 Writing checkpoint, step 10 at Tue Nov 23 15:50:19 2021 Orientation experiment 1: order parameter: 0.001204 eig: 1.000 0.004 0.995 -0.104 eig: -0.544 0.754 -0.071 -0.653 eig: -0.456 0.657 0.075 0.750 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 9.64708e+02 2.29872e+03 1.86272e+03 1.52182e+02 -3.94412e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 8.97155e+02 1.40907e+04 -1.25440e+03 -2.00542e+04 5.46865e+01 Orient. Rest. Ori. R. RMSD Potential Kinetic En. Total Energy 1.36653e+01 1.33952e+00 -1.36845e+03 3.20367e+03 1.83522e+03 Conserved En. Temperature Pressure (bar) Constr. rmsd 1.80522e+03 3.04114e+02 -6.19838e+00 0.00000e+00 Energy conservation over simulation part #1 of length 0.02 ns, time 0 to 0.02 ns Conserved energy drift: 1.95e-01 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 11 steps using 2 frames Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 9.07323e+02 2.34505e+03 1.86321e+03 1.54873e+02 -3.79801e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 9.14633e+02 1.40864e+04 -1.23615e+03 -2.00975e+04 5.21549e+01 Orient. Rest. Ori. R. RMSD Potential Kinetic En. Total Energy 8.17571e+00 1.64970e+00 -1.38161e+03 3.19987e+03 1.81826e+03 Conserved En. Temperature Pressure (bar) Constr. rmsd 1.80326e+03 3.03754e+02 -2.31700e+01 0.00000e+00 Total Virial (kJ/mol) 1.08635e+03 1.10495e+02 -5.69822e+01 1.02366e+02 1.64717e+03 3.79985e+01 -5.64316e+01 4.19808e+01 1.17402e+03 Pressure (bar) -3.00311e+00 -8.77942e+00 5.43589e+00 -7.98096e+00 -5.83400e+01 -5.82721e+00 5.38181e+00 -6.21838e+00 -8.16705e+00 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.046510 0.419 0.0 NxN QSTab Elec. + LJ [F] 3.605400 147.821 16.2 NxN QSTab Elec. + LJ [V&F] 0.801200 47.271 5.2 NxN QSTab Elec. [F] 0.033192 1.129 0.1 NxN QSTab Elec. [V&F] 0.007376 0.302 0.0 1,4 nonbonded interactions 0.029183 2.626 0.3 Calc Weights 0.033231 1.196 0.1 Spread Q Bspline 0.708928 1.418 0.2 Gather F Bspline 0.708928 4.254 0.5 3D-FFT 86.396134 691.169 75.8 Solve PME 0.038016 2.433 0.3 Reset In Box 0.001007 0.003 0.0 CG-CoM 0.002014 0.006 0.0 Bonds 0.006017 0.355 0.0 Propers 0.025916 5.935 0.7 Impropers 0.001870 0.389 0.0 Orient. Restr. 0.000077 0.015 0.0 Virial 0.002104 0.038 0.0 Stop-CM 0.002014 0.020 0.0 Calc-Ekin 0.004028 0.109 0.0 Lincs 0.006292 0.378 0.0 Lincs-Mat 0.024050 0.096 0.0 Constraint-V 0.011616 0.105 0.0 Constraint-Vir 0.000968 0.023 0.0 CMAP 0.000682 1.159 0.1 Urey-Bradley 0.020405 3.734 0.4 ----------------------------------------------------------------------------- Total 912.403 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.008 0.021 0.8 Neighbor search 1 1 1 0.008 0.021 0.8 Force 1 1 11 0.326 0.845 34.0 PME mesh 1 1 11 0.587 1.522 61.3 NB X/F buffer ops. 1 1 21 0.000 0.001 0.0 Write traj. 1 1 2 0.010 0.027 1.1 Update 1 1 11 0.001 0.003 0.1 Constraints 1 1 13 0.014 0.035 1.4 Rest 0.002 0.006 0.3 ----------------------------------------------------------------------------- Total 0.957 2.482 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 11 0.024 0.062 2.5 PME gather 1 1 11 0.015 0.038 1.5 PME 3D-FFT 1 1 22 0.350 0.907 36.5 PME solve Elec 1 1 11 0.199 0.515 20.7 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.957 0.957 100.0 (ns/day) (hour/ns) Performance: 1.985 12.089 Finished mdrun on rank 0 Tue Nov 23 15:50:19 2021 regressiontests-2026.2/complex/orientation-restraints/reference_s.tpr000066400000000000000000011715441510733302300262670ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81releaseAQ@cI@=1CCACCCDCE1CE2CMCP1CP2CP3CPACPBCPH1CPH2CPMCPTCSCSTCT1CT2CT3CYCTCT1xCT2xCT3xHHAHE1HE2HBHCHPHR1HR2HR3HSHTHA1HA2HA3NNC2NH1NH2NH3NPNPHNR1NR2NR3NYOOBOCOH1OMOSOSTOTSSMSSSODPOTCLACALMGCESZNFEHENECLALDUMCAPFACNNCOCACOACF1CF2CF3HF1HF2F1F2F3C3CC1ACC1BCC2NS1NS2HOLHAL1HAL2HAL3HCLHLHEL1HEL2CLCTL1CTL2CTL3CTL5CEL1CEL2OBLOCLO2LOHLOSLNH3LNTLSLPLOWT3HWT3OWT4HWT4MWT4OWT5HWT5MWT5OWHWMNH3MNH2MCH3MCH3SMWHN1HN2HN3HNPHN3BHN3CHN4HN5HN6HN7HN8HN9HNE1HNE2NN1NN1CNN2NN2BNN2CNN2GNN2UNN3NN3ANN3GNN3INN4NN5NN6ON1ON1CON2ON2BON3ON4ON5ON6ON6BCN1CN1ACN1TCN2CN3CN3ACN3BCN3CCN3DCN3TCN4CN5CN5GCN7CN7BCN7CCN7DCN8CN8BCN9CNE1CNE2CNACNA2CN6CN7EFN1FNAPP2P3ProteinALAH1H2H3CBHB1HB2HB3CYSHNSGHG1ASPCGOD1OD2GLUHG2OE1OE2PHECD1HD1CZHZCD2HD2GLYHISND1NE2ILECG2HG21HG22HG23CG1HG11HG12HD3LYSCENZHZ1HZ2HZ3LEUHGHD11HD12HD13HD21HD22HD23METSDHE3ASNND2PROGLNHE21HE22ARGHH11HH12HH21HH22SEROGTHROG1VALHG13TRPNE1CE3CZ3CZ2CH2HH2TYROHHHOT1OT2SOLHW1HW2O1NAKSystem Protein-HC-alphaBackbone MainChain MainChain+Cb MainChain+H SideChain SideChain-Hrestm%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!8888888>>>>>>>>>>@(?;6֠8)51/2r;*߬6ׁz:E4m ;wu6⼷;r6׊;* 6.D;t{73<7_V`972^ŝ;SP6+;P6 :9E44;6937A964;W>6xb;-o6R8)51/2r1X7#n[82(6r-׼8T?188BP1$8{0\8y2923eb'5P8qSp1o8lk1eH6Z.(7ȉ0)5P+]v6z.@8808|(0d;*߬6ׁz82(:£69Ʃ 4ے;6S;6Y:6V ; 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GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. Current GROMACS contributors: Mark Abraham Andrey Alekseenko Cathrine Bergh Christian Blau Eliane Briand Kevin Boyd Oliver Fleetwood Stefan Fleischmann Vytas Gapsys Gaurav Garg Gilles Gouaillardet Alan Gray Victor Holanda M. Eric Irrgang Joe Jordan Christoph Junghans Prashanth Kanduri Sebastian Kehl Sebastian Keller Carsten Kutzner Magnus Lundborg Pascal Merz Dmitry Morozov Szilard Pall Roland Schulz Michael Shirts David van der Spoel Alessandra Villa Sebastian Wingbermuehle Artem Zhmurov Previous GROMACS contributors: Emile Apol Rossen Apostolov James Barnett Herman J.C. Berendsen Par Bjelkmar Viacheslav Bolnykh Aldert van Buuren Carlo Camilloni Rudi van Drunen Anton Feenstra Gerrit Groenhof Bert de Groot Anca Hamuraru Vincent Hindriksen Aleksei Iupinov Dimitrios Karkoulis Peter Kasson Jiri Kraus Per Larsson Justin A. Lemkul Viveca Lindahl Erik Marklund Pieter Meulenhoff Vedran Miletic Teemu Murtola Sander Pronk Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Coordinated by the GROMACS project leaders: Paul Bauer, Berk Hess, and Erik Lindahl GROMACS: gmx mdrun, version 2023-dev-20220615-b6691e587c (double precision) Executable: /home/hess/gmx_main/build/reference/bin/gmx_d Data prefix: /home/hess/gmx_main (source tree) Working dir: /data/hess/regressiontests/complex/position-restraints Process ID: 13911 Command line: gmx_d mdrun -deffnm reference_d GROMACS version: 2023-dev-20220615-b6691e587c GIT SHA1 hash: b6691e587c6496ab836a0b66649ece915e368a9c Precision: double Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/cc GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/c++ GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 processing units Hardware detected on host tcbl10.scilifelab.se: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz Family: 6 Model: 63 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Packages, cores, and logical processors: [indices refer to OS logical processors] Package 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] CPU limit set by OS: -1 Recommended max number of threads: 12 Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 10 init-step = 0 simulation-part = 1 mts = false comm-mode = None nstcomm = 0 bd-fric = 0 ld-seed = 1993 emtol = 20 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 200 nbfgscorr = 10 rtpi = 0.05 nstxout = 10 nstvout = 10 nstfout = 10 nstlog = 0 nstcalcenergy = 10 nstenergy = 10 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.001 rlist = 1.093 coulombtype = Cut-off coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1 epsilon-r = 1 epsilon-rf = 1 vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 0 fourier-ny = 0 fourier-nz = 0 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 3 lincs-iter = 2 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Equal disre-mixed = false dr-fc = 200 dr-tau = 0 nstdisreout = 20 orire-fc = 0 orire-tau = 0 nstorireout = 20 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 2537 ref-t: 300 tau-t: 0.1 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 20, rlist from 1.093 to 1.208 When checking whether update groups are usable: Domain decomposition is not active, so there is no need for update groups NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical cpu stride of 2 System total charge: 0.000 Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Coulomb -1e+00 Generated table with 4416 data points for 1-4 COUL. Tabscale = 2000 points/nm Generated table with 4416 data points for 1-4 LJ6. Tabscale = 2000 points/nm Generated table with 4416 data points for 1-4 LJ12. Tabscale = 2000 points/nm Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on common platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 20 steps, buffer 0.208 nm, rlist 1.208 nm inner list: updated every 4 steps, buffer 0.027 nm, rlist 1.027 nm At tolerance 0.001 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 20 steps, buffer 0.256 nm, rlist 1.256 nm inner list: updated every 4 steps, buffer 0.035 nm, rlist 1.035 nm Using Lorentz-Berthelot Lennard-Jones combination rule Removing pbc first time Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 484 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 1007 Atoms Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) RMS relative constraint deviation after constraining: 7.97e-09 Initial temperature: 305.424 K Started mdrun on rank 0 Thu Jun 16 10:06:59 2022 Step Time 0 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 8.49569e+02 2.38782e+03 1.86323e+03 1.57600e+02 -3.65167e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Position Rest. 9.32331e+02 1.40818e+04 -1.09260e+03 -2.00354e+04 5.96567e-05 Potential Kinetic En. Total Energy Conserved En. Temperature -1.22082e+03 3.19570e+03 1.97487e+03 1.97487e+03 3.02999e+02 Pressure (bar) Constr. rmsd -2.27242e+01 6.80684e-09 Step Time 10 0.02000 Writing checkpoint, step 10 at Thu Jun 16 10:07:00 2022 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 9.61628e+02 2.30425e+03 1.85531e+03 1.53615e+02 -3.93698e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Position Rest. 8.96727e+02 1.41035e+04 -1.12919e+03 -1.99797e+04 9.29507e+00 Potential Kinetic En. Total Energy Conserved En. Temperature -1.21827e+03 3.21756e+03 1.99929e+03 1.96848e+03 3.05072e+02 Pressure (bar) Constr. rmsd 1.76170e+01 1.16668e-08 Energy conservation over simulation part #1 of length 0.02 ps, time 0 to 0.02 ps Conserved energy drift: -3.18e-01 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 11 steps using 2 frames Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 9.05598e+02 2.34603e+03 1.85927e+03 1.55607e+02 -3.79433e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Position Rest. 9.14529e+02 1.40927e+04 -1.11089e+03 -2.00076e+04 4.64757e+00 Potential Kinetic En. Total Energy Conserved En. Temperature -1.21955e+03 3.20663e+03 1.98708e+03 1.97168e+03 3.04035e+02 Pressure (bar) Constr. rmsd -2.55362e+00 0.00000e+00 Total Virial (kJ/mol) 7.86211e+02 -1.29623e+01 -6.05449e+01 -1.29623e+01 1.45959e+03 4.75748e+01 -6.05449e+01 4.75748e+01 1.03882e+03 Pressure (bar) 2.64311e+01 3.27321e+00 5.66560e+00 3.27321e+00 -3.96365e+01 -6.95996e+00 5.66560e+00 -6.95996e+00 5.54455e+00 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.066620 0.600 0.4 NxN RF Elec. + LJ [F] 2.390112 90.824 66.6 NxN RF Elec. + LJ [V&F] 0.531136 28.681 21.0 NxN RF Electrostatics [F] 0.029520 0.915 0.7 NxN RF Electrostatics [V&F] 0.006560 0.236 0.2 1,4 nonbonded interactions 0.029183 2.626 1.9 Shift-X 0.001007 0.006 0.0 Bonds 0.006017 0.355 0.3 Propers 0.025916 5.935 4.4 Impropers 0.001870 0.389 0.3 Pos. Restr. 0.002112 0.106 0.1 Virial 0.002104 0.038 0.0 Calc-Ekin 0.004028 0.109 0.1 Lincs 0.006292 0.378 0.3 Lincs-Mat 0.024050 0.096 0.1 Constraint-V 0.011616 0.105 0.1 Constraint-Vir 0.000968 0.023 0.0 CMAP 0.000682 1.159 0.9 Urey-Bradley 0.020405 3.734 2.7 ----------------------------------------------------------------------------- Total 136.315 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 1 0.009 0.029 2.2 Force 1 1 11 0.198 0.652 50.1 NB X/F buffer ops. 1 1 21 0.000 0.001 0.1 Write traj. 1 1 2 0.173 0.571 43.9 Update 1 1 11 0.001 0.004 0.3 Constraints 1 1 13 0.013 0.043 3.3 Rest 0.000 0.001 0.1 ----------------------------------------------------------------------------- Total 0.395 1.302 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.394 0.395 99.9 (ns/day) (hour/ns) Performance: 4.817 4.983 Finished mdrun on rank 0 Thu Jun 16 10:07:00 2022 regressiontests-2026.2/complex/position-restraints/reference_d.tpr000066400000000000000000017111741510733302300255600ustar00rootroot00000000000000'&VERSION 2023.5-dev-20240306-e21277b456release@ -@i/n@ǸեProteinALANNH3H1HCH2H3CACT1HAHBCBCT3HB1HB2HB3COCYSNH1HNHCT2SGSHG1HSASPCGCCOD1OCOD2GLUHG2CDOE1OE2PHECD1HD1HPCE1HE1CZHZCD2HD2CE2HE2GLYHA1HA2HISND1NR2CPH1CPH2HR1NE2NR1HR3ILECG2HG21HG22HG23CG1HG11HG12HD3LYSCENZHZ1HZ2HZ3LEUHGHD11HD12HD13HD21HD22HD23METSDHE3ASNND2NH2PROCP3CP1CP2GLNHE21HE22ARGNENC2HEHH11HH12HH21HH22SEROGOH1THROG1VALHG13TRPCYNE1NYCPTCE3CZ3CZ2CH2HH2TYROHHHOT1OT2SOLOWOWT3HW1HWT3HW2O1NASODMGKPOTCSCESCALCLCLAZNSystem Protein-HC-alphaBackbone MainChain MainChain+Cb MainChain+H SideChain SideChain-Hrest&%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444>>>>>>>>>>@(??qŻ3>Za%?&` ~>%MBL?e[O>/^E?Bt>>-\Щ?n}&Qj>WP>?pZϕQ>ۚ]?eAܐQ>Ȓ>G?n>fz??Lj|>́Bg?&S$0>Kش ?jj+]4>xpt?j`i>Ձ^>?G(^9>|K?`5=s>ßaÎ7?6#H>t&`BxI?<ЖO|>^Չ?j?.2> ꔽ?eN$>T0t?&` ~>%MBL>+:wr@4=>P"=??>6&ڃ?I=>2ĕ2N6?p,A> #?6Q>@vS ?#)]>Bߣ|R>l,<`?*m>-v\[6? y2ަ>,Q)>~K~R=\r>H>Wd->a\П<=k׽ A&>A*8=|?>>ӡSI5 ?o+>윺A!?e[O>/^E?9AM>@4=?XTs\{>ۡ/k?8!?v>rD)w>?b2:<>sJ?cX4H>ޫ4x5S?Z~лf>$_?aC>^>e[:?s >G ?$s& >`\m?_P"U>wKuD?^~>RD2?>咠z>1>%?S%1>EXm?1 ] >ߺY_f?2Kw>Wq?`:f>Ғ`c(?Zj;>8r?Bt>>-\Щ>P"=??8!?v>rD)w>?V7>F Vy?A' ~>0d?BQ%>E?F?5`~>Yt?AbG5>8=!?RDGY> Y\>O&Sp=ǝ^ ?•Ij?9\Y?(R>OoI4U?0֑^>Ƌ{p?> b/? 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Improper Dih. CMAP Dih. 9.05598e+02 2.34603e+03 1.85927e+03 1.55608e+02 -3.79432e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Position Rest. 9.14532e+02 1.40927e+04 -1.11090e+03 -2.00075e+04 4.64756e+00 Potential Kinetic En. Total Energy Conserved En. Temperature -1.21949e+03 3.20665e+03 1.98716e+03 1.97175e+03 3.04037e+02 Pressure (bar) Constr. rmsd -2.54686e+00 0.00000e+00 Total Virial (kJ/mol) 7.86148e+02 -1.29349e+01 -6.05673e+01 -1.29320e+01 1.45954e+03 4.75642e+01 -6.05883e+01 4.75472e+01 1.03875e+03 Pressure (bar) 2.64379e+01 3.27067e+00 5.66752e+00 3.27039e+00 -3.96312e+01 -6.95908e+00 5.66958e+00 -6.95741e+00 5.55273e+00 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.066620 0.600 0.4 NxN RF Elec. + LJ [F] 2.390112 90.824 66.6 NxN RF Elec. + LJ [V&F] 0.531136 28.681 21.0 NxN RF Electrostatics [F] 0.029520 0.915 0.7 NxN RF Electrostatics [V&F] 0.006560 0.236 0.2 1,4 nonbonded interactions 0.029183 2.626 1.9 Shift-X 0.001007 0.006 0.0 Bonds 0.006017 0.355 0.3 Propers 0.025916 5.935 4.4 Impropers 0.001870 0.389 0.3 Pos. Restr. 0.002112 0.106 0.1 Virial 0.002104 0.038 0.0 Calc-Ekin 0.004028 0.109 0.1 Lincs 0.006292 0.378 0.3 Lincs-Mat 0.024050 0.096 0.1 Constraint-V 0.011616 0.105 0.1 Constraint-Vir 0.000968 0.023 0.0 CMAP 0.000682 1.159 0.9 Urey-Bradley 0.020405 3.734 2.7 ----------------------------------------------------------------------------- Total 136.315 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 1 0.008 0.028 2.1 Force 1 1 11 0.190 0.626 47.2 NB X/F buffer ops. 1 1 21 0.000 0.001 0.1 Write traj. 1 1 2 0.189 0.625 47.1 Update 1 1 11 0.001 0.004 0.3 Constraints 1 1 13 0.013 0.042 3.1 Rest 0.000 0.001 0.1 ----------------------------------------------------------------------------- Total 0.402 1.327 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.402 0.402 99.9 (ns/day) (hour/ns) Performance: 4.728 5.076 Finished mdrun on rank 0 Wed Jun 15 12:10:07 2022 regressiontests-2026.2/complex/position-restraints/reference_s.tpr000066400000000000000000012733541510733302300256020ustar00rootroot00000000000000'&VERSION 2023.5-dev-20240306-e21277b456releasevpAQ@cI@=ProteinALANNH3H1HCH2H3CACT1HAHBCBCT3HB1HB2HB3COCYSNH1HNHCT2SGSHG1HSASPCGCCOD1OCOD2GLUHG2CDOE1OE2PHECD1HD1HPCE1HE1CZHZCD2HD2CE2HE2GLYHA1HA2HISND1NR2CPH1CPH2HR1NE2NR1HR3ILECG2HG21HG22HG23CG1HG11HG12HD3LYSCENZHZ1HZ2HZ3LEUHGHD11HD12HD13HD21HD22HD23METSDHE3ASNND2NH2PROCP3CP1CP2GLNHE21HE22ARGNENC2HEHH11HH12HH21HH22SEROGOH1THROG1VALHG13TRPCYNE1NYCPTCE3CZ3CZ2CH2HH2TYROHHHOT1OT2SOLOWOWT3HW1HWT3HW2O1NASODMGKPOTCSCESCALCLCLAZNSystem Protein-HC-alphaBackbone MainChain MainChain+Cb MainChain+H SideChain SideChain-Hrest&%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444>>>>>>>>>>@(?;6֠8)51/2r;*߬6ׁz:E4m ;wu6⼷;r6׊;* 6.D;t{73<7_V`972^ŝ;SP6+;P6 :9E44;6937A964;W>6xb;-o6R8)51/2r1X7#n[82(6r-׼8T?188BP1$8{0\8y2923eb'5P8qSp1o8lk1eH6Z.(7ȉ0)5P+]v6z.@8808|(0d;*߬6ׁz82(:£69Ʃ 4ے;6S;6Y:6V ; 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Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Oliver Fleetwood Gaurav Garg Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2022-beta1-dev-20211123-c831d37c81 (double precision) Executable: /home/mabraham/git/review/build-cmake-gcc-double-reference/install/bin/gmx_d Data prefix: /home/mabraham/git/review/build-cmake-gcc-double-reference/install Working dir: /home/mabraham/git/regressiontests/complex/pr-vrescale Process ID: 237245 Command line: gmx_d mdrun -notunepme GROMACS version: 2022-beta1-dev-20211123-c831d37c81 GIT SHA1 hash: c831d37c8148f0af60cbc03ed7e35b7f5a20a9ae Precision: double Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: hwloc-2.1.0 Tracing support: disabled C compiler: /usr/bin/gcc-7 GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/g++-7 GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-10750H CPU @ 2.60GHz Family: 6 Model: 165 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Full, with devices Sockets, cores, and logical processors: Socket 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] Numa nodes: Node 0 (16515796992 bytes mem): 0 6 1 7 2 8 3 9 4 10 5 11 Latency: 0 0 1.00 Caches: L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L2: 262144 bytes, linesize 64 bytes, assoc. 4, shared 2 ways L3: 12582912 bytes, linesize 64 bytes, assoc. 16, shared 12 ways PCI devices: 0000:01:00.0 Id: 10de:1f95 Class: 0x0302 Numa: 0 0000:00:02.0 Id: 8086:9bc4 Class: 0x0300 Numa: 0 0000:00:14.3 Id: 8086:06f0 Class: 0x0280 Numa: 0 0000:6d:00.0 Id: 1344:5405 Class: 0x0108 Numa: 0 Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 20 bd-fric = 0 ld-seed = 1993 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 20 nstcalcenergy = 20 nstenergy = 20 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.9 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.9 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 0.9 DispCorr = EnerPres table-extension = 1 fourierspacing = 0 fourier-nx = 56 fourier-ny = 28 fourier-nz = 28 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = Parrinello-Rahman pcoupltype = Isotropic nstpcouple = 10 tau-p = 2 compressibility (3x3): compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 4997 ref-t: 298 tau-t: 0.5 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 100, rlist from 0.9 to 0.999 When checking whether update groups are usable: At least one moleculetype does not conform to the requirements for using update groups Initializing Domain Decomposition on 1 ranks Dynamic load balancing: auto Minimum cell size due to atom displacement: 0.657 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.406 nm, LJ-14, atoms 1382 1385 multi-body bonded interactions: 0.406 nm, Proper Dih., atoms 1382 1385 Minimum cell size due to bonded interactions: 0.447 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.765 nm Estimated maximum distance required for P-LINCS: 0.765 nm This distance will limit the DD cell size, you can override this with -rcon Using 0 separate PME ranks because: there are too few total ranks for efficient splitting Optimizing the DD grid for 1 cells with a minimum initial size of 0.765 nm The maximum allowed number of cells is: X 7 Y 3 Z 3 Domain decomposition grid 1 x 1 x 1, separate PME ranks 0 PME domain decomposition: 1 x 1 x 1 The initial number of communication pulses is: The initial domain decomposition cell size is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.999 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 0.999 nm multi-body bonded interactions (-rdd) 0.999 nm atoms separated by up to 5 constraints (-rcon) 3.015 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: The minimum size for domain decomposition cells is 0.999 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.999 nm two-body bonded interactions (-rdd) 0.999 nm multi-body bonded interactions (-rdd) 0.999 nm atoms separated by up to 5 constraints (-rcon) 0.999 nm NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.288146 nm for Ewald Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-05 Initialized non-bonded Ewald tables, spacing: 8.85e-04 size: 1018 Generated table with 3998 data points for 1-4 COUL. Tabscale = 2000 points/nm Generated table with 3998 data points for 1-4 LJ6. Tabscale = 2000 points/nm Generated table with 3998 data points for 1-4 LJ12. Tabscale = 2000 points/nm Long Range LJ corr.: 2.8773e-03 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.099 nm, rlist 0.999 nm inner list: updated every 22 steps, buffer 0.001 nm, rlist 0.901 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.219 nm, rlist 1.119 nm inner list: updated every 22 steps, buffer 0.048 nm, rlist 0.948 nm Using Geometric Lennard-Jones combination rule Removing pbc first time Linking all bonded interactions to atoms Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 1000 There are constraints between atoms in different decomposition domains, will communicate selected coordinates each lincs iteration ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 2400 Atoms Atom distribution over 1 domains: av 2400 stddev 0 min 2400 max 2400 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 296.115 K Started mdrun on rank 0 Tue Nov 23 15:07:12 2021 Step Time 0 0.00000 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.04220e+03 9.36795e+02 -4.20086e+02 0.00000e+00 -1.35148e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.15153e+04 2.62088e+02 -2.27760e+04 6.14234e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66336e+04 -1.66303e+04 2.95679e+02 -5.25950e+02 -3.60064e+01 Constr. rmsd 0.00000e+00 Step Time 20 0.04000 Writing checkpoint, step 20 at Tue Nov 23 15:07:13 2021 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03169e+03 9.27640e+02 -4.33340e+02 0.00000e+00 -1.37677e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.14346e+04 2.29086e+02 -2.27865e+04 6.17991e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66066e+04 -1.66288e+04 2.97488e+02 -5.25950e+02 -2.09612e+01 Constr. rmsd 0.00000e+00 Energy conservation over simulation part #1 of length 0.04 ns, time 0 to 0.04 ns Conserved energy drift: 1.62e-02 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03695e+03 9.32218e+02 -4.26713e+02 0.00000e+00 -1.36412e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.14749e+04 2.45587e+02 -2.27812e+04 6.16113e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66201e+04 -1.66295e+04 2.96583e+02 -5.25950e+02 -2.84838e+01 Constr. rmsd 0.00000e+00 Box-X Box-Y Box-Z 6.03066e+00 3.01533e+00 3.01533e+00 Total Virial (kJ/mol) 2.42617e+03 -3.67941e+02 -1.22241e+02 -3.67941e+02 2.09454e+03 2.89486e+02 -1.22241e+02 2.89486e+02 1.78150e+03 Pressure (bar) -2.01168e+02 2.18808e+02 1.05187e+02 2.18808e+02 -3.49485e+01 -1.73905e+02 1.05187e+02 -1.73905e+02 1.50665e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.414912 3.734 0.5 NxN QSTab Elec. + LJ [F] 3.915520 160.536 21.8 NxN QSTab Elec. + LJ [V&F] 0.412160 24.317 3.3 NxN LJ [F] 3.786320 124.949 17.0 NxN LJ [V&F] 0.398560 17.138 2.3 NxN QSTab Elec. [F] 3.429120 116.590 15.8 NxN QSTab Elec. [V&F] 0.360960 14.799 2.0 1,4 nonbonded interactions 0.012600 1.134 0.2 Calc Weights 0.151200 5.443 0.7 Spread Q Bspline 3.225600 6.451 0.9 Gather F Bspline 3.225600 19.354 2.6 3D-FFT 28.437780 227.502 30.9 Solve PME 0.032928 2.107 0.3 Reset In Box 0.002400 0.007 0.0 CG-CoM 0.004800 0.014 0.0 Angles 0.016800 2.822 0.4 Propers 0.012600 2.885 0.4 Virial 0.007335 0.132 0.0 Stop-CM 0.007200 0.072 0.0 Calc-Ekin 0.014400 0.389 0.1 Lincs 0.023000 1.380 0.2 Lincs-Mat 0.220800 0.883 0.1 Constraint-V 0.070400 0.634 0.1 Constraint-Vir 0.006600 0.158 0.0 Settle 0.009200 3.404 0.5 ----------------------------------------------------------------------------- Total 736.837 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for LINCS: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.008 0.020 0.8 Neighbor search 1 1 1 0.021 0.055 2.3 Force 1 1 21 0.583 1.511 62.7 PME mesh 1 1 21 0.240 0.623 25.8 NB X/F buffer ops. 1 1 41 0.001 0.004 0.2 Write traj. 1 1 2 0.018 0.046 1.9 Update 1 1 21 0.004 0.011 0.4 Constraints 1 1 23 0.054 0.139 5.8 Rest 0.001 0.002 0.1 ----------------------------------------------------------------------------- Total 0.930 2.411 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 21 0.019 0.049 2.0 PME gather 1 1 21 0.019 0.049 2.0 PME 3D-FFT 1 1 42 0.147 0.382 15.9 PME solve Elec 1 1 21 0.055 0.142 5.9 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.930 0.930 100.0 (ns/day) (hour/ns) Performance: 3.901 6.152 Finished mdrun on rank 0 Tue Nov 23 15:07:13 2021 regressiontests-2026.2/complex/pr-vrescale/reference_d.tpr000066400000000000000000003544701510733302300237440ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release `س@eU.s@eU.s@eU.s??IOOMOAOEOWNNTNLNRNZNECCH0CH1CH2CH3CH4CH2rCR1HCHDUMSCU1+CU2+FEZN2+MG2+CA2+PARFCLBRCMetOMetNA+CL-CChlCLChlHChlSDmsoCDmsoODmsoCCl4CLCl4FTFECTFECHTFEOTFECUreaOUreaNUreaSIMNH3MWSOLHW1HW2HexaneHEXC1C2C3C4C5C6 water+hexaneSystemWater non-WaterOtherrestC%%%%%%%%%%%%%%%%@ !!>@(??ep#w>v<?t">ay?r>-ӂ?t">ay?f">9+?Z^9}>]?r>-ӂ?Z^9}>]?~3 ?Ȕj ??<@<@@zG@zG?wMP>n !.?wMP>n !.?sYFޯ>㚸?sYFޯ>㚸?Õ$/?Õ$/8@/[W> @/[W> ? ěT? ? ěT? ? ěT? ? ěT? 9:8   ;@.R@.R@, @, @, @, @, @, @, @, @.R@.R=>?@AB<    `DE8FG<H?lC?9XbM?bM?XbM?o?O;dZ?tj? 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When used with a single-range cut-off (or a correct Trotter multiple-time-stepping scheme), physical properties, such as the density, might differ from the intended values. Since there are researchers actively working on validating GROMOS with modern integrators we have not yet removed the GROMOS force fields, but you should be aware of these issues and check if molecules in your system are affected before proceeding. Further information is available at https://gitlab.com/gromacs/gromacs/-/issues/2884, and a longer explanation of our decision to remove physically incorrect algorithms can be found at https://doi.org/10.26434/chemrxiv.11474583.v1 . regressiontests-2026.2/complex/pr-vrescale/reference_s.edr000066400000000000000000000031601510733302300237130ustar00rootroot00000000000000&/G96AnglekJ/mol Proper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPres. DCbarPressurebar Constr. rmsdBox-XnmBox-YnmBox-ZnmVolumenm^3Densitykg/m^3pVkJ/molEnthalpykJ/molVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nm Box-Vel-XXnm/ps Box-Vel-YYnm/ps Box-Vel-ZZnm/psT-SystemK Lamb-SystemЕR?`bM/DFRDj2 ĨbG(ƨC ƱJEƁƁC|F+@+@@+@@+B[TD9 @SUƁE(r8q}{E$~,~,D}`CuBDCuûXBǵdBBǯCD C?ЕR?zG{?`bM/DDg:ثĬG,ƧuCeƲeEIƁƁCe|0l@*@@*@@*B[TD9 @SUƁE(täls>DäjD@D<s>D;5DC@'C*tC@ C C*bA,C,qT: $9$9$Ce?regressiontests-2026.2/complex/pr-vrescale/reference_s.log000066400000000000000000000614661510733302300237370ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2022-beta1-dev-20211123-c831d37c81 (-: GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Oliver Fleetwood Gaurav Garg Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2022-beta1-dev-20211123-c831d37c81 Executable: /home/mabraham/git/review/build-cmake-gcc-reference/install/bin/gmx Data prefix: /home/mabraham/git/review/build-cmake-gcc-reference/install Working dir: /home/mabraham/git/regressiontests/complex/pr-vrescale Process ID: 249221 Command line: gmx mdrun -notunepme GROMACS version: 2022-beta1-dev-20211123-c831d37c81 GIT SHA1 hash: c831d37c8148f0af60cbc03ed7e35b7f5a20a9ae Precision: mixed Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/gcc-7 GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/g++-7 GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-10750H CPU @ 2.60GHz Family: 6 Model: 165 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Sockets, cores, and logical processors: Socket 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 20 bd-fric = 0 ld-seed = 1993 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 20 nstcalcenergy = 20 nstenergy = 20 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.9 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.9 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 0.9 DispCorr = EnerPres table-extension = 1 fourierspacing = 0 fourier-nx = 56 fourier-ny = 28 fourier-nz = 28 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = Parrinello-Rahman pcoupltype = Isotropic nstpcouple = 10 tau-p = 2 compressibility (3x3): compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 4997 ref-t: 298 tau-t: 0.5 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 100, rlist from 0.9 to 0.999 When checking whether update groups are usable: At least one moleculetype does not conform to the requirements for using update groups Initializing Domain Decomposition on 1 ranks Dynamic load balancing: auto Minimum cell size due to atom displacement: 0.657 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.406 nm, LJ-14, atoms 1382 1385 multi-body bonded interactions: 0.406 nm, Proper Dih., atoms 1382 1385 Minimum cell size due to bonded interactions: 0.447 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.765 nm Estimated maximum distance required for P-LINCS: 0.765 nm This distance will limit the DD cell size, you can override this with -rcon Using 0 separate PME ranks because: there are too few total ranks for efficient splitting Optimizing the DD grid for 1 cells with a minimum initial size of 0.765 nm The maximum allowed number of cells is: X 7 Y 3 Z 3 Domain decomposition grid 1 x 1 x 1, separate PME ranks 0 PME domain decomposition: 1 x 1 x 1 The initial number of communication pulses is: The initial domain decomposition cell size is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.999 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 0.999 nm multi-body bonded interactions (-rdd) 0.999 nm atoms separated by up to 5 constraints (-rcon) 3.015 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: The minimum size for domain decomposition cells is 0.999 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.999 nm two-body bonded interactions (-rdd) 0.999 nm multi-body bonded interactions (-rdd) 0.999 nm atoms separated by up to 5 constraints (-rcon) 0.999 nm NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.288146 nm for Ewald Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-05 Initialized non-bonded Ewald tables, spacing: 8.85e-04 size: 1018 Generated table with 999 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 999 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 999 data points for 1-4 LJ12. Tabscale = 500 points/nm Long Range LJ corr.: 2.8773e-03 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.099 nm, rlist 0.999 nm inner list: updated every 22 steps, buffer 0.001 nm, rlist 0.901 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.219 nm, rlist 1.119 nm inner list: updated every 22 steps, buffer 0.048 nm, rlist 0.948 nm Using Geometric Lennard-Jones combination rule Removing pbc first time Linking all bonded interactions to atoms Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 1000 There are constraints between atoms in different decomposition domains, will communicate selected coordinates each lincs iteration ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 2400 Atoms Atom distribution over 1 domains: av 2400 stddev 0 min 2400 max 2400 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 296.116 K Started mdrun on rank 0 Tue Nov 23 15:50:22 2021 Step Time 0 0.00000 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.04220e+03 9.36795e+02 -4.20086e+02 0.00000e+00 -1.35148e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.15154e+04 2.62083e+02 -2.27761e+04 6.14235e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66338e+04 -1.66305e+04 2.95679e+02 -5.25950e+02 -3.60685e+01 Constr. rmsd 0.00000e+00 Step Time 20 0.04000 Writing checkpoint, step 20 at Tue Nov 23 15:50:23 2021 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03169e+03 9.27644e+02 -4.33340e+02 0.00000e+00 -1.37677e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.14348e+04 2.29081e+02 -2.27867e+04 6.17991e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66068e+04 -1.66289e+04 2.97487e+02 -5.25950e+02 -2.11486e+01 Constr. rmsd 0.00000e+00 Energy conservation over simulation part #1 of length 0.04 ns, time 0 to 0.04 ns Conserved energy drift: 1.62e-02 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03694e+03 9.32220e+02 -4.26713e+02 0.00000e+00 -1.36413e+03 Disper. corr. Coulomb (SR) Coul. recip. Potential Kinetic En. -1.73022e+03 -2.14751e+04 2.45582e+02 -2.27814e+04 6.16113e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66203e+04 -1.66297e+04 2.96583e+02 -5.25950e+02 -2.86086e+01 Constr. rmsd 0.00000e+00 Box-X Box-Y Box-Z 6.03066e+00 3.01533e+00 3.01533e+00 Total Virial (kJ/mol) 2.42623e+03 -3.67995e+02 -1.22094e+02 -3.68019e+02 2.09494e+03 2.89700e+02 -1.22120e+02 2.89672e+02 1.78166e+03 Pressure (bar) -2.01206e+02 2.18838e+02 1.05098e+02 2.18853e+02 -3.51934e+01 -1.74034e+02 1.05114e+02 -1.74018e+02 1.50573e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.414912 3.734 0.5 NxN QSTab Elec. + LJ [F] 3.915520 160.536 21.8 NxN QSTab Elec. + LJ [V&F] 0.412160 24.317 3.3 NxN LJ [F] 3.786320 124.949 17.0 NxN LJ [V&F] 0.398560 17.138 2.3 NxN QSTab Elec. [F] 3.429120 116.590 15.8 NxN QSTab Elec. [V&F] 0.360960 14.799 2.0 1,4 nonbonded interactions 0.012600 1.134 0.2 Calc Weights 0.151200 5.443 0.7 Spread Q Bspline 3.225600 6.451 0.9 Gather F Bspline 3.225600 19.354 2.6 3D-FFT 28.437780 227.502 30.9 Solve PME 0.032928 2.107 0.3 Reset In Box 0.002400 0.007 0.0 CG-CoM 0.004800 0.014 0.0 Angles 0.016800 2.822 0.4 Propers 0.012600 2.885 0.4 Virial 0.007335 0.132 0.0 Stop-CM 0.007200 0.072 0.0 Calc-Ekin 0.014400 0.389 0.1 Lincs 0.023000 1.380 0.2 Lincs-Mat 0.220800 0.883 0.1 Constraint-V 0.070400 0.634 0.1 Constraint-Vir 0.006600 0.158 0.0 Settle 0.009200 3.404 0.5 ----------------------------------------------------------------------------- Total 736.837 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for LINCS: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.007 0.019 0.8 Neighbor search 1 1 1 0.021 0.054 2.2 Force 1 1 21 0.584 1.514 62.7 PME mesh 1 1 21 0.243 0.629 26.0 NB X/F buffer ops. 1 1 41 0.002 0.004 0.2 Write traj. 1 1 2 0.016 0.042 1.7 Update 1 1 21 0.004 0.011 0.5 Constraints 1 1 23 0.053 0.137 5.7 Rest 0.002 0.005 0.2 ----------------------------------------------------------------------------- Total 0.932 2.415 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 21 0.019 0.049 2.0 PME gather 1 1 21 0.019 0.048 2.0 PME 3D-FFT 1 1 42 0.148 0.384 15.9 PME solve Elec 1 1 21 0.057 0.147 6.1 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.931 0.932 100.0 (ns/day) (hour/ns) Performance: 3.895 6.162 Finished mdrun on rank 0 Tue Nov 23 15:50:23 2021 regressiontests-2026.2/complex/pr-vrescale/reference_s.tpr000066400000000000000000001723341510733302300237600ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release `[@+@@+@@+??IOOMOAOEOWNNTNLNRNZNECCH0CH1CH2CH3CH4CH2rCR1HCHDUMSCU1+CU2+FEZN2+MG2+CA2+PARFCLBRCMetOMetNA+CL-CChlCLChlHChlSDmsoCDmsoODmsoCCl4CLCl4FTFECTFECHTFEOTFECUreaOUreaNUreaSIMNH3MWSOLHW1HW2HexaneHEXC1C2C3C4C5C6 water+hexaneSystemWater non-WaterOtherrestC%%%%%%%%%%%%%%%%@ !!>@(?;+60;_A7 ;7m;_A7 <67߆`< [7]1;7m< [7]1;8vE=>'8|D|D@p@p;n6pi;n6pi;76;76>>8AXPAXP?%>P?%>P?%>P?%>P9:8   ;Ap\Ap\A`nA`nA`nA`nA`nA`nA`nA`nAp\Ap\=>?@AB<    `DE8FG<H?;??@??V?J~? ?bN?'+@"?/?`A@!??NV@$z?#?U?}@ G?r=mh@l?I=}@?|=F@\?$?h9@;?V?c@?V?y#@.{?>`@( ?&>I@2=q?>Ǯ@?@?H?@;@#?Ǯ@ȴ?(?+@7\)??l@;??"@6@@x?@@E?~@$@?t?u?pbN@-?䛦?lD@'w??}?\j@1hs?ȓu>J@-/?E>@'?Z> Ĝ@,@?\)@'K@ƨ?(@%@-?1@"\@ x?ȴ@4I@ j?A@8@dZ?@5T?ff?̬??dZ?`??ƨ??P???P`?ա??L??{dZ?A%?F?-?=q? =? ?ۥ?K?R?V?h>tj?Ƈ+?>{m?|?O>?/@+S>@^@,?7@j@,>Q@%?K@49X??@:~??7@1#?@^>X@@r?@G@ b>K@@ p>?{@1'>9?\@;>ix?V???-?n? =??S?\?@{?C>@?l> @1?P>5??@)??=q@-?`?@,?w@ ??@#?M?|@$9X??~@>?@%>?o@Q>;??@-O?5??@+ ?y?I@3S?ƨ?@)>?%@$D>?x@,I>ؓu@&?;m@r@hs?>v@ J@?Rn@o?ff?*=q@`??"@?S?/@@j@'w@@X@(b@t@  @'\)@l?`B@m@1X?@I@7+?H@+@.{@o??K@?\?NV@Z?n?7P?˅?o>m?°!?>%??5?>ff@$@-?j@$I@.?+@n@2-??V?@C??"@X?#?%@l@ /?bN@D@ G?x@=q@33?!@!?Ĝ@ G@^?@ ?}@hs?/@C@%?r?!? ????\)??b@ƨ?V? ?p??S@M?`???~v?`?1'?n{?#S?~?tj?@-p??ԛ@0Ĝ?b?ʟ@0>H?@ ??}?R@D?\?O@ ?=q? ?D@<(@? =@>E@ j?V@5@1'@V@M?@{@p?%@ x@?p?x@^5?33?z@ b?E?@?+@@@"@@@ @ @^@"-@ ? ?V@?9X?ٙ@j? ^?ff?%?E@?У?/@O??F@@ %?S?X@+?X?R@ z?dZ??j@t>7?t@->? =@y>j@ @/?|@P@\)?&@;d@?ɺ^?z@9>&y?9X@: J=%?S@3F>F@?? 7L@bN?(>|@?n??v?<(??x?Rn?$?=q?)7L?°!@ @j?ix@!@?yX@@?w =@hs="@#"@=+@!7@n>Kƨ@%?@+@A?@#@9X?@#@/@?o?B\?V?cS?W?Q?kƨ?0 @?333=m@^5?D=D@l?2>2-? =Ƨ?M?I> I?C?> J?mO??;">?p?;m? h?\)?#o>ؓu?^5??I?bN?1'? ?1'??y?@>5?@!?9@:M@ @^5@>@?^5@"n?;?@?陚?n@???1@y??ȓu@??@"?5??`B>b?j?>F?š?ա>cS@ @;?@@@A?33@n@>?(?^?-@??-V@?;d?D@?m>ƨ@?j>P`@?ǍP>ƨ@`?$@)@:?(@%-@:H?V@' =@5T@(@97@&ff@@3F@#ƨ@+@=@" J? ?䛦???x?܋D?7L?K?#?=? 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D,[BOěÊ_CADnz*CCBG0Bš$@l2ˬ'EBA9ABx!];BC3cCOC(oϨB_L"CtB=&!Aƫ·CB(;CC5nÏ)vf{ jCCßPBöBCBA ԙB"tBen3"p C1R¬.ݏBB j$CTBHChu+RCbCd{í]aGڮC¬^Có#KCQBpkeCM\C,̒DnˆP B[TWBJ5BӌjMtرDlÓ%ëCCH0C8CKAWx x¾®vC%ZDE5ŽC$rC.C0JBkxA֖ ыB3UîBv-D ,F@O!CK8B"jC C\Cd‘>tAT ɾ@ÈBXCO?-3BXB+M C`xU긥EC+Cq$C CAUÆ4ZCS!ÚVA,CiC'BUu,'lu2aCB)SMB6Cu>˟DB?saz AUlCS .elCJJB+\ArËghV+C`(gh iCFkC_AݬOÇaA]Zj~BqݚBL59;lAJ7YB &BA>ېϻ—Â;\;CH@ C9P‰(ChB~8AeSBPkÌ!Lpz*C~BCAKCi) C>JOThCUNC#st¼Av±SBQzVCBaxCH—hï{FKB*C>B~TB5r<BP?BEqCX4C$B*r)GҼ(+xC/BzCTZl/ÙmB:eB B̾͐PI)î_z8CC5ɿe@5 B2Apx?ÚB Ce:{*Eð.„¢ACԴC$Q@Y—jDk^\CWeuC*¿ðB΋DÕ<|BU C5CYtQ{%ԚC3C ٹº-O<BuCtCULCnM;ÚsBC!'CJIfC=[ְìV嗨Cro{|PCnWhDC,#ÀGޜBXC +,f?Ï-Ê>3Cz$C<B\C CSouSBcL C3j!i BA3Ce*D†,Cص´JC-'ÝLCUA"BĶ@"†pT߅®@C9zC`©D/Íwx¥yÅhF\ªB wöŠC.ZCVD(SEV¨J)B;C>œCC4þBj4T}jRYA'C{B|Cbi >sWç=BAwA?BeBGy2½BBn\B°C +!@R|4EsB<-C$~C"{S@'BNƔCz BkRPBBހBÉA|CMB.nC(8t+y¹7BzGwŸBnC4BcLQ/W((BAC4}+݉÷BBOB%" HpFBk#›9Ae?B9JC½wlB2t jeZ$BABÞ9CC߳(C֌7ZšÎXΚ~BɚBs C[[ 3K‰{B9UBB[@CDJCtTau×\V̸Cp395{ $CCBLP¬äA[ À C߻4B'CϳgBRBb!.C/GjðiH :C^8CEB0M,JB] 0mB˒C5C#wBw™v(  B'»gyB"ü"MC0H[CLy;Bo?AACF*d,C*{:$lÕ\@BCBABupHA: @vB`ÝmGÄB&CdCBIC &#CAtC =]ô|¾BgXCuB1B9 -B*B_lCdQWC_AXBD¬)@+NCC5CB5z&,\ƜaC4TCIPwA:TÊ(BGtfINAB_‘ .C[ AB!98CGA7@BoB)4B˜B{CC)âJyqCCF!]ÙCBR`CABwCAB~@C|tBR`BAÇĝB3g2C^OfCOA t|htB_̚CC kBӕCbBI CзC]üzCU8H / : CSڂC. B|o $ BC!BSä8C CFDk5\gýA*C#BzB xB5CkABFpò $t+B9CjDCLpqD}0AaGC~m0?1o党BMҲBmb,tuB5CAi[;mB8vf~C0C^@CʧA]YpBE4^\i b7A .[BIB(B ]@9>HB̈́;C> 70dCp rB|dr/C2gZCRL BCs"zRXLDJ$ 80BBZ@i1@5P+C Al&CW BR8ƊC;D"{Ú5Bw&Q~/BR7BORCX~mBov`*B-eWBjB97ċÜjzDYCTB^zÄt@@@ھ hA<‚C2BGվ—Կ)9UBFC&(C.R$vAYY)BvBR VxBl&CC\l?B2.CD]i(5YwCA!ÈkADB*ƹBhzCA!MfM0w]xAXC¹C"CB8dÌyÐregressiontests-2026.2/complex/pr-vrescale/reference_s.warn000066400000000000000000000020431510733302300241070ustar00rootroot00000000000000WARNING 1 [file /home/hess/regressiontests/complex/pr-vrescale/grompp.mdp]: For proper integration of the Parrinello-Rahman barostat, tau-p (2) should be at least 200 times larger than nstpcouple*dt (0.02) WARNING 2 [file topol.top, line 51]: The GROMOS force fields have been parametrized with a physically incorrect multiple-time-stepping scheme for a twin-range cut-off. When used with a single-range cut-off (or a correct Trotter multiple-time-stepping scheme), physical properties, such as the density, might differ from the intended values. Since there are researchers actively working on validating GROMOS with modern integrators we have not yet removed the GROMOS force fields, but you should be aware of these issues and check if molecules in your system are affected before proceeding. Further information is available at https://gitlab.com/gromacs/gromacs/-/issues/2884, and a longer explanation of our decision to remove physically incorrect algorithms can be found at https://doi.org/10.26434/chemrxiv.11474583.v1 . regressiontests-2026.2/complex/pr-vrescale/topol.top000066400000000000000000000030211510733302300226140ustar00rootroot00000000000000#include "gromos53a6.ff/forcefield.itp" #include "gromos53a6.ff/spce.itp" [ moleculetype ] ; Name nrexcl Hexane 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 CH3 1 HEX C1 1 0 15.035 2 CH2 1 HEX C2 2 0 14.027 3 CH2 1 HEX C3 3 0 14.027 4 CH2 1 HEX C4 4 0 14.027 5 CH2 1 HEX C5 5 0 14.027 6 CH3 1 HEX C6 6 0 15.035 [ bonds ] ; ai aj funct c0 c1 c2 c3 1 2 2 gb_27 2 3 2 gb_27 3 4 2 gb_27 4 5 2 gb_27 5 6 2 gb_27 [ pairs ] ; ai aj funct c0 c1 c2 c3 1 4 1 2 5 1 3 6 1 [ angles ] ; ai aj ak funct c0 c1 c2 c3 1 2 3 2 ga_15 2 3 4 2 ga_15 3 4 5 2 ga_15 4 5 6 2 ga_15 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 1 2 3 4 1 gd_34 gd_34 2 3 4 5 1 gd_34 gd_34 3 4 5 6 1 gd_34 gd_34 [ system ] water+hexane [ molecules ] SOL 400 Hexane 200 regressiontests-2026.2/complex/pull_constraint/000077500000000000000000000000001510733302300217345ustar00rootroot00000000000000regressiontests-2026.2/complex/pull_constraint/README000066400000000000000000000003471510733302300226200ustar00rootroot00000000000000COM pulling with constraint and flat-bottom Test a mix of constraint and flat-bottom coordinates. There is a constraint between two water molecules and an flat-bottom potential between one of those two and a third water molecule. regressiontests-2026.2/complex/pull_constraint/conf.gro000066400000000000000000001273231510733302300234020ustar00rootroot00000000000000Water 648 1SOL OW 1 1.616 0.659 1.150 -0.1589 -0.2989 0.2408 1SOL HW1 2 1.528 0.706 1.145 -0.8546 -1.6178 -0.3126 1SOL HW2 3 1.654 0.650 1.058 -0.0550 -0.8484 0.3346 2SOL OW 4 0.179 0.399 1.097 -0.1846 -0.1741 -0.7427 2SOL HW1 5 0.245 0.459 1.053 0.1065 -0.4286 -0.6590 2SOL HW2 6 0.092 0.447 1.109 -0.3047 -0.1355 -1.6825 3SOL OW 7 1.815 0.377 1.782 0.3462 -0.2003 -0.3140 3SOL HW1 8 1.811 0.277 1.787 -0.5057 -0.1143 1.3751 3SOL HW2 9 1.724 0.413 1.760 0.2009 0.2660 0.9724 4SOL OW 10 0.872 0.603 0.558 -0.6862 -0.2378 0.5615 4SOL HW1 11 0.831 0.686 0.520 0.8241 -0.3740 -1.5314 4SOL HW2 12 0.840 0.591 0.652 -3.9029 0.6105 -0.2917 5SOL OW 13 0.815 1.643 0.386 0.1032 -0.2147 -1.1521 5SOL HW1 14 0.813 1.718 0.320 -1.7845 -0.1529 -1.0978 5SOL HW2 15 0.787 1.558 0.341 -0.2814 -0.3594 -0.6576 6SOL OW 16 1.102 0.741 0.024 0.5213 0.3649 0.4104 6SOL HW1 17 1.073 0.647 0.046 0.0878 -0.5844 -3.5344 6SOL HW2 18 1.022 0.796 0.000 1.0636 0.5956 -0.9498 7SOL OW 19 1.072 0.478 0.104 0.2630 0.1620 -0.2631 7SOL HW1 20 1.142 0.407 0.109 1.0352 0.8650 -0.8624 7SOL HW2 21 1.018 0.476 0.188 -0.2830 -1.6684 -0.6124 8SOL OW 22 0.027 0.799 1.687 -0.3634 -0.0182 0.0966 8SOL HW1 23 0.041 0.755 1.598 -1.7806 0.1194 -0.2188 8SOL HW2 24 0.035 0.730 1.760 1.3181 -0.0399 -0.0550 9SOL OW 25 1.008 0.035 1.031 -0.4882 0.1766 -0.3521 9SOL HW1 26 1.064 0.052 0.951 -0.8728 -0.9184 -0.8713 9SOL HW2 27 1.009 0.116 1.090 0.8201 0.5328 -0.8249 10SOL OW 28 1.314 0.382 1.519 -0.2783 0.0096 0.0015 10SOL HW1 29 1.311 0.287 1.551 0.5553 -0.0344 -0.0112 10SOL HW2 30 1.403 0.400 1.477 -0.8362 0.4894 -1.0040 11SOL OW 31 1.383 1.576 1.736 -0.8038 0.0159 -0.1172 11SOL HW1 32 1.414 1.670 1.749 -0.3705 -0.0656 -0.5216 11SOL HW2 33 1.321 1.572 1.657 0.8117 -0.3643 -1.4150 12SOL OW 34 0.073 1.627 0.671 0.0543 -0.1315 -0.4281 12SOL HW1 35 0.028 1.653 0.757 1.4126 -1.5867 0.7741 12SOL HW2 36 0.006 1.632 0.596 -1.0868 1.4526 0.6298 13SOL OW 37 1.176 0.231 0.371 0.2448 -0.1135 0.7948 13SOL HW1 38 1.079 0.253 0.366 0.5430 0.9562 -1.6465 13SOL HW2 39 1.228 0.298 0.317 1.9868 -2.5312 -0.7308 14SOL OW 40 1.443 1.158 1.341 0.4473 0.3714 -0.1622 14SOL HW1 41 1.479 1.166 1.434 1.1684 1.5463 -0.5263 14SOL HW2 42 1.358 1.105 1.343 0.0330 1.0456 1.2764 15SOL OW 43 1.780 1.286 0.731 0.4332 0.5513 0.1411 15SOL HW1 44 1.724 1.326 0.803 -0.2720 0.8149 -0.5414 15SOL HW2 45 1.780 1.347 0.651 0.7589 0.0040 -0.2849 16SOL OW 46 0.426 0.615 1.374 0.1316 -0.2551 0.3470 16SOL HW1 47 0.386 0.706 1.370 0.3252 -0.2052 -3.0185 16SOL HW2 48 0.501 0.608 1.308 1.4060 -2.3339 1.8534 17SOL OW 49 1.750 1.286 1.749 0.0439 0.0847 0.3322 17SOL HW1 50 1.679 1.231 1.704 -0.1425 0.0160 0.7099 17SOL HW2 51 1.759 1.257 1.844 0.7488 -0.0754 0.2242 18SOL OW 52 0.913 0.467 0.328 -0.5034 0.0736 0.2947 18SOL HW1 53 0.905 0.534 0.402 0.4078 3.0596 -2.0848 18SOL HW2 54 0.910 0.374 0.366 0.2153 1.4083 4.0453 19SOL OW 55 0.647 1.337 1.698 0.4214 -0.3787 0.2516 19SOL HW1 56 0.695 1.420 1.670 0.0204 0.9374 3.1419 19SOL HW2 57 0.555 1.337 1.659 0.8456 -0.1084 -0.7708 20SOL OW 58 1.586 0.328 0.279 0.6486 0.2464 0.2265 20SOL HW1 59 1.650 0.256 0.304 0.0254 0.1885 1.7349 20SOL HW2 60 1.625 0.417 0.305 0.1421 0.2092 1.1706 21SOL OW 61 0.258 1.845 1.794 -0.1081 0.0878 0.3475 21SOL HW1 62 0.283 1.925 1.739 -2.6215 0.8161 0.1502 21SOL HW2 63 0.235 1.769 1.733 -0.7701 0.2099 0.4397 22SOL OW 64 0.259 0.043 0.192 0.0823 0.3716 0.3149 22SOL HW1 65 0.218 -0.034 0.240 -0.4661 -0.5126 -1.4940 22SOL HW2 66 0.247 0.032 0.093 -1.5008 3.5712 0.0020 23SOL OW 67 0.670 1.558 1.544 0.1143 -0.4368 -0.1937 23SOL HW1 68 0.576 1.543 1.516 -0.1535 1.0283 -0.1534 23SOL HW2 69 0.732 1.535 1.468 -0.2444 -1.5631 -0.1605 24SOL OW 70 0.267 1.458 1.060 0.3651 0.6665 -0.0878 24SOL HW1 71 0.272 1.396 0.981 1.1157 0.1190 0.3790 24SOL HW2 72 0.281 1.406 1.144 -0.1955 1.2886 0.3942 25SOL OW 73 1.572 1.808 1.853 -0.3315 -0.3961 -0.3399 25SOL HW1 74 1.668 1.794 1.831 -0.0367 -0.5648 1.0200 25SOL HW2 75 1.546 1.901 1.829 -0.3860 -0.9238 -2.5784 26SOL OW 76 1.770 1.671 0.878 -0.4556 -0.0633 -0.6111 26SOL HW1 77 1.718 1.751 0.847 -0.9362 -0.8457 -1.8822 26SOL HW2 78 1.708 1.609 0.927 -0.0267 0.4361 0.6106 27SOL OW 79 1.263 1.643 0.391 0.6434 0.4210 0.1454 27SOL HW1 80 1.362 1.658 0.386 0.3696 3.7127 1.9647 27SOL HW2 81 1.217 1.696 0.320 0.0943 1.0753 0.9595 28SOL OW 82 0.477 0.257 1.861 0.7630 0.2773 0.4476 28SOL HW1 83 0.567 0.253 1.904 0.6233 0.6216 0.7774 28SOL HW2 84 0.421 0.326 1.906 -0.2768 -1.1130 1.4050 29SOL OW 85 1.058 0.662 1.255 -0.3642 -0.0822 0.0367 29SOL HW1 86 1.117 0.613 1.190 -1.4094 -1.2068 -0.0955 29SOL HW2 87 1.085 0.637 1.348 -0.3772 -0.2837 -0.0128 30SOL OW 88 1.197 0.008 0.573 -0.2962 -0.1531 0.2804 30SOL HW1 89 1.197 -0.081 0.528 -0.1537 -0.5103 0.9702 30SOL HW2 90 1.187 0.080 0.505 0.0108 -0.6750 -0.3275 31SOL OW 91 1.233 1.293 0.847 0.5181 0.1228 -0.2579 31SOL HW1 92 1.279 1.359 0.905 0.2860 -0.4132 0.5576 31SOL HW2 93 1.136 1.316 0.841 0.4132 -0.1943 0.1251 32SOL OW 94 1.515 1.767 1.070 0.2254 -0.7937 -0.1137 32SOL HW1 95 1.552 1.829 1.001 -2.5306 1.1652 -0.0292 32SOL HW2 96 1.576 1.765 1.149 1.3261 0.3569 -0.9004 33SOL OW 97 1.624 0.163 0.611 -0.0253 -0.2635 0.4387 33SOL HW1 98 1.529 0.165 0.582 -0.1223 0.6836 0.7880 33SOL HW2 99 1.683 0.155 0.531 -0.4154 -1.9917 0.2841 34SOL OW 100 0.033 1.270 1.468 0.0396 0.9547 0.4838 34SOL HW1 101 -0.011 1.205 1.406 1.5922 0.0103 0.3306 34SOL HW2 102 0.083 1.220 1.539 -1.8728 1.9996 2.7083 35SOL OW 103 0.667 0.495 0.235 0.4502 0.0533 0.1587 35SOL HW1 104 0.653 0.582 0.188 -0.0561 -0.8103 -1.3522 35SOL HW2 105 0.761 0.490 0.268 0.4691 1.1897 0.3065 36SOL OW 106 1.061 1.435 0.426 -0.3316 -0.4184 0.0910 36SOL HW1 107 0.995 1.441 0.501 -1.7469 -1.5089 -0.9947 36SOL HW2 108 1.133 1.502 0.439 -1.0355 0.0394 1.9342 37SOL OW 109 1.531 1.138 1.622 -0.3234 -0.3585 -0.5858 37SOL HW1 110 1.459 1.140 1.691 1.0973 1.1689 0.9606 37SOL HW2 111 1.602 1.072 1.650 0.4190 0.5107 -0.3727 38SOL OW 112 0.774 1.449 1.061 0.1800 -0.3743 0.2559 38SOL HW1 113 0.710 1.526 1.058 -2.1957 -2.0981 1.9362 38SOL HW2 114 0.796 1.428 1.157 -1.5815 -3.4067 0.1482 39SOL OW 115 0.605 0.232 1.328 -0.1821 0.2964 -0.8976 39SOL HW1 116 0.522 0.286 1.318 -0.7576 -0.6665 -1.4603 39SOL HW2 117 0.625 0.185 1.242 0.9160 0.4618 -0.7510 40SOL OW 118 1.743 0.840 0.678 -0.6340 0.3301 0.0298 40SOL HW1 119 1.714 0.769 0.742 1.5612 -0.3991 0.2641 40SOL HW2 120 1.764 0.924 0.729 1.2259 -0.2846 0.3390 41SOL OW 121 0.627 0.774 0.181 0.0946 0.2249 -0.3254 41SOL HW1 122 0.624 0.764 0.081 1.7275 1.7283 -0.5696 41SOL HW2 123 0.552 0.833 0.210 -0.6396 -0.5477 -0.5817 42SOL OW 124 1.844 1.765 1.790 0.1993 0.1625 -0.6516 42SOL HW1 125 1.839 1.666 1.805 -0.3021 0.4118 1.1374 42SOL HW2 126 1.933 1.799 1.822 0.1393 0.3659 -0.6972 43SOL OW 127 1.115 1.439 0.169 0.2161 -0.6328 -0.0176 43SOL HW1 128 1.045 1.388 0.119 -0.0872 -1.2844 1.0234 43SOL HW2 129 1.093 1.436 0.267 2.9516 -2.9570 0.6614 44SOL OW 130 1.158 1.038 0.144 0.1357 -0.9425 0.4838 44SOL HW1 131 1.080 0.992 0.101 -0.4771 0.3718 0.1687 44SOL HW2 132 1.134 1.064 0.237 0.6144 -1.5519 0.7921 45SOL OW 133 1.381 1.001 0.440 -0.0636 0.3754 -0.0161 45SOL HW1 134 1.361 1.069 0.511 -2.1589 -0.3901 0.1935 45SOL HW2 135 1.334 1.026 0.355 -0.4282 -0.5146 -0.0908 46SOL OW 136 0.424 1.641 0.906 -0.6387 0.2346 0.1916 46SOL HW1 137 0.372 1.653 0.822 -1.4045 0.9333 0.7528 46SOL HW2 138 0.374 1.582 0.970 -1.1712 1.5831 1.0631 47SOL OW 139 1.813 0.883 0.993 -0.3655 -0.6566 -0.0263 47SOL HW1 140 1.748 0.936 1.047 1.5976 1.3803 0.5128 47SOL HW2 141 1.852 0.942 0.921 -0.2052 -2.2455 -1.2877 48SOL OW 142 0.902 0.213 0.422 0.2254 -0.1343 0.0704 48SOL HW1 143 0.891 0.134 0.362 2.5194 -0.9805 0.6979 48SOL HW2 144 0.844 0.202 0.503 0.9610 -1.4743 0.4342 49SOL OW 145 1.678 0.570 0.341 -0.4203 0.4705 -0.1162 49SOL HW1 146 1.609 0.633 0.376 0.3390 1.2923 -0.0693 49SOL HW2 147 1.752 0.562 0.408 -0.5191 -0.5141 -0.1026 50SOL OW 148 1.384 1.418 0.109 -0.3980 0.2989 0.6361 50SOL HW1 149 1.294 1.422 0.153 -0.4965 -0.7778 0.5664 50SOL HW2 150 1.379 1.462 0.019 -1.6309 -2.0963 -0.5759 51SOL OW 151 1.120 1.026 1.687 0.6512 -0.5992 0.3998 51SOL HW1 152 1.145 0.940 1.643 1.1470 -1.1768 1.7543 51SOL HW2 153 1.181 1.044 1.764 -0.2323 0.3309 0.9172 52SOL OW 154 0.783 0.601 1.464 0.3642 -0.1297 -0.1883 52SOL HW1 155 0.806 0.505 1.449 -0.6400 -0.5078 0.5540 52SOL HW2 156 0.727 0.634 1.387 -0.4667 -0.5546 0.2290 53SOL OW 157 0.400 0.054 1.115 -0.0550 0.3746 0.2040 53SOL HW1 158 0.382 -0.035 1.157 -0.6339 0.2819 -0.2249 53SOL HW2 159 0.335 0.069 1.041 1.4851 0.1402 -1.2681 54SOL OW 160 1.634 1.451 0.208 -0.0498 -0.6960 0.7469 54SOL HW1 161 1.659 1.365 0.254 -3.0255 -2.0366 0.1034 54SOL HW2 162 1.539 1.446 0.177 -1.1860 3.7644 2.7321 55SOL OW 163 1.569 1.372 1.206 -0.3592 0.0128 0.3493 55SOL HW1 164 1.521 1.291 1.240 -0.0455 -0.3507 -0.0693 55SOL HW2 165 1.604 1.424 1.284 1.6657 -1.6031 0.6132 56SOL OW 166 1.858 0.810 0.210 -0.3048 0.3677 -0.3493 56SOL HW1 167 1.914 0.731 0.184 -0.5996 0.2645 -0.6839 56SOL HW2 168 1.769 0.804 0.164 -0.6799 0.4034 0.3638 57SOL OW 169 0.277 0.411 1.606 -0.1100 0.2511 0.1456 57SOL HW1 170 0.318 0.322 1.589 -1.7656 -0.9625 1.9412 57SOL HW2 171 0.271 0.463 1.521 3.1999 -0.2417 -0.5205 58SOL OW 172 0.643 1.512 0.816 -0.2731 -0.2568 -0.3346 58SOL HW1 173 0.573 1.564 0.865 -1.9553 -1.5659 -1.2439 58SOL HW2 174 0.696 1.458 0.881 -1.1396 -0.4236 0.2577 59SOL OW 175 0.706 0.564 1.743 0.6187 0.1490 -0.1678 59SOL HW1 176 0.737 0.578 1.649 -0.5100 -1.3531 -0.8119 59SOL HW2 177 0.764 0.496 1.788 -0.9881 -1.9520 -1.0664 60SOL OW 178 0.429 0.336 0.847 -0.3644 -0.2546 0.5645 60SOL HW1 179 0.421 0.336 0.748 2.4417 -1.9302 0.2503 60SOL HW2 180 0.427 0.242 0.881 -1.9734 0.3128 2.2235 61SOL OW 181 1.750 1.148 0.102 0.6807 0.4829 0.5453 61SOL HW1 182 1.698 1.076 0.056 1.1301 0.1983 0.4755 61SOL HW2 183 1.707 1.171 0.189 0.1779 0.5784 0.2702 62SOL OW 184 0.071 0.292 0.247 -0.2327 -0.4191 -0.3957 62SOL HW1 185 0.143 0.333 0.304 -0.0188 -1.5954 0.2205 62SOL HW2 186 0.112 0.249 0.166 -0.5321 1.2042 -1.4416 63SOL OW 187 1.663 1.524 1.652 0.2151 0.0813 0.3283 63SOL HW1 188 1.571 1.544 1.688 -0.5427 -1.2285 -0.7733 63SOL HW2 189 1.703 1.449 1.704 1.1223 1.2956 1.4560 64SOL OW 190 0.781 1.088 1.347 0.3949 -0.2962 0.3799 64SOL HW1 191 0.791 1.035 1.263 0.3072 -1.6305 1.1835 64SOL HW2 192 0.792 1.028 1.426 1.1638 1.0547 1.3476 65SOL OW 193 0.932 1.545 1.670 0.5340 -0.2432 0.0865 65SOL HW1 194 0.856 1.578 1.613 0.1812 1.9338 1.6762 65SOL HW2 195 1.016 1.546 1.617 0.0903 1.0137 -0.6494 66SOL OW 196 1.341 1.167 1.832 0.1552 0.3877 0.2452 66SOL HW1 197 1.296 1.106 1.897 -0.4605 -0.9004 -1.3213 66SOL HW2 198 1.346 1.259 1.870 -1.3247 -0.0505 1.5855 67SOL OW 199 0.140 1.011 1.203 0.0414 0.2951 0.2794 67SOL HW1 200 0.089 1.087 1.163 0.1601 0.4263 0.3756 67SOL HW2 201 0.118 0.926 1.153 0.2119 0.4607 -0.0843 68SOL OW 202 0.466 1.650 0.373 0.2333 0.5233 -0.3663 68SOL HW1 203 0.536 1.592 0.415 -0.4540 -0.2663 -0.2802 68SOL HW2 204 0.488 1.665 0.276 -0.0445 -0.6413 -0.6228 69SOL OW 205 0.233 0.056 0.559 -0.4828 -0.1009 -0.2917 69SOL HW1 206 0.292 -0.013 0.603 0.2265 2.1591 2.5855 69SOL HW2 207 0.290 0.116 0.502 -0.4990 0.3144 0.1326 70SOL OW 208 1.086 1.668 0.913 -0.3656 -0.0249 -0.3741 70SOL HW1 209 1.031 1.696 0.834 0.6765 0.1002 -1.0829 70SOL HW2 210 1.092 1.743 0.978 1.3105 1.0209 -1.6449 71SOL OW 211 0.623 1.668 1.121 -0.1051 0.7001 -0.3295 71SOL HW1 212 0.536 1.689 1.166 0.5307 1.8499 0.4187 71SOL HW2 213 0.629 1.719 1.035 -0.8062 -0.5683 -1.1559 72SOL OW 214 1.017 0.999 1.139 0.3423 0.1865 0.5921 72SOL HW1 215 0.979 0.910 1.116 0.7460 0.0880 0.2898 72SOL HW2 216 0.950 1.071 1.118 0.8010 0.1267 -1.2222 73SOL OW 217 0.019 1.050 0.779 -0.3999 -0.1080 0.4567 73SOL HW1 218 -0.038 1.132 0.775 -1.7734 -1.0427 0.0736 73SOL HW2 219 0.068 1.040 0.692 0.0131 0.4623 0.6188 74SOL OW 220 1.656 1.077 1.090 0.3200 0.2202 0.4423 74SOL HW1 221 1.611 1.100 1.004 1.8240 2.5327 0.1879 74SOL HW2 222 1.594 1.094 1.167 -0.1842 0.5722 -0.0404 75SOL OW 223 0.962 1.750 0.681 0.7646 0.5135 -0.2850 75SOL HW1 224 1.025 1.794 0.618 1.0157 0.5147 -0.0355 75SOL HW2 225 0.875 1.734 0.635 1.1194 0.0177 -0.7990 76SOL OW 226 1.520 1.687 0.311 -0.2280 -0.1067 -0.1796 76SOL HW1 227 1.555 1.609 0.260 1.0595 -0.0230 0.5302 76SOL HW2 228 1.521 1.768 0.252 -1.7750 -0.6399 -0.9861 77SOL OW 229 0.615 1.430 0.513 -0.4449 -0.2947 0.1726 77SOL HW1 230 0.673 1.401 0.437 0.9215 1.9697 0.2277 77SOL HW2 231 0.655 1.399 0.599 -0.2392 -0.1948 0.1143 78SOL OW 232 1.365 0.741 0.247 -0.2694 -0.5448 0.2367 78SOL HW1 233 1.420 0.741 0.330 0.0778 1.0386 0.0191 78SOL HW2 234 1.356 0.834 0.212 -0.4998 -1.1666 -1.4507 79SOL OW 235 0.350 0.337 1.303 -0.3404 0.0274 -0.3103 79SOL HW1 236 0.370 0.429 1.336 -1.8226 -0.2054 1.4237 79SOL HW2 237 0.281 0.341 1.231 -1.6998 0.2222 0.9561 80SOL OW 238 1.391 0.647 1.801 -0.3101 0.3071 -0.1586 80SOL HW1 239 1.292 0.642 1.817 -0.4507 0.1050 -1.0320 80SOL HW2 240 1.409 0.702 1.719 0.2414 -0.3466 -0.4869 81SOL OW 241 1.743 1.514 1.387 0.4844 -0.0851 0.0480 81SOL HW1 242 1.817 1.446 1.386 0.8915 0.3597 -0.7981 81SOL HW2 243 1.717 1.533 1.482 0.2238 -1.5589 0.2982 82SOL OW 244 0.575 1.223 1.118 0.5006 0.5060 0.2867 82SOL HW1 245 0.597 1.309 1.073 0.0122 0.5504 0.1173 82SOL HW2 246 0.479 1.224 1.146 0.2767 -0.2700 -0.3921 83SOL OW 247 1.189 1.860 0.228 -0.0183 0.3245 -0.1817 83SOL HW1 248 1.207 1.894 0.136 -1.5509 -0.3179 -0.7583 83SOL HW2 249 1.184 1.936 0.292 2.1377 0.6960 -0.4090 84SOL OW 250 1.143 1.850 1.326 0.0749 -0.8729 0.3613 84SOL HW1 251 1.112 1.928 1.272 -0.8542 -1.2608 0.3012 84SOL HW2 252 1.113 1.765 1.281 -2.7106 -1.1972 2.5239 85SOL OW 253 1.716 1.738 1.246 0.2318 -0.1563 -0.0740 85SOL HW1 254 1.809 1.738 1.208 0.4867 0.6691 0.5211 85SOL HW2 255 1.702 1.655 1.300 0.1442 -0.9434 -1.2542 86SOL OW 256 0.830 0.017 0.244 0.2625 -0.0682 0.1529 86SOL HW1 257 0.781 0.093 0.201 -0.2217 0.1719 1.0970 86SOL HW2 258 0.890 -0.025 0.178 0.0772 0.7524 -0.5591 87SOL OW 259 0.508 0.838 1.094 -0.0005 0.3162 -0.6848 87SOL HW1 260 0.539 0.854 1.000 1.0387 0.6052 -0.3118 87SOL HW2 261 0.494 0.926 1.140 0.9308 0.1994 -0.1351 88SOL OW 262 1.856 1.342 0.412 -0.6177 -0.3341 -0.1342 88SOL HW1 263 1.925 1.366 0.344 0.0450 0.3712 0.7619 88SOL HW2 264 1.792 1.276 0.372 -0.4158 0.2657 -1.5175 89SOL OW 265 0.830 1.173 0.161 0.3990 0.3180 0.1544 89SOL HW1 266 0.894 1.225 0.104 -0.2780 0.8444 -0.1380 89SOL HW2 267 0.770 1.119 0.102 -0.7815 1.4201 0.3121 90SOL OW 268 1.251 1.051 0.984 -0.1276 -0.0054 0.0923 90SOL HW1 269 1.275 1.143 0.952 2.3281 0.0118 1.7958 90SOL HW2 270 1.162 1.055 1.031 0.4633 1.7502 1.1524 91SOL OW 271 1.514 0.244 0.033 0.0786 0.4383 -0.0465 91SOL HW1 272 1.557 0.260 0.121 2.5521 -1.2160 -0.8588 91SOL HW2 273 1.545 0.313 -0.033 1.0498 -0.3999 -0.4829 92SOL OW 274 1.624 1.202 0.342 -0.6098 0.1401 -0.8450 92SOL HW1 275 1.663 1.130 0.399 -0.0978 1.1438 0.1039 92SOL HW2 276 1.525 1.206 0.357 -0.4211 0.7056 0.3620 93SOL OW 277 1.676 0.767 1.399 0.0017 -0.1599 -0.1507 93SOL HW1 278 1.773 0.770 1.422 0.2850 2.7201 -1.2998 93SOL HW2 279 1.664 0.731 1.307 -0.3322 -3.0274 0.9308 94SOL OW 280 0.617 0.789 0.837 -0.4855 -0.0069 0.3155 94SOL HW1 281 0.625 0.886 0.813 0.6995 -0.0534 0.4552 94SOL HW2 282 0.530 0.753 0.803 0.1710 0.4679 -1.9825 95SOL OW 283 0.380 0.507 0.576 0.5100 -0.1612 0.5108 95SOL HW1 284 0.429 0.424 0.549 0.9445 -0.3722 1.8741 95SOL HW2 285 0.316 0.533 0.503 -1.5018 -3.1459 1.0321 96SOL OW 286 0.490 1.284 0.096 0.1505 0.0857 0.6892 96SOL HW1 287 0.456 1.347 0.026 -0.1917 -0.7293 0.1092 96SOL HW2 288 0.456 1.312 0.186 -1.1644 -0.0709 0.2631 97SOL OW 289 1.299 0.361 1.193 -0.2351 0.2696 -0.0197 97SOL HW1 290 1.303 0.430 1.122 -1.0781 0.3422 -0.0018 97SOL HW2 291 1.362 0.386 1.267 -0.4508 0.9556 -0.0625 98SOL OW 292 0.603 1.745 0.123 -0.4153 -0.1341 -0.1471 98SOL HW1 293 0.564 1.766 0.034 0.5042 0.2959 -0.4600 98SOL HW2 294 0.646 1.827 0.161 0.2343 -0.6031 0.1537 99SOL OW 295 0.762 1.375 1.337 0.3567 -0.5463 0.2744 99SOL HW1 296 0.667 1.406 1.333 0.6375 0.8295 2.4887 99SOL HW2 297 0.765 1.275 1.343 -0.8946 -0.6351 -0.3588 100SOL OW 298 1.853 0.614 0.553 0.3006 0.1302 -0.1256 100SOL HW1 299 1.812 0.694 0.597 1.2632 1.1842 -1.0457 100SOL HW2 300 1.909 0.564 0.619 0.0445 0.4775 0.3575 101SOL OW 301 1.620 1.436 0.928 -0.0548 -0.0149 -0.0421 101SOL HW1 302 1.539 1.485 0.895 0.6191 0.7108 -0.6594 101SOL HW2 303 1.602 1.403 1.021 -0.6043 1.2696 0.3376 102SOL OW 304 0.776 1.095 0.478 0.5361 0.1461 0.6888 102SOL HW1 305 0.803 1.016 0.423 1.5717 1.5102 -0.8669 102SOL HW2 306 0.750 1.170 0.417 -3.9533 -0.0353 2.0872 103SOL OW 307 1.667 0.244 1.163 0.7168 -0.1435 -0.5594 103SOL HW1 308 1.626 0.293 1.240 0.6425 -0.4690 -0.3904 103SOL HW2 309 1.673 0.305 1.084 1.0210 0.2717 -0.2242 104SOL OW 310 0.038 1.507 0.031 0.2891 -0.0677 0.2504 104SOL HW1 311 0.090 1.504 0.116 -0.1939 0.1801 0.5573 104SOL HW2 312 -0.056 1.475 0.048 0.4042 -0.7681 -0.3498 105SOL OW 313 1.186 0.831 1.523 -0.1470 -0.3245 -0.1257 105SOL HW1 314 1.112 0.763 1.532 -0.3768 -0.2516 -1.3007 105SOL HW2 315 1.274 0.787 1.541 -0.3808 -0.6623 0.2237 106SOL OW 316 0.152 1.021 0.041 0.1502 0.3034 0.2084 106SOL HW1 317 0.075 1.079 0.063 1.7187 2.3478 0.5717 106SOL HW2 318 0.133 0.927 0.072 -1.5804 1.0414 1.5358 107SOL OW 319 1.156 0.131 0.832 -0.1946 -0.0289 0.0670 107SOL HW1 320 1.243 0.170 0.861 0.0018 1.9738 -2.7659 107SOL HW2 321 1.168 0.083 0.745 -1.7727 -0.3856 0.0129 108SOL OW 322 0.375 0.714 0.767 -0.2527 -0.4530 0.7208 108SOL HW1 323 0.351 0.803 0.727 -2.2847 -1.3634 -0.1981 108SOL HW2 324 0.411 0.654 0.696 -1.5201 -1.2589 0.7369 109SOL OW 325 1.189 1.609 1.523 0.5122 -0.2004 -0.1076 109SOL HW1 326 1.198 1.522 1.475 3.5170 0.1920 -0.4454 109SOL HW2 327 1.172 1.682 1.457 -0.0301 -0.2712 -0.0466 110SOL OW 328 1.501 1.102 0.864 0.0518 -0.1995 -0.0037 110SOL HW1 329 1.495 1.109 0.764 -1.0169 0.5884 0.0990 110SOL HW2 330 1.422 1.050 0.898 0.1528 -0.0481 0.4714 111SOL OW 331 0.873 0.765 1.106 0.1006 0.1432 -0.0565 111SOL HW1 332 0.790 0.710 1.115 0.2821 -0.6341 -2.4078 111SOL HW2 333 0.944 0.729 1.167 -1.1266 0.6161 1.7315 112SOL OW 334 0.730 0.120 0.622 -0.1377 0.1415 -0.2620 112SOL HW1 335 0.644 0.171 0.622 -0.3874 -0.1642 2.1191 112SOL HW2 336 0.711 0.022 0.626 0.3084 0.0669 0.1716 113SOL OW 337 1.851 0.366 1.490 -0.7458 0.4755 -0.5860 113SOL HW1 338 1.888 0.344 1.581 0.0316 0.5315 -0.8832 113SOL HW2 339 1.843 0.283 1.436 0.6057 0.6663 -1.1227 114SOL OW 340 1.273 0.339 0.632 0.2132 -0.1997 -0.0950 114SOL HW1 341 1.236 0.320 0.541 1.8732 -0.6219 -0.7238 114SOL HW2 342 1.201 0.374 0.691 -1.2927 -1.5329 -1.0744 115SOL OW 343 0.772 1.793 0.920 0.2548 -0.0965 -0.9373 115SOL HW1 344 0.860 1.798 0.967 0.0367 0.3062 -0.5647 115SOL HW2 345 0.787 1.793 0.821 0.6660 0.0855 -0.8768 116SOL OW 346 1.550 0.457 1.708 0.2666 -0.1815 -0.2010 116SOL HW1 347 1.491 0.522 1.757 0.6463 0.1029 -0.1146 116SOL HW2 348 1.537 0.468 1.610 -2.2615 -2.3613 -0.2096 117SOL OW 349 1.054 0.257 1.218 0.0447 -0.4679 -0.6334 117SOL HW1 350 1.003 0.301 1.291 -0.0558 -0.0653 -0.9468 117SOL HW2 351 1.150 0.284 1.224 -0.1349 0.3382 -1.2304 118SOL OW 352 1.090 0.809 0.306 -0.2248 0.3012 0.1919 118SOL HW1 353 1.165 0.749 0.335 1.6959 2.2056 -0.5512 118SOL HW2 354 1.100 0.829 0.208 -0.8052 1.7700 0.4102 119SOL OW 355 0.137 0.459 0.723 0.1150 -0.0589 0.4388 119SOL HW1 356 0.129 0.361 0.741 0.5897 -0.3877 -0.9775 119SOL HW2 357 0.229 0.491 0.746 0.8178 -0.5415 -1.5057 120SOL OW 358 0.257 1.678 1.508 -0.2621 0.6191 0.5173 120SOL HW1 359 0.193 1.753 1.493 -0.4955 0.0639 -1.6778 120SOL HW2 360 0.216 1.610 1.569 -1.9029 0.1884 -0.9879 121SOL OW 361 1.613 0.044 1.434 -0.4279 0.4805 0.2358 121SOL HW1 362 1.647 -0.026 1.372 0.0848 0.1401 0.8875 121SOL HW2 363 1.689 0.080 1.488 -1.0377 -0.0375 1.4745 122SOL OW 364 0.947 0.847 0.842 -0.4383 -0.7069 0.1312 122SOL HW1 365 0.928 0.751 0.861 -0.9691 -0.6117 0.1048 122SOL HW2 366 0.919 0.902 0.921 0.3534 -0.6215 0.3621 123SOL OW 367 0.644 0.405 1.022 0.0237 0.1860 1.0333 123SOL HW1 368 0.581 0.392 0.945 1.4533 0.0209 -0.1581 123SOL HW2 369 0.664 0.317 1.064 0.6378 0.0279 0.4256 124SOL OW 370 0.218 1.294 0.859 -0.3383 -0.0405 -0.3371 124SOL HW1 371 0.203 1.200 0.890 -1.0553 0.0911 -0.2780 124SOL HW2 372 0.136 1.328 0.813 -0.3125 0.7744 0.1959 125SOL OW 373 0.717 1.375 0.269 0.2064 0.3575 -0.5347 125SOL HW1 374 0.654 1.376 0.191 0.6417 -0.0189 -0.8947 125SOL HW2 375 0.787 1.306 0.255 0.8980 0.9899 -0.2843 126SOL OW 376 1.348 0.142 1.024 -0.1936 -0.0235 0.3784 126SOL HW1 377 1.379 0.057 1.066 -1.1664 -0.8066 -0.4341 126SOL HW2 378 1.358 0.217 1.089 1.1810 -0.6547 0.9279 127SOL OW 379 1.144 0.042 1.707 0.4164 0.2097 0.0552 127SOL HW1 380 1.235 0.050 1.665 -0.0863 0.9142 -0.9580 127SOL HW2 381 1.107 -0.048 1.689 0.7315 0.0736 0.0817 128SOL OW 382 0.404 1.511 1.822 -0.3450 -0.2025 -0.1926 128SOL HW1 383 0.347 1.563 1.758 0.2054 -1.3350 -1.6742 128SOL HW2 384 0.498 1.544 1.818 -0.5962 0.8117 1.3052 129SOL OW 385 0.712 0.238 0.127 0.3288 -0.0390 0.0074 129SOL HW1 386 0.762 0.291 0.058 -1.0438 0.1990 -0.8539 129SOL HW2 387 0.663 0.301 0.188 -1.3218 -0.2595 -1.0312 130SOL OW 388 0.330 1.687 1.248 -0.0707 -0.1493 -0.2872 130SOL HW1 389 0.249 1.702 1.191 -0.5294 -0.8884 0.1597 130SOL HW2 390 0.303 1.680 1.344 0.9588 4.0422 0.5329 131SOL OW 391 0.481 1.088 1.381 -0.0999 -0.2145 0.2037 131SOL HW1 392 0.478 1.153 1.456 -0.5546 -0.4828 0.4209 131SOL HW2 393 0.576 1.058 1.366 -0.0392 -0.3258 0.8106 132SOL OW 394 0.369 0.997 0.698 -0.3506 -0.5121 0.3112 132SOL HW1 395 0.422 0.982 0.614 -0.8788 0.7810 -0.2710 132SOL HW2 396 0.426 1.043 0.765 -0.1775 -0.8174 0.3786 133SOL OW 397 0.087 1.736 0.386 0.1031 -0.0553 0.2659 133SOL HW1 398 0.135 1.782 0.460 -0.0169 0.0671 0.2669 133SOL HW2 399 0.014 1.680 0.423 1.7504 -2.1797 0.4949 134SOL OW 400 0.700 1.079 1.791 0.4977 0.0218 0.5407 134SOL HW1 401 0.620 1.021 1.805 0.3421 0.0171 -0.3132 134SOL HW2 402 0.672 1.167 1.753 0.9582 -0.2689 -0.5027 135SOL OW 403 1.771 0.102 0.355 0.0838 -0.4314 -0.1270 135SOL HW1 404 1.831 0.174 0.320 -0.8553 0.9414 0.9302 135SOL HW2 405 1.805 0.013 0.327 0.5782 0.4701 -2.5951 136SOL OW 406 0.263 1.121 0.434 -0.0595 0.1539 -0.0549 136SOL HW1 407 0.317 1.093 0.513 -0.3004 2.7202 1.1239 136SOL HW2 408 0.166 1.118 0.457 -0.0881 2.0358 0.2084 137SOL OW 409 0.475 0.890 1.638 0.5275 -0.0033 0.0525 137SOL HW1 410 0.417 0.936 1.570 0.4876 0.4090 0.3562 137SOL HW2 411 0.433 0.804 1.666 0.2378 0.1202 0.0013 138SOL OW 412 1.332 0.772 0.828 -0.6723 -0.5649 0.7885 138SOL HW1 413 1.314 0.869 0.843 -1.6137 -0.8133 1.3837 138SOL HW2 414 1.287 0.742 0.744 -0.4234 -0.5047 0.6314 139SOL OW 415 0.099 0.597 0.030 0.4435 0.7886 -0.0894 139SOL HW1 416 0.041 0.519 0.009 1.0802 0.5323 -0.9621 139SOL HW2 417 0.185 0.589 -0.020 0.9245 1.5440 0.5923 140SOL OW 418 0.015 1.245 1.137 0.7076 0.0236 -0.4895 140SOL HW1 419 0.005 1.338 1.102 1.1506 -0.6530 -2.6065 140SOL HW2 420 -0.071 1.196 1.124 0.0842 0.4245 1.7335 141SOL OW 421 0.487 1.294 0.785 -0.7489 -0.1395 0.3864 141SOL HW1 422 0.519 1.388 0.773 -0.4647 -0.4023 -1.1182 141SOL HW2 423 0.392 1.296 0.818 -1.1606 0.6917 -0.7758 142SOL OW 424 1.335 1.308 0.382 0.3437 0.5412 -0.2606 142SOL HW1 425 1.256 1.293 0.441 0.2761 0.3610 -0.3976 142SOL HW2 426 1.313 1.376 0.313 0.6938 1.3975 0.4445 143SOL OW 427 0.067 0.197 0.717 0.1634 -0.3138 0.2866 143SOL HW1 428 -0.027 0.169 0.696 0.3309 -0.0487 -0.8712 143SOL HW2 429 0.130 0.150 0.655 0.6097 1.1007 -0.3642 144SOL OW 430 1.493 0.709 0.509 0.1822 0.1620 1.0757 144SOL HW1 431 1.497 0.807 0.526 -0.3737 0.3049 0.4016 144SOL HW2 432 1.423 0.667 0.567 -0.7140 0.4261 0.2112 145SOL OW 433 0.699 1.709 0.631 -0.3181 0.1621 -0.0462 145SOL HW1 434 0.633 1.652 0.680 -1.0267 1.5088 0.6045 145SOL HW2 435 0.700 1.684 0.534 -1.1050 -0.4869 0.1072 146SOL OW 436 0.284 0.820 0.317 0.5468 -0.1443 -0.3098 146SOL HW1 437 0.317 0.876 0.241 0.6902 1.5157 0.9241 146SOL HW2 438 0.196 0.855 0.349 1.6371 0.8048 1.8785 147SOL OW 439 0.817 1.684 1.324 -0.2452 -0.2795 -0.1806 147SOL HW1 440 0.739 1.682 1.262 -1.0103 -2.5140 0.7316 147SOL HW2 441 0.893 1.632 1.285 0.8590 1.8727 -1.0572 148SOL OW 442 1.053 0.412 0.807 -0.0145 -0.7175 -0.4958 148SOL HW1 443 0.959 0.442 0.827 -0.2485 -0.8038 -1.4165 148SOL HW2 444 1.061 0.314 0.826 -0.6061 -1.0872 -2.0005 149SOL OW 445 0.801 0.582 0.835 0.1456 -0.1973 0.0660 149SOL HW1 446 0.762 0.505 0.887 -0.4085 -1.3817 -1.9810 149SOL HW2 447 0.741 0.661 0.844 -0.8177 -0.8873 -0.0504 150SOL OW 448 0.284 1.263 1.228 -0.1778 -0.4975 0.3618 150SOL HW1 449 0.321 1.188 1.282 -0.6214 -0.5459 0.6046 150SOL HW2 450 0.200 1.233 1.183 -0.1776 -0.2495 0.1946 151SOL OW 451 0.994 1.212 1.533 -0.0860 0.2831 0.1279 151SOL HW1 452 0.908 1.178 1.496 1.2105 -2.1126 -0.9337 151SOL HW2 453 1.033 1.143 1.594 1.5037 0.9231 -0.1224 152SOL OW 454 1.616 0.671 0.851 0.0260 -0.0147 0.2899 152SOL HW1 455 1.594 0.576 0.828 -0.6802 0.3317 -0.5353 152SOL HW2 456 1.533 0.727 0.844 0.4775 0.7032 0.5529 153SOL OW 457 0.184 1.059 1.636 -0.3910 0.2468 -0.3446 153SOL HW1 458 0.152 0.979 1.584 -2.2152 -0.0327 1.0824 153SOL HW2 459 0.173 1.040 1.734 3.2242 0.6208 0.2507 154SOL OW 460 0.646 0.130 1.067 -0.2038 0.0974 0.0929 154SOL HW1 461 0.547 0.115 1.071 -0.2076 -0.2046 -0.7491 154SOL HW2 462 0.688 0.054 1.017 0.2751 0.9094 -0.7836 155SOL OW 463 1.205 1.024 1.330 -0.0924 0.2899 -0.4690 155SOL HW1 464 1.142 1.011 1.253 1.2229 -2.1997 -1.2371 155SOL HW2 465 1.182 0.959 1.403 0.4182 0.6862 0.0594 156SOL OW 466 0.211 0.571 0.372 -0.4331 0.0729 0.2795 156SOL HW1 467 0.117 0.573 0.406 -0.2065 1.6030 0.8921 156SOL HW2 468 0.242 0.664 0.353 0.1549 -0.5367 -2.2391 157SOL OW 469 0.995 1.024 0.635 -0.1508 0.5558 0.2492 157SOL HW1 470 1.004 0.942 0.691 -1.0784 -0.4320 -0.9696 157SOL HW2 471 0.900 1.035 0.607 0.2887 0.8936 -1.2454 158SOL OW 472 1.636 0.721 0.093 -0.5044 -0.7070 -0.0211 158SOL HW1 473 1.542 0.701 0.067 -0.2625 -1.1455 -0.6005 158SOL HW2 474 1.678 0.638 0.131 -0.0329 -0.8221 -0.7672 159SOL OW 475 0.929 1.436 0.688 0.1298 -0.1429 -0.4076 159SOL HW1 476 0.995 1.415 0.761 -0.3315 -2.1529 -0.5244 159SOL HW2 477 0.884 1.523 0.708 1.0512 0.0550 0.9350 160SOL OW 478 1.640 0.069 0.864 -0.3020 -0.3829 0.2520 160SOL HW1 479 1.619 0.101 0.772 -2.4577 -1.9423 0.1549 160SOL HW2 480 1.619 0.142 0.929 0.1575 0.3302 -0.3764 161SOL OW 481 0.667 0.626 1.179 0.4632 -0.0363 0.0051 161SOL HW1 482 0.627 0.712 1.147 -2.8617 -1.3062 0.3954 161SOL HW2 483 0.645 0.553 1.115 0.9538 -1.0990 1.0085 162SOL OW 484 0.842 0.813 0.393 0.5458 0.0120 0.2285 162SOL HW1 485 0.790 0.781 0.314 0.3085 1.0674 -0.0599 162SOL HW2 486 0.939 0.819 0.369 0.4770 0.3136 0.0222 163SOL OW 487 1.354 0.103 1.526 0.1440 0.0559 0.1036 163SOL HW1 488 1.283 0.079 1.459 -1.1738 1.2756 1.0155 163SOL HW2 489 1.444 0.083 1.487 -0.6975 -2.7783 -0.5790 164SOL OW 490 0.305 0.858 1.365 -0.2058 -0.3228 -0.1653 164SOL HW1 491 0.224 0.899 1.322 0.2512 0.4658 -0.2868 164SOL HW2 492 0.373 0.929 1.383 0.2873 -0.9115 0.3395 165SOL OW 493 1.706 0.414 0.943 0.6314 0.1261 -0.0948 165SOL HW1 494 1.750 0.497 0.911 -2.1898 1.8899 0.2433 165SOL HW2 495 1.636 0.386 0.877 -1.7207 0.8426 1.9584 166SOL OW 496 0.950 1.725 0.071 0.1113 0.0034 0.2951 166SOL HW1 497 1.000 1.661 0.129 1.9494 0.3989 -0.7735 166SOL HW2 498 0.913 1.677 -0.008 0.9280 0.1296 -0.1704 167SOL OW 499 1.242 0.569 0.983 -0.5517 -1.0610 -0.1123 167SOL HW1 500 1.274 0.646 0.928 0.3267 -2.6610 -1.9593 167SOL HW2 501 1.171 0.520 0.933 -0.1873 -2.1909 0.4391 168SOL OW 502 1.066 1.603 1.196 -0.2522 0.3144 -0.4764 168SOL HW1 503 1.076 1.593 1.097 1.1008 0.3250 -0.3512 168SOL HW2 504 1.095 1.518 1.241 0.8201 0.9173 -0.0023 169SOL OW 505 1.374 0.793 1.176 -0.3080 0.4649 -0.6634 169SOL HW1 506 1.291 0.763 1.129 -1.0230 -0.4763 1.1170 169SOL HW2 507 1.351 0.863 1.243 0.6267 1.4391 -1.3282 170SOL OW 508 0.536 0.317 0.481 -0.2361 -0.0243 -0.3841 170SOL HW1 509 0.564 0.385 0.414 0.2753 0.9050 0.7230 170SOL HW2 510 0.538 0.226 0.440 -0.1659 0.5408 -1.6737 171SOL OW 511 0.558 1.776 1.714 0.1683 0.1544 -0.2946 171SOL HW1 512 0.613 1.760 1.632 -1.6030 -0.7448 -1.3711 171SOL HW2 513 0.506 1.861 1.703 0.7476 0.6149 0.4052 172SOL OW 514 0.404 1.005 0.160 0.0968 0.3123 -0.0922 172SOL HW1 515 0.350 0.994 0.077 -0.7505 -1.2974 0.6355 172SOL HW2 516 0.438 1.099 0.165 1.5105 0.0723 -3.0326 173SOL OW 517 0.923 0.925 1.825 0.1649 0.4675 0.1384 173SOL HW1 518 0.989 0.972 1.767 -1.9975 1.6676 -1.4924 173SOL HW2 519 0.842 0.982 1.837 -1.7454 -1.9895 -0.2290 174SOL OW 520 1.190 1.361 1.417 0.0618 -0.0580 -0.0250 174SOL HW1 521 1.115 1.313 1.462 -0.2949 -0.4851 -1.0477 174SOL HW2 522 1.252 1.295 1.375 0.4780 0.3225 -0.0213 175SOL OW 523 1.661 0.935 1.763 -0.2119 -0.1198 -0.1450 175SOL HW1 524 1.635 0.863 1.827 0.5141 0.2648 0.5964 175SOL HW2 525 1.747 0.911 1.718 -1.1913 -0.8376 -1.7192 176SOL OW 526 1.085 1.151 0.415 -0.3547 -0.3826 -0.1304 176SOL HW1 527 1.068 1.249 0.424 -4.1982 -0.7248 -1.9859 176SOL HW2 528 1.048 1.103 0.495 1.2807 -0.4384 0.6449 177SOL OW 529 0.391 0.445 0.177 -0.0758 0.3191 -0.0261 177SOL HW1 530 0.322 0.494 0.230 0.2800 0.9459 -0.1274 177SOL HW2 531 0.482 0.468 0.211 0.0618 -1.3427 0.8137 178SOL OW 532 1.369 1.194 0.644 0.1560 -0.2732 -0.4260 178SOL HW1 533 1.307 1.239 0.708 -1.7153 -0.6385 -1.8804 178SOL HW2 534 1.430 1.263 0.604 -0.2843 0.3636 -0.0330 179SOL OW 535 0.651 1.081 0.787 0.1609 0.1980 -0.2335 179SOL HW1 536 0.601 1.167 0.796 0.5275 0.5095 -1.1228 179SOL HW2 537 0.700 1.079 0.700 0.7639 -0.5946 0.1066 180SOL OW 538 0.077 0.688 1.167 -0.2385 0.0856 0.4215 180SOL HW1 539 0.167 0.669 1.128 -0.3671 0.6386 -0.1586 180SOL HW2 540 0.023 0.742 1.102 -0.6788 0.4945 1.1124 181SOL OW 541 1.197 0.700 0.601 0.4509 -0.0128 -0.1695 181SOL HW1 542 1.175 0.784 0.552 1.4536 0.5246 0.2695 181SOL HW2 543 1.123 0.635 0.590 0.5984 0.1090 -2.3266 182SOL OW 544 0.314 0.619 1.021 -0.2805 -0.5381 -0.4232 182SOL HW1 545 0.371 0.671 1.085 -0.9182 0.5714 -0.7330 182SOL HW2 546 0.352 0.626 0.929 -0.5311 -0.3640 -0.5151 183SOL OW 547 0.384 1.270 1.575 -0.3826 -0.2372 -0.2259 183SOL HW1 548 0.331 1.190 1.602 -0.3319 0.2703 1.5136 183SOL HW2 549 0.327 1.352 1.584 0.9264 0.4974 3.0157 184SOL OW 550 0.198 0.084 1.474 0.7006 0.2143 -0.1162 184SOL HW1 551 0.284 0.136 1.473 0.9495 -0.1968 -0.9315 184SOL HW2 552 0.157 0.086 1.383 0.4449 -0.5852 -0.0243 185SOL OW 553 1.319 0.457 0.287 0.2591 0.4996 -0.0262 185SOL HW1 554 1.332 0.553 0.263 -0.5635 1.1036 1.7412 185SOL HW2 555 1.407 0.410 0.286 1.3756 2.2589 2.9028 186SOL OW 556 1.739 1.598 0.456 -0.2600 -0.2505 -0.2167 186SOL HW1 557 1.671 1.642 0.397 0.7956 -0.1264 -1.3673 186SOL HW2 558 1.755 1.504 0.425 0.1618 -0.2548 0.0053 187SOL OW 559 0.877 0.376 1.813 0.3379 -0.0191 -0.0986 187SOL HW1 560 0.945 0.398 1.883 0.0404 -0.6003 0.3773 187SOL HW2 561 0.906 0.296 1.762 0.7335 0.6197 -0.8969 188SOL OW 562 0.060 0.619 1.487 0.2181 0.9657 -0.3980 188SOL HW1 563 0.144 0.635 1.436 0.8686 -1.0014 -0.0220 188SOL HW2 564 0.039 0.521 1.488 -0.4630 1.0671 2.0345 189SOL OW 565 1.459 0.792 1.581 0.6073 -0.0111 0.0779 189SOL HW1 566 1.525 0.758 1.513 -0.6656 0.5681 -1.5284 189SOL HW2 567 1.455 0.892 1.576 2.4188 0.3206 2.9354 190SOL OW 568 0.177 1.497 0.272 -0.0825 0.0470 -0.0807 190SOL HW1 569 0.180 1.575 0.334 -2.3874 -1.4045 2.0900 190SOL HW2 570 0.240 1.426 0.304 0.9791 0.4458 -1.2338 191SOL OW 571 0.781 0.868 1.526 -0.0332 -0.1893 0.4475 191SOL HW1 572 0.789 0.775 1.492 0.2852 0.4443 -1.2854 191SOL HW2 573 0.753 0.866 1.622 2.2571 -2.1074 1.1622 192SOL OW 574 0.046 0.166 1.257 -0.2463 -0.8396 -0.0117 192SOL HW1 575 -0.050 0.180 1.230 -0.4815 -1.9419 0.2045 192SOL HW2 576 0.106 0.191 1.181 -0.6616 0.4026 0.0439 193SOL OW 577 1.579 0.423 1.338 0.1314 -0.2846 0.1850 193SOL HW1 578 1.568 0.507 1.284 -0.6226 -1.1408 -1.0343 193SOL HW2 579 1.671 0.421 1.377 0.6302 0.4659 -0.9067 194SOL OW 580 0.902 0.171 1.645 -0.6583 -0.3306 0.1657 194SOL HW1 581 0.988 0.119 1.651 -1.0834 -0.8596 2.4887 194SOL HW2 582 0.825 0.107 1.641 -1.0847 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-0.2785 201SOL OW 601 0.744 1.037 1.065 0.0396 -0.2635 -0.3053 201SOL HW1 602 0.731 1.026 0.966 -0.4695 -0.4349 -0.2199 201SOL HW2 603 0.683 1.110 1.098 1.8939 1.4830 -0.5157 202SOL OW 604 0.422 0.179 1.603 -0.2681 -0.3186 -0.2310 202SOL HW1 605 0.493 0.197 1.534 -1.6994 1.7672 -1.2730 202SOL HW2 606 0.455 0.210 1.692 0.7178 -0.8468 -0.3973 203SOL OW 607 0.189 0.152 0.975 0.0360 -0.3839 -0.1000 203SOL HW1 608 0.128 0.163 0.897 -0.9274 -1.2935 0.4995 203SOL HW2 609 0.220 0.242 1.007 -0.0618 0.0191 -1.1284 204SOL OW 610 1.820 0.109 1.629 0.5272 -0.3368 0.0445 204SOL HW1 611 1.812 0.029 1.688 0.3376 -0.1498 0.2763 204SOL HW2 612 1.909 0.108 1.582 1.2509 0.1935 1.3535 205SOL OW 613 0.961 1.301 0.917 -0.7483 0.4919 0.0758 205SOL HW1 614 0.910 1.363 0.976 -0.9450 0.4455 -0.0447 205SOL HW2 615 0.898 1.236 0.874 -0.4162 -0.6289 1.2042 206SOL OW 616 0.386 1.348 0.358 -0.3605 0.0529 0.2744 206SOL HW1 617 0.449 1.373 0.431 -0.4667 1.1753 0.0045 206SOL HW2 618 0.333 1.267 0.385 0.8018 -0.5762 0.7179 207SOL OW 619 1.324 1.541 0.980 -0.5178 0.3794 -0.3136 207SOL HW1 620 1.267 1.600 0.924 -0.7102 -0.0099 -0.5356 207SOL HW2 621 1.379 1.596 1.042 -1.1391 0.7570 -0.0921 208SOL OW 622 0.923 1.300 1.822 -0.3023 -0.0218 -0.2139 208SOL HW1 623 0.941 1.231 1.752 -0.4531 0.8185 -1.1002 208SOL HW2 624 0.903 1.387 1.778 -0.5749 0.4809 0.8830 209SOL OW 625 0.471 0.046 0.824 0.1063 0.9536 -0.1384 209SOL HW1 626 0.432 -0.024 0.884 -0.9878 0.7687 -1.0280 209SOL HW2 627 0.564 0.020 0.798 -1.1491 -1.5913 -2.5803 210SOL OW 628 0.106 1.679 1.099 0.0122 0.2194 0.0182 210SOL HW1 629 0.048 1.683 1.017 0.7724 -0.2271 -0.5554 210SOL HW2 630 0.151 1.589 1.103 -0.2938 0.1002 1.1245 211SOL OW 631 0.437 0.617 1.761 0.1963 -0.2910 -0.0392 211SOL HW1 632 0.535 0.600 1.755 0.1595 -0.0954 -1.5022 211SOL HW2 633 0.388 0.540 1.720 -0.2974 -0.5430 0.9772 212SOL OW 634 0.707 0.054 1.492 0.2832 -0.1850 0.0302 212SOL HW1 635 0.780 -0.005 1.456 1.1973 0.5579 0.6030 212SOL HW2 636 0.673 0.113 1.419 1.3671 0.5601 0.1032 213SOL OW 637 0.482 0.925 0.453 0.2638 0.2508 0.2957 213SOL HW1 638 0.409 0.930 0.385 0.9707 1.7585 -0.3971 213SOL HW2 639 0.565 0.887 0.411 0.7772 1.4145 0.1981 214SOL OW 640 1.553 0.462 0.700 -0.0483 0.7479 -0.6202 214SOL HW1 641 1.617 0.473 0.624 -0.4347 -1.1306 -1.2731 214SOL HW2 642 1.471 0.416 0.668 -0.3277 0.1285 0.8897 215SOL OW 643 1.092 0.559 1.501 0.5232 -0.2747 -0.4567 215SOL HW1 644 1.002 0.516 1.514 0.1000 0.9710 1.0455 215SOL HW2 645 1.160 0.512 1.557 0.0533 0.9339 1.2125 216SOL OW 646 0.503 0.099 0.324 -0.0863 -0.7713 0.5693 216SOL HW1 647 0.435 0.125 0.256 -0.0330 0.9882 1.1411 216SOL HW2 648 0.527 0.003 0.313 -0.9679 -0.8203 -1.1046 1.86206 1.86206 1.86206 regressiontests-2026.2/complex/pull_constraint/grompp.mdp000066400000000000000000000115361510733302300237500ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: mark (1302) ; On host: amd2 ; At date: Wed Dec 19 13:43:36 2012 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = -I../top ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0.0 dt = 0.002 nsteps = 20 ; For exact run continuation or redoing part of a run init_step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 10 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld_seed = 1993 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 0.001 emstep = 0.1 ; Max number of iterations in relax-shells niter = 1 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 200 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 20 nstvout = 1 nstfout = 1 ; Output frequency for energies to log file and energy file nstlog = 0 nstcalcenergy = 1 nstenergy = 1 ; Output frequency and precision for .xtc file nstxtcout = 0 xtc_precision = 200 ; This selects the subset of atoms for the .xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; Selection of energy groups energygrps = System ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) cutoff-scheme = Verlet ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist update frequency nstlist = 10 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = reaction-field coulomb-modifier = Potential-shift-Verlet rcoulomb = 0.8 ; Relative dielectric constant for the medium and the reaction field epsilon_r = 1 epsilon_rf = 0 ; Method for doing Van der Waals vdw_type = Cut-off vdw-modifier = Potential-shift-Verlet ; cut-off lengths rvdw = 0.8 ; Apply long range dispersion corrections for Energy and Pressure DispCorr = No ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Seperate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 32 fourier_ny = 32 fourier_nz = 32 ; EWALD/PME/PPPM parameters pme_order = 4 ewald_rtol = 1e-05 ewald_geometry = 3d epsilon_surface = 0 optimize_fft = no ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling tcoupl = v-rescale nsttcouple = 10 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc_grps = System ; Time constant (ps) and reference temperature (K) tau_t = 0.5 ref_t = 298.15 ; COM PULLING pull = yes ; Number of pull groups pull-ngroups = 3 ; Number of pull coordinates pull-ncoords = 2 pull-nstxout = 0 pull-nstfout = 0 pull-group1-name = r_1 pull-group2-name = r_2 pull-group3-name = r_3 pull-coord1-groups = 1 2 pull-coord1-type = constraint pull-coord1-geometry = distance pull-coord1-dim = Y Y Y pull-coord1-init = 0.5 pull-coord2-groups = 1 3 pull-coord2-type = flat-bottom pull-coord2-dim = Y Y Y pull-coord2-geometry = distance pull-coord2-init = 0.4 pull-coord2-k = 100 regressiontests-2026.2/complex/pull_constraint/index.ndx000066400000000000000000000233411510733302300235610ustar00rootroot00000000000000[ System ] 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 [ Water ] 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 [ SOL ] 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 [ r_1 ] 1 2 3 [ r_2 ] 4 5 6 [ r_3 ] 7 8 9 regressiontests-2026.2/complex/pull_constraint/reference_d.edr000066400000000000000000000162741510733302300247030ustar00rootroot00000000000000&LJ (SR)kJ/mol Coulomb (SR)kJ/mol COM Pull En.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPressurebarVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-System_ R?`bM@1ī@3D2ϡvhF36w@K+#ss@qY#X@*HM@} @&6s M@&6r@@ltO`@;A s x@;A0@}IU @c2P@s_@אi%>@s_@5#bSP܋N@אi%uSP܋~e@P+G 3e @qY#X?_ R?`bM?`bM@[@~ @|d&PAr)Os BvbAr)O(@nS@2܀s Bx@2@/$p@i@%'k@kkf@%'k@C? _ R?pbM?`bM@% ̎Ĝ0Ĩe@ +t0Hf1@rspPo?_ R?1&y?`bM@DĹD@o`aIEdr@CV N2PD\@rК%<iu5n@9C8G@  ߇!@s 9~]Ak@;w8x@5+ص0$@rk58Fu@7gkH@M%RHRiǚ@M%Y0@s}@j=puRi@j=pu#@R&IWxU38@4Jq@N@4J~d@ fS[D@OS[Dr4"aA@rk5?_ R?+ I ?`bM@ \9'ĭOL}@rBn@ M CG|X?)J@*h@rGº?j4_ R?tj~ ?`bM@ġ܌jg@yaGͩr@d[v O;CG@rrGe10{Y@^L 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Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Oliver Fleetwood Gaurav Garg Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2022-beta1-dev-20211123-c831d37c81 (double precision) Executable: /home/mabraham/git/review/build-cmake-gcc-double-reference/install/bin/gmx_d Data prefix: /home/mabraham/git/review/build-cmake-gcc-double-reference/install Working dir: /home/mabraham/git/regressiontests/complex/pull_constraint Process ID: 237252 Command line: gmx_d mdrun -notunepme GROMACS version: 2022-beta1-dev-20211123-c831d37c81 GIT SHA1 hash: c831d37c8148f0af60cbc03ed7e35b7f5a20a9ae Precision: double Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: hwloc-2.1.0 Tracing support: disabled C compiler: /usr/bin/gcc-7 GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/g++-7 GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-10750H CPU @ 2.60GHz Family: 6 Model: 165 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Full, with devices Sockets, cores, and logical processors: Socket 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] Numa nodes: Node 0 (16515796992 bytes mem): 0 6 1 7 2 8 3 9 4 10 5 11 Latency: 0 0 1.00 Caches: L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L2: 262144 bytes, linesize 64 bytes, assoc. 4, shared 2 ways L3: 12582912 bytes, linesize 64 bytes, assoc. 16, shared 12 ways PCI devices: 0000:01:00.0 Id: 10de:1f95 Class: 0x0302 Numa: 0 0000:00:02.0 Id: 8086:9bc4 Class: 0x0300 Numa: 0 0000:00:14.3 Id: 8086:06f0 Class: 0x0280 Numa: 0 0000:6d:00.0 Id: 1344:5405 Class: 0x0108 Numa: 0 Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 10 bd-fric = 0 ld-seed = 1993 emtol = 0.001 emstep = 0.1 niter = 1 fcstep = 0 nstcgsteep = 200 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 1 nstfout = 1 nstlog = 0 nstcalcenergy = 1 nstenergy = 1 nstxout-compressed = 0 compressed-x-precision = 200 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.871 coulombtype = Reaction-Field coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.8 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 0.8 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 32 fourier-ny = 32 fourier-nz = 32 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = true pull-cylinder-r = 1.5 pull-constr-tol = 1e-06 pull-print-COM = false pull-print-ref-value = false pull-print-components = false pull-nstxout = 0 pull-nstfout = 0 pull-pbc-ref-prev-step-com = false pull-xout-average = false pull-fout-average = false pull-ngroups = 4 pull-group 0: atom: not available weight: not available pbcatom = -1 pull-group 1: atom (3): atom[0,...,2] = {0,...,2} weight: not available pbcatom = 1 pull-group 2: atom (3): atom[0,...,2] = {3,...,5} weight: not available pbcatom = 4 pull-group 3: atom (3): atom[0,...,2] = {6,...,8} weight: not available pbcatom = 7 pull-ncoords = 2 pull-coord 0: type = constraint geometry = distance group[0] = 1 group[1] = 2 dim (3): dim[0]=1 dim[1]=1 dim[2]=1 origin (3): origin[0]= 0.00000e+00 origin[1]= 0.00000e+00 origin[2]= 0.00000e+00 vec (3): vec[0]= 0.00000e+00 vec[1]= 0.00000e+00 vec[2]= 0.00000e+00 start = false init = 0.5 rate = 0 k = 0 kB = 0 pull-coord 1: type = flat-bottom geometry = distance group[0] = 1 group[1] = 3 dim (3): dim[0]=1 dim[1]=1 dim[2]=1 origin (3): origin[0]= 0.00000e+00 origin[1]= 0.00000e+00 origin[2]= 0.00000e+00 vec (3): vec[0]= 0.00000e+00 vec[1]= 0.00000e+00 vec[2]= 0.00000e+00 start = false init = 0.4 rate = 0 k = 100 kB = 100 awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 1292 ref-t: 298.15 tau-t: 0.5 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 When checking whether update groups are usable: The combination of rlist and box size prohibits the use of update groups Initializing Domain Decomposition on 1 ranks Dynamic load balancing: auto Minimum cell size due to atom displacement: 0.192 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.165 nm, Exclusion, atoms 185 186 Minimum cell size due to bonded interactions: 0.000 nm The system does not use PME for electrostatics or LJ Optimizing the DD grid for 1 cells with a minimum initial size of 0.192 nm The maximum allowed number of cells is: X 9 Y 9 Z 9 Domain decomposition grid 1 x 1 x 1, separate PME ranks 0 The initial number of communication pulses is: The initial domain decomposition cell size is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.871 nm two-body bonded interactions (-rdd) 0.871 nm multi-body bonded interactions (-rdd) 0.871 nm atoms separated by up to 5 constraints (-rcon) 1.862 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: The minimum size for domain decomposition cells is 0.871 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.871 nm two-body bonded interactions (-rdd) 0.871 nm multi-body bonded interactions (-rdd) 0.871 nm atoms separated by up to 5 constraints (-rcon) 0.871 nm NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Reaction-Field: epsRF = 0, rc = 0.8, krf = 0.976562, crf = 1.875, epsfac = 138.935 The electrostatics potential has its minimum at r = 0.8 Potential shift: LJ r^-12: -1.455e+01 r^-6: -3.815e+00 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 10 steps, buffer 0.071 nm, rlist 0.871 nm inner list: updated every 4 steps, buffer 0.014 nm, rlist 0.814 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 10 steps, buffer 0.096 nm, rlist 0.896 nm inner list: updated every 4 steps, buffer 0.023 nm, rlist 0.823 nm Using Geometric Lennard-Jones combination rule Removing pbc first time Linking all bonded interactions to atoms Will apply potential COM pulling Will apply constraint COM pulling with 2 pull coordinates and 3 groups Pull group 1: 3 atoms, mass 18.015 Pull group 2: 3 atoms, mass 18.015 Pull group 3: 3 atoms, mass 18.015 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 648 Atoms Atom distribution over 1 domains: av 648 stddev 0 min 648 max 648 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 278.251 K Started mdrun on rank 0 Tue Nov 23 15:07:15 2021 Step Time 0 0.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) COM Pull En. Potential Kinetic En. 1.63591e+03 -1.05820e+04 5.30006e+00 -8.94081e+03 1.49087e+03 Total Energy Conserved En. Temperature Pressure (bar) -7.44994e+03 -7.44994e+03 2.77571e+02 5.49370e+02 Step Time 20 0.04000 Writing checkpoint, step 20 at Tue Nov 23 15:07:15 2021 Energies (kJ/mol) LJ (SR) Coulomb (SR) COM Pull En. Potential Kinetic En. 1.54870e+03 -1.05116e+04 4.74999e+00 -8.95820e+03 1.52307e+03 Total Energy Conserved En. Temperature Pressure (bar) -7.43513e+03 -7.45010e+03 2.83566e+02 -2.17777e+02 Energy conservation over simulation part #1 of length 0.04 ns, time 0 to 0.04 ns Conserved energy drift: -6.07e-03 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 21 frames Energies (kJ/mol) LJ (SR) Coulomb (SR) COM Pull En. Potential Kinetic En. 1.56116e+03 -1.05591e+04 5.02683e+00 -8.99288e+03 1.55705e+03 Total Energy Conserved En. Temperature Pressure (bar) -7.43583e+03 -7.45076e+03 2.89892e+02 -1.55444e+02 Total Virial (kJ/mol) 7.69976e+02 5.94374e+01 -1.29156e+02 5.94374e+01 2.18622e+02 1.56047e+02 -1.29156e+02 1.56047e+02 6.59108e+02 Pressure (bar) -1.29513e+03 3.94673e+01 7.50660e+02 3.94673e+01 1.57327e+03 -8.87536e+02 7.50660e+02 -8.87536e+02 -7.44472e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.421412 3.793 2.1 NxN RF Elec. + LJ [V&F] 1.912280 103.263 57.8 NxN RF Electrostatics [V&F] 1.905400 68.594 38.4 Reset In Box 0.001944 0.006 0.0 CG-CoM 0.002592 0.008 0.0 Virial 0.014553 0.262 0.1 Stop-CM 0.002592 0.026 0.0 Calc-Ekin 0.014256 0.385 0.2 Constraint-V 0.014256 0.128 0.1 Constraint-Vir 0.013608 0.327 0.2 Settle 0.004968 1.838 1.0 ----------------------------------------------------------------------------- Total 178.630 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for LINCS: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 3 0.005 0.013 2.0 Neighbor search 1 1 3 0.021 0.054 8.3 Force 1 1 21 0.194 0.504 78.2 NB X/F buffer ops. 1 1 39 0.000 0.001 0.2 COM pull force 1 1 21 0.000 0.001 0.1 Write traj. 1 1 21 0.017 0.045 6.9 Update 1 1 21 0.001 0.003 0.5 Constraints 1 1 23 0.003 0.008 1.2 Rest 0.006 0.016 2.6 ----------------------------------------------------------------------------- Total 0.249 0.644 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.248 0.249 99.9 (ns/day) (hour/ns) Performance: 14.599 1.644 Finished mdrun on rank 0 Tue Nov 23 15:07:15 2021 regressiontests-2026.2/complex/pull_constraint/reference_d.tpr000066400000000000000000001400701510733302300247260ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release?m3 B?m3 B?m3 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GROMACS: gmx mdrun, version 2022-beta1-dev-20211123-c831d37c81 Executable: /home/mabraham/git/review/build-cmake-gcc-reference/install/bin/gmx Data prefix: /home/mabraham/git/review/build-cmake-gcc-reference/install Working dir: /home/mabraham/git/regressiontests/complex/pull_constraint Process ID: 249225 Command line: gmx mdrun -notunepme GROMACS version: 2022-beta1-dev-20211123-c831d37c81 GIT SHA1 hash: c831d37c8148f0af60cbc03ed7e35b7f5a20a9ae Precision: mixed Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/gcc-7 GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/g++-7 GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-10750H CPU @ 2.60GHz Family: 6 Model: 165 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Sockets, cores, and logical processors: Socket 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 10 bd-fric = 0 ld-seed = 1993 emtol = 0.001 emstep = 0.1 niter = 1 fcstep = 0 nstcgsteep = 200 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 1 nstfout = 1 nstlog = 0 nstcalcenergy = 1 nstenergy = 1 nstxout-compressed = 0 compressed-x-precision = 200 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.871 coulombtype = Reaction-Field coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.8 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 0.8 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 32 fourier-ny = 32 fourier-nz = 32 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = true pull-cylinder-r = 1.5 pull-constr-tol = 1e-06 pull-print-COM = false pull-print-ref-value = false pull-print-components = false pull-nstxout = 0 pull-nstfout = 0 pull-pbc-ref-prev-step-com = false pull-xout-average = false pull-fout-average = false pull-ngroups = 4 pull-group 0: atom: not available weight: not available pbcatom = -1 pull-group 1: atom (3): atom[0,...,2] = {0,...,2} weight: not available pbcatom = 1 pull-group 2: atom (3): atom[0,...,2] = {3,...,5} weight: not available pbcatom = 4 pull-group 3: atom (3): atom[0,...,2] = {6,...,8} weight: not available pbcatom = 7 pull-ncoords = 2 pull-coord 0: type = constraint geometry = distance group[0] = 1 group[1] = 2 dim (3): dim[0]=1 dim[1]=1 dim[2]=1 origin (3): origin[0]= 0.00000e+00 origin[1]= 0.00000e+00 origin[2]= 0.00000e+00 vec (3): vec[0]= 0.00000e+00 vec[1]= 0.00000e+00 vec[2]= 0.00000e+00 start = false init = 0.5 rate = 0 k = 0 kB = 0 pull-coord 1: type = flat-bottom geometry = distance group[0] = 1 group[1] = 3 dim (3): dim[0]=1 dim[1]=1 dim[2]=1 origin (3): origin[0]= 0.00000e+00 origin[1]= 0.00000e+00 origin[2]= 0.00000e+00 vec (3): vec[0]= 0.00000e+00 vec[1]= 0.00000e+00 vec[2]= 0.00000e+00 start = false init = 0.4 rate = 0 k = 100 kB = 100 awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 1292 ref-t: 298.15 tau-t: 0.5 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 When checking whether update groups are usable: The combination of rlist and box size prohibits the use of update groups Initializing Domain Decomposition on 1 ranks Dynamic load balancing: auto Minimum cell size due to atom displacement: 0.192 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.165 nm, Exclusion, atoms 185 186 Minimum cell size due to bonded interactions: 0.000 nm The system does not use PME for electrostatics or LJ Optimizing the DD grid for 1 cells with a minimum initial size of 0.192 nm The maximum allowed number of cells is: X 9 Y 9 Z 9 Domain decomposition grid 1 x 1 x 1, separate PME ranks 0 The initial number of communication pulses is: The initial domain decomposition cell size is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.871 nm two-body bonded interactions (-rdd) 0.871 nm multi-body bonded interactions (-rdd) 0.871 nm atoms separated by up to 5 constraints (-rcon) 1.862 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: The minimum size for domain decomposition cells is 0.871 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 0.871 nm two-body bonded interactions (-rdd) 0.871 nm multi-body bonded interactions (-rdd) 0.871 nm atoms separated by up to 5 constraints (-rcon) 0.871 nm NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Reaction-Field: epsRF = 0, rc = 0.8, krf = 0.976562, crf = 1.875, epsfac = 138.935 The electrostatics potential has its minimum at r = 0.8 Potential shift: LJ r^-12: -1.455e+01 r^-6: -3.815e+00 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 10 steps, buffer 0.071 nm, rlist 0.871 nm inner list: updated every 4 steps, buffer 0.014 nm, rlist 0.814 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 10 steps, buffer 0.096 nm, rlist 0.896 nm inner list: updated every 4 steps, buffer 0.023 nm, rlist 0.823 nm Using Geometric Lennard-Jones combination rule Removing pbc first time Linking all bonded interactions to atoms Will apply potential COM pulling Will apply constraint COM pulling with 2 pull coordinates and 3 groups Pull group 1: 3 atoms, mass 18.015 Pull group 2: 3 atoms, mass 18.015 Pull group 3: 3 atoms, mass 18.015 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 648 Atoms Atom distribution over 1 domains: av 648 stddev 0 min 648 max 648 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 278.251 K Started mdrun on rank 0 Tue Nov 23 15:50:25 2021 Step Time 0 0.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) COM Pull En. Potential Kinetic En. 1.63591e+03 -1.05821e+04 5.30007e+00 -8.94085e+03 1.49087e+03 Total Energy Conserved En. Temperature Pressure (bar) -7.44998e+03 -7.44998e+03 2.77571e+02 5.49511e+02 Step Time 20 0.04000 Writing checkpoint, step 20 at Tue Nov 23 15:50:25 2021 Energies (kJ/mol) LJ (SR) Coulomb (SR) COM Pull En. Potential Kinetic En. 1.54870e+03 -1.05117e+04 4.75000e+00 -8.95823e+03 1.52307e+03 Total Energy Conserved En. Temperature Pressure (bar) -7.43515e+03 -7.45012e+03 2.83566e+02 -2.17769e+02 Energy conservation over simulation part #1 of length 0.04 ns, time 0 to 0.04 ns Conserved energy drift: -5.52e-03 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 21 frames Energies (kJ/mol) LJ (SR) Coulomb (SR) COM Pull En. Potential Kinetic En. 1.56116e+03 -1.05591e+04 5.02683e+00 -8.99291e+03 1.55705e+03 Total Energy Conserved En. Temperature Pressure (bar) -7.43586e+03 -7.45080e+03 2.89892e+02 -1.55485e+02 Total Virial (kJ/mol) 7.69984e+02 5.94347e+01 -1.29149e+02 5.94519e+01 2.18622e+02 1.56057e+02 -1.29148e+02 1.56049e+02 6.59124e+02 Pressure (bar) -1.29517e+03 3.94824e+01 7.50629e+02 3.93936e+01 1.57327e+03 -8.87591e+02 7.50623e+02 -8.87549e+02 -7.44552e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.421412 3.793 2.1 NxN RF Elec. + LJ [V&F] 1.912280 103.263 57.8 NxN RF Electrostatics [V&F] 1.905400 68.594 38.4 Reset In Box 0.001944 0.006 0.0 CG-CoM 0.002592 0.008 0.0 Virial 0.014553 0.262 0.1 Stop-CM 0.002592 0.026 0.0 Calc-Ekin 0.014256 0.385 0.2 Constraint-V 0.014256 0.128 0.1 Constraint-Vir 0.013608 0.327 0.2 Settle 0.004968 1.838 1.0 ----------------------------------------------------------------------------- Total 178.630 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for LINCS: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 3 0.005 0.013 2.0 Neighbor search 1 1 3 0.020 0.053 8.1 Force 1 1 21 0.199 0.515 79.6 NB X/F buffer ops. 1 1 39 0.000 0.001 0.2 COM pull force 1 1 21 0.000 0.001 0.1 Write traj. 1 1 21 0.013 0.034 5.3 Update 1 1 21 0.001 0.004 0.6 Constraints 1 1 23 0.003 0.008 1.2 Rest 0.007 0.018 2.8 ----------------------------------------------------------------------------- Total 0.249 0.647 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.249 0.249 99.9 (ns/day) (hour/ns) Performance: 14.547 1.650 Finished mdrun on rank 0 Tue Nov 23 15:50:25 2021 regressiontests-2026.2/complex/pull_constraint/reference_s.tpr000066400000000000000000001003141510733302300247420ustar00rootroot00000000000000+*VERSION 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TD* Ĉ0xO,VCyd+BݝϹB4 BDDɌDh- }ĩ5CInqÿD-C2D4s2Öm Z+C:9dC}]D8IB9û(wBTRBbCD!nQ½& = ,C(ÅsÅ?D^ArDl_\BB2PÄփ.Kê6IPàDGdiÆé)VCBaDU+CmDDfnDDi[; ` ÏfBZ^regressiontests-2026.2/complex/pull_constraint/reference_s.warn000066400000000000000000000000001510733302300250730ustar00rootroot00000000000000regressiontests-2026.2/complex/pull_constraint/topol.top000066400000000000000000000002501510733302300236120ustar00rootroot00000000000000#include "oplsaa.ff/forcefield.itp" #include "oplsaa.ff/spc.itp" [ system ] ; The name of the system to be simulated Water [ molecules ] ; Molname Number SOL 216 regressiontests-2026.2/complex/pull_cylinder/000077500000000000000000000000001510733302300213615ustar00rootroot00000000000000regressiontests-2026.2/complex/pull_cylinder/README000077500000000000000000000004161510733302300222450ustar00rootroot00000000000000COM pulling with cylinder coordinates Tests the cylinder pull setup by pulling water molecules into a hexane phase. There are 2 cylinder pull coordinates along x and one distance coordinate in y/z. Also Tests a mix of pull geometries and a mix of pull dimensions. regressiontests-2026.2/complex/pull_cylinder/conf.gro000066400000000000000000005034221510733302300230250ustar00rootroot00000000000000water+hexane 2400 1SOL OW 1 0.796 2.693 1.079 -0.2019 -0.4764 -0.2467 1SOL HW1 2 0.754 2.633 1.012 -0.0447 0.8154 -1.5345 1SOL HW2 3 0.882 2.729 1.043 -0.3706 0.6597 0.4215 2SOL OW 4 3.258 1.902 0.466 -0.7769 -0.1225 -0.0363 2SOL HW1 5 3.305 1.987 0.489 -1.5448 -0.3374 2.6423 2SOL HW2 6 3.325 1.830 0.450 -0.1516 0.5990 -0.7177 3SOL OW 7 1.865 1.331 2.959 0.1597 -0.0698 -0.0804 3SOL HW1 8 1.800 1.273 3.008 -0.3380 0.3020 -0.2910 3SOL HW2 9 1.957 1.316 2.995 0.7970 -4.0447 -2.7547 4SOL OW 10 1.949 0.923 1.079 0.0533 0.2490 -0.1046 4SOL HW1 11 2.027 0.984 1.059 0.3577 0.4242 1.4248 4SOL HW2 12 1.870 0.979 1.104 0.6086 0.1056 2.2854 5SOL OW 13 2.599 1.259 0.106 -0.1683 -0.1803 0.4117 5SOL HW1 14 2.628 1.252 0.010 1.0780 2.5069 0.4924 5SOL HW2 15 2.579 1.168 0.141 -1.3497 -1.2160 -2.5618 6SOL OW 16 1.842 1.644 2.013 -0.0606 0.1588 -0.4273 6SOL HW1 17 1.770 1.690 1.962 -0.6926 -2.5009 -2.1502 6SOL HW2 18 1.924 1.701 2.015 -1.1624 1.8423 -1.2939 7SOL OW 19 1.707 1.810 2.795 -0.2016 -0.1578 0.0373 7SOL HW1 20 1.670 1.717 2.794 0.0073 -0.3006 1.8104 7SOL HW2 21 1.656 1.867 2.732 -0.9767 -1.2417 -0.3417 8SOL OW 22 2.123 1.825 1.324 0.6343 0.3330 0.5271 8SOL HW1 23 2.119 1.728 1.347 0.9535 -0.0896 -1.0651 8SOL HW2 24 2.046 1.849 1.265 1.2909 0.7278 -0.1841 9SOL OW 25 1.240 0.926 2.118 0.3757 -0.0627 0.1847 9SOL HW1 26 1.290 0.966 2.041 -0.1347 -0.0183 -0.1328 9SOL HW2 27 1.171 0.991 2.150 -1.2015 -1.0469 -1.0340 10SOL OW 28 1.622 0.508 0.134 -0.5271 0.4293 -0.3662 10SOL HW1 29 1.604 0.591 0.186 -0.4869 -0.1928 0.6838 10SOL HW2 30 1.668 0.531 0.049 2.2496 1.2967 1.2352 11SOL OW 31 2.161 1.308 2.507 -0.1446 -0.0167 -0.3126 11SOL HW1 32 2.127 1.267 2.423 0.8035 -1.0773 -0.2103 11SOL HW2 33 2.188 1.402 2.490 -0.8996 0.0969 -0.9444 12SOL OW 34 2.186 1.409 0.335 -0.5148 -0.3335 -0.1941 12SOL HW1 35 2.255 1.476 0.363 0.2621 -0.4884 -1.6558 12SOL HW2 36 2.208 1.320 0.376 0.4449 -0.4926 -1.0099 13SOL OW 37 1.635 1.333 0.964 -0.1057 0.4099 0.1277 13SOL HW1 38 1.536 1.330 0.980 -0.1986 1.7251 -0.0681 13SOL HW2 39 1.654 1.321 0.867 -0.0513 -0.1742 0.2111 14SOL OW 40 1.728 0.687 0.356 -0.4239 0.0149 -0.5213 14SOL HW1 41 1.824 0.663 0.338 -0.0871 2.2283 -2.1027 14SOL HW2 42 1.691 0.627 0.427 2.3158 -0.4939 0.5944 15SOL OW 43 1.985 1.702 1.586 -0.2802 -0.4587 -0.2325 15SOL HW1 44 2.009 1.620 1.534 1.9707 0.2735 -0.4714 15SOL HW2 45 2.036 1.780 1.550 -0.3641 0.5261 1.6611 16SOL OW 46 1.037 2.710 0.932 0.5126 -0.4858 -0.1439 16SOL HW1 47 1.085 2.636 0.884 2.0192 0.8253 -0.7288 16SOL HW2 48 1.090 2.738 1.012 0.7538 0.9615 -0.7808 17SOL OW 49 2.208 0.552 1.510 -0.0431 -0.1741 0.0813 17SOL HW1 50 2.268 0.507 1.577 -1.5354 -0.2524 1.4012 17SOL HW2 51 2.194 0.647 1.536 -1.3557 -0.4398 0.4261 18SOL OW 52 1.394 0.111 1.524 -0.3717 0.1337 0.1588 18SOL HW1 53 1.328 0.173 1.483 -0.8506 -0.4528 0.0200 18SOL HW2 54 1.421 0.146 1.614 -2.0504 -0.3635 0.9119 19SOL OW 55 1.934 0.170 1.836 0.2505 -0.1958 -0.2625 19SOL HW1 56 1.913 0.180 1.738 -1.8339 -0.0046 0.1536 19SOL HW2 57 1.970 0.257 1.871 -0.1724 0.1225 -0.6047 20SOL OW 58 1.796 2.885 0.920 -0.1458 -0.1863 -0.3864 20SOL HW1 59 1.769 2.956 0.855 -2.6176 -0.5025 0.1826 20SOL HW2 60 1.867 2.921 0.980 -0.0005 1.1502 -1.3031 21SOL OW 61 2.049 0.718 0.673 -0.3591 -0.6668 -0.4620 21SOL HW1 62 1.954 0.747 0.673 -1.1482 -3.0514 0.9921 21SOL HW2 63 2.064 0.648 0.743 2.3613 -0.7186 -0.9642 22SOL OW 64 2.400 1.066 1.091 -0.6857 -0.1416 -0.1126 22SOL HW1 65 2.418 0.986 1.148 0.1371 -1.1968 -1.7641 22SOL HW2 66 2.416 1.150 1.144 0.0268 -1.0691 1.1936 23SOL OW 67 1.196 2.314 1.194 0.0460 -0.3887 -0.1761 23SOL HW1 68 1.207 2.295 1.097 2.5402 1.1295 -0.2635 23SOL HW2 69 1.261 2.259 1.247 1.0874 1.2627 0.3061 24SOL OW 70 2.414 1.377 1.143 0.3644 0.1409 0.2426 24SOL HW1 71 2.443 1.367 1.048 0.3730 2.8316 -0.1229 24SOL HW2 72 2.398 1.474 1.163 1.9856 -0.1153 3.4573 25SOL OW 73 2.279 0.055 1.314 -0.2625 -0.3755 -0.6041 25SOL HW1 74 2.372 0.089 1.326 -0.5953 0.4866 -0.3728 25SOL HW2 75 2.278 -0.044 1.326 0.5409 -0.3364 -0.1172 26SOL OW 76 2.271 2.801 1.324 0.2144 -0.5854 0.4025 26SOL HW1 77 2.215 2.780 1.404 -0.6260 -0.0941 -0.0448 26SOL HW2 78 2.247 2.738 1.250 2.1484 -2.1452 1.0041 27SOL OW 79 1.463 3.013 0.044 0.1461 -0.0464 -0.1371 27SOL HW1 80 1.509 2.985 0.128 0.4856 1.0579 0.0597 27SOL HW2 81 1.479 3.110 0.028 -3.0985 0.7467 0.6193 28SOL OW 82 2.397 0.443 1.714 0.3462 0.4165 -0.6646 28SOL HW1 83 2.348 0.415 1.797 0.3847 -1.4359 -1.2079 28SOL HW2 84 2.460 0.517 1.736 0.9159 -0.5358 1.1350 29SOL OW 85 1.682 0.253 2.464 0.1995 0.0257 -0.3812 29SOL HW1 86 1.691 0.267 2.365 -0.7040 -2.0158 -0.8088 29SOL HW2 87 1.601 0.197 2.482 -0.1864 1.1303 1.6188 30SOL OW 88 2.466 2.989 2.125 0.0146 -0.1730 -0.3201 30SOL HW1 89 2.432 2.919 2.062 -0.1673 0.1506 -0.5872 30SOL HW2 90 2.389 3.028 2.175 0.3954 -2.9065 2.7911 31SOL OW 91 1.979 1.887 0.263 -0.0437 0.1989 -0.8591 31SOL HW1 92 1.985 1.962 0.328 0.6919 0.8160 -1.6143 31SOL HW2 93 2.053 1.894 0.197 -0.1773 -0.9944 -1.1627 32SOL OW 94 1.688 2.636 0.546 0.4448 -0.1754 -0.0796 32SOL HW1 95 1.621 2.570 0.580 -0.3660 0.1092 -1.0749 32SOL HW2 96 1.772 2.589 0.521 0.7447 -0.5018 1.4625 33SOL OW 97 1.702 1.752 0.563 0.2064 -0.7978 -0.3195 33SOL HW1 98 1.723 1.769 0.466 0.4919 -2.0678 -0.5003 33SOL HW2 99 1.695 1.653 0.578 -0.5518 -0.5887 0.8162 34SOL OW 100 2.361 2.160 1.762 -0.2258 -0.1916 -0.3071 34SOL HW1 101 2.308 2.195 1.685 0.2110 0.3222 -0.3803 34SOL HW2 102 2.429 2.228 1.790 -0.4817 -0.3020 0.6350 35SOL OW 103 1.727 1.007 1.727 0.5860 0.1410 -0.0288 35SOL HW1 104 1.636 1.047 1.738 0.3555 -0.6023 0.8856 35SOL HW2 105 1.786 1.037 1.802 0.8235 -0.0983 -0.1186 36SOL OW 106 2.425 0.824 1.974 -0.2731 0.4909 0.2229 36SOL HW1 107 2.434 0.876 1.889 0.6819 0.0314 0.0338 36SOL HW2 108 2.400 0.885 2.049 0.9887 1.2633 0.0368 37SOL OW 109 1.710 1.653 1.604 0.5623 0.2276 -0.5982 37SOL HW1 110 1.680 1.709 1.527 2.0029 -0.4631 -1.7055 37SOL HW2 111 1.810 1.653 1.607 0.5604 -1.3683 0.0767 38SOL OW 112 1.601 2.394 1.344 -0.5640 0.0089 -0.7971 38SOL HW1 113 1.525 2.458 1.346 -0.7116 -0.1754 -0.2540 38SOL HW2 114 1.656 2.405 1.427 -0.0830 0.0384 -1.1127 39SOL OW 115 2.075 1.349 1.086 0.0454 -0.5351 -0.0349 39SOL HW1 116 2.132 1.392 1.016 0.5693 0.3561 0.9066 39SOL HW2 117 2.001 1.411 1.111 0.2015 -0.6000 0.6027 40SOL OW 118 1.694 1.443 0.313 -0.1609 -0.4670 0.2095 40SOL HW1 119 1.766 1.513 0.315 -0.6147 0.0893 -1.5297 40SOL HW2 120 1.629 1.464 0.240 -1.3085 -1.7503 0.8247 41SOL OW 121 1.830 0.517 1.223 -0.5334 0.7359 0.4082 41SOL HW1 122 1.928 0.497 1.222 -0.7861 -0.7386 -1.6085 41SOL HW2 123 1.815 0.610 1.256 1.6748 1.5029 -0.5600 42SOL OW 124 2.386 1.164 1.562 -0.3568 -0.1232 -0.4404 42SOL HW1 125 2.350 1.239 1.509 -1.6585 -1.1454 -1.0521 42SOL HW2 126 2.417 1.091 1.501 -0.4615 -0.6881 0.1659 43SOL OW 127 1.761 2.533 2.052 -0.0847 0.3648 0.2150 43SOL HW1 128 1.687 2.493 1.998 0.6064 -0.4643 -0.1517 43SOL HW2 129 1.828 2.462 2.074 2.8725 1.8322 -3.1945 44SOL OW 130 2.500 2.476 1.374 0.4051 -0.2197 -0.6691 44SOL HW1 131 2.542 2.526 1.299 0.7036 0.0503 -0.3303 44SOL HW2 132 2.404 2.505 1.384 0.4089 -0.1465 -0.8490 45SOL OW 133 1.371 2.257 1.006 -0.1927 -0.2344 -0.3278 45SOL HW1 134 1.383 2.351 0.975 -0.8182 -0.1574 -0.3471 45SOL HW2 135 1.426 2.242 1.088 -0.1189 0.1589 -0.3032 46SOL OW 136 2.417 1.193 2.728 -0.1842 0.0237 0.1399 46SOL HW1 137 2.417 1.118 2.794 1.4040 1.6877 2.1942 46SOL HW2 138 2.403 1.157 2.636 -1.1957 -2.5512 1.2121 47SOL OW 139 1.670 0.253 2.164 -0.5835 -0.1215 -0.3653 47SOL HW1 140 1.658 0.318 2.089 -0.6206 0.6202 0.2733 47SOL HW2 141 1.701 0.165 2.127 -0.1381 0.3715 -1.1964 48SOL OW 142 1.484 1.128 2.162 0.4387 0.4707 -0.0946 48SOL HW1 143 1.470 1.049 2.222 2.6702 0.8104 0.9733 48SOL HW2 144 1.535 1.199 2.211 -1.4250 2.6100 -1.0283 49SOL OW 145 2.051 1.208 1.453 -0.6334 -0.5603 0.3225 49SOL HW1 146 1.967 1.244 1.411 0.3536 0.0221 -1.2208 49SOL HW2 147 2.129 1.229 1.395 0.5167 -1.6979 1.3930 50SOL OW 148 1.510 2.439 0.662 -0.3024 0.0264 0.3422 50SOL HW1 149 1.487 2.458 0.757 -1.2203 -1.6013 0.4789 50SOL HW2 150 1.552 2.348 0.655 -1.2852 -0.3627 -0.9249 51SOL OW 151 1.965 2.019 1.959 0.1544 0.0723 -0.2485 51SOL HW1 152 1.986 2.042 1.864 1.2644 0.3093 0.0404 51SOL HW2 153 1.866 2.013 1.971 0.0061 -2.2807 -1.9666 52SOL OW 154 1.521 0.291 0.020 0.4403 0.4297 0.2515 52SOL HW1 155 1.588 0.268 -0.051 -0.1186 -1.2958 0.2271 52SOL HW2 156 1.560 0.357 0.083 1.5051 0.8218 -0.7742 53SOL OW 157 2.243 1.189 0.469 0.1131 -0.1960 0.1597 53SOL HW1 158 2.227 1.160 0.563 1.3213 1.1017 0.7906 53SOL HW2 159 2.317 1.134 0.430 1.5442 1.1154 0.9380 54SOL OW 160 1.432 0.467 1.396 -0.2777 0.2325 0.2140 54SOL HW1 161 1.422 0.538 1.327 -1.1368 -1.6538 -1.7155 54SOL HW2 162 1.520 0.422 1.385 -0.5749 -0.3256 0.0833 55SOL OW 163 2.439 1.961 0.540 0.4700 0.0369 0.1406 55SOL HW1 164 2.477 2.044 0.581 1.0126 -0.3315 0.4001 55SOL HW2 165 2.508 1.919 0.481 -0.7533 1.3366 -2.3714 56SOL OW 166 2.419 2.567 2.263 0.8664 -0.0306 0.0602 56SOL HW1 167 2.443 2.611 2.176 -0.9502 0.0320 -0.4646 56SOL HW2 168 2.457 2.620 2.339 1.4811 0.5842 -0.6574 57SOL OW 169 1.477 2.885 1.759 -0.0067 0.4695 -0.1429 57SOL HW1 170 1.454 2.848 1.849 0.1758 -0.5343 -0.5028 57SOL HW2 171 1.424 2.969 1.744 -0.4187 0.3745 0.6905 58SOL OW 172 2.492 1.053 0.725 -0.0074 0.2694 -0.1705 58SOL HW1 173 2.565 0.991 0.755 0.6407 1.0289 -0.1567 58SOL HW2 174 2.404 1.015 0.752 0.2530 -1.4516 -1.5423 59SOL OW 175 2.613 0.257 3.001 -0.1377 -0.0244 0.0068 59SOL HW1 176 2.549 0.202 2.947 -0.9257 -0.4083 1.2907 59SOL HW2 177 2.580 0.264 3.095 0.9658 1.0180 0.3431 60SOL OW 178 1.404 0.338 0.572 -0.2659 -0.4455 0.1119 60SOL HW1 179 1.327 0.300 0.623 -1.9137 2.0242 -0.3769 60SOL HW2 180 1.407 0.298 0.481 -1.0049 -0.5431 0.1289 61SOL OW 181 1.363 2.930 2.825 -0.4200 0.1503 0.2109 61SOL HW1 182 1.399 2.957 2.914 -1.0566 0.9118 0.2429 61SOL HW2 183 1.278 2.878 2.838 0.9975 -2.3043 0.1768 62SOL OW 184 2.142 1.099 0.998 -0.2072 0.0547 -0.1558 62SOL HW1 185 2.239 1.097 1.019 -0.2467 0.7815 0.1114 62SOL HW2 186 2.102 1.185 1.028 -0.7651 0.1116 -1.0124 63SOL OW 187 1.737 3.012 2.067 0.4831 0.5344 -0.1696 63SOL HW1 188 1.836 3.021 2.070 0.4071 1.7516 -0.7940 63SOL HW2 189 1.710 2.925 2.109 1.9209 -0.6732 -1.6356 64SOL OW 190 1.436 2.592 1.695 -0.7741 -0.1126 -0.7143 64SOL HW1 191 1.430 2.577 1.596 -0.8262 -0.3386 -0.6767 64SOL HW2 192 1.447 2.690 1.713 -1.3715 -0.0047 -0.9175 65SOL OW 193 1.416 1.042 1.921 -0.0229 0.3784 -0.4048 65SOL HW1 194 1.461 1.103 1.857 1.5765 -0.8399 -0.5162 65SOL HW2 195 1.437 1.070 2.015 0.2066 0.3691 -0.4520 66SOL OW 196 1.673 1.174 0.286 0.4887 0.1879 0.0997 66SOL HW1 197 1.667 1.116 0.367 -1.9683 -0.9245 -0.7914 66SOL HW2 198 1.653 1.269 0.311 0.4610 -0.0220 0.8992 67SOL OW 199 2.162 1.988 0.678 -0.5012 -0.5880 -0.2797 67SOL HW1 200 2.122 1.916 0.734 -0.2771 -0.0092 0.6409 67SOL HW2 201 2.258 1.967 0.661 -0.0203 0.2468 1.2969 68SOL OW 202 1.978 0.026 1.170 0.3102 -0.1349 0.0430 68SOL HW1 203 2.031 0.109 1.159 1.8912 -1.1575 -0.4144 68SOL HW2 204 1.885 0.049 1.200 0.6465 1.7704 -0.2687 69SOL OW 205 1.847 0.377 2.675 0.2163 0.8481 0.1012 69SOL HW1 206 1.784 0.338 2.607 1.8633 -0.5861 -0.6941 69SOL HW2 207 1.933 0.401 2.631 1.2217 0.1792 1.6078 70SOL OW 208 1.542 2.117 0.396 -0.2485 -0.5074 0.2908 70SOL HW1 209 1.556 2.207 0.356 1.2420 -0.1757 1.4643 70SOL HW2 210 1.592 2.049 0.343 1.3521 -0.1308 1.2294 71SOL OW 211 2.173 2.462 2.583 0.2376 0.7176 0.1226 71SOL HW1 212 2.168 2.433 2.487 -0.7856 0.8292 0.1359 71SOL HW2 213 2.255 2.519 2.595 -0.1875 1.6032 -0.9425 72SOL OW 214 1.708 1.794 1.370 0.1691 -0.0456 -0.1795 72SOL HW1 215 1.693 1.776 1.273 -3.0439 1.7616 -0.1473 72SOL HW2 216 1.778 1.865 1.380 -0.6735 0.9743 -1.2982 73SOL OW 217 1.701 0.075 1.235 -0.1113 -0.2822 0.0464 73SOL HW1 218 1.655 0.014 1.299 0.4998 -0.4370 0.3459 73SOL HW2 219 1.684 0.045 1.141 -0.5790 -0.3615 0.1544 74SOL OW 220 2.533 1.524 2.983 -0.7525 -1.0240 0.5218 74SOL HW1 221 2.553 1.437 3.028 2.3432 -0.3422 0.6608 74SOL HW2 222 2.613 1.555 2.932 -1.7674 1.7110 0.4250 75SOL OW 223 2.728 2.469 0.328 0.1030 0.2989 -0.1097 75SOL HW1 224 2.707 2.404 0.255 1.2320 -0.8726 0.5736 75SOL HW2 225 2.810 2.521 0.303 -1.2609 2.1178 -1.0325 76SOL OW 226 1.693 1.955 2.049 -0.5369 0.4353 0.1881 76SOL HW1 227 1.700 1.887 1.976 -0.4311 1.0185 -0.3536 76SOL HW2 228 1.671 1.909 2.135 0.4620 -0.3932 0.0245 77SOL OW 229 1.751 0.740 1.662 0.1322 -0.7025 -0.3944 77SOL HW1 230 1.845 0.710 1.674 -0.1590 -2.3336 -1.8356 77SOL HW2 231 1.744 0.837 1.686 1.7746 -0.9616 1.3973 78SOL OW 232 2.103 0.423 2.314 -0.1179 -0.3723 -0.1356 78SOL HW1 233 2.080 0.329 2.292 -1.7071 -0.1790 0.5449 78SOL HW2 234 2.106 0.435 2.413 -2.3933 0.7865 -0.1364 79SOL OW 235 2.549 2.350 1.820 0.0145 0.2988 0.0601 79SOL HW1 236 2.610 2.350 1.899 0.4456 -0.7980 -0.2437 79SOL HW2 237 2.590 2.402 1.745 0.0373 0.5431 0.2419 80SOL OW 238 2.039 1.513 1.374 0.9382 0.1059 -0.2350 80SOL HW1 239 2.135 1.487 1.366 0.3055 -2.4627 -0.4744 80SOL HW2 240 1.984 1.456 1.314 -0.7732 1.4992 -0.0743 81SOL OW 241 2.880 1.450 2.782 0.0797 0.0533 0.0291 81SOL HW1 242 2.833 1.372 2.825 1.8047 -0.7088 0.6561 81SOL HW2 243 2.965 1.468 2.832 -0.0022 2.0006 -0.4660 82SOL OW 244 1.821 0.344 0.248 0.3061 -0.1808 -0.3320 82SOL HW1 245 1.751 0.416 0.246 -1.2141 -1.5804 -0.0590 82SOL HW2 246 1.795 0.271 0.185 1.0957 -1.1008 0.3808 83SOL OW 247 1.427 1.981 0.605 0.2461 0.0150 1.0502 83SOL HW1 248 1.442 1.896 0.554 1.9690 0.6964 0.3231 83SOL HW2 249 1.461 2.058 0.551 0.6109 0.9388 2.5396 84SOL OW 250 2.470 2.998 0.021 0.0726 0.5157 -0.1112 84SOL HW1 251 2.458 3.019 0.118 -0.5638 2.3173 -0.5457 84SOL HW2 252 2.568 2.993 0.000 0.2127 0.1907 0.5917 85SOL OW 253 1.581 0.488 1.657 0.0357 0.4893 -0.2323 85SOL HW1 254 1.511 0.492 1.586 -0.7509 0.4659 0.5299 85SOL HW2 255 1.639 0.570 1.651 -1.6809 1.8606 0.7449 86SOL OW 256 1.592 1.480 2.123 0.0043 0.0737 0.3069 86SOL HW1 257 1.687 1.484 2.092 0.6876 3.3860 2.2729 86SOL HW2 258 1.587 1.427 2.208 0.4770 1.1873 1.0648 87SOL OW 259 1.470 3.013 2.424 -0.1580 -0.5680 0.1331 87SOL HW1 260 1.493 3.038 2.518 -1.2648 -1.0330 0.5600 87SOL HW2 261 1.506 2.921 2.405 -0.3047 -0.6533 0.2598 88SOL OW 262 1.950 2.632 2.618 -0.4143 0.4755 0.4810 88SOL HW1 263 2.032 2.582 2.592 -0.7961 -0.6532 1.3407 88SOL HW2 264 1.946 2.639 2.718 -1.4299 0.3683 0.4623 89SOL OW 265 2.050 1.162 1.722 -0.2163 0.0427 -0.2642 89SOL HW1 266 2.056 1.167 1.623 -0.3754 -0.5251 -0.3035 89SOL HW2 267 2.134 1.201 1.762 0.0229 -0.0928 -0.6255 90SOL OW 268 2.159 0.508 1.254 -0.8556 -0.1173 0.1018 90SOL HW1 269 2.196 0.542 1.340 -1.4699 -0.7199 0.6167 90SOL HW2 270 2.177 0.573 1.181 -0.7977 0.6498 0.7967 91SOL OW 271 2.396 0.922 1.715 0.7885 -0.1033 0.3287 91SOL HW1 272 2.407 1.002 1.656 0.4379 -1.2110 -1.3184 91SOL HW2 273 2.419 0.839 1.663 -2.1343 -1.3733 0.8596 92SOL OW 274 1.692 1.733 1.093 -0.1254 0.0070 -0.1895 92SOL HW1 275 1.651 1.824 1.092 1.2767 0.6624 -0.1898 92SOL HW2 276 1.694 1.696 1.000 0.2156 0.4055 -0.3410 93SOL OW 277 1.883 2.939 0.184 -0.5372 0.2926 0.2873 93SOL HW1 278 1.855 2.907 0.275 0.9479 -0.8390 0.3739 93SOL HW2 279 1.934 2.867 0.137 1.4112 1.9158 -0.2074 94SOL OW 280 1.740 2.579 0.191 0.2348 0.1231 -0.0103 94SOL HW1 281 1.749 2.600 0.094 1.8702 2.2919 0.5376 94SOL HW2 282 1.720 2.482 0.202 -0.2041 -0.1384 -2.4943 95SOL OW 283 1.868 1.443 1.823 0.3148 0.1763 0.2717 95SOL HW1 284 1.867 1.529 1.873 -1.4935 0.0045 0.6103 95SOL HW2 285 1.949 1.439 1.764 0.3182 2.1829 0.0722 96SOL OW 286 1.686 2.230 0.641 0.0802 0.7002 -0.1888 96SOL HW1 287 1.782 2.205 0.654 -0.5501 -1.7534 0.2914 96SOL HW2 288 1.651 2.183 0.560 -0.5250 2.2242 -0.8283 97SOL OW 289 2.449 1.661 0.678 0.4347 0.7141 0.3391 97SOL HW1 290 2.528 1.601 0.692 0.6112 1.2571 1.9007 97SOL HW2 291 2.426 1.664 0.581 1.5844 -0.3937 0.0051 98SOL OW 292 2.621 1.383 0.351 0.1080 -0.3340 0.1565 98SOL HW1 293 2.594 1.320 0.424 0.1261 -0.5699 -0.0387 98SOL HW2 294 2.633 1.332 0.266 1.5334 -0.2982 0.3187 99SOL OW 295 2.641 1.879 0.402 -0.5671 0.2777 0.0886 99SOL HW1 296 2.641 1.779 0.405 -2.1076 0.2537 0.0487 99SOL HW2 297 2.732 1.913 0.423 0.3834 -1.1755 -1.4045 100SOL OW 298 2.495 0.707 1.523 0.2382 -0.1998 -0.2218 100SOL HW1 299 2.549 0.676 1.601 0.1696 2.1697 0.8611 100SOL HW2 300 2.529 0.663 1.440 0.7163 -2.3127 1.0228 101SOL OW 301 2.202 1.651 2.990 0.0545 -0.1553 0.0307 101SOL HW1 302 2.255 1.728 2.955 2.2185 -1.6479 -0.1188 101SOL HW2 303 2.110 1.654 2.950 1.0937 0.5459 -2.5220 102SOL OW 304 2.081 1.759 2.040 -0.0291 0.1681 -0.1416 102SOL HW1 305 2.083 1.832 1.972 -1.2154 0.2189 -0.1341 102SOL HW2 306 2.035 1.791 2.122 1.6960 0.2229 0.8542 103SOL OW 307 1.621 0.788 2.725 -0.2341 -0.1762 0.1642 103SOL HW1 308 1.661 0.818 2.639 -0.2529 -0.5814 0.0155 103SOL HW2 309 1.528 0.825 2.732 -0.4264 -0.5766 -0.2302 104SOL OW 310 2.229 2.950 2.696 -0.3337 1.0509 -0.2806 104SOL HW1 311 2.239 2.906 2.606 -0.0263 -1.0774 0.7433 104SOL HW2 312 2.137 2.933 2.731 0.2955 -0.2611 0.8327 105SOL OW 313 2.163 2.251 2.770 -0.2967 -0.4314 -0.3038 105SOL HW1 314 2.243 2.255 2.830 -0.5887 -1.1545 0.1431 105SOL HW2 315 2.171 2.322 2.700 0.3926 -0.0370 0.1582 106SOL OW 316 2.073 1.833 0.912 0.3714 0.3804 0.0139 106SOL HW1 317 2.043 1.738 0.908 -1.8405 1.0500 -0.8940 106SOL HW2 318 2.024 1.880 0.986 0.9516 0.9626 0.0329 107SOL OW 319 2.507 0.275 0.219 -0.7350 -0.0109 0.1779 107SOL HW1 320 2.522 0.198 0.280 1.5847 -0.5709 -1.0008 107SOL HW2 321 2.528 0.360 0.267 2.2686 -0.5116 -0.0858 108SOL OW 322 2.294 1.601 2.020 0.3066 -0.5342 0.6453 108SOL HW1 323 2.212 1.655 2.039 -0.4614 -1.4986 0.1780 108SOL HW2 324 2.312 1.541 2.098 -0.6226 -1.7578 -0.0503 109SOL OW 325 1.759 2.199 1.655 0.2358 -0.1727 0.2407 109SOL HW1 326 1.763 2.201 1.755 0.4780 0.1728 0.2241 109SOL HW2 327 1.747 2.292 1.620 -1.7044 -0.4570 0.0192 110SOL OW 328 1.817 1.402 2.698 -0.1446 0.2024 -0.2241 110SOL HW1 329 1.900 1.383 2.646 -0.2033 0.0789 -0.2736 110SOL HW2 330 1.827 1.367 2.791 -0.6117 -0.9338 -0.5823 111SOL OW 331 2.486 0.031 0.356 0.3528 0.2781 -0.2687 111SOL HW1 332 2.452 0.043 0.450 -1.0419 -0.8376 -0.5950 111SOL HW2 333 2.556 -0.041 0.355 0.4368 0.3561 -0.0697 112SOL OW 334 2.041 0.898 2.116 0.3326 -0.1673 -0.1879 112SOL HW1 335 1.944 0.919 2.127 0.3033 -0.8081 0.8584 112SOL HW2 336 2.059 0.805 2.147 1.4117 0.2199 0.3926 113SOL OW 337 1.935 2.291 2.048 0.1413 -0.2725 0.5523 113SOL HW1 338 1.998 2.242 2.109 3.2428 1.1378 -1.2601 113SOL HW2 339 1.983 2.316 1.964 -2.1375 3.0554 0.0379 114SOL OW 340 1.874 1.641 0.334 0.3699 -0.3918 0.4416 114SOL HW1 341 1.919 1.727 0.310 -0.7185 0.1854 0.3882 114SOL HW2 342 1.910 1.607 0.420 -0.0618 0.8043 1.1293 115SOL OW 343 2.220 0.214 0.219 0.1024 -0.1994 -0.0958 115SOL HW1 344 2.185 0.121 0.219 1.8702 -0.8960 -0.0598 115SOL HW2 345 2.298 0.221 0.280 0.5264 1.1000 -0.7348 116SOL OW 346 1.636 1.758 0.056 0.2143 -0.5304 0.5158 116SOL HW1 347 1.626 1.805 -0.031 0.4459 -0.8730 0.3023 116SOL HW2 348 1.702 1.684 0.047 -0.5852 -1.2740 0.6946 117SOL OW 349 2.565 2.235 0.960 0.4553 -0.3541 0.0324 117SOL HW1 350 2.648 2.289 0.965 -0.1419 0.4572 2.5486 117SOL HW2 351 2.587 2.138 0.972 1.0696 -0.2004 0.1490 118SOL OW 352 2.112 2.083 0.416 -0.0349 -0.1981 0.4661 118SOL HW1 353 2.199 2.092 0.366 0.5278 -0.3090 1.3935 118SOL HW2 354 2.132 2.062 0.512 -1.0802 0.5817 0.8661 119SOL OW 355 2.247 2.517 1.467 0.2881 -0.2951 0.4059 119SOL HW1 356 2.231 2.590 1.533 1.1580 1.2968 -1.0481 119SOL HW2 357 2.166 2.506 1.410 -0.0860 -0.9555 1.0491 120SOL OW 358 1.588 2.962 1.451 -0.5480 0.1547 0.1307 120SOL HW1 359 1.506 3.019 1.457 -0.7450 -0.1917 0.9543 120SOL HW2 360 1.563 2.866 1.464 -0.1726 -0.0857 -0.8799 121SOL OW 361 1.644 0.908 1.173 0.5392 -0.0666 0.9036 121SOL HW1 362 1.663 1.006 1.177 -0.1147 0.0301 1.7771 121SOL HW2 363 1.718 0.858 1.219 0.9701 -0.0064 0.2906 122SOL OW 364 2.529 1.132 0.450 -0.2164 0.0915 -0.6706 122SOL HW1 365 2.570 1.069 0.384 2.3743 0.1993 0.6995 122SOL HW2 366 2.520 1.087 0.539 0.6693 1.2705 0.0521 123SOL OW 367 1.816 1.464 1.135 0.0058 -0.1487 -0.5644 123SOL HW1 368 1.785 1.417 1.053 -1.1766 -0.9092 0.2954 123SOL HW2 369 1.770 1.553 1.142 -2.5937 -1.5095 1.0070 124SOL OW 370 1.992 1.488 0.564 0.4910 0.7089 -0.3654 124SOL HW1 371 2.071 1.468 0.506 -1.4530 -1.5063 -2.5112 124SOL HW2 372 1.969 1.407 0.618 -1.5745 0.4449 -1.5159 125SOL OW 373 1.412 0.479 2.310 -0.2556 0.2033 0.3489 125SOL HW1 374 1.420 0.380 2.301 1.9157 0.3644 -0.0954 125SOL HW2 375 1.389 0.519 2.220 -1.6830 0.0903 0.6431 126SOL OW 376 2.425 1.794 1.431 0.3293 0.3747 0.3724 126SOL HW1 377 2.420 1.870 1.366 1.5515 -0.3454 -0.6080 126SOL HW2 378 2.475 1.824 1.513 -2.1805 1.6273 1.5577 127SOL OW 379 1.680 1.763 1.842 -0.6455 0.5223 -0.4286 127SOL HW1 380 1.623 1.842 1.820 -1.4048 -0.1138 -0.7927 127SOL HW2 381 1.699 1.710 1.760 1.0829 1.0947 -0.4364 128SOL OW 382 2.168 0.828 1.578 0.2358 0.0767 -0.4137 128SOL HW1 383 2.108 0.778 1.641 1.8277 -0.3583 0.8336 128SOL HW2 384 2.220 0.896 1.630 1.6660 -0.3584 -1.2375 129SOL OW 385 2.964 1.845 0.509 -0.1035 -0.0016 -0.1608 129SOL HW1 386 3.060 1.859 0.485 0.0100 0.8409 0.7048 129SOL HW2 387 2.936 1.915 0.575 -0.6763 -1.5656 1.3180 130SOL OW 388 1.599 1.528 2.487 -0.1842 0.1347 0.1380 130SOL HW1 389 1.567 1.544 2.580 0.2005 0.4555 0.2161 130SOL HW2 390 1.688 1.571 2.474 0.0897 -0.4994 -0.1635 131SOL OW 391 2.305 2.143 0.227 0.2512 -0.0023 0.0203 131SOL HW1 392 2.398 2.111 0.243 0.7310 1.6262 0.7033 131SOL HW2 393 2.256 2.077 0.170 1.8756 -0.7767 -0.5346 132SOL OW 394 2.281 1.307 1.789 -0.1590 -0.0301 0.3273 132SOL HW1 395 2.231 1.387 1.757 1.5100 0.8673 -0.1838 132SOL HW2 396 2.344 1.277 1.717 2.0559 0.6194 1.8938 133SOL OW 397 1.835 2.641 2.940 0.2952 0.1140 0.1757 133SOL HW1 398 1.925 2.661 2.978 0.0275 -0.5946 1.2396 133SOL HW2 399 1.797 2.724 2.899 1.4122 0.4195 -0.2662 134SOL OW 400 1.540 2.447 1.935 -0.2225 0.2163 0.3822 134SOL HW1 401 1.508 2.466 1.842 1.5734 1.0113 -0.1121 134SOL HW2 402 1.574 2.353 1.939 -0.5040 0.1081 0.3072 135SOL OW 403 2.100 0.700 2.714 0.2533 0.3224 -0.3321 135SOL HW1 404 2.068 0.794 2.704 1.6602 1.0726 1.5851 135SOL HW2 405 2.072 0.664 2.803 1.2293 -0.4360 -0.3065 136SOL OW 406 1.968 2.905 2.764 0.0572 -0.2823 -0.0493 136SOL HW1 407 1.915 2.912 2.680 0.3543 -0.9545 -0.2980 136SOL HW2 408 1.906 2.913 2.843 0.0348 2.6201 -0.2515 137SOL OW 409 2.505 1.956 0.179 -0.1187 -0.7294 0.3570 137SOL HW1 410 2.446 1.878 0.158 0.4840 -0.9169 -0.7057 137SOL HW2 411 2.552 1.940 0.266 -0.7295 -1.1002 0.6303 138SOL OW 412 1.693 1.935 0.782 0.1421 -0.0828 -0.0863 138SOL HW1 413 1.696 1.875 0.703 -0.5305 -1.5822 0.9840 138SOL HW2 414 1.598 1.956 0.805 0.3580 1.3027 -0.3528 139SOL OW 415 1.978 1.298 0.746 -0.2265 -0.0838 0.2214 139SOL HW1 416 2.012 1.335 0.833 1.1975 -1.2994 0.2263 139SOL HW2 417 2.027 1.213 0.725 -2.0600 -0.9543 -0.7102 140SOL OW 418 2.238 2.069 1.991 0.2198 -0.0535 0.1227 140SOL HW1 419 2.139 2.068 1.976 -0.3100 -2.0966 2.9055 140SOL HW2 420 2.285 2.082 1.904 -2.4699 -0.3816 -1.4917 141SOL OW 421 1.671 1.123 0.026 0.0000 -0.3275 -0.0802 141SOL HW1 422 1.717 1.039 -0.003 0.3084 -0.2329 0.1323 141SOL HW2 423 1.674 1.131 0.125 0.2979 0.1184 -0.1216 142SOL OW 424 2.431 2.703 0.927 0.3337 0.4265 -0.3697 142SOL HW1 425 2.440 2.802 0.923 0.2598 0.4082 -1.0207 142SOL HW2 426 2.411 2.667 0.836 -0.5539 -0.0976 0.0100 143SOL OW 427 2.771 0.639 0.419 0.2958 -0.0585 0.1081 143SOL HW1 428 2.858 0.614 0.461 0.8595 1.3232 -0.1721 143SOL HW2 429 2.728 0.712 0.472 -0.8754 -0.9545 0.4297 144SOL OW 430 2.420 0.618 2.179 -0.2492 0.8013 -0.1751 144SOL HW1 431 2.402 0.649 2.086 1.3592 0.5281 -0.6105 144SOL HW2 432 2.514 0.583 2.185 -1.1383 -1.6751 0.8890 145SOL OW 433 2.336 2.243 1.234 -0.4022 -0.6131 0.5768 145SOL HW1 434 2.315 2.268 1.139 -3.0724 1.0028 1.4778 145SOL HW2 435 2.411 2.301 1.268 -0.0195 -0.6040 -0.2532 146SOL OW 436 2.623 1.867 0.752 0.1990 0.5085 0.0631 146SOL HW1 437 2.544 1.828 0.704 -0.6599 0.3789 1.5032 146SOL HW2 438 2.608 1.859 0.851 2.5328 -0.5166 0.3847 147SOL OW 439 1.882 2.182 1.240 0.1242 -0.1655 0.0595 147SOL HW1 440 1.848 2.264 1.194 0.0031 -0.3337 -0.1500 147SOL HW2 441 1.980 2.193 1.260 0.0456 0.1437 0.2837 148SOL OW 442 1.206 2.879 1.536 -0.3106 -0.0837 0.1221 148SOL HW1 443 1.224 2.789 1.577 0.6588 0.3298 0.6379 148SOL HW2 444 1.224 2.950 1.604 2.5596 0.7017 -1.3238 149SOL OW 445 1.702 1.931 0.262 -0.6934 -0.2259 -0.2609 149SOL HW1 446 1.801 1.929 0.255 -0.7874 0.2861 -2.4642 149SOL HW2 447 1.662 1.871 0.193 -1.9315 -1.4316 1.4214 150SOL OW 448 2.123 0.838 1.290 0.0642 0.3076 0.3165 150SOL HW1 449 2.028 0.854 1.263 0.2518 -1.0249 -1.3509 150SOL HW2 450 2.130 0.838 1.390 -1.3940 1.8420 0.4683 151SOL OW 451 1.193 0.223 0.689 0.6291 -0.3300 0.7492 151SOL HW1 452 1.108 0.272 0.710 0.8145 0.2482 0.1864 151SOL HW2 453 1.176 0.125 0.694 -0.8139 -0.3231 -1.9673 152SOL OW 454 2.226 1.849 1.629 -0.0463 0.0182 0.0460 152SOL HW1 455 2.286 1.857 1.548 -1.1859 1.0544 -0.7294 152SOL HW2 456 2.282 1.855 1.712 0.9772 0.5744 -0.6523 153SOL OW 457 1.945 0.038 2.311 0.1890 0.5295 0.1443 153SOL HW1 458 1.966 0.114 2.251 0.9279 1.6433 1.7451 153SOL HW2 459 1.969 -0.048 2.266 -0.3666 1.2203 -1.5654 154SOL OW 460 1.388 2.894 0.907 -0.3216 -0.0251 0.6248 154SOL HW1 461 1.372 2.826 0.979 0.0640 0.6912 1.3990 154SOL HW2 462 1.306 2.903 0.850 -0.0636 -1.8512 -0.1159 155SOL OW 463 1.922 1.801 2.298 -0.8770 0.2925 0.0229 155SOL HW1 464 1.830 1.817 2.264 -0.5573 0.5113 -0.7523 155SOL HW2 465 1.967 1.889 2.314 -0.2958 0.2032 -1.0184 156SOL OW 466 2.196 2.427 2.321 -0.3422 0.4725 0.1643 156SOL HW1 467 2.172 2.349 2.264 -0.8009 0.4129 0.4407 156SOL HW2 468 2.267 2.481 2.275 -0.3288 0.1303 -0.2185 157SOL OW 469 1.776 1.163 1.141 0.0279 -0.4013 -0.0699 157SOL HW1 470 1.714 1.216 1.083 -0.2660 -0.2757 0.3545 157SOL HW2 471 1.784 1.207 1.230 -0.4300 -1.2239 0.3845 158SOL OW 472 1.622 1.304 2.344 0.0331 -0.1836 0.0795 158SOL HW1 473 1.643 1.229 2.406 0.3563 -0.3125 -0.1887 158SOL HW2 474 1.608 1.388 2.397 0.3439 -0.2855 0.3216 159SOL OW 475 1.960 2.588 1.670 0.2052 -0.2616 -0.2945 159SOL HW1 476 1.998 2.501 1.703 2.1796 1.4557 2.4099 159SOL HW2 477 1.933 2.644 1.749 -1.9619 1.2395 -1.9876 160SOL OW 478 2.704 0.764 0.161 -0.2556 -1.3626 -0.0109 160SOL HW1 479 2.769 0.739 0.233 0.1116 -0.9684 -0.1986 160SOL HW2 480 2.675 0.681 0.113 -1.1922 -1.7371 1.1529 161SOL OW 481 2.366 2.416 0.979 -0.0373 0.3228 0.2553 161SOL HW1 482 2.443 2.352 0.987 0.7207 1.4323 2.8830 161SOL HW2 483 2.401 2.507 0.953 -0.7446 0.3995 -0.4757 162SOL OW 484 1.850 0.905 0.213 -0.1567 -0.5346 -0.5025 162SOL HW1 485 1.831 0.899 0.115 0.2068 0.5104 -0.6566 162SOL HW2 486 1.797 0.837 0.262 -1.0159 -0.4864 -1.3466 163SOL OW 487 2.176 1.378 0.036 -0.3151 -0.0702 0.1223 163SOL HW1 488 2.206 1.459 -0.014 -2.4498 1.5260 1.1932 163SOL HW2 489 2.185 1.395 0.135 -0.1621 -1.4286 0.3621 164SOL OW 490 1.926 2.116 0.692 -0.2210 -0.0708 -0.4428 164SOL HW1 491 1.864 2.046 0.729 0.5731 -0.9483 -0.7227 164SOL HW2 492 2.021 2.082 0.697 0.2614 1.2681 0.0499 165SOL OW 493 2.167 1.949 0.080 -0.6438 0.0783 0.0572 165SOL HW1 494 2.216 1.903 0.005 -1.9182 -2.2805 0.5748 165SOL HW2 495 2.102 2.014 0.041 0.7259 1.0092 -0.7451 166SOL OW 496 2.028 2.057 1.708 -0.3947 -0.2963 -0.2212 166SOL HW1 497 2.109 2.023 1.661 0.2208 -0.6158 1.0406 166SOL HW2 498 1.947 2.040 1.651 0.1007 -2.2961 -0.4118 167SOL OW 499 2.618 2.797 0.323 0.3212 -0.0316 -0.1651 167SOL HW1 500 2.653 2.796 0.229 -0.8276 -1.1806 -0.6187 167SOL HW2 501 2.660 2.723 0.375 -0.0791 -0.2959 -0.2049 168SOL OW 502 2.191 1.082 0.016 -0.0927 0.1662 -0.2606 168SOL HW1 503 2.192 1.181 0.008 1.3866 0.1360 -0.5799 168SOL HW2 504 2.172 1.057 0.111 1.0803 0.7853 0.1522 169SOL OW 505 1.961 2.265 0.301 -0.0073 -0.1743 -0.6525 169SOL HW1 506 1.946 2.328 0.377 -0.7585 -0.0053 -0.9308 169SOL HW2 507 2.014 2.187 0.333 -1.4672 -0.7789 0.3889 170SOL OW 508 2.117 2.139 2.220 0.1599 -0.1277 0.2311 170SOL HW1 509 2.182 2.112 2.149 -0.7262 0.5032 -0.8536 170SOL HW2 510 2.135 2.086 2.303 0.6498 -1.5355 -0.7318 171SOL OW 511 2.144 1.080 0.724 -0.4095 0.1024 -0.3138 171SOL HW1 512 2.182 0.993 0.692 -1.3563 0.1016 -1.4808 171SOL HW2 513 2.136 1.077 0.824 0.7753 -0.6428 -0.2182 172SOL OW 514 1.713 1.394 1.609 0.0343 -0.8308 0.3569 172SOL HW1 515 1.762 1.385 1.695 1.1719 3.0371 0.3175 172SOL HW2 516 1.685 1.489 1.596 -3.3570 -1.9332 -1.9087 173SOL OW 517 1.447 2.016 0.871 -0.4201 0.3854 0.4340 173SOL HW1 518 1.408 2.103 0.901 -1.7820 -0.1880 0.4081 173SOL HW2 519 1.413 1.993 0.780 1.5645 0.8022 -0.4545 174SOL OW 520 2.573 0.159 2.542 -0.3773 0.0491 0.1032 174SOL HW1 521 2.523 0.157 2.629 0.7861 2.5903 0.9206 174SOL HW2 522 2.534 0.229 2.483 1.4059 1.2414 0.2756 175SOL OW 523 2.366 2.277 2.958 -0.3910 -0.4548 -0.4408 175SOL HW1 524 2.455 2.239 2.985 -0.1056 -0.3362 -1.1857 175SOL HW2 525 2.294 2.235 3.013 0.0403 -1.1841 -0.4175 176SOL OW 526 1.208 2.882 0.521 0.2117 -0.6054 0.2235 176SOL HW1 527 1.301 2.845 0.530 0.8011 0.8431 0.3007 176SOL HW2 528 1.201 2.933 0.435 -0.9970 -1.9825 -0.5366 177SOL OW 529 1.174 2.564 1.304 0.2478 -0.2572 -0.0475 177SOL HW1 530 1.081 2.602 1.312 -0.1339 -0.3308 -2.9609 177SOL HW2 531 1.168 2.468 1.276 1.1456 0.0136 -1.2807 178SOL OW 532 2.447 2.552 2.870 0.1478 0.2497 0.8548 178SOL HW1 533 2.401 2.470 2.904 -1.0478 0.8872 0.8567 178SOL HW2 534 2.394 2.633 2.897 -0.2774 0.8686 -1.5465 179SOL OW 535 1.794 1.303 1.371 0.2883 0.2250 -0.0074 179SOL HW1 536 1.743 1.331 1.452 -0.7418 -0.5856 -0.3453 179SOL HW2 537 1.785 1.373 1.300 1.5313 1.1268 0.6889 180SOL OW 538 1.604 1.540 2.785 0.2900 -0.1119 0.3653 180SOL HW1 539 1.685 1.488 2.758 -0.3431 -0.0279 -1.9086 180SOL HW2 540 1.543 1.482 2.839 1.2407 -0.5786 0.9521 181SOL OW 541 2.605 1.858 2.898 0.3280 -0.6889 -0.0725 181SOL HW1 542 2.630 1.829 2.990 2.9549 1.5626 0.0276 181SOL HW2 543 2.647 1.797 2.831 1.5045 -0.1945 0.1976 182SOL OW 544 2.094 1.994 2.437 -0.2458 0.3074 0.3028 182SOL HW1 545 2.027 2.062 2.466 0.2645 0.8953 0.1246 182SOL HW2 546 2.126 1.943 2.517 2.2232 2.8806 1.1184 183SOL OW 547 2.006 0.686 1.756 0.1965 0.0152 0.1534 183SOL HW1 548 1.999 0.624 1.834 1.4475 0.2235 0.4512 183SOL HW2 549 2.019 0.780 1.789 1.6756 -0.0165 -0.2923 184SOL OW 550 2.120 2.892 0.967 1.0886 0.1517 -0.4217 184SOL HW1 551 2.064 2.964 1.008 0.4935 -0.0938 -0.7883 184SOL HW2 552 2.135 2.819 1.034 1.2886 0.3921 -0.2033 185SOL OW 553 1.220 0.062 2.107 0.2017 0.3756 -0.1103 185SOL HW1 554 1.267 0.130 2.162 0.6506 0.2234 -0.2926 185SOL HW2 555 1.241 -0.029 2.142 1.4819 0.2034 -1.2417 186SOL OW 556 2.544 1.932 1.633 -0.0080 0.1321 0.3994 186SOL HW1 557 2.618 1.938 1.700 -0.3083 -1.8388 0.9596 186SOL HW2 558 2.481 2.009 1.646 -1.1479 -1.1868 3.7668 187SOL OW 559 1.526 1.521 0.126 0.6960 -0.6189 0.2231 187SOL HW1 560 1.468 1.483 0.054 1.1914 -1.3681 0.2128 187SOL HW2 561 1.551 1.615 0.102 1.2341 -1.0180 -0.8113 188SOL OW 562 1.531 1.205 1.750 -0.4198 -0.1089 -0.2474 188SOL HW1 563 1.512 1.284 1.808 2.0296 1.5733 -1.5106 188SOL HW2 564 1.559 1.238 1.659 0.2430 -2.4591 -0.9528 189SOL OW 565 1.720 1.220 1.961 -0.8018 -0.1557 -0.5910 189SOL HW1 566 1.764 1.300 1.921 -0.5790 -0.0143 -0.0638 189SOL HW2 567 1.622 1.222 1.940 -0.9329 0.6534 0.0733 190SOL OW 568 1.516 0.647 1.205 -0.6613 0.1982 0.3621 190SOL HW1 569 1.552 0.739 1.188 1.7797 -0.7431 -0.0294 190SOL HW2 570 1.550 0.585 1.134 0.1974 -1.5678 2.2219 191SOL OW 571 2.129 2.303 0.891 0.4431 -0.7413 0.1302 191SOL HW1 572 2.120 2.263 0.800 -1.3519 1.2515 -0.6469 191SOL HW2 573 2.221 2.341 0.901 0.6066 -0.8229 -0.9147 192SOL OW 574 2.625 0.159 2.002 0.4491 -0.5278 0.5020 192SOL HW1 575 2.562 0.090 2.038 -0.4049 0.9966 2.0544 192SOL HW2 576 2.658 0.217 2.076 1.0463 0.8344 -0.7728 193SOL OW 577 2.180 2.958 0.283 -0.3463 0.0870 -0.2881 193SOL HW1 578 2.125 2.914 0.212 1.0874 -0.2663 -1.2066 193SOL HW2 579 2.236 2.890 0.330 1.7443 0.8212 -1.5813 194SOL OW 580 1.691 0.872 0.903 -0.4531 -0.5993 -0.1644 194SOL HW1 581 1.769 0.859 0.965 -0.1812 0.1158 -0.3459 194SOL HW2 582 1.609 0.892 0.956 -0.2080 0.0742 -0.0218 195SOL OW 583 2.040 0.929 1.833 -0.3367 -0.0673 0.2963 195SOL HW1 584 2.039 1.021 1.793 0.3362 0.9125 2.4020 195SOL HW2 585 2.004 0.933 1.926 0.3078 -1.8356 0.6590 196SOL OW 586 1.689 2.198 0.960 -0.3115 0.8349 -0.2500 196SOL HW1 587 1.687 2.134 0.883 -2.2223 1.0750 -0.4397 196SOL HW2 588 1.667 2.150 1.045 -0.0628 0.9215 -0.1350 197SOL OW 589 2.385 2.602 0.679 0.6154 0.3942 -0.1629 197SOL HW1 590 2.363 2.656 0.597 3.3181 0.7808 -0.7407 197SOL HW2 591 2.443 2.525 0.652 0.6397 -0.1034 1.2710 198SOL OW 592 2.723 0.988 2.870 -0.3082 0.1232 -0.2185 198SOL HW1 593 2.790 0.929 2.914 -0.0904 0.3455 -0.2505 198SOL HW2 594 2.631 0.967 2.906 -0.5953 -1.9087 -1.9541 199SOL OW 595 1.671 0.340 1.337 0.0958 -0.0167 -0.0493 199SOL HW1 596 1.688 0.248 1.303 2.9175 0.5527 -0.4268 199SOL HW2 597 1.730 0.405 1.289 -0.7473 1.7894 1.2442 200SOL OW 598 1.944 1.684 2.819 0.0547 0.4192 -0.0018 200SOL HW1 599 1.881 1.761 2.822 -1.1771 -0.5657 2.4207 200SOL HW2 600 1.903 1.606 2.866 1.7955 -1.3206 -1.2208 201SOL OW 601 2.194 0.748 0.302 -0.0518 0.2193 -0.2822 201SOL HW1 602 2.199 0.843 0.271 -0.0898 0.0223 -0.9051 201SOL HW2 603 2.104 0.710 0.280 -0.1023 0.0917 0.1307 202SOL OW 604 1.249 0.005 0.239 -0.0598 -0.4027 -0.1215 202SOL HW1 605 1.307 -0.020 0.162 -0.6927 0.5116 -0.9062 202SOL HW2 606 1.164 0.046 0.206 -1.9391 -3.1378 0.9152 203SOL OW 607 2.648 1.422 0.691 -0.1965 -0.3560 0.0450 203SOL HW1 608 2.705 1.502 0.708 -0.4107 -0.0543 -0.6266 203SOL HW2 609 2.697 1.357 0.634 0.1596 -0.9330 0.9836 204SOL OW 610 1.938 2.095 2.739 0.2018 -0.0362 0.5920 204SOL HW1 611 1.874 2.130 2.807 -0.2473 3.8594 -1.5662 204SOL HW2 612 2.020 2.152 2.737 -0.4042 0.9564 -2.9833 205SOL OW 613 1.476 2.813 0.578 1.2412 0.0224 0.2732 205SOL HW1 614 1.453 2.830 0.674 -2.2877 -4.0696 0.4415 205SOL HW2 615 1.546 2.742 0.573 0.6152 -0.5803 -0.1137 206SOL OW 616 2.083 0.445 0.153 -0.7196 -0.2386 0.2454 206SOL HW1 617 2.160 0.382 0.158 0.2135 0.9499 1.3568 206SOL HW2 618 2.006 0.408 0.205 -1.3953 -1.9947 -1.8283 207SOL OW 619 1.861 2.401 0.875 0.5424 -0.4582 -0.4983 207SOL HW1 620 1.791 2.341 0.916 -0.8146 1.3392 -0.0361 207SOL HW2 621 1.952 2.366 0.896 -0.1663 -1.0704 1.7881 208SOL OW 622 2.077 2.547 0.248 0.4138 -0.2489 -0.1697 208SOL HW1 623 2.073 2.581 0.342 -0.4407 -0.5592 -0.0909 208SOL HW2 624 1.995 2.494 0.228 0.7420 -0.4582 -0.9903 209SOL OW 625 1.552 0.068 1.019 -0.3077 0.8501 -0.1162 209SOL HW1 626 1.517 -0.012 0.969 -0.2552 -0.4016 1.7699 209SOL HW2 627 1.538 0.150 0.963 -1.8674 -0.2341 -1.4277 210SOL OW 628 2.585 2.866 1.282 -0.1148 0.2530 -0.1743 210SOL HW1 629 2.495 2.859 1.326 -0.3958 1.7603 -0.4423 210SOL HW2 630 2.581 2.937 1.211 0.9235 -0.6330 -1.1447 211SOL OW 631 1.815 0.878 2.968 0.0154 -0.4243 -0.5374 211SOL HW1 632 1.894 0.912 2.917 0.1310 -0.3751 -0.3266 211SOL HW2 633 1.758 0.823 2.907 0.0082 -0.1409 -0.7909 212SOL OW 634 1.450 2.169 1.287 -0.0711 0.7286 0.0301 212SOL HW1 635 1.454 2.095 1.353 -2.9365 1.7445 1.4964 212SOL HW2 636 1.513 2.242 1.315 0.6282 0.0871 0.1639 213SOL OW 637 1.871 2.341 2.890 0.2105 0.0760 -0.5926 213SOL HW1 638 1.820 2.424 2.913 -1.4030 -0.7808 -0.9323 213SOL HW2 639 1.900 2.347 2.794 1.2374 0.7992 -0.2483 214SOL OW 640 2.291 0.781 2.375 0.3380 0.2009 -0.3117 214SOL HW1 641 2.332 0.704 2.325 -0.5775 -0.8278 0.4691 214SOL HW2 642 2.291 0.862 2.316 1.6273 -0.2911 -1.0401 215SOL OW 643 1.815 0.333 1.014 -0.2997 -0.0551 0.0333 215SOL HW1 644 1.774 0.263 1.072 -2.4593 0.3713 -0.8802 215SOL HW2 645 1.839 0.413 1.069 0.7253 -0.8679 0.8182 216SOL OW 646 2.092 0.196 2.985 0.0175 0.1023 -0.1271 216SOL HW1 647 2.160 0.218 3.055 0.4834 0.2082 -0.6088 216SOL HW2 648 2.125 0.225 2.896 -0.2873 -0.6193 -0.4880 217SOL OW 649 2.014 0.973 2.812 0.7781 -0.3734 0.5711 217SOL HW1 650 2.067 1.048 2.851 2.6952 -0.7202 -1.2064 217SOL HW2 651 2.000 0.989 2.714 0.3580 -1.8572 0.3667 218SOL OW 652 1.679 0.125 0.481 -0.0170 -0.0967 -0.1221 218SOL HW1 653 1.609 0.156 0.416 -0.1334 -0.3476 -0.1145 218SOL HW2 654 1.753 0.193 0.484 1.7556 -1.6279 -3.1727 219SOL OW 655 1.888 2.461 0.528 -0.0185 0.6748 0.2227 219SOL HW1 656 1.967 2.522 0.519 0.2897 0.1815 -0.4673 219SOL HW2 657 1.871 2.444 0.625 1.1250 0.2763 0.3736 220SOL OW 658 2.128 0.719 1.003 0.3812 -0.9782 0.4660 220SOL HW1 659 2.051 0.766 1.047 -0.4705 -1.2136 -0.7196 220SOL HW2 660 2.214 0.757 1.036 -0.2487 1.7042 -0.7417 221SOL OW 661 2.633 0.435 0.915 0.2783 0.2136 0.0737 221SOL HW1 662 2.693 0.377 0.860 -1.3749 0.2988 -1.9469 221SOL HW2 663 2.578 0.493 0.854 -1.2154 0.7526 1.8578 222SOL OW 664 2.281 2.385 0.337 0.1509 -0.2168 -0.2519 222SOL HW1 665 2.229 2.453 0.285 0.6897 -0.3346 -0.9587 222SOL HW2 666 2.279 2.297 0.289 1.6219 -0.0364 -0.6885 223SOL OW 667 2.600 0.825 0.530 -0.2195 0.1808 0.0037 223SOL HW1 668 2.513 0.787 0.499 1.1081 -3.6479 0.3400 223SOL HW2 669 2.600 0.830 0.630 0.6786 -2.4035 0.2297 224SOL OW 670 2.402 0.644 0.467 -0.5016 0.0517 -0.2186 224SOL HW1 671 2.458 0.604 0.394 0.0637 1.4637 -0.5801 224SOL HW2 672 2.318 0.682 0.429 -1.4631 -1.5020 0.2444 225SOL OW 673 1.835 2.024 1.457 -0.0746 0.4576 0.5346 225SOL HW1 674 1.852 2.060 1.365 -1.4237 1.2427 0.5715 225SOL HW2 675 1.789 2.093 1.512 -2.6308 -1.2228 0.6491 226SOL OW 676 2.572 0.492 0.315 0.0627 -0.1307 -0.2411 226SOL HW1 677 2.582 0.507 0.216 1.8836 -2.3594 -0.4533 226SOL HW2 678 2.646 0.538 0.364 -1.3659 1.7892 0.2640 227SOL OW 679 1.163 2.941 0.769 -0.9525 0.0495 0.2164 227SOL HW1 680 1.090 2.881 0.799 -2.5078 1.3944 -0.7031 227SOL HW2 681 1.182 2.925 0.672 -0.6422 0.3131 0.2313 228SOL OW 682 2.342 0.565 2.957 0.3201 0.3673 -0.1021 228SOL HW1 683 2.372 0.620 2.879 0.6534 -0.7006 -0.7475 228SOL HW2 684 2.271 0.614 3.007 0.5467 1.3376 -0.7077 229SOL OW 685 2.414 0.959 2.901 0.2045 -0.1445 -0.8317 229SOL HW1 686 2.341 0.964 2.970 1.5013 -0.9754 0.6742 229SOL HW2 687 2.391 0.890 2.833 0.1782 -1.4106 0.4171 230SOL OW 688 2.288 0.989 2.198 -0.2366 -0.2664 0.2273 230SOL HW1 689 2.318 1.066 2.142 -1.3413 -0.5904 -0.8647 230SOL HW2 690 2.194 0.965 2.175 -0.2969 -1.2333 1.3448 231SOL OW 691 2.956 2.799 2.572 0.2110 -0.1371 -0.0689 231SOL HW1 692 3.011 2.793 2.489 -1.4009 -0.9176 -1.1216 231SOL HW2 693 2.987 2.730 2.637 0.6750 -0.3675 -0.5286 232SOL OW 694 1.251 0.278 1.385 -0.5227 -0.1966 0.6285 232SOL HW1 695 1.322 0.348 1.382 -0.2556 -0.4913 -0.0302 232SOL HW2 696 1.172 0.308 1.332 -0.2489 -0.5568 0.0016 233SOL OW 697 2.344 1.718 0.925 0.3369 -0.3749 -0.3785 233SOL HW1 698 2.266 1.782 0.919 2.3885 2.2995 -0.6371 233SOL HW2 699 2.378 1.700 0.833 1.3047 0.2261 -0.1478 234SOL OW 700 1.851 1.574 0.058 -0.2849 -0.0846 -0.1195 234SOL HW1 701 1.867 1.481 0.025 -0.1025 -0.0818 -0.0393 234SOL HW2 702 1.870 1.578 0.156 1.4540 0.4498 -0.4473 235SOL OW 703 1.770 2.891 0.445 -0.1486 0.6485 -0.0429 235SOL HW1 704 1.727 2.803 0.466 -1.1266 0.3615 -2.7479 235SOL HW2 705 1.703 2.964 0.460 1.2336 1.3132 4.0743 236SOL OW 706 1.530 1.134 2.725 -0.5885 0.4893 -0.3731 236SOL HW1 707 1.565 1.090 2.642 -2.2197 -3.1918 0.7131 236SOL HW2 708 1.604 1.144 2.791 0.0713 0.6040 -1.1073 237SOL OW 709 2.056 2.200 0.035 0.4990 -0.2048 -0.0305 237SOL HW1 710 2.051 2.251 0.121 -0.7407 0.4575 -0.4660 237SOL HW2 711 2.003 2.248 -0.035 1.8104 -0.5274 -1.2844 238SOL OW 712 2.116 1.022 0.273 -0.2824 0.4570 0.2059 238SOL HW1 713 2.136 1.100 0.333 -1.9079 0.4882 0.7619 238SOL HW2 714 2.017 1.003 0.275 -0.0230 -1.1381 -0.5054 239SOL OW 715 2.324 2.783 2.929 -0.1273 0.3001 -0.6517 239SOL HW1 716 2.304 2.826 2.841 -1.8020 1.0513 0.0299 239SOL HW2 717 2.354 2.853 2.994 -0.6725 0.0827 -0.1497 240SOL OW 718 1.955 1.609 0.838 0.5818 -0.7146 0.0912 240SOL HW1 719 1.872 1.657 0.810 1.7734 1.4470 0.0572 240SOL HW2 720 1.980 1.542 0.768 -2.2618 -3.0802 1.0975 241SOL OW 721 2.346 2.784 0.451 0.2836 0.5007 0.2196 241SOL HW1 722 2.417 2.784 0.380 0.3942 0.2312 0.3336 241SOL HW2 723 2.355 2.867 0.507 1.4342 -0.2531 1.1717 242SOL OW 724 2.761 2.418 1.047 0.6902 -0.4257 -0.3899 242SOL HW1 725 2.697 2.493 1.061 0.6060 -0.2583 -1.5890 242SOL HW2 726 2.850 2.443 1.086 0.6951 0.3441 -0.8721 243SOL OW 727 2.136 0.245 1.167 -0.1538 0.4312 0.1935 243SOL HW1 728 2.148 0.338 1.203 -0.1093 0.2920 0.5357 243SOL HW2 729 2.188 0.181 1.222 -2.5792 -0.2294 1.8598 244SOL OW 730 1.392 0.915 2.741 -0.1417 0.2151 0.5774 244SOL HW1 731 1.294 0.906 2.762 -0.3758 -0.9967 -0.9046 244SOL HW2 732 1.417 1.012 2.742 -1.8312 0.7254 -1.0308 245SOL OW 733 1.674 0.228 1.595 0.4924 0.2966 0.0150 245SOL HW1 734 1.723 0.304 1.638 0.1624 0.2851 0.4195 245SOL HW2 735 1.649 0.253 1.502 0.3475 0.7034 0.1611 246SOL OW 736 1.525 0.081 2.682 -0.4254 -0.3169 0.1318 246SOL HW1 737 1.578 0.138 2.744 0.6703 -1.9481 0.7662 246SOL HW2 738 1.463 0.023 2.735 -0.9588 -0.2816 -0.4441 247SOL OW 739 2.280 0.388 1.972 0.3242 0.1773 0.1824 247SOL HW1 740 2.196 0.428 2.008 0.2351 -1.0304 1.3538 247SOL HW2 741 2.348 0.382 2.045 0.3784 -1.6525 0.0251 248SOL OW 742 1.831 0.141 0.025 0.2196 0.2699 0.3193 248SOL HW1 743 1.920 0.178 -0.005 -0.1816 -0.2622 -1.6634 248SOL HW2 744 1.846 0.054 0.072 0.6658 -0.8716 -1.8140 249SOL OW 745 1.730 0.575 2.912 -0.1857 0.3489 -0.1187 249SOL HW1 746 1.679 0.620 2.838 -0.4550 -2.2159 -1.6147 249SOL HW2 747 1.794 0.509 2.874 1.1800 0.3992 1.9158 250SOL OW 748 2.666 0.003 1.758 0.4263 -0.0176 -0.4683 250SOL HW1 749 2.618 0.056 1.828 -0.5301 1.7397 -2.3514 250SOL HW2 750 2.755 0.046 1.740 0.1217 0.3364 -1.2005 251SOL OW 751 2.774 2.977 2.707 0.1242 0.2596 -0.4875 251SOL HW1 752 2.742 3.048 2.644 -0.3884 -0.4526 -1.0441 251SOL HW2 753 2.836 2.915 2.660 1.6553 1.0940 0.3508 252SOL OW 754 1.865 0.282 0.503 -0.4788 -0.2173 -0.2992 252SOL HW1 755 1.932 0.209 0.516 -1.8069 -1.3903 0.2407 252SOL HW2 756 1.876 0.322 0.412 -0.4062 -1.8306 -1.0241 253SOL OW 757 2.493 0.797 0.865 0.6278 -0.0974 0.1654 253SOL HW1 758 2.462 0.801 0.960 -0.2607 0.5920 -0.1446 253SOL HW2 759 2.480 0.704 0.830 -0.9389 0.1219 0.1050 254SOL OW 760 1.772 2.769 2.437 -0.6052 -0.5456 -0.7991 254SOL HW1 761 1.772 2.861 2.475 -0.2270 -0.8154 -0.1051 254SOL HW2 762 1.815 2.707 2.503 -1.1242 -1.2662 -1.1286 255SOL OW 763 2.596 2.625 1.144 -0.2291 -0.4999 0.0822 255SOL HW1 764 2.553 2.653 1.058 0.8869 -1.0850 -0.6909 255SOL HW2 765 2.625 2.706 1.194 1.6171 -0.1662 -1.4247 256SOL OW 766 2.815 0.203 2.417 -0.3953 -0.1878 0.3650 256SOL HW1 767 2.738 0.187 2.479 0.1375 0.7881 1.3120 256SOL HW2 768 2.899 0.216 2.469 -0.1144 1.6957 -0.4627 257SOL OW 769 2.354 2.662 1.773 -0.2867 0.0385 0.7895 257SOL HW1 770 2.328 2.758 1.761 0.0833 0.3768 2.4807 257SOL HW2 771 2.449 2.649 1.742 -0.1413 0.3453 1.1053 258SOL OW 772 2.429 0.103 2.791 -0.3748 0.0628 -0.3972 258SOL HW1 773 2.354 0.052 2.750 1.4072 -1.3958 -1.9846 258SOL HW2 774 2.466 0.052 2.869 1.4223 -1.2669 -1.9994 259SOL OW 775 2.025 0.639 2.189 -0.2356 -0.1978 0.5611 259SOL HW1 776 2.058 0.557 2.236 -1.7658 -1.2114 -0.0484 259SOL HW2 777 1.944 0.674 2.236 -0.1496 0.4187 0.2643 260SOL OW 778 1.463 0.197 1.801 -0.5008 -0.0911 0.2640 260SOL HW1 779 1.554 0.214 1.763 -0.8538 1.7870 0.1625 260SOL HW2 780 1.447 0.259 1.878 -2.3273 0.8730 -0.8243 261SOL OW 781 1.479 0.756 1.918 -0.2823 -0.5911 0.6135 261SOL HW1 782 1.477 0.854 1.936 0.0151 -0.8640 2.2714 261SOL HW2 783 1.520 0.739 1.828 -1.5962 0.8427 -0.3107 262SOL OW 784 2.004 2.869 2.117 0.5759 -0.1207 -0.0173 262SOL HW1 785 2.001 2.783 2.168 0.5286 -0.1697 -0.1037 262SOL HW2 786 1.998 2.850 2.019 2.2803 -0.1551 -0.1454 263SOL OW 787 2.376 2.969 0.868 0.5832 0.2452 0.0098 263SOL HW1 788 2.399 3.056 0.911 3.8448 -0.9648 1.0818 263SOL HW2 789 2.290 2.934 0.906 0.2947 2.0189 1.0898 264SOL OW 790 1.699 0.225 2.841 -0.2252 -0.1002 0.4879 264SOL HW1 791 1.767 0.192 2.906 1.7000 2.2184 -0.2326 264SOL HW2 792 1.741 0.289 2.777 -3.0445 1.3250 -0.1236 265SOL OW 793 2.011 0.357 1.644 -0.3250 -0.2401 0.0958 265SOL HW1 794 2.006 0.290 1.570 2.2803 -2.3705 1.6589 265SOL HW2 795 2.039 0.446 1.606 0.8442 -1.2367 -1.5278 266SOL OW 796 2.115 0.462 2.591 0.6272 -0.3804 -0.2148 266SOL HW1 797 2.096 0.557 2.616 0.4716 0.4331 -3.0907 266SOL HW2 798 2.166 0.418 2.665 1.4870 2.1715 0.8377 267SOL OW 799 1.412 0.378 2.013 -0.4139 -0.4936 0.0352 267SOL HW1 800 1.358 0.462 2.017 0.3479 0.0283 -0.5695 267SOL HW2 801 1.373 0.311 2.077 -1.1895 0.2136 0.3211 268SOL OW 802 1.412 0.213 2.253 -0.2662 -0.1772 -0.2741 268SOL HW1 803 1.415 0.156 2.335 0.7437 2.3293 1.5918 268SOL HW2 804 1.503 0.217 2.211 0.0376 1.1043 0.4504 269SOL OW 805 1.511 2.753 1.999 0.1140 -0.1230 -0.7490 269SOL HW1 806 1.490 2.655 2.007 0.1547 -0.0852 -0.1326 269SOL HW2 807 1.588 2.775 2.058 -1.5458 0.7860 1.2031 270SOL OW 808 1.672 0.434 1.936 0.1223 -0.4927 -0.5670 270SOL HW1 809 1.675 0.460 1.839 0.0649 1.7753 -0.0221 270SOL HW2 810 1.577 0.434 1.967 0.2923 2.1851 0.2383 271SOL OW 811 2.103 0.500 0.852 1.0031 -0.4449 -0.3086 271SOL HW1 812 2.179 0.435 0.847 2.0545 0.6368 0.9004 271SOL HW2 813 2.130 0.578 0.908 -1.2094 -0.2914 0.6467 272SOL OW 814 2.692 2.811 1.515 0.0711 0.6036 0.5892 272SOL HW1 815 2.659 2.849 1.428 0.7773 0.5243 0.2805 272SOL HW2 816 2.671 2.874 1.589 1.2165 1.6260 0.0813 273SOL OW 817 1.623 2.737 1.285 0.6322 0.8152 -0.0663 273SOL HW1 818 1.722 2.753 1.286 1.0633 -1.0174 -2.8535 273SOL HW2 819 1.582 2.788 1.209 -0.5883 1.3916 0.9368 274SOL OW 820 1.650 1.005 2.490 -0.4069 0.0912 -0.1048 274SOL HW1 821 1.582 0.969 2.426 1.3544 -1.6997 -1.0510 274SOL HW2 822 1.741 1.001 2.449 0.2880 3.0833 0.8573 275SOL OW 823 2.354 0.766 2.716 0.2984 0.1645 0.1215 275SOL HW1 824 2.380 0.758 2.619 -0.8671 -1.2247 -0.1248 275SOL HW2 825 2.254 0.769 2.722 0.2195 -2.5039 1.3933 276SOL OW 826 1.781 0.782 0.640 0.5223 -0.6774 -1.0715 276SOL HW1 827 1.751 0.825 0.725 2.4586 -0.0509 -0.6391 276SOL HW2 828 1.714 0.714 0.611 -0.6372 -0.2355 0.4377 277SOL OW 829 1.562 0.687 2.419 0.0255 0.1260 0.0441 277SOL HW1 830 1.510 0.611 2.380 -1.1224 0.9988 -0.1960 277SOL HW2 831 1.559 0.682 2.519 2.0337 -1.4901 0.0770 278SOL OW 832 1.685 2.588 0.954 0.0999 0.2802 -0.0463 278SOL HW1 833 1.748 2.527 0.907 -1.0469 0.0714 -1.3777 278SOL HW2 834 1.725 2.679 0.962 1.2083 -0.2408 0.6157 279SOL OW 835 2.772 0.009 2.975 0.1715 0.2087 0.0085 279SOL HW1 836 2.769 0.109 2.974 -0.8807 0.1821 -0.1728 279SOL HW2 837 2.794 -0.024 2.883 1.9529 0.2876 0.3654 280SOL OW 838 2.074 0.165 1.468 -0.0522 -0.4846 -0.4046 280SOL HW1 839 2.006 0.092 1.479 0.0991 -0.6572 -0.6145 280SOL HW2 840 2.129 0.147 1.387 1.6812 -1.5258 0.9291 281SOL OW 841 2.281 2.912 1.771 -0.0641 0.4423 -0.2659 281SOL HW1 842 2.244 2.980 1.834 0.6979 2.1928 -1.6398 281SOL HW2 843 2.314 2.957 1.688 -1.6273 -1.7937 -2.2662 282SOL OW 844 1.913 2.802 1.327 -0.0344 0.5711 0.5784 282SOL HW1 845 1.905 2.828 1.423 2.2957 0.1119 0.9676 282SOL HW2 846 1.974 2.866 1.280 -0.9092 0.6183 -0.5252 283SOL OW 847 2.556 0.998 0.149 -0.5109 -0.2651 -0.1158 283SOL HW1 848 2.483 0.966 0.089 0.3031 -0.4570 -1.0433 283SOL HW2 849 2.626 0.927 0.157 0.3163 0.4769 -0.5115 284SOL OW 850 2.638 2.550 1.612 -0.1219 0.1650 -0.2973 284SOL HW1 851 2.667 2.641 1.584 0.2966 0.5433 1.2815 284SOL HW2 852 2.607 2.499 1.532 -0.3572 1.6808 -1.2147 285SOL OW 853 1.676 1.486 0.581 0.1233 0.3682 0.6644 285SOL HW1 854 1.666 1.403 0.636 -1.7405 0.5973 0.7569 285SOL HW2 855 1.686 1.460 0.485 -1.5480 -0.0026 0.5529 286SOL OW 856 1.285 2.962 1.298 -0.1522 0.0218 -0.1984 286SOL HW1 857 1.246 2.919 1.380 2.1988 -0.6098 0.6600 286SOL HW2 858 1.318 3.053 1.321 -0.6647 0.3663 -0.7970 287SOL OW 859 2.388 2.624 2.606 0.8881 0.2516 -0.7072 287SOL HW1 860 2.477 2.638 2.563 1.0562 0.2062 -0.3796 287SOL HW2 861 2.401 2.587 2.698 0.5183 -0.1290 -0.8040 288SOL OW 862 2.015 1.481 2.250 0.2297 0.4647 -0.3929 288SOL HW1 863 1.959 1.508 2.172 0.0394 -1.1084 -0.8229 288SOL HW2 864 1.959 1.486 2.333 -0.3784 -0.4867 -0.7333 289SOL OW 865 1.629 1.741 2.250 0.8242 0.6482 -0.4544 289SOL HW1 866 1.625 1.700 2.342 1.7864 1.3150 -0.0927 289SOL HW2 867 1.583 1.681 2.185 0.6805 -0.1502 0.3538 290SOL OW 868 2.254 0.053 2.301 0.5770 -0.5366 -0.3240 290SOL HW1 869 2.243 0.003 2.387 -0.6438 -0.1723 -0.2559 290SOL HW2 870 2.179 0.030 2.239 1.4589 -0.8171 -1.3233 291SOL OW 871 2.408 0.287 2.318 -0.3837 0.2527 0.4869 291SOL HW1 872 2.375 0.193 2.309 0.0605 -0.0112 1.5411 291SOL HW2 873 2.330 0.350 2.316 -0.6566 -0.0948 -0.5710 292SOL OW 874 1.913 1.055 2.383 -0.2067 -0.1744 -0.9510 292SOL HW1 875 1.966 1.133 2.352 -0.8089 1.2226 1.3009 292SOL HW2 876 1.966 1.003 2.450 -0.4192 -0.7540 -1.2250 293SOL OW 877 1.726 0.058 0.731 0.6558 -0.3761 0.0492 293SOL HW1 878 1.654 0.116 0.769 -0.3229 -1.2660 -0.4201 293SOL HW2 879 1.724 0.062 0.632 -1.1210 -3.1345 -0.1262 294SOL OW 880 2.711 2.391 0.055 -0.0960 -0.1530 -0.2427 294SOL HW1 881 2.711 2.454 -0.022 1.1354 0.2333 0.0481 294SOL HW2 882 2.657 2.310 0.033 0.1690 -0.0066 -1.4734 295SOL OW 883 2.310 0.339 0.798 0.0598 -0.0010 -0.1696 295SOL HW1 884 2.248 0.287 0.739 -1.7506 0.6408 1.0649 295SOL HW2 885 2.335 0.284 0.877 0.2600 0.0878 -0.1709 296SOL OW 886 2.655 2.723 2.863 0.1499 0.2973 0.3272 296SOL HW1 887 2.585 2.652 2.858 2.3708 -2.2596 2.0062 296SOL HW2 888 2.652 2.780 2.781 -1.3276 -2.2111 -1.4893 297SOL OW 889 2.074 1.215 2.253 -1.0609 0.0494 0.0277 297SOL HW1 890 2.142 1.178 2.190 0.8856 -0.6254 2.3580 297SOL HW2 891 2.057 1.311 2.231 -0.3583 -0.1258 -1.4101 298SOL OW 892 0.934 2.688 1.331 -0.3600 0.2801 -0.1421 298SOL HW1 893 0.889 2.703 1.243 -1.6156 -1.0069 0.2529 298SOL HW2 894 0.906 2.759 1.395 1.6988 2.1090 -1.1288 299SOL OW 895 2.126 2.121 1.361 0.2743 -0.0656 0.1369 299SOL HW1 896 2.120 2.021 1.360 1.1932 -0.1245 -0.1496 299SOL HW2 897 2.214 2.150 1.324 -0.3435 0.8861 -0.6517 300SOL OW 898 2.595 2.146 0.007 0.1177 -0.2314 -0.0153 300SOL HW1 899 2.615 2.079 -0.065 -0.0523 -0.4476 0.1342 300SOL HW2 900 2.567 2.097 0.090 0.3194 0.0164 0.1982 301SOL OW 901 2.344 1.867 2.889 0.1815 0.3043 0.6130 301SOL HW1 902 2.435 1.836 2.862 -0.6430 -1.7857 0.0306 301SOL HW2 903 2.303 1.919 2.814 0.3276 -0.0689 0.2668 302SOL OW 904 1.505 1.324 2.925 0.4232 0.3359 0.3305 302SOL HW1 905 1.559 1.270 2.989 -1.9978 -1.9812 0.6030 302SOL HW2 906 1.477 1.265 2.848 0.1761 2.0657 -0.9598 303SOL OW 907 2.401 0.935 1.398 0.0026 0.0032 0.2442 303SOL HW1 908 2.308 0.932 1.435 -0.1718 1.0468 -0.0758 303SOL HW2 909 2.451 0.854 1.427 -0.6003 0.0621 1.5181 304SOL OW 910 2.482 1.459 2.700 -0.1047 -0.5456 -0.1978 304SOL HW1 911 2.471 1.494 2.793 -1.9868 0.6794 -0.8310 304SOL HW2 912 2.450 1.364 2.695 0.6925 -0.8605 0.5397 305SOL OW 913 2.147 0.143 0.675 0.3122 0.2470 0.0217 305SOL HW1 914 2.091 0.096 0.607 0.3539 -0.0910 0.2180 305SOL HW2 915 2.093 0.159 0.758 0.4528 0.0739 0.1478 306SOL OW 916 2.008 2.526 1.296 -0.5724 0.1595 0.2336 306SOL HW1 917 2.015 2.625 1.291 1.6276 0.0358 -0.5486 306SOL HW2 918 1.927 2.495 1.246 0.9888 1.3709 -3.3865 307SOL OW 919 2.183 0.090 1.926 -0.9951 0.1236 -0.4151 307SOL HW1 920 2.244 0.169 1.923 -1.4750 0.6746 1.9669 307SOL HW2 921 2.103 0.108 1.869 -1.7466 2.0114 1.1167 308SOL OW 922 1.691 2.198 1.954 -0.0868 0.4738 -0.5034 308SOL HW1 923 1.777 2.232 1.992 -0.1108 0.2445 -0.2386 308SOL HW2 924 1.670 2.108 1.993 -0.0208 0.1493 -1.2004 309SOL OW 925 2.581 0.623 1.795 -0.4020 -0.3760 0.1365 309SOL HW1 926 2.646 0.578 1.856 -0.3545 -0.5128 -0.0145 309SOL HW2 927 2.531 0.694 1.846 0.9498 0.8049 -0.1066 310SOL OW 928 2.391 0.776 1.148 0.5734 -0.2396 0.1060 310SOL HW1 929 2.340 0.842 1.204 -0.0407 0.5437 -1.3318 310SOL HW2 930 2.438 0.711 1.208 1.2747 1.5503 1.5736 311SOL OW 931 2.344 1.813 1.862 -0.1023 -0.1421 0.3819 311SOL HW1 932 2.343 1.734 1.923 -2.5480 -0.1979 0.3731 311SOL HW2 933 2.355 1.897 1.915 -0.8907 -0.2791 0.7663 312SOL OW 934 1.726 2.472 1.574 -0.4286 0.1687 0.3773 312SOL HW1 935 1.819 2.498 1.600 0.3531 -0.6960 -1.4125 312SOL HW2 936 1.668 2.554 1.574 0.7680 1.0401 -0.2560 313SOL OW 937 2.683 0.481 1.987 -0.4537 0.0933 -0.0842 313SOL HW1 938 2.629 0.399 1.969 -0.1913 -0.3613 1.1321 313SOL HW2 939 2.729 0.473 2.076 0.5076 1.0588 -0.4619 314SOL OW 940 2.840 2.044 0.676 0.0413 -0.0210 -0.1788 314SOL HW1 941 2.757 1.993 0.695 0.0218 -0.3733 -1.1469 314SOL HW2 942 2.825 2.141 0.696 -0.1032 -0.2874 1.1092 315SOL OW 943 1.705 1.242 0.706 -0.4315 0.1091 -0.0318 315SOL HW1 944 1.804 1.257 0.716 -0.3884 -0.0476 -0.2090 315SOL HW2 945 1.690 1.158 0.654 -0.6552 0.3042 -0.2861 316SOL OW 946 1.817 1.038 1.481 -0.0194 -0.3322 0.5711 316SOL HW1 947 1.817 1.138 1.472 -1.5121 -0.3351 0.2491 316SOL HW2 948 1.798 1.013 1.576 0.8560 -0.3234 0.7573 317SOL OW 949 1.947 0.161 0.855 0.2731 0.4840 -0.0795 317SOL HW1 950 1.920 0.224 0.928 -0.3279 0.1052 0.0313 317SOL HW2 951 1.868 0.139 0.798 0.8588 1.2090 -1.1941 318SOL OW 952 2.287 1.465 2.244 0.0214 0.1088 0.1543 318SOL HW1 953 2.187 1.466 2.245 0.0312 1.2548 0.6465 318SOL HW2 954 2.323 1.516 2.322 0.9902 1.3153 -1.0317 319SOL OW 955 2.275 1.597 2.492 -0.0325 -0.7715 -0.9140 319SOL HW1 956 2.245 1.687 2.525 0.1836 -0.5288 -1.3767 319SOL HW2 957 2.340 1.559 2.558 2.5879 0.9375 -2.3264 320SOL OW 958 2.280 0.158 1.622 -0.2936 0.3287 -0.2558 320SOL HW1 959 2.195 0.158 1.569 -1.5025 3.4524 1.4353 320SOL HW2 960 2.302 0.251 1.651 0.4697 -1.0069 4.2927 321SOL OW 961 2.191 1.571 1.731 -0.2332 0.1228 0.1659 321SOL HW1 962 2.158 1.663 1.708 -1.1342 0.0537 1.1129 321SOL HW2 963 2.239 1.574 1.819 1.9021 0.1153 -0.9083 322SOL OW 964 1.736 2.917 1.794 -0.0824 0.7160 0.5610 322SOL HW1 965 1.640 2.890 1.785 -0.5397 2.5408 -0.5787 322SOL HW2 966 1.747 2.974 1.876 0.0777 0.3520 0.7953 323SOL OW 967 2.278 0.855 0.688 0.3519 0.1990 0.5509 323SOL HW1 968 2.352 0.815 0.742 -0.4359 -1.1320 0.6812 323SOL HW2 969 2.202 0.790 0.682 0.7464 -0.1182 -2.8952 324SOL OW 970 2.507 1.915 1.008 0.3078 -0.1093 0.1186 324SOL HW1 971 2.457 1.831 0.990 0.7331 -0.0045 -1.7548 324SOL HW2 972 2.477 1.954 1.095 -1.6119 -0.9240 -0.1432 325SOL OW 973 2.265 2.443 1.885 0.0975 -0.2649 -0.2130 325SOL HW1 974 2.315 2.513 1.835 -0.9669 0.7538 0.0849 325SOL HW2 975 2.329 2.383 1.932 1.0443 0.9888 0.1610 326SOL OW 976 2.522 0.576 1.296 -0.9221 0.6383 -0.5362 326SOL HW1 977 2.465 0.495 1.313 -2.4546 1.9113 0.8434 326SOL HW2 978 2.610 0.548 1.259 -0.5940 -1.8455 1.7980 327SOL OW 979 1.702 2.890 2.920 0.3380 -0.1394 0.5553 327SOL HW1 980 1.608 2.904 2.888 0.5240 1.0221 0.4941 327SOL HW2 981 1.706 2.900 3.019 0.5100 0.4776 0.4890 328SOL OW 982 1.714 2.292 0.212 -0.4695 -0.0470 -0.2834 328SOL HW1 983 1.717 2.226 0.136 -0.8043 1.2183 -1.4232 328SOL HW2 984 1.805 2.302 0.250 -0.4370 -1.2658 -0.0052 329SOL OW 985 1.805 0.735 2.320 -0.2142 0.0601 0.2848 329SOL HW1 986 1.727 0.706 2.374 0.6923 2.5490 3.2072 329SOL HW2 987 1.783 0.821 2.272 0.0203 -0.4647 -0.8050 330SOL OW 988 2.292 1.340 1.376 -0.5172 0.1289 0.4091 330SOL HW1 989 2.307 1.426 1.425 -0.4286 -0.3757 1.2825 330SOL HW2 990 2.347 1.339 1.293 0.4841 0.3830 1.0477 331SOL OW 991 1.443 1.385 1.925 0.0822 -0.3178 -0.2114 331SOL HW1 992 1.485 1.433 2.002 0.6480 0.9620 -1.2774 331SOL HW2 993 1.343 1.392 1.932 0.1453 1.0752 -0.3466 332SOL OW 994 2.728 0.465 1.180 0.3009 -0.8065 0.0684 332SOL HW1 995 2.813 0.517 1.167 -0.9145 1.5457 1.0053 332SOL HW2 996 2.686 0.448 1.091 1.1717 -0.9998 -0.3209 333SOL OW 997 1.998 0.036 0.474 -0.4796 0.1453 0.7178 333SOL HW1 998 2.051 0.015 0.392 -3.5348 2.1311 -2.0151 333SOL HW2 999 1.908 -0.009 0.468 -0.6636 0.0543 3.1909 334SOL OW 1000 2.111 2.779 1.558 0.2853 0.5382 -0.3694 334SOL HW1 1001 2.054 2.711 1.605 -0.4972 -0.0061 -2.0488 334SOL HW2 1002 2.156 2.837 1.626 -1.2445 0.1507 1.0313 335SOL OW 1003 2.096 1.240 2.780 0.3756 0.8359 -0.5017 335SOL HW1 1004 2.184 1.266 2.820 1.3102 -0.2825 -1.7115 335SOL HW2 1005 2.098 1.258 2.682 -0.7133 0.6859 -0.5606 336SOL OW 1006 1.870 0.003 1.545 0.2826 0.3655 0.0760 336SOL HW1 1007 1.846 -0.004 1.642 -1.0836 2.1351 -0.0787 336SOL HW2 1008 1.786 0.012 1.491 1.0389 -0.5081 -1.2694 337SOL OW 1009 2.732 1.633 0.335 0.0765 -0.0996 0.2101 337SOL HW1 1010 2.734 1.533 0.333 -1.7683 -0.2075 1.3784 337SOL HW2 1011 2.819 1.669 0.299 1.2322 -2.1104 0.8300 338SOL OW 1012 1.957 0.464 1.995 -0.3698 0.3425 0.2284 338SOL HW1 1013 1.981 0.523 2.073 0.5879 1.0504 -0.5824 338SOL HW2 1014 1.858 0.470 1.979 -0.3467 1.4216 0.4136 339SOL OW 1015 2.210 2.259 1.561 -0.1550 -0.1369 -0.2540 339SOL HW1 1016 2.211 2.353 1.528 -0.7987 -0.0354 0.0072 339SOL HW2 1017 2.174 2.199 1.490 0.8058 -0.2790 -0.6373 340SOL OW 1018 1.261 2.752 1.112 -0.0621 -0.1000 -0.2738 340SOL HW1 1019 1.247 2.681 1.181 -0.6292 0.4759 0.2122 340SOL HW2 1020 1.273 2.841 1.157 -0.2862 0.2581 -0.9084 341SOL OW 1021 2.306 1.621 1.167 -0.3172 0.2997 -0.5064 341SOL HW1 1022 2.316 1.654 1.073 -2.0804 -1.6556 -1.4510 341SOL HW2 1023 2.330 1.694 1.230 -0.0351 1.9857 -2.4521 342SOL OW 1024 2.040 2.661 2.325 -0.8164 -0.0328 0.1647 342SOL HW1 1025 2.088 2.577 2.298 1.7631 1.3717 0.0359 342SOL HW2 1026 1.956 2.637 2.373 -1.6122 -2.6582 -2.2230 343SOL OW 1027 1.897 2.713 1.909 -0.9416 0.1184 -0.2737 343SOL HW1 1028 1.835 2.644 1.947 0.4170 -0.6195 0.6790 343SOL HW2 1029 1.845 2.796 1.887 -2.1526 -0.2060 1.1759 344SOL OW 1030 1.484 1.956 1.460 -0.1395 0.5583 -0.1062 344SOL HW1 1031 1.571 1.906 1.453 0.3919 1.4287 0.1510 344SOL HW2 1032 1.453 1.954 1.555 -0.2202 0.5494 -0.1331 345SOL OW 1033 1.571 1.962 1.129 0.2581 0.4659 0.0123 345SOL HW1 1034 1.521 1.979 1.044 -0.1881 0.3297 0.2428 345SOL HW2 1035 1.530 2.016 1.203 -0.1036 -0.3003 0.3863 346SOL OW 1036 2.368 3.013 0.595 0.2185 -0.2051 -0.5942 346SOL HW1 1037 2.379 2.974 0.686 -0.4286 0.8041 -0.0674 346SOL HW2 1038 2.286 3.070 0.592 2.0045 2.5182 -0.7941 347SOL OW 1039 1.927 1.909 1.136 -0.4169 0.0326 0.2446 347SOL HW1 1040 1.869 1.836 1.099 0.2956 0.5702 -2.0747 347SOL HW2 1041 1.873 1.992 1.148 -0.3660 0.2363 -0.9024 348SOL OW 1042 1.448 0.909 2.300 -0.1294 0.1612 -0.1304 348SOL HW1 1043 1.363 0.888 2.252 -0.2490 -0.2776 0.2642 348SOL HW2 1044 1.488 0.825 2.335 1.3152 0.1630 -1.6720 349SOL OW 1045 1.988 2.761 0.736 0.5658 0.2735 -0.4322 349SOL HW1 1046 2.058 2.784 0.804 -0.3112 -2.1599 1.4588 349SOL HW2 1047 1.898 2.785 0.773 -0.1109 -3.0491 0.3458 350SOL OW 1048 2.380 0.193 1.014 0.5191 -0.2272 0.0551 350SOL HW1 1049 2.457 0.212 1.075 -0.4798 -2.8391 2.3399 350SOL HW2 1050 2.297 0.237 1.050 0.0835 -1.1183 0.1792 351SOL OW 1051 2.373 1.988 1.267 0.2569 0.7285 1.0586 351SOL HW1 1052 2.283 1.944 1.263 0.8023 -0.5118 1.8388 351SOL HW2 1053 2.362 2.087 1.264 -1.3403 0.7393 3.8782 352SOL OW 1054 2.751 2.792 0.079 -0.5944 -0.2763 -0.3550 352SOL HW1 1055 2.750 2.884 0.039 -4.2475 -0.0445 -0.1000 352SOL HW2 1056 2.744 2.724 0.007 -1.0685 -0.1613 -0.4233 353SOL OW 1057 1.401 2.522 0.935 -0.6081 0.4794 -0.3063 353SOL HW1 1058 1.353 2.549 1.019 1.3015 0.3692 0.8839 353SOL HW2 1059 1.486 2.574 0.927 0.6164 -1.4778 -0.6999 354SOL OW 1060 1.450 0.182 0.299 0.1924 0.1059 -0.0950 354SOL HW1 1061 1.385 0.106 0.303 -0.6076 0.8115 0.8830 354SOL HW2 1062 1.434 0.236 0.217 0.2071 -0.2987 -0.3636 355SOL OW 1063 2.695 1.256 2.872 -0.4658 0.1745 0.0932 355SOL HW1 1064 2.709 1.158 2.858 -1.0194 0.1830 -0.5398 355SOL HW2 1065 2.642 1.294 2.796 -0.7717 0.8519 0.6315 356SOL OW 1066 1.841 1.612 2.459 -0.6781 -0.5859 0.0590 356SOL HW1 1067 1.863 1.627 2.555 0.3318 -0.8649 -0.1197 356SOL HW2 1068 1.884 1.683 2.403 0.4950 -1.6039 -0.3725 357SOL OW 1069 2.410 1.700 0.154 -0.8857 -0.7181 0.7005 357SOL HW1 1070 2.471 1.628 0.121 -0.2343 -0.5911 1.5781 357SOL HW2 1071 2.329 1.706 0.095 1.0584 0.8175 -2.0140 358SOL OW 1072 2.219 1.442 0.857 0.4316 -0.2035 0.1544 358SOL HW1 1073 2.299 1.382 0.856 0.5228 -0.0942 -1.3958 358SOL HW2 1074 2.247 1.537 0.848 0.1914 -0.0284 1.0837 359SOL OW 1075 1.787 3.008 2.538 0.4057 -0.5417 0.1514 359SOL HW1 1076 1.853 3.027 2.465 -0.7898 -0.8762 -1.0751 359SOL HW2 1077 1.735 3.091 2.558 0.7447 -0.4469 0.6321 360SOL OW 1078 1.229 0.022 1.768 -0.7415 -0.0880 -0.1922 360SOL HW1 1079 1.230 0.018 1.868 -0.5192 0.3683 -0.1737 360SOL HW2 1080 1.245 0.116 1.739 -1.5476 -0.0804 -0.6443 361SOL OW 1081 2.780 1.676 0.670 0.0077 0.0755 -0.0888 361SOL HW1 1082 2.711 1.742 0.701 1.9245 2.4643 -0.5941 361SOL HW2 1083 2.852 1.724 0.620 2.1842 -2.2498 0.5915 362SOL OW 1084 2.326 1.557 1.500 -0.2367 -0.4799 0.5388 362SOL HW1 1085 2.381 1.635 1.470 0.1163 -0.6307 0.7903 362SOL HW2 1086 2.290 1.574 1.591 0.9680 -1.1718 1.1674 363SOL OW 1087 2.092 1.886 2.715 0.1346 0.3689 -0.7265 363SOL HW1 1088 2.049 1.800 2.743 1.2842 -0.0608 -0.2024 363SOL HW2 1089 2.032 1.962 2.738 -0.3370 -0.2044 -0.0118 364SOL OW 1090 2.705 1.650 2.740 0.4593 -0.0944 0.4684 364SOL HW1 1091 2.637 1.603 2.683 0.9737 0.8938 -1.0127 364SOL HW2 1092 2.787 1.593 2.748 0.1873 -0.4603 0.6503 365SOL OW 1093 1.510 1.988 1.814 -0.1329 -0.3793 0.0964 365SOL HW1 1094 1.425 2.010 1.862 0.0179 0.4632 0.0013 365SOL HW2 1095 1.554 2.073 1.785 1.1155 -0.7631 0.7890 366SOL OW 1096 2.023 0.627 2.947 0.1345 0.2318 0.5383 366SOL HW1 1097 2.054 0.559 3.013 0.6772 1.6055 1.7551 366SOL HW2 1098 1.931 0.658 2.971 -0.7484 -1.1050 -0.8907 367SOL OW 1099 2.045 2.695 0.490 0.3136 -0.1829 0.1149 367SOL HW1 1100 2.139 2.728 0.489 0.1565 0.2601 -0.4897 367SOL HW2 1101 1.999 2.726 0.573 0.1781 1.1109 -0.4212 368SOL OW 1102 2.445 0.566 0.734 0.1185 0.0880 0.0122 368SOL HW1 1103 2.455 0.569 0.634 -2.3144 0.2354 -0.2901 368SOL HW2 1104 2.389 0.487 0.759 0.9340 -0.1044 1.3085 369SOL OW 1105 1.605 0.541 0.580 0.2720 -0.1665 0.1407 369SOL HW1 1106 1.681 0.497 0.628 0.1731 -0.8191 -0.2868 369SOL HW2 1107 1.529 0.477 0.573 -0.4254 0.5695 0.7989 370SOL OW 1108 2.076 2.720 0.040 0.3676 -0.1562 0.1907 370SOL HW1 1109 2.144 2.728 -0.033 0.5944 -0.3243 0.3826 370SOL HW2 1110 2.109 2.657 0.110 -0.0357 -0.3237 0.2326 371SOL OW 1111 1.980 0.597 0.407 0.8723 -0.1055 -0.7099 371SOL HW1 1112 2.067 0.548 0.397 1.3207 0.4058 0.4152 371SOL HW2 1113 1.972 0.630 0.501 0.1657 1.1861 -1.1993 372SOL OW 1114 1.788 2.435 1.167 0.3728 -0.2165 -0.3888 372SOL HW1 1115 1.718 2.433 1.238 0.9619 -0.5892 0.1863 372SOL HW2 1116 1.759 2.499 1.095 -0.3890 -0.0957 0.0063 373SOL OW 1117 1.635 1.025 0.520 0.0729 0.5891 -0.1901 373SOL HW1 1118 1.555 0.981 0.561 0.8543 -1.6744 -0.9159 373SOL HW2 1119 1.715 0.966 0.532 1.3871 2.2208 -0.5605 374SOL OW 1120 1.734 2.764 2.187 0.4152 -0.1771 0.5545 374SOL HW1 1121 1.737 2.771 2.286 0.5482 -1.0768 0.6279 374SOL HW2 1122 1.749 2.668 2.160 -0.2870 -0.0601 -0.3018 375SOL OW 1123 2.253 0.351 2.812 0.5095 0.0801 -0.6480 375SOL HW1 1124 2.272 0.421 2.880 -2.5636 -0.2027 0.6647 375SOL HW2 1125 2.326 0.282 2.814 1.8274 1.4435 0.4453 376SOL OW 1126 1.677 1.646 0.828 -0.2090 0.6956 -0.3796 376SOL HW1 1127 1.647 1.727 0.778 0.0601 1.0356 0.0029 376SOL HW2 1128 1.690 1.570 0.765 -2.0397 0.4800 -0.5387 377SOL OW 1129 2.449 1.290 0.842 0.4833 0.1317 0.1120 377SOL HW1 1130 2.514 1.346 0.791 1.3119 0.7299 1.7633 377SOL HW2 1131 2.426 1.209 0.788 0.2430 1.3936 -1.7745 378SOL OW 1132 1.420 2.603 1.418 0.3291 0.4675 0.8140 378SOL HW1 1133 1.469 2.660 1.352 0.2222 -0.8768 -0.4730 378SOL HW2 1134 1.325 2.592 1.388 0.6288 -1.2876 0.3965 379SOL OW 1135 2.604 2.683 2.480 -0.0824 0.5017 -0.3117 379SOL HW1 1136 2.702 2.676 2.500 0.0654 -0.5380 -1.2715 379SOL HW2 1137 2.588 2.762 2.421 0.3028 0.2686 -0.7458 380SOL OW 1138 2.180 2.649 1.102 -0.4455 0.0304 -0.2109 380SOL HW1 1139 2.135 2.566 1.137 -1.5764 1.0277 0.7641 380SOL HW2 1140 2.232 2.625 1.020 -1.1461 -1.5556 -0.2449 381SOL OW 1141 2.547 2.221 0.667 -0.6635 0.5389 0.0547 381SOL HW1 1142 2.532 2.251 0.761 0.3495 2.0571 -0.2352 381SOL HW2 1143 2.527 2.296 0.604 -1.9530 -0.6449 -1.0246 382SOL OW 1144 2.250 2.811 2.458 0.8614 -0.4365 -0.4451 382SOL HW1 1145 2.307 2.740 2.498 1.0808 -0.0817 -0.1224 382SOL HW2 1146 2.177 2.769 2.404 0.2134 -0.9456 0.7990 383SOL OW 1147 1.777 0.984 2.182 0.1192 -0.3513 0.1255 383SOL HW1 1148 1.803 1.040 2.261 1.6370 -0.1804 -0.4690 383SOL HW2 1149 1.726 1.040 2.117 0.8696 0.1177 -0.0653 384SOL OW 1150 2.555 0.249 1.262 0.3140 0.2680 0.0042 384SOL HW1 1151 2.582 0.196 1.342 0.7087 0.3101 -0.0960 384SOL HW2 1152 2.636 0.297 1.226 0.3636 -0.5600 -1.0345 385SOL OW 1153 1.576 0.283 0.824 -0.8686 -0.0696 -0.2885 385SOL HW1 1154 1.659 0.333 0.849 -0.8080 -0.4078 0.1879 385SOL HW2 1155 1.528 0.334 0.752 -0.3958 0.2679 -0.3736 386SOL OW 1156 2.578 2.919 2.362 -0.2142 0.4570 -0.6245 386SOL HW1 1157 2.572 2.999 2.423 -2.8674 0.2577 -0.4919 386SOL HW2 1158 2.553 2.947 2.269 1.0320 0.1942 -1.0473 387SOL OW 1159 2.288 1.233 2.066 0.0427 0.1170 -0.3027 387SOL HW1 1160 2.318 1.309 2.124 -1.4671 -0.0476 0.7761 387SOL HW2 1161 2.288 1.262 1.970 3.6982 0.0378 -0.4582 388SOL OW 1162 2.106 0.939 2.542 -0.0280 -0.2724 0.1995 388SOL HW1 1163 2.146 0.862 2.492 -1.0530 -0.3621 -0.5096 388SOL HW2 1164 2.179 0.999 2.575 0.7071 -0.4873 -0.9607 389SOL OW 1165 2.307 2.726 2.033 -0.2033 -0.7553 -0.0714 389SOL HW1 1166 2.209 2.715 2.047 -0.5737 -0.4344 -2.0728 389SOL HW2 1167 2.329 2.707 1.937 1.2889 1.6946 -0.3010 390SOL OW 1168 1.532 2.851 0.272 -0.1614 0.1016 -0.1322 390SOL HW1 1169 1.605 2.786 0.292 -1.1092 -0.7511 0.5784 390SOL HW2 1170 1.466 2.853 0.347 -0.0160 2.1037 0.0050 391SOL OW 1171 2.669 0.317 2.225 0.1760 -0.0117 -0.2374 391SOL HW1 1172 2.733 0.266 2.282 1.0988 0.2984 -0.9641 391SOL HW2 1173 2.579 0.319 2.268 1.1741 1.4960 1.9626 392SOL OW 1174 2.509 2.422 0.481 -0.0277 -0.0449 -0.1032 392SOL HW1 1175 2.424 2.413 0.429 -0.8080 1.1989 0.9322 392SOL HW2 1176 2.583 2.448 0.419 -0.7181 0.3680 -0.7680 393SOL OW 1177 1.780 0.781 1.390 -0.6355 -0.4061 0.1577 393SOL HW1 1178 1.812 0.876 1.397 -1.7183 0.0862 -1.2067 393SOL HW2 1179 1.748 0.751 1.480 -0.9987 0.7815 0.4489 394SOL OW 1180 1.305 0.625 2.081 -0.1102 0.9584 -0.6286 394SOL HW1 1181 1.232 0.693 2.093 0.5013 1.5122 0.0227 394SOL HW2 1182 1.374 0.661 2.019 0.2480 0.9626 -0.2328 395SOL OW 1183 1.818 0.425 0.721 -0.2999 -0.8597 0.3547 395SOL HW1 1184 1.829 0.366 0.642 -0.9696 -2.2995 1.3056 395SOL HW2 1185 1.904 0.429 0.772 -0.3762 -1.3719 0.5249 396SOL OW 1186 2.004 0.212 2.142 0.0605 0.0237 0.5572 396SOL HW1 1187 1.917 0.255 2.118 0.0475 0.9409 2.0735 396SOL HW2 1188 2.062 0.206 2.061 -1.2250 -0.1740 -0.3756 397SOL OW 1189 2.427 1.576 0.405 0.5981 -0.1009 -0.1443 397SOL HW1 1190 2.403 1.619 0.318 1.4419 1.9917 0.5800 397SOL HW2 1191 2.510 1.522 0.393 0.0788 -0.7599 -0.8661 398SOL OW 1192 2.025 2.349 1.770 -0.0873 0.1176 0.1450 398SOL HW1 1193 2.119 2.380 1.786 -0.5527 2.2459 -0.9743 398SOL HW2 1194 2.028 2.261 1.722 1.3417 0.2986 -0.1539 399SOL OW 1195 2.520 0.089 1.503 -0.2766 -0.2002 0.0261 399SOL HW1 1196 2.580 0.058 1.577 2.4381 2.8110 -0.6459 399SOL HW2 1197 2.433 0.120 1.542 1.0112 1.1643 2.0607 400SOL OW 1198 2.588 0.526 0.053 -0.5666 0.4052 0.2519 400SOL HW1 1199 2.494 0.543 0.025 -0.6493 -0.2812 0.0889 400SOL HW2 1200 2.619 0.438 0.016 1.0400 1.7877 -1.9109 401HEX C1 1201 3.743 0.718 1.867 -0.1408 0.1615 -0.2458 401HEX C2 1202 3.700 0.863 1.884 -0.3106 0.0778 0.0523 401HEX C3 1203 3.727 0.951 1.761 0.8205 0.1205 0.3223 401HEX C4 1204 3.711 1.098 1.801 -0.2432 0.0968 0.0319 401HEX C5 1205 3.571 1.130 1.853 -0.1090 0.0984 0.3942 401HEX C6 1206 3.454 1.121 1.755 -0.2171 0.0832 0.5232 402HEX C1 1207 5.898 1.991 1.449 -0.1938 -0.3252 0.3563 402HEX C2 1208 5.945 2.099 1.546 -0.6624 0.0154 0.2044 402HEX C3 1209 6.031 2.206 1.477 -0.4796 0.4396 1.0744 402HEX C4 1210 5.957 2.281 1.366 0.2283 -0.3068 0.0776 402HEX C5 1211 6.038 2.402 1.320 -0.1976 0.0720 0.3119 402HEX C6 1212 5.982 2.479 1.200 -0.6650 -0.7123 0.0189 403HEX C1 1213 5.750 2.052 1.902 -0.1042 -0.2121 0.6318 403HEX C2 1214 5.739 2.076 2.053 -0.1485 0.0571 0.5855 403HEX C3 1215 5.876 2.039 2.109 0.3376 0.5591 -0.2436 403HEX C4 1216 5.885 2.061 2.260 0.0321 0.1582 -0.1660 403HEX C5 1217 6.032 2.035 2.295 -0.0676 0.1958 0.2920 403HEX C6 1218 6.065 1.886 2.293 -0.5585 0.0879 0.2775 404HEX C1 1219 3.504 1.676 0.388 -0.2542 -0.4465 0.3334 404HEX C2 1220 3.616 1.573 0.371 0.0231 -0.1118 0.1129 404HEX C3 1221 3.666 1.568 0.227 0.3240 -0.1887 0.2210 404HEX C4 1222 3.690 1.705 0.164 0.1999 -0.2158 0.1138 404HEX C5 1223 3.670 1.711 0.012 0.2814 0.1447 0.1154 404HEX C6 1224 3.722 1.846 -0.039 0.5687 -0.1090 -0.2668 405HEX C1 1225 4.252 0.423 2.938 -0.2858 0.2866 -0.1315 405HEX C2 1226 4.145 0.462 2.835 -0.0805 -0.0320 -0.4661 405HEX C3 1227 4.153 0.347 2.735 0.4922 -0.4045 -0.0044 405HEX C4 1228 4.245 0.399 2.625 -0.0083 -0.1643 -0.3159 405HEX C5 1229 4.268 0.292 2.518 -0.4948 -0.3226 -0.2639 405HEX C6 1230 4.317 0.150 2.546 0.2056 0.0616 0.5004 406HEX C1 1231 3.747 2.556 0.427 -0.1022 -0.2933 0.2672 406HEX C2 1232 3.870 2.467 0.412 0.0786 0.0425 -0.2512 406HEX C3 1233 3.890 2.417 0.268 0.1964 -0.2700 -0.1262 406HEX C4 1234 3.770 2.337 0.217 0.3112 -0.2138 -0.4875 406HEX C5 1235 3.783 2.302 0.069 -0.2262 -0.0763 -0.5693 406HEX C6 1236 3.760 2.429 -0.013 -0.2167 -0.2302 -0.8127 407HEX C1 1237 5.697 0.451 0.860 0.0893 0.1625 0.3130 407HEX C2 1238 5.842 0.488 0.826 0.0000 0.6865 0.4849 407HEX C3 1239 5.940 0.438 0.932 -0.2294 0.2106 0.4793 407HEX C4 1240 5.963 0.288 0.918 0.0204 0.3027 -0.1349 407HEX C5 1241 6.101 0.247 0.970 -0.3859 -0.0725 0.6692 407HEX C6 1242 6.101 0.094 0.958 -0.2990 -0.0306 0.0691 408HEX C1 1243 3.197 1.281 1.220 -0.1119 -0.0239 -0.0302 408HEX C2 1244 3.136 1.331 1.351 -0.7639 -0.0438 -0.3200 408HEX C3 1245 3.138 1.229 1.465 -0.7221 -0.0890 -0.3611 408HEX C4 1246 3.049 1.260 1.585 0.2427 -0.4638 0.4625 408HEX C5 1247 3.032 1.130 1.665 0.4398 -0.8756 -0.1570 408HEX C6 1248 3.095 1.123 1.804 -0.1193 -0.7417 0.1086 409HEX C1 1249 4.480 1.783 0.147 0.2867 -0.4644 0.6725 409HEX C2 1250 4.374 1.679 0.184 -0.3528 -0.0161 0.1414 409HEX C3 1251 4.350 1.667 0.335 0.3801 -0.6419 0.2139 409HEX C4 1252 4.483 1.635 0.404 0.6299 -0.6850 -0.2782 409HEX C5 1253 4.456 1.657 0.553 0.3901 -0.1788 -0.3945 409HEX C6 1254 4.398 1.792 0.596 0.5135 -0.3230 0.2298 410HEX C1 1255 0.424 0.573 0.862 -0.3160 -0.6384 0.5011 410HEX C2 1256 0.293 0.589 0.784 -0.0925 0.1111 0.2653 410HEX C3 1257 0.329 0.636 0.643 -0.3055 0.2135 0.2458 410HEX C4 1258 0.402 0.770 0.631 0.1973 0.0003 0.9015 410HEX C5 1259 0.312 0.879 0.690 -0.3121 0.2385 -0.2927 410HEX C6 1260 0.362 1.016 0.644 0.0825 0.0364 -0.4693 411HEX C1 1261 1.121 1.356 0.135 -0.0165 0.1426 -0.0125 411HEX C2 1262 0.987 1.424 0.165 -0.0496 0.1591 -0.1953 411HEX C3 1263 0.883 1.334 0.232 0.1579 0.0322 -0.0395 411HEX C4 1264 0.748 1.408 0.231 -0.0597 -0.3654 -0.0999 411HEX C5 1265 0.638 1.330 0.302 -0.0265 -0.1076 0.2335 411HEX C6 1266 0.621 1.205 0.216 -0.1704 0.0913 -0.0257 412HEX C1 1267 5.147 0.891 2.360 -0.4121 0.1237 0.1878 412HEX C2 1268 5.115 0.823 2.493 -0.0748 0.0050 0.2093 412HEX C3 1269 4.979 0.754 2.489 0.1491 -0.4145 -0.1687 412HEX C4 1270 4.908 0.765 2.624 -0.1256 0.2613 -0.3652 412HEX C5 1271 4.991 0.705 2.738 -0.3187 -0.4579 -0.5981 412HEX C6 1272 4.885 0.700 2.848 0.2812 0.3034 0.0228 413HEX C1 1273 3.326 0.025 1.725 -0.1057 -0.3518 -0.1910 413HEX C2 1274 3.221 -0.083 1.750 -0.1046 -0.3332 -0.1069 413HEX C3 1275 3.096 -0.083 1.661 -0.2302 -0.2642 0.0681 413HEX C4 1276 3.018 -0.212 1.682 -0.4048 -0.1796 -0.0659 413HEX C5 1277 3.095 -0.339 1.645 -0.1809 -0.0719 0.0341 413HEX C6 1278 3.029 -0.466 1.700 -0.4940 0.0199 -0.1328 414HEX C1 1279 2.922 1.778 0.030 0.1978 -0.2936 -0.1415 414HEX C2 1280 3.016 1.769 -0.091 0.1041 0.2229 -0.2534 414HEX C3 1281 3.128 1.874 -0.083 0.1049 0.2174 -0.1954 414HEX C4 1282 3.244 1.844 0.011 -0.2293 -0.4500 0.0140 414HEX C5 1283 3.367 1.931 -0.016 -0.5368 -0.0959 -0.2426 414HEX C6 1284 3.328 2.079 -0.001 0.0186 0.1174 -0.8406 415HEX C1 1285 3.884 1.491 1.759 -0.0816 0.1710 0.1167 415HEX C2 1286 3.946 1.630 1.765 0.1410 0.0673 0.2214 415HEX C3 1287 3.884 1.724 1.869 -0.2990 -0.4327 0.4113 415HEX C4 1288 3.738 1.748 1.830 -0.1407 -0.1722 -0.0288 415HEX C5 1289 3.719 1.873 1.743 -0.2285 0.0471 0.3013 415HEX C6 1290 3.572 1.902 1.713 -0.3285 -0.4581 0.2959 416HEX C1 1291 0.194 1.620 2.053 -0.1045 0.0812 0.1396 416HEX C2 1292 0.090 1.678 1.957 0.1748 -0.0188 -0.2233 416HEX C3 1293 0.162 1.707 1.825 0.7854 0.0828 0.1295 416HEX C4 1294 0.229 1.844 1.815 0.4918 0.1985 -0.2797 416HEX C5 1295 0.143 1.962 1.768 0.0316 -0.0345 -0.0216 416HEX C6 1296 0.229 2.086 1.790 0.0471 -0.0736 0.1396 417HEX C1 1297 0.040 0.718 1.623 -0.1090 -0.2832 0.0570 417HEX C2 1298 -0.057 0.693 1.739 -0.0994 0.2116 0.1746 417HEX C3 1299 0.016 0.692 1.873 0.1304 -0.6667 0.0445 417HEX C4 1300 -0.059 0.629 1.990 -0.0660 -0.1880 0.1770 417HEX C5 1301 0.006 0.645 2.128 -0.0523 -0.0992 0.1601 417HEX C6 1302 -0.000 0.791 2.170 0.4375 0.1374 -0.5636 418HEX C1 1303 4.650 1.487 2.860 0.0038 0.7062 0.0274 418HEX C2 1304 4.562 1.415 2.758 -0.0057 0.4574 0.2124 418HEX C3 1305 4.444 1.498 2.705 -0.1134 0.1303 -0.0639 418HEX C4 1306 4.356 1.420 2.607 -0.2054 -0.0398 0.1524 418HEX C5 1307 4.275 1.313 2.679 -0.2190 0.1345 0.3988 418HEX C6 1308 4.182 1.246 2.578 0.3252 0.1325 -0.1029 419HEX C1 1309 4.279 0.041 1.110 -0.0159 -0.5138 0.3910 419HEX C2 1310 4.330 -0.024 0.981 0.2265 0.2740 0.0810 419HEX C3 1311 4.253 0.008 0.852 -0.0094 0.1210 0.1843 419HEX C4 1312 4.304 -0.085 0.742 -0.3982 -0.0729 0.1633 419HEX C5 1313 4.223 -0.037 0.622 0.1204 0.0951 -0.1230 419HEX C6 1314 4.259 0.088 0.543 -0.7659 0.5353 0.1585 420HEX C1 1315 3.150 1.023 2.225 -0.8152 0.8237 0.3466 420HEX C2 1316 3.275 1.104 2.192 -0.1742 -0.3065 -0.0347 420HEX C3 1317 3.398 1.027 2.241 -0.1448 -0.7653 -0.8187 420HEX C4 1318 3.522 1.116 2.232 -0.0963 -0.7355 0.0397 420HEX C5 1319 3.536 1.220 2.343 -0.2435 -0.1152 -0.5121 420HEX C6 1320 3.528 1.151 2.480 0.1532 0.3496 -0.2522 421HEX C1 1321 1.008 1.500 1.316 -0.1343 0.5574 -0.1074 421HEX C2 1322 0.898 1.500 1.209 -0.3329 0.1250 0.0973 421HEX C3 1323 0.768 1.557 1.266 -0.5739 0.2815 -0.6090 421HEX C4 1324 0.678 1.438 1.300 0.2039 -0.3251 -0.6573 421HEX C5 1325 0.539 1.473 1.352 0.2366 -0.1952 -0.6565 421HEX C6 1326 0.467 1.345 1.397 0.1340 0.1658 0.2347 422HEX C1 1327 3.993 2.661 2.466 -0.6043 0.1715 -0.5244 422HEX C2 1328 4.011 2.813 2.479 0.7396 -0.0136 -0.0826 422HEX C3 1329 3.939 2.898 2.374 0.3506 0.1572 0.3212 422HEX C4 1330 3.948 3.044 2.417 -0.2279 0.2862 0.0134 422HEX C5 1331 3.855 3.131 2.333 -0.0098 0.1340 -0.3924 422HEX C6 1332 3.712 3.144 2.387 0.1208 -0.0427 -0.0030 423HEX C1 1333 5.242 2.800 2.622 0.2121 0.1768 -0.1409 423HEX C2 1334 5.380 2.809 2.558 -0.3646 -0.0485 -1.4525 423HEX C3 1335 5.399 2.714 2.440 0.0428 -0.9541 -0.6718 423HEX C4 1336 5.537 2.728 2.377 0.2503 0.0137 -0.0207 423HEX C5 1337 5.641 2.650 2.457 0.5910 0.2878 -0.1847 423HEX C6 1338 5.748 2.598 2.361 0.3238 0.1734 -0.4226 424HEX C1 1339 5.768 0.885 0.873 -0.3307 -0.6440 -0.1071 424HEX C2 1340 5.919 0.890 0.849 -0.2863 -0.2087 0.2393 424HEX C3 1341 5.976 1.032 0.845 0.0010 -0.3197 0.3644 424HEX C4 1342 5.948 1.109 0.974 0.0762 -0.1378 0.2723 424HEX C5 1343 5.982 1.257 0.960 0.2807 -0.1649 0.4811 424HEX C6 1344 5.928 1.345 1.073 0.5754 0.2471 0.3080 425HEX C1 1345 3.355 2.357 0.299 -0.4196 -0.2558 0.4013 425HEX C2 1346 3.260 2.321 0.414 -0.4640 0.0885 0.4725 425HEX C3 1347 3.114 2.362 0.392 -0.4520 -0.1032 0.0348 425HEX C4 1348 3.037 2.276 0.291 -0.5319 0.4291 -0.3591 425HEX C5 1349 2.961 2.157 0.349 -0.6001 0.6126 -0.0680 425HEX C6 1350 2.932 2.053 0.240 0.3461 -0.2172 0.4645 426HEX C1 1351 4.225 2.838 2.852 0.1679 -0.4813 0.3747 426HEX C2 1352 4.338 2.763 2.782 -0.0191 0.3640 -0.8598 426HEX C3 1353 4.475 2.832 2.777 -0.0300 0.3941 -0.7567 426HEX C4 1354 4.575 2.735 2.714 -0.0088 -0.0539 -0.0334 426HEX C5 1355 4.709 2.808 2.704 -0.0961 0.0878 -0.1705 426HEX C6 1356 4.822 2.704 2.712 -0.3327 -0.2237 -0.8147 427HEX C1 1357 5.046 1.723 1.602 -0.8801 0.0794 0.3535 427HEX C2 1358 5.104 1.812 1.713 0.3026 0.1044 -0.2650 427HEX C3 1359 5.241 1.764 1.759 0.1489 -0.1476 -0.0738 427HEX C4 1360 5.303 1.882 1.834 -0.2229 -0.1085 0.1778 427HEX C5 1361 5.332 2.001 1.742 0.0140 -0.3081 -0.0084 427HEX C6 1362 5.364 2.117 1.836 -0.1060 -0.0031 -0.3402 428HEX C1 1363 5.237 0.573 0.679 -0.3851 0.4612 -0.1940 428HEX C2 1364 5.193 0.716 0.713 -0.1275 0.3387 0.6941 428HEX C3 1365 5.046 0.719 0.671 0.2537 -0.0335 -0.7573 428HEX C4 1366 4.963 0.837 0.724 0.3584 -0.1826 -0.2493 428HEX C5 1367 4.817 0.816 0.685 0.2552 0.2874 -0.1165 428HEX C6 1368 4.729 0.936 0.723 -0.2206 -0.1129 0.0642 429HEX C1 1369 0.093 0.241 0.170 -0.2332 -0.1231 0.0947 429HEX C2 1370 0.197 0.142 0.117 -0.2602 -0.0223 -0.1468 429HEX C3 1371 0.136 0.009 0.072 0.2859 -0.3219 -0.0071 429HEX C4 1372 0.223 -0.051 -0.039 0.6941 0.2746 -0.0178 429HEX C5 1373 0.158 -0.174 -0.103 -0.0763 0.4981 0.3185 429HEX C6 1374 0.241 -0.216 -0.225 -0.5993 -0.4178 0.2680 430HEX C1 1375 4.930 0.163 0.254 0.3569 0.5562 0.4201 430HEX C2 1376 4.811 0.163 0.159 0.1495 0.0465 0.6743 430HEX C3 1377 4.810 0.286 0.067 0.4304 -0.4102 0.0572 430HEX C4 1378 4.722 0.264 -0.056 0.1782 0.0269 0.1597 430HEX C5 1379 4.706 0.400 -0.125 0.6292 0.2430 0.4796 430HEX C6 1380 4.623 0.400 -0.253 0.6285 0.6410 0.4774 431HEX C1 1381 5.868 2.736 0.869 -0.6425 -0.3470 -0.0169 431HEX C2 1382 5.824 2.851 0.960 0.0091 -0.0096 -0.1290 431HEX C3 1383 5.677 2.854 0.999 -0.0473 0.2336 -0.3608 431HEX C4 1384 5.641 2.977 1.082 0.2268 0.0977 -0.0409 431HEX C5 1385 5.529 3.039 0.998 -0.4388 -0.8453 0.1323 431HEX C6 1386 5.487 3.168 1.068 0.8410 -0.3863 0.0903 432HEX C1 1387 5.364 1.690 0.821 -0.2223 -0.6468 0.1576 432HEX C2 1388 5.405 1.747 0.685 0.6661 0.0284 0.6992 432HEX C3 1389 5.503 1.864 0.695 0.5896 0.1146 0.4415 432HEX C4 1390 5.442 1.990 0.758 0.1022 0.0579 0.0850 432HEX C5 1391 5.324 2.053 0.684 0.0982 0.1731 0.1900 432HEX C6 1392 5.291 2.188 0.748 -0.1151 0.1221 0.1890 433HEX C1 1393 4.029 0.479 0.768 0.3026 -0.6383 0.2346 433HEX C2 1394 3.917 0.456 0.666 0.2464 0.0297 0.1409 433HEX C3 1395 3.871 0.578 0.587 0.3214 0.0510 0.1296 433HEX C4 1396 3.970 0.655 0.498 -0.2007 0.1801 -0.3484 433HEX C5 1397 4.000 0.579 0.369 0.2026 -0.5664 0.1771 433HEX C6 1398 4.099 0.653 0.279 0.2530 0.1017 0.7760 434HEX C1 1399 2.907 0.090 1.192 -0.2755 -0.3614 0.4681 434HEX C2 1400 2.928 -0.052 1.139 -1.0486 -0.6625 0.9518 434HEX C3 1401 3.029 -0.120 1.232 0.1105 -0.3096 -0.0266 434HEX C4 1402 3.054 -0.260 1.174 -0.1709 -0.2768 -0.2302 434HEX C5 1403 3.147 -0.325 1.277 0.4113 0.6500 -0.1591 434HEX C6 1404 3.206 -0.448 1.208 0.0722 0.6591 -0.4689 435HEX C1 1405 3.511 2.888 1.375 -0.4204 0.6214 -0.2959 435HEX C2 1406 3.494 2.885 1.223 -0.2704 -0.0860 -0.3053 435HEX C3 1407 3.577 2.997 1.160 0.3397 -0.4968 -0.2417 435HEX C4 1408 3.723 3.024 1.198 0.0992 0.4912 0.0211 435HEX C5 1409 3.798 3.137 1.128 0.2085 0.3998 -0.0096 435HEX C6 1410 3.835 3.109 0.982 0.3832 0.3763 0.0394 436HEX C1 1411 3.682 2.319 1.188 -0.0673 0.3955 -0.1185 436HEX C2 1412 3.575 2.221 1.237 0.2844 0.2265 0.3162 436HEX C3 1413 3.608 2.085 1.300 -0.3794 -0.0090 0.1619 436HEX C4 1414 3.710 1.992 1.234 -0.3791 -0.0035 0.1540 436HEX C5 1415 3.747 1.877 1.328 -0.4943 0.1098 0.3384 436HEX C6 1416 3.635 1.773 1.338 0.3652 -0.8695 -0.0496 437HEX C1 1417 3.497 1.941 0.907 0.0892 0.2739 -0.6030 437HEX C2 1418 3.412 2.066 0.886 -0.3965 0.1124 0.3658 437HEX C3 1419 3.282 2.054 0.808 -0.0049 0.0763 -0.2900 437HEX C4 1420 3.198 2.183 0.799 -0.0801 0.0146 -0.4869 437HEX C5 1421 3.112 2.217 0.921 0.5128 -0.1488 -0.0132 437HEX C6 1422 3.013 2.105 0.953 -0.3477 0.4732 -0.4608 438HEX C1 1423 4.569 0.706 1.807 0.7905 0.2297 -0.5046 438HEX C2 1424 4.647 0.581 1.848 -0.2133 -0.0393 0.6562 438HEX C3 1425 4.781 0.617 1.914 -0.2025 -0.0833 0.6581 438HEX C4 1426 4.856 0.492 1.958 0.2421 -0.0245 0.0791 438HEX C5 1427 4.986 0.532 2.027 0.5322 0.0600 -0.5085 438HEX C6 1428 5.067 0.409 2.069 0.3085 -0.1060 -0.5631 439HEX C1 1429 3.380 0.482 1.908 0.0097 0.0332 -0.2632 439HEX C2 1430 3.343 0.593 1.810 -0.0980 0.0392 -0.2166 439HEX C3 1431 3.303 0.730 1.865 0.0288 -0.2623 0.6404 439HEX C4 1432 3.162 0.739 1.924 -0.3818 0.3587 -0.4096 439HEX C5 1433 3.056 0.665 1.842 -0.1530 -0.4640 0.0261 439HEX C6 1434 2.915 0.698 1.889 0.0255 0.2285 0.0881 440HEX C1 1435 1.850 2.299 2.383 -0.3331 0.3552 0.0141 440HEX C2 1436 1.708 2.247 2.361 -0.2199 0.1640 -0.2787 440HEX C3 1437 1.703 2.105 2.418 -0.2467 0.1036 -0.4332 440HEX C4 1438 1.563 2.066 2.466 -0.0510 0.5619 0.5393 440HEX C5 1439 1.566 1.917 2.501 -0.0657 0.3555 -0.3143 440HEX C6 1440 1.428 1.874 2.552 0.2041 -0.4484 -0.2540 441HEX C1 1441 4.628 2.433 1.410 0.4955 -0.2002 0.3042 441HEX C2 1442 4.498 2.397 1.483 -0.0881 0.4990 -0.3555 441HEX C3 1443 4.523 2.386 1.634 -0.2068 -0.3573 -0.3905 441HEX C4 1444 4.435 2.278 1.698 -0.2266 -0.2084 -0.1646 441HEX C5 1445 4.495 2.139 1.676 0.2775 -0.0291 0.0760 441HEX C6 1446 4.438 2.038 1.775 0.1612 -0.3338 -0.3023 442HEX C1 1447 5.598 1.424 1.660 -0.3413 -0.5502 0.1347 442HEX C2 1448 5.621 1.575 1.673 -0.1807 -0.5880 0.3018 442HEX C3 1449 5.631 1.625 1.817 0.0040 0.2958 -0.0124 442HEX C4 1450 5.708 1.555 1.929 0.5270 -0.0186 -0.5608 442HEX C5 1451 5.704 1.655 2.044 0.2944 -0.4504 -0.1876 442HEX C6 1452 5.800 1.608 2.154 0.2403 -0.4493 -0.1398 443HEX C1 1453 4.273 1.620 2.200 -0.2498 -0.1721 0.3562 443HEX C2 1454 4.214 1.485 2.240 -0.5381 -0.0884 0.2175 443HEX C3 1455 4.095 1.444 2.153 -0.5621 -0.2306 0.3173 443HEX C4 1456 4.056 1.304 2.202 -0.3921 -0.2216 0.4800 443HEX C5 1457 3.943 1.250 2.115 -0.3535 -0.1703 0.3973 443HEX C6 1458 3.907 1.108 2.160 -0.4216 -0.4277 -0.4474 444HEX C1 1459 0.965 2.206 1.955 -0.5023 0.1493 0.1269 444HEX C2 1460 0.820 2.186 2.001 -0.3598 -0.0462 0.5015 444HEX C3 1461 0.733 2.118 1.896 0.0712 0.1903 -0.0146 444HEX C4 1462 0.786 1.975 1.877 0.0255 0.1135 0.4368 444HEX C5 1463 0.674 1.881 1.834 0.4424 -0.2137 0.0640 444HEX C6 1464 0.707 1.734 1.862 -0.0179 -0.3445 -0.0756 445HEX C1 1465 4.851 2.789 1.315 -0.4032 0.0956 0.0210 445HEX C2 1466 4.825 2.671 1.222 0.5660 0.0087 -0.1549 445HEX C3 1467 4.792 2.720 1.082 -0.7519 -0.1740 0.0767 445HEX C4 1468 4.786 2.601 0.986 -0.5033 -0.0834 -0.0520 445HEX C5 1469 4.655 2.522 0.989 -0.4219 -0.1969 0.8078 445HEX C6 1470 4.656 2.393 0.907 0.3307 0.2930 0.0266 446HEX C1 1471 4.379 0.140 1.445 -0.1234 0.0746 -0.5340 446HEX C2 1472 4.521 0.177 1.489 0.1570 -0.5350 -0.9221 446HEX C3 1473 4.612 0.054 1.504 0.2055 -0.3480 0.4705 446HEX C4 1474 4.747 0.078 1.570 0.4206 -0.2625 0.0039 446HEX C5 1475 4.716 0.083 1.720 -0.6629 0.1693 -0.2266 446HEX C6 1476 4.828 0.141 1.806 -0.5370 0.2298 -0.4300 447HEX C1 1477 4.215 2.341 2.361 -0.1507 -0.7954 -0.2220 447HEX C2 1478 4.127 2.244 2.440 -0.5285 -0.3040 -0.0366 447HEX C3 1479 4.171 2.237 2.586 -0.1289 0.0537 -0.1397 447HEX C4 1480 4.166 2.370 2.662 -0.4698 -0.1118 0.1302 447HEX C5 1481 4.245 2.360 2.792 0.1633 0.5302 -0.1925 447HEX C6 1482 4.189 2.273 2.905 0.3263 0.4679 -0.1593 448HEX C1 1483 5.272 0.056 2.105 0.2112 -0.1057 0.0444 448HEX C2 1484 5.201 0.028 2.238 0.1709 -0.4663 -0.0498 448HEX C3 1485 5.252 0.124 2.347 -0.7564 -0.2205 0.1826 448HEX C4 1486 5.180 0.111 2.481 0.2440 -0.0430 0.7466 448HEX C5 1487 5.034 0.149 2.457 0.3388 -0.1640 -0.0508 448HEX C6 1488 5.003 0.298 2.476 0.5056 -0.1109 -0.1970 449HEX C1 1489 4.710 1.193 1.497 0.8684 -0.2572 -0.5415 449HEX C2 1490 4.627 1.081 1.434 -0.0315 -0.1276 0.3869 449HEX C3 1491 4.559 1.158 1.321 -0.0688 -0.1029 0.4261 449HEX C4 1492 4.447 1.072 1.261 -0.0877 -0.0343 0.3632 449HEX C5 1493 4.356 1.161 1.176 0.1224 -0.2728 -0.1106 449HEX C6 1494 4.273 1.066 1.088 -0.6399 -0.2060 0.5273 450HEX C1 1495 0.661 2.540 1.370 -0.3693 0.2167 0.2769 450HEX C2 1496 0.676 2.390 1.399 -0.2731 0.2283 0.2866 450HEX C3 1497 0.549 2.332 1.462 -0.5654 -0.1822 -0.6624 450HEX C4 1498 0.535 2.180 1.449 -0.0789 -0.2945 0.0666 450HEX C5 1499 0.524 2.131 1.304 -0.1643 0.0936 -0.0608 450HEX C6 1500 0.479 1.986 1.283 -0.2406 -0.0492 1.0000 451HEX C1 1501 4.593 1.977 2.626 0.3453 0.6546 0.1290 451HEX C2 1502 4.668 1.851 2.671 -0.1180 0.2388 -0.2461 451HEX C3 1503 4.799 1.822 2.598 0.3518 -0.5128 0.8709 451HEX C4 1504 4.889 1.943 2.621 0.1170 -0.1993 0.1513 451HEX C5 1505 5.025 1.930 2.551 0.1279 -0.4229 0.2161 451HEX C6 1506 5.135 2.029 2.589 -0.1269 0.1712 -0.5755 452HEX C1 1507 0.305 0.500 2.871 -0.1945 -0.3242 0.0634 452HEX C2 1508 0.411 0.534 2.976 0.3488 -0.2446 -0.5046 452HEX C3 1509 0.531 0.440 2.965 0.0755 -0.6420 -0.0994 452HEX C4 1510 0.580 0.392 3.101 0.1729 -0.1682 0.0328 452HEX C5 1511 0.619 0.513 3.187 0.3176 0.1292 -0.4493 452HEX C6 1512 0.671 0.491 3.329 -0.1941 -0.4935 -0.3542 453HEX C1 1513 2.801 1.649 1.083 0.2087 0.0286 0.3999 453HEX C2 1514 2.727 1.650 1.217 -0.3215 0.1534 0.1100 453HEX C3 1515 2.813 1.591 1.329 -0.1816 -0.1571 -0.1556 453HEX C4 1516 2.730 1.571 1.456 0.2622 -0.2565 0.1212 453HEX C5 1517 2.630 1.455 1.450 -0.0041 -0.0127 -0.2365 453HEX C6 1518 2.701 1.321 1.431 0.4052 0.2469 -0.5542 454HEX C1 1519 5.386 0.448 2.714 0.4239 -0.0021 -0.0526 454HEX C2 1520 5.325 0.317 2.765 0.3432 -0.0363 -0.2385 454HEX C3 1521 5.244 0.353 2.889 0.2059 -0.5472 -0.1783 454HEX C4 1522 5.232 0.232 2.981 0.2471 -0.2571 0.2129 454HEX C5 1523 5.152 0.120 2.914 0.2398 -0.1231 -0.0033 454HEX C6 1524 5.170 -0.020 2.974 0.1488 -0.2570 -0.2885 455HEX C1 1525 4.951 2.669 2.281 0.2045 0.0427 0.2826 455HEX C2 1526 4.811 2.647 2.338 0.1704 0.7017 0.4667 455HEX C3 1527 4.800 2.495 2.351 0.1404 0.6320 -0.2865 455HEX C4 1528 4.678 2.465 2.439 -0.1347 -0.0994 -0.9087 455HEX C5 1529 4.638 2.319 2.463 0.1588 0.0086 0.3006 455HEX C6 1530 4.518 2.311 2.557 -0.0363 -0.0692 0.0469 456HEX C1 1531 1.389 0.442 2.714 -0.2450 -0.2730 -0.0987 456HEX C2 1532 1.246 0.473 2.758 -0.2526 -0.2377 -0.1495 456HEX C3 1533 1.205 0.616 2.724 -0.1150 -0.0491 0.4706 456HEX C4 1534 1.203 0.646 2.574 -0.1869 -0.2593 0.4300 456HEX C5 1535 1.112 0.763 2.535 0.1402 0.0350 0.5467 456HEX C6 1536 1.159 0.789 2.392 0.4006 -0.4387 0.5440 457HEX C1 1537 0.274 2.290 2.180 -0.0770 -0.2700 -0.2648 457HEX C2 1538 0.390 2.210 2.121 0.0901 -0.1779 -0.0628 457HEX C3 1539 0.413 2.089 2.212 0.2863 0.1396 0.3110 457HEX C4 1540 0.515 1.989 2.158 0.6977 0.7784 -0.1088 457HEX C5 1541 0.544 1.887 2.268 -0.3216 0.7586 0.1520 457HEX C6 1542 0.662 1.932 2.353 0.2891 0.3583 -0.4688 458HEX C1 1543 3.665 2.501 1.558 0.0202 0.1854 0.1898 458HEX C2 1544 3.766 2.568 1.466 -0.0631 0.0161 -0.0246 458HEX C3 1545 3.861 2.667 1.533 0.4804 -0.1858 -0.4866 458HEX C4 1546 3.904 2.759 1.418 -0.0764 0.1142 -0.4610 458HEX C5 1547 4.023 2.845 1.462 -0.2769 0.3375 -0.3557 458HEX C6 1548 4.097 2.908 1.344 -0.1707 0.1834 -0.3723 459HEX C1 1549 4.693 1.511 1.306 0.1317 0.5056 -0.3757 459HEX C2 1550 4.611 1.584 1.413 0.1736 -0.4913 0.3440 459HEX C3 1551 4.558 1.725 1.392 0.1082 -0.6348 -0.4729 459HEX C4 1552 4.672 1.813 1.341 -0.2018 -0.2112 -0.4443 459HEX C5 1553 4.651 1.961 1.308 0.2544 -0.0365 0.0271 459HEX C6 1554 4.696 1.990 1.165 -0.1482 -0.0305 -0.0994 460HEX C1 1555 3.151 1.713 1.458 -0.0603 -0.2524 0.3620 460HEX C2 1556 3.205 1.699 1.600 0.5067 -0.2461 0.1491 460HEX C3 1557 3.313 1.592 1.584 0.4981 -0.2024 -0.2079 460HEX C4 1558 3.385 1.577 1.719 0.3999 0.4443 -0.0789 460HEX C5 1559 3.326 1.488 1.829 -0.0236 0.4675 -0.2823 460HEX C6 1560 3.416 1.503 1.952 -0.0323 0.4794 -0.2775 461HEX C1 1561 0.558 1.127 2.687 0.3174 0.6415 -0.2814 461HEX C2 1562 0.552 1.248 2.781 -0.8553 0.2736 0.1341 461HEX C3 1563 0.629 1.365 2.719 0.2098 -0.1929 0.5553 461HEX C4 1564 0.566 1.440 2.601 0.0398 -0.0535 0.7354 461HEX C5 1565 0.642 1.568 2.562 0.0171 -0.3103 -0.1593 461HEX C6 1566 0.785 1.532 2.522 0.1599 0.2893 -0.1816 462HEX C1 1567 4.925 1.905 0.659 0.6529 0.0572 0.0896 462HEX C2 1568 4.899 1.869 0.805 -0.0041 -0.2406 -0.1006 462HEX C3 1569 5.009 1.907 0.904 -0.1152 -0.1087 -0.0268 462HEX C4 1570 4.993 1.847 1.044 0.1493 -0.0056 0.0481 462HEX C5 1571 5.105 1.844 1.148 -0.1373 -0.2399 0.3504 462HEX C6 1572 5.149 1.984 1.192 0.3675 -0.1848 -0.3134 463HEX C1 1573 5.222 1.509 0.190 -0.2283 0.6828 0.5165 463HEX C2 1574 5.238 1.518 0.038 -0.0826 0.1455 0.4983 463HEX C3 1575 5.106 1.552 -0.031 0.0284 -0.1127 0.1592 463HEX C4 1576 5.120 1.580 -0.181 -0.0580 0.1868 0.2063 463HEX C5 1577 5.000 1.559 -0.273 -0.1985 0.3919 0.3423 463HEX C6 1578 5.001 1.410 -0.309 0.7196 0.5939 -0.5100 464HEX C1 1579 5.555 1.158 2.921 0.3554 -0.0769 -0.7081 464HEX C2 1580 5.444 1.173 3.026 0.8009 0.0604 -0.2542 464HEX C3 1581 5.493 1.159 3.170 0.1957 -0.1857 -0.0719 464HEX C4 1582 5.377 1.151 3.269 -0.2337 -0.0165 -0.5610 464HEX C5 1583 5.420 1.046 3.371 -0.3092 0.3410 -0.1576 464HEX C6 1584 5.310 0.983 3.456 0.0850 0.0219 0.1209 465HEX C1 1585 4.195 1.678 1.461 -0.3243 -0.1345 0.3812 465HEX C2 1586 4.215 1.821 1.411 -0.1699 -0.3146 -0.0756 465HEX C3 1587 4.175 1.835 1.264 0.2699 0.4081 -0.1360 465HEX C4 1588 4.250 1.739 1.172 -0.1529 0.1321 -0.1990 465HEX C5 1589 4.220 1.766 1.024 -0.1599 0.1415 -0.1961 465HEX C6 1590 4.292 1.650 0.953 -0.0872 0.3578 -0.4791 466HEX C1 1591 4.988 1.361 1.702 0.5922 0.3507 -0.3229 466HEX C2 1592 5.095 1.266 1.648 0.9186 0.6780 -0.2540 466HEX C3 1593 5.108 1.268 1.496 0.3714 0.3938 -0.3069 466HEX C4 1594 5.186 1.391 1.449 -0.4443 1.0814 0.1078 466HEX C5 1595 5.184 1.395 1.296 -0.0775 -0.0079 0.0650 466HEX C6 1596 5.286 1.491 1.234 0.2770 -0.2573 0.2562 467HEX C1 1597 3.179 1.660 2.197 -0.1271 0.0742 0.4562 467HEX C2 1598 3.061 1.635 2.103 0.1323 0.0053 0.1479 467HEX C3 1599 3.071 1.687 1.959 -0.4626 -0.5776 -0.1040 467HEX C4 1600 2.933 1.701 1.894 -0.3351 0.1494 -0.2171 467HEX C5 1601 2.839 1.581 1.901 0.0654 -0.1394 0.2220 467HEX C6 1602 2.705 1.596 1.829 0.2089 -0.2427 -0.0645 468HEX C1 1603 2.973 1.830 2.515 -0.2051 -0.3558 -1.0043 468HEX C2 1604 2.915 1.933 2.417 -0.2747 0.3134 -0.2692 468HEX C3 1605 2.767 1.897 2.403 -0.1675 -0.2301 -0.0414 468HEX C4 1606 2.742 1.770 2.322 -0.4639 -0.0912 -0.1700 468HEX C5 1607 2.592 1.743 2.323 -0.4535 -0.1454 0.2637 468HEX C6 1608 2.578 1.602 2.265 0.8997 0.0503 -0.5775 469HEX C1 1609 4.129 0.991 1.939 0.2650 -0.5277 -0.2235 469HEX C2 1610 4.097 0.861 1.864 -0.3379 -0.5548 0.0766 469HEX C3 1611 4.110 0.882 1.713 -0.3828 -0.1461 0.1293 469HEX C4 1612 4.255 0.876 1.663 -0.3044 -0.4780 0.3982 469HEX C5 1613 4.271 0.874 1.511 0.1730 -0.7663 0.4514 469HEX C6 1614 4.212 0.753 1.438 -0.4039 0.0262 -0.4116 470HEX C1 1615 3.483 0.312 1.531 0.2241 0.0135 -0.1943 470HEX C2 1616 3.597 0.240 1.603 -0.3768 -0.7505 0.0075 470HEX C3 1617 3.720 0.276 1.518 0.0212 -0.0133 0.8758 470HEX C4 1618 3.849 0.220 1.576 0.5543 0.3563 0.0594 470HEX C5 1619 3.973 0.254 1.492 0.4512 -0.3541 -0.3900 470HEX C6 1620 4.015 0.400 1.510 -0.2433 -0.0779 -0.9606 471HEX C1 1621 3.170 0.512 2.568 0.1180 0.0157 -0.4963 471HEX C2 1622 3.136 0.382 2.642 -0.2386 0.2655 -0.2172 471HEX C3 1623 3.219 0.260 2.604 -0.1101 0.3389 -0.1733 471HEX C4 1624 3.179 0.126 2.666 0.2334 0.1767 -0.2972 471HEX C5 1625 3.185 0.140 2.818 -0.9368 -0.0540 -0.2190 471HEX C6 1626 3.121 0.018 2.884 -0.0346 0.0189 0.8278 472HEX C1 1627 5.580 2.299 0.549 -0.1565 0.0894 -0.1668 472HEX C2 1628 5.582 2.340 0.401 -0.1572 0.0115 -0.1884 472HEX C3 1629 5.474 2.449 0.403 -0.5237 -0.3386 -0.6315 472HEX C4 1630 5.494 2.553 0.293 -0.2867 0.0351 -0.2404 472HEX C5 1631 5.381 2.657 0.296 0.0804 0.4254 0.1341 472HEX C6 1632 5.402 2.773 0.200 0.1856 0.5377 0.2922 473HEX C1 1633 5.116 2.931 1.482 -0.5911 -0.4669 0.4858 473HEX C2 1634 5.229 2.833 1.449 0.2373 0.5769 0.1731 473HEX C3 1635 5.337 2.882 1.353 0.2890 0.4146 0.1481 473HEX C4 1636 5.449 2.780 1.337 -0.2004 -0.0840 -0.1461 473HEX C5 1637 5.554 2.771 1.448 0.1210 0.4452 -0.3980 473HEX C6 1638 5.691 2.718 1.404 0.2522 0.4835 -0.0366 474HEX C1 1639 3.169 2.466 2.181 0.3859 -0.2546 -0.1451 474HEX C2 1640 3.164 2.617 2.200 0.1173 -0.2443 -0.2950 474HEX C3 1641 3.028 2.682 2.223 0.2333 -0.1995 0.2767 474HEX C4 1642 2.951 2.655 2.093 0.3051 -0.0452 0.2027 474HEX C5 1643 2.809 2.711 2.103 0.2115 -0.2569 0.0723 474HEX C6 1644 2.722 2.705 1.978 -0.3500 0.0010 0.4478 475HEX C1 1645 3.058 2.591 2.956 -0.4182 0.3686 -0.3841 475HEX C2 1646 3.119 2.544 2.823 0.1806 -0.8949 0.3111 475HEX C3 1647 3.011 2.508 2.721 0.2548 0.7368 -0.3749 475HEX C4 1648 3.043 2.403 2.615 -0.4593 -0.3179 0.4240 475HEX C5 1649 2.927 2.388 2.517 -0.2339 0.3390 0.0457 475HEX C6 1650 2.963 2.297 2.400 0.0796 -0.3565 0.6769 476HEX C1 1651 4.932 2.275 2.961 0.2975 0.0496 0.3338 476HEX C2 1652 5.046 2.354 3.026 0.0243 0.3440 0.4542 476HEX C3 1653 5.185 2.359 2.963 -0.1682 -0.4015 -0.0352 476HEX C4 1654 5.209 2.433 2.831 0.3318 0.0292 0.2919 476HEX C5 1655 5.349 2.424 2.771 0.2427 -0.2971 0.1267 476HEX C6 1656 5.379 2.282 2.724 0.5274 -0.3021 0.3254 477HEX C1 1657 4.818 1.908 0.115 -0.4723 -0.2400 -0.2010 477HEX C2 1658 4.969 1.921 0.129 -0.4784 -0.2869 -0.0927 477HEX C3 1659 5.026 1.868 0.261 -0.3814 0.0729 0.0113 477HEX C4 1660 5.179 1.878 0.255 -0.3750 -0.1043 -0.1442 477HEX C5 1661 5.227 2.022 0.278 0.4891 -0.3855 -0.1710 477HEX C6 1662 5.332 2.058 0.172 0.0785 0.7950 -0.1897 478HEX C1 1663 0.555 1.709 2.895 -0.2649 -0.0379 -0.3426 478HEX C2 1664 0.682 1.787 2.931 -0.3228 -0.1513 0.1147 478HEX C3 1665 0.669 1.933 2.888 -0.1619 0.0350 0.6799 478HEX C4 1666 0.788 2.013 2.940 -0.0015 0.4975 -0.3607 478HEX C5 1667 0.786 2.161 2.902 -0.4409 0.5856 -0.0000 478HEX C6 1668 0.926 2.217 2.926 0.1650 -0.6738 -0.4844 479HEX C1 1669 3.266 0.829 1.366 0.6578 -0.1220 -0.4196 479HEX C2 1670 3.355 0.726 1.435 -0.0272 -0.4596 -0.0204 479HEX C3 1671 3.462 0.801 1.516 -0.1397 0.1784 -0.4560 479HEX C4 1672 3.605 0.761 1.478 -0.1700 -0.7099 0.3254 479HEX C5 1673 3.647 0.829 1.348 0.0497 0.5102 1.0134 479HEX C6 1674 3.800 0.826 1.336 -0.0686 -0.2456 -0.5262 480HEX C1 1675 0.870 2.679 1.687 -0.0297 0.4386 0.3742 480HEX C2 1676 0.970 2.745 1.782 0.1952 -0.0550 0.4866 480HEX C3 1677 1.010 2.654 1.898 -0.5335 -0.7366 0.2111 480HEX C4 1678 1.087 2.747 1.991 -0.4902 -0.2381 -0.3202 480HEX C5 1679 1.138 2.670 2.113 0.0439 -0.1524 -0.4836 480HEX C6 1680 1.031 2.634 2.217 0.0204 0.2903 -0.3482 481HEX C1 1681 0.879 2.598 0.034 -0.3802 0.2806 0.2526 481HEX C2 1682 1.031 2.582 0.047 -0.3953 -0.1485 -0.0700 481HEX C3 1683 1.074 2.631 0.185 -0.0761 -0.0834 -0.1922 481HEX C4 1684 1.217 2.585 0.215 -0.1379 -0.1358 0.0230 481HEX C5 1685 1.233 2.433 0.228 0.3125 -0.0777 0.1656 481HEX C6 1686 1.377 2.396 0.262 0.5055 -0.2259 -0.7613 482HEX C1 1687 5.357 1.881 2.825 -0.4714 -0.1465 -0.3610 482HEX C2 1688 5.475 1.811 2.758 -0.4185 -0.3097 -0.1003 482HEX C3 1689 5.601 1.815 2.845 0.0003 0.4410 -0.7339 482HEX C4 1690 5.719 1.746 2.776 0.7024 0.6722 0.2152 482HEX C5 1691 5.768 1.831 2.659 -0.1363 0.6136 -0.1859 482HEX C6 1692 5.828 1.736 2.554 0.0080 0.3586 0.1253 483HEX C1 1693 3.436 2.593 1.845 -0.1736 -0.4323 0.7211 483HEX C2 1694 3.499 2.627 1.980 0.3302 -0.0017 0.3861 483HEX C3 1695 3.622 2.716 1.966 0.0758 0.2607 -0.1888 483HEX C4 1696 3.592 2.844 1.888 0.1652 0.1264 -0.4445 483HEX C5 1697 3.690 2.961 1.898 0.1986 0.1310 -0.7930 483HEX C6 1698 3.817 2.922 1.822 0.2493 0.1248 -0.7054 484HEX C1 1699 3.275 2.709 0.695 0.0208 -0.2316 -0.1179 484HEX C2 1700 3.150 2.798 0.695 -0.4537 -0.8834 0.3871 484HEX C3 1701 3.154 2.903 0.806 0.7362 -0.1831 -0.2995 484HEX C4 1702 3.237 3.031 0.789 0.2086 0.1825 -0.1400 484HEX C5 1703 3.213 3.142 0.892 -0.0878 -0.4472 0.4787 484HEX C6 1704 3.074 3.201 0.870 -0.0135 -0.4873 -0.1291 485HEX C1 1705 1.136 1.542 2.771 0.2151 -0.1399 0.4034 485HEX C2 1706 1.039 1.647 2.826 -0.2116 -0.5098 0.3683 485HEX C3 1707 1.105 1.785 2.830 -0.1938 -0.5151 0.2624 485HEX C4 1708 1.214 1.795 2.937 0.1207 0.0428 -0.1047 485HEX C5 1709 1.239 1.946 2.940 -0.4239 0.1399 -0.2592 485HEX C6 1710 1.312 2.003 3.062 -0.2638 0.0504 -0.3128 486HEX C1 1711 4.375 0.419 0.441 0.0120 -0.4003 0.7050 486HEX C2 1712 4.527 0.416 0.453 0.1273 -0.1599 -0.4897 486HEX C3 1713 4.566 0.292 0.534 0.2991 0.2016 -0.0090 486HEX C4 1714 4.715 0.264 0.548 0.2142 -0.2037 0.1101 486HEX C5 1715 4.799 0.373 0.615 0.3743 -0.1603 -0.1591 486HEX C6 1716 4.948 0.342 0.633 0.3088 -0.4432 -0.0981 487HEX C1 1717 3.795 0.351 1.997 0.2630 -0.0125 0.0714 487HEX C2 1718 3.904 0.249 1.965 0.1783 -0.2849 0.6361 487HEX C3 1719 4.028 0.329 1.924 -0.5779 0.5644 -0.0383 487HEX C4 1720 4.162 0.255 1.930 -0.4740 0.7421 -0.1681 487HEX C5 1721 4.278 0.350 1.899 0.4849 -0.5513 -0.6102 487HEX C6 1722 4.298 0.396 1.755 0.0018 0.0185 -0.4993 488HEX C1 1723 3.581 1.178 1.223 -0.4164 -0.0765 -0.3916 488HEX C2 1724 3.619 1.322 1.260 -0.0855 -0.1476 -0.4496 488HEX C3 1725 3.770 1.343 1.276 -0.0983 0.0959 -0.6467 488HEX C4 1726 3.825 1.253 1.387 -0.0502 0.8185 -0.0763 488HEX C5 1727 3.978 1.257 1.393 -0.0340 -0.0403 0.2262 488HEX C6 1728 4.018 1.192 1.526 0.1133 -0.3720 0.0211 489HEX C1 1729 2.822 2.440 0.754 0.2244 -0.6641 -0.4317 489HEX C2 1730 2.852 2.590 0.750 0.1664 -0.6488 -0.2879 489HEX C3 1731 2.768 2.649 0.636 0.0716 -0.5833 -0.1842 489HEX C4 1732 2.772 2.802 0.649 -0.0440 -0.5943 -0.0160 489HEX C5 1733 2.739 2.857 0.788 0.3246 0.0207 -0.1683 489HEX C6 1734 2.749 3.009 0.796 0.5008 0.0259 -0.4885 490HEX C1 1735 4.040 2.638 0.999 0.1170 0.4683 -0.0565 490HEX C2 1736 4.097 2.582 1.129 0.4308 0.1032 -0.3524 490HEX C3 1737 4.103 2.429 1.131 0.5258 0.1074 -0.3008 490HEX C4 1738 4.205 2.385 1.236 -0.1358 0.2970 0.4395 490HEX C5 1739 4.246 2.239 1.212 0.3081 0.5151 -0.1818 490HEX C6 1740 4.328 2.210 1.087 0.2958 0.1488 -0.1069 491HEX C1 1741 0.972 1.940 1.387 0.2683 -0.0946 0.2770 491HEX C2 1742 1.112 1.997 1.369 0.4115 -0.5143 0.0541 491HEX C3 1743 1.168 2.058 1.497 0.1566 -0.1562 -0.0030 491HEX C4 1744 1.122 2.203 1.508 0.1287 -0.1541 -0.1478 491HEX C5 1745 1.199 2.275 1.619 -0.0603 -0.5590 0.2501 491HEX C6 1746 1.135 2.412 1.644 -0.1778 -0.5806 0.0674 492HEX C1 1747 5.528 0.472 1.284 -0.0088 -0.0239 1.3461 492HEX C2 1748 5.654 0.550 1.325 0.4083 0.0979 -0.1206 492HEX C3 1749 5.627 0.700 1.326 -0.1357 -0.0000 0.2265 492HEX C4 1750 5.755 0.782 1.339 -0.1338 0.1064 -0.3961 492HEX C5 1751 5.714 0.927 1.367 0.0849 0.1338 -0.2155 492HEX C6 1752 5.832 0.995 1.437 -0.0202 -0.4829 0.5744 493HEX C1 1753 5.508 1.953 2.401 -0.1328 -0.2612 -0.1023 493HEX C2 1754 5.411 2.052 2.336 -0.1972 -0.1091 0.2248 493HEX C3 1755 5.466 2.195 2.341 0.1299 -0.1927 -0.8128 493HEX C4 1756 5.367 2.296 2.284 0.2114 0.0461 -0.5363 493HEX C5 1757 5.415 2.391 2.174 0.3010 -0.1252 -0.6453 493HEX C6 1758 5.309 2.496 2.141 0.1289 -0.0921 0.0026 494HEX C1 1759 4.443 2.976 0.201 0.0379 -0.9209 0.5650 494HEX C2 1760 4.315 2.892 0.208 -0.6927 0.1626 0.4431 494HEX C3 1761 4.343 2.747 0.246 0.0354 0.2159 0.1379 494HEX C4 1762 4.215 2.694 0.311 0.2936 -0.3652 0.1771 494HEX C5 1763 4.254 2.550 0.346 -0.0117 -0.5019 -0.0331 494HEX C6 1764 4.322 2.563 0.483 -0.5869 0.0514 0.2089 495HEX C1 1765 0.542 0.214 2.566 -0.1335 -0.1858 -0.1215 495HEX C2 1766 0.438 0.315 2.516 0.4323 0.3933 -0.1347 495HEX C3 1767 0.341 0.264 2.409 0.0581 1.0667 -0.1235 495HEX C4 1768 0.217 0.211 2.480 0.4527 -0.0673 -0.2605 495HEX C5 1769 0.093 0.191 2.392 0.2247 0.4125 -0.0511 495HEX C6 1770 0.037 0.309 2.314 0.7990 0.4175 -0.4559 496HEX C1 1771 3.259 2.102 1.892 -0.4125 -0.1100 -0.3182 496HEX C2 1772 3.306 2.048 2.028 -0.3747 0.7537 0.0152 496HEX C3 1773 3.372 2.153 2.117 -0.3408 0.3436 0.4741 496HEX C4 1774 3.509 2.190 2.060 -0.5001 0.2286 0.0128 496HEX C5 1775 3.597 2.274 2.154 0.0874 -0.3807 0.0190 496HEX C6 1776 3.690 2.179 2.229 0.5593 0.6165 0.7045 497HEX C1 1777 5.116 0.367 1.028 -0.2965 -0.2839 0.2269 497HEX C2 1778 5.103 0.502 1.100 0.0291 -0.0751 -0.0999 497HEX C3 1779 4.957 0.508 1.146 0.0473 0.1088 -0.0629 497HEX C4 1780 4.941 0.639 1.223 0.4562 0.0220 0.1708 497HEX C5 1781 4.798 0.653 1.276 0.5303 0.0634 0.3605 497HEX C6 1782 4.762 0.549 1.383 0.6762 -0.2048 0.1530 498HEX C1 1783 5.580 2.329 1.427 -0.2916 0.6668 0.0810 498HEX C2 1784 5.502 2.247 1.324 0.3736 -0.3222 0.3469 498HEX C3 1785 5.582 2.218 1.197 0.0262 -0.0395 0.0606 498HEX C4 1786 5.620 2.343 1.118 -0.2312 0.0165 0.0233 498HEX C5 1787 5.501 2.386 1.032 -0.0714 -0.2960 -0.3603 498HEX C6 1788 5.524 2.517 0.958 -0.3379 -0.1215 -0.1332 499HEX C1 1789 0.537 0.471 1.477 0.0786 0.1090 0.1249 499HEX C2 1790 0.418 0.496 1.384 0.2053 -0.6415 -0.2398 499HEX C3 1791 0.451 0.586 1.266 0.0949 -0.3338 -0.0368 499HEX C4 1792 0.395 0.729 1.264 -0.1058 -0.4126 -0.0581 499HEX C5 1793 0.243 0.735 1.255 -0.0994 -0.2504 -0.0626 499HEX C6 1794 0.184 0.865 1.198 0.1171 0.0811 0.4669 500HEX C1 1795 2.779 0.495 2.772 0.0761 0.5406 0.3237 500HEX C2 1796 2.708 0.623 2.728 0.2283 0.5728 0.1704 500HEX C3 1797 2.763 0.673 2.594 -0.1837 0.3068 -0.0984 500HEX C4 1798 2.744 0.577 2.477 -0.0223 0.3691 -0.1758 500HEX C5 1799 2.836 0.607 2.358 0.2384 0.0488 -0.0571 500HEX C6 1800 2.802 0.736 2.282 0.2853 0.3788 0.4755 501HEX C1 1801 2.782 0.889 1.333 -0.2062 -0.2264 -0.2455 501HEX C2 1802 2.808 0.852 1.187 0.3071 0.1525 -0.2520 501HEX C3 1803 2.847 0.979 1.111 -0.0060 0.5600 0.2647 501HEX C4 1804 2.865 0.973 0.959 0.3676 -0.1729 0.3352 501HEX C5 1805 2.874 1.118 0.911 -0.0498 -0.1658 0.2734 501HEX C6 1806 2.851 1.101 0.761 -0.0450 0.0965 0.2424 502HEX C1 1807 5.148 2.448 1.228 -0.6308 0.6515 -0.8267 502HEX C2 1808 5.153 2.458 1.381 -0.0465 -0.3032 -0.7719 502HEX C3 1809 5.059 2.356 1.446 0.1418 0.1251 0.1958 502HEX C4 1810 5.084 2.336 1.595 0.2037 0.4705 0.2322 502HEX C5 1811 5.016 2.206 1.640 -0.2126 0.6465 0.1186 502HEX C6 1812 4.863 2.209 1.641 -0.2364 -0.1571 -0.3537 503HEX C1 1813 3.057 0.568 0.859 0.7626 0.4943 -0.1499 503HEX C2 1814 3.004 0.640 0.734 -0.4082 -0.5801 -0.2913 503HEX C3 1815 3.111 0.732 0.676 -0.2040 -0.5093 0.1944 503HEX C4 1816 3.051 0.785 0.546 0.4727 0.2125 0.1672 503HEX C5 1817 3.121 0.915 0.506 -0.1248 0.4269 -0.1920 503HEX C6 1818 3.268 0.886 0.475 0.0175 0.3198 0.5675 504HEX C1 1819 6.004 2.183 0.005 0.4141 -0.0233 -0.6390 504HEX C2 1820 5.900 2.181 -0.106 0.0037 0.1640 -0.2618 504HEX C3 1821 5.962 2.192 -0.246 0.0938 0.4564 -0.1979 504HEX C4 1822 6.011 2.333 -0.280 1.0202 0.3354 0.6042 504HEX C5 1823 6.077 2.345 -0.418 0.0479 -0.6036 0.0442 504HEX C6 1824 6.126 2.487 -0.445 -0.0997 -0.5258 0.1831 505HEX C1 1825 5.116 0.753 1.503 0.1515 -0.8272 -0.2551 505HEX C2 1826 5.239 0.842 1.519 -0.0154 -0.6169 -0.1413 505HEX C3 1827 5.320 0.789 1.638 -0.1369 -0.2401 0.1107 505HEX C4 1828 5.435 0.885 1.666 0.0687 -0.4559 0.0060 505HEX C5 1829 5.496 0.856 1.803 0.1388 0.1083 0.0940 505HEX C6 1830 5.605 0.963 1.816 0.5444 -0.3382 0.3863 506HEX C1 1831 3.320 1.004 0.888 0.8473 -0.3391 0.0612 506HEX C2 1832 3.462 1.041 0.845 0.5892 -0.3033 -0.7891 506HEX C3 1833 3.577 0.953 0.894 -0.0028 -0.6532 -0.0007 506HEX C4 1834 3.705 0.979 0.814 -0.0663 0.4079 0.2285 506HEX C5 1835 3.815 1.023 0.912 0.0634 -0.0675 0.3025 506HEX C6 1836 3.932 1.093 0.843 -0.3949 -0.1421 -0.5724 507HEX C1 1837 0.473 2.252 2.643 -0.1883 0.4836 0.1730 507HEX C2 1838 0.454 2.367 2.742 0.3341 0.3696 0.4102 507HEX C3 1839 0.365 2.318 2.857 -0.2460 0.3871 -0.0259 507HEX C4 1840 0.318 2.415 2.965 0.2005 0.0528 0.4724 507HEX C5 1841 0.432 2.478 3.046 0.4232 -0.2621 0.4056 507HEX C6 1842 0.387 2.559 3.168 0.4212 -0.1815 0.3512 508HEX C1 1843 4.257 2.348 0.781 -0.1659 0.1285 -0.1257 508HEX C2 1844 4.190 2.240 0.696 -0.2916 0.2185 -0.1406 508HEX C3 1845 4.053 2.202 0.753 -0.1735 0.2218 0.1445 508HEX C4 1846 4.048 2.118 0.881 0.3330 -0.2207 -0.1229 508HEX C5 1847 3.900 2.084 0.899 0.1734 0.0660 -0.8362 508HEX C6 1848 3.894 1.931 0.900 -0.6942 0.0913 -0.2562 509HEX C1 1849 5.835 1.254 0.609 -0.3352 -0.3906 0.1040 509HEX C2 1850 5.777 1.190 0.483 -0.2121 -0.0389 -0.1333 509HEX C3 1851 5.875 1.118 0.389 -0.0661 -0.0582 0.0337 509HEX C4 1852 5.899 0.978 0.446 0.0760 0.1657 0.5304 509HEX C5 1853 6.021 0.935 0.364 0.0373 0.1361 0.4883 509HEX C6 1854 6.056 0.790 0.399 0.1848 -0.0955 -0.5814 510HEX C1 1855 3.609 1.454 0.861 -0.1431 -0.2421 0.1380 510HEX C2 1856 3.707 1.571 0.858 -0.3449 -0.0788 -0.1960 510HEX C3 1857 3.814 1.533 0.755 -0.1757 0.3077 -0.1687 510HEX C4 1858 3.938 1.622 0.760 -0.3138 0.4458 0.9134 510HEX C5 1859 4.052 1.564 0.676 -0.5979 0.4573 0.5201 510HEX C6 1860 4.030 1.560 0.524 -0.1248 0.1116 0.4588 511HEX C1 1861 6.008 2.220 0.436 -0.0538 -0.3600 -0.1610 511HEX C2 1862 6.148 2.280 0.428 -0.2271 0.1949 0.8262 511HEX C3 1863 6.241 2.162 0.400 -0.4836 0.1395 0.2083 511HEX C4 1864 6.390 2.198 0.399 -0.4677 0.0658 -0.4229 511HEX C5 1865 6.475 2.091 0.329 0.1142 0.0631 0.2808 511HEX C6 1866 6.442 2.080 0.180 -0.2822 -0.1259 0.3819 512HEX C1 1867 0.922 1.283 1.715 -0.2067 0.2792 0.4258 512HEX C2 1868 0.814 1.235 1.812 -0.1507 -0.1308 0.2838 512HEX C3 1869 0.861 1.235 1.957 0.2247 -0.1004 0.1641 512HEX C4 1870 0.763 1.193 2.067 0.0020 0.2732 0.1111 512HEX C5 1871 0.821 1.071 2.140 -0.2563 -0.0078 -0.1513 512HEX C6 1872 0.752 1.064 2.277 0.0067 -0.3613 -0.0353 513HEX C1 1873 3.725 2.987 2.759 -0.2011 0.2536 0.7875 513HEX C2 1874 3.710 2.873 2.859 -0.4207 -0.5912 -0.1940 513HEX C3 1875 3.572 2.884 2.925 -0.3586 0.7076 -0.2484 513HEX C4 1876 3.576 2.986 3.039 -0.1001 0.5020 -0.0720 513HEX C5 1877 3.444 2.990 3.116 -0.0261 -0.4212 0.1180 513HEX C6 1878 3.424 3.109 3.211 -0.2819 -0.2723 -0.1204 514HEX C1 1879 3.756 1.762 2.280 -0.2388 0.0628 -0.0288 514HEX C2 1880 3.733 1.645 2.376 -0.0588 0.2468 0.2395 514HEX C3 1881 3.799 1.674 2.512 0.0724 -0.3285 0.3015 514HEX C4 1882 3.948 1.644 2.516 0.0207 -0.6109 0.1185 514HEX C5 1883 4.014 1.673 2.651 -0.3306 0.0457 0.1530 514HEX C6 1884 4.059 1.819 2.664 -0.0640 -0.0122 -0.1066 515HEX C1 1885 4.426 0.723 2.662 -0.2886 -0.1196 -0.5540 515HEX C2 1886 4.465 0.871 2.674 -0.8905 -0.0213 0.2658 515HEX C3 1887 4.482 0.906 2.822 -0.2599 0.0235 0.1852 515HEX C4 1888 4.514 1.051 2.858 -0.4074 -0.0839 0.7594 515HEX C5 1889 4.655 1.037 2.916 -0.3762 0.0936 0.7272 515HEX C6 1890 4.712 1.165 2.979 0.2987 0.2667 -0.2099 516HEX C1 1891 2.487 2.252 2.481 0.1811 -0.3679 -0.1898 516HEX C2 1892 2.584 2.257 2.363 0.5715 0.3359 0.1559 516HEX C3 1893 2.531 2.199 2.232 0.3014 0.9562 -0.0078 516HEX C4 1894 2.650 2.187 2.136 0.1158 0.2982 -0.1589 516HEX C5 1895 2.632 2.079 2.030 0.0793 -0.0716 0.2207 516HEX C6 1896 2.754 2.102 1.941 -0.3305 -0.0597 -0.3490 517HEX C1 1897 3.358 1.785 2.619 0.1203 -0.1930 0.0328 517HEX C2 1898 3.358 1.633 2.639 0.0917 -0.1939 0.0255 517HEX C3 1899 3.304 1.543 2.528 0.0366 -0.4152 0.2315 517HEX C4 1900 3.256 1.407 2.579 0.6134 -0.6879 0.0537 517HEX C5 1901 3.170 1.332 2.478 -0.3387 0.2754 0.1349 517HEX C6 1902 3.043 1.394 2.418 -0.1738 0.4187 -0.0696 518HEX C1 1903 5.549 0.181 0.181 -0.0022 0.0042 -0.6032 518HEX C2 1904 5.537 0.322 0.239 0.0367 -0.4438 0.5353 518HEX C3 1905 5.590 0.361 0.377 0.1885 -0.1254 0.3875 518HEX C4 1906 5.553 0.507 0.403 -0.3133 -0.2941 0.6312 518HEX C5 1907 5.622 0.560 0.529 0.2909 0.1127 0.1402 518HEX C6 1908 5.608 0.711 0.549 0.1411 0.0246 0.7064 519HEX C1 1909 2.907 1.231 0.301 -0.3971 0.1195 0.5176 519HEX C2 1910 3.034 1.244 0.216 -0.6442 -0.1012 0.1128 519HEX C3 1911 3.009 1.323 0.087 0.1140 0.2420 0.1738 519HEX C4 1912 3.132 1.326 -0.003 0.0797 -0.2883 0.1093 519HEX C5 1913 3.255 1.399 0.053 0.0877 -0.1074 -0.1421 519HEX C6 1914 3.371 1.394 -0.046 0.2526 0.1949 0.0346 520HEX C1 1915 3.790 0.048 0.591 -0.2468 -0.6125 0.1824 520HEX C2 1916 3.845 -0.051 0.487 -0.0422 0.1012 -0.3974 520HEX C3 1917 3.775 -0.010 0.357 -0.3244 0.0756 -0.2552 520HEX C4 1918 3.834 0.120 0.302 -0.2448 -0.1968 -0.8198 520HEX C5 1919 3.976 0.107 0.248 0.2300 -0.2347 0.4010 520HEX C6 1920 4.027 0.246 0.208 -0.5682 0.0369 0.3165 521HEX C1 1921 0.225 1.579 1.005 0.5135 0.0426 0.4049 521HEX C2 1922 0.366 1.563 0.949 0.4448 -0.2907 0.3213 521HEX C3 1923 0.366 1.611 0.803 -0.0248 -0.1140 0.3780 521HEX C4 1924 0.512 1.589 0.764 -0.1195 -0.3749 0.1724 521HEX C5 1925 0.533 1.620 0.615 -0.0108 0.0278 0.2697 521HEX C6 1926 0.497 1.765 0.585 0.6654 0.0135 -0.6525 522HEX C1 1927 4.137 1.175 0.252 -0.2260 0.0727 -0.2346 522HEX C2 1928 4.107 1.220 0.109 -0.0645 0.5805 -0.1109 522HEX C3 1929 4.054 1.118 0.009 0.3660 0.2065 0.0408 522HEX C4 1930 4.161 1.022 -0.044 -0.0352 0.0873 -0.5608 522HEX C5 1931 4.104 0.907 -0.127 0.2005 -0.0521 -0.5282 522HEX C6 1932 4.036 0.802 -0.038 0.6394 -0.4563 -0.6620 523HEX C1 1933 3.376 0.498 0.581 -0.4035 -0.0940 0.0744 523HEX C2 1934 3.421 0.436 0.713 -0.3297 0.2845 0.2262 523HEX C3 1935 3.547 0.508 0.763 -0.4780 0.3974 0.4410 523HEX C4 1936 3.583 0.462 0.904 0.2473 -0.1623 0.0773 523HEX C5 1937 3.673 0.569 0.968 0.0039 -0.1774 0.4454 523HEX C6 1938 3.706 0.529 1.112 0.3970 -0.2072 0.3475 524HEX C1 1939 3.676 2.331 0.782 -0.7181 -0.1625 -0.0526 524HEX C2 1940 3.562 2.428 0.752 0.0219 0.6153 -0.3987 524HEX C3 1941 3.535 2.523 0.870 0.0615 0.0223 0.0938 524HEX C4 1942 3.651 2.610 0.917 -0.0516 0.1030 0.2224 524HEX C5 1943 3.683 2.732 0.831 -0.0034 0.5653 0.8851 524HEX C6 1944 3.570 2.835 0.817 -0.2792 0.2135 0.4887 525HEX C1 1945 3.560 2.748 2.328 -0.1834 0.3631 -0.1759 525HEX C2 1946 3.493 2.802 2.454 -0.8540 -0.4431 -0.1716 525HEX C3 1947 3.434 2.685 2.534 -0.2275 -0.4693 0.2645 525HEX C4 1948 3.538 2.612 2.618 0.3133 -0.2724 -0.2207 525HEX C5 1949 3.479 2.473 2.646 0.2139 -0.2490 -0.3132 525HEX C6 1950 3.477 2.383 2.523 -0.2559 -0.6207 -0.0368 526HEX C1 1951 5.679 0.026 2.303 -0.3617 0.3603 -0.0631 526HEX C2 1952 5.762 -0.050 2.199 -0.3016 0.6214 -0.2080 526HEX C3 1953 5.680 -0.046 2.069 0.0514 0.4190 -0.4383 526HEX C4 1954 5.743 -0.130 1.958 0.1732 0.1753 -0.1867 526HEX C5 1955 5.708 -0.277 1.984 0.3295 0.0894 -0.4657 526HEX C6 1956 5.567 -0.321 1.944 0.3080 -0.1489 -0.1290 527HEX C1 1957 0.042 0.213 1.801 0.0714 -0.6579 0.0144 527HEX C2 1958 -0.011 0.219 1.658 -0.2115 -0.0173 0.1402 527HEX C3 1959 -0.082 0.089 1.622 0.0804 -0.0699 -0.2620 527HEX C4 1960 -0.139 0.089 1.480 0.5878 0.8702 -0.4685 527HEX C5 1961 -0.268 0.172 1.475 0.0589 0.1235 0.4987 527HEX C6 1962 -0.382 0.108 1.554 0.0064 -0.7269 -0.2562 528HEX C1 1963 5.772 1.497 0.019 -0.2769 0.1339 0.4672 528HEX C2 1964 5.829 1.508 0.161 0.5395 0.2375 0.1373 528HEX C3 1965 5.775 1.628 0.239 0.0190 0.1485 -0.0861 528HEX C4 1966 5.779 1.769 0.179 -0.3662 0.1132 -0.2030 528HEX C5 1967 5.685 1.848 0.270 -0.1704 -0.0249 0.1207 528HEX C6 1968 5.674 1.992 0.219 0.0849 0.1906 0.6583 529HEX C1 1969 0.483 0.148 0.534 -0.6907 0.1003 0.2662 529HEX C2 1970 0.505 -0.003 0.525 0.2409 0.2124 0.5101 529HEX C3 1971 0.389 -0.082 0.585 0.1355 -0.1749 -0.1836 529HEX C4 1972 0.410 -0.233 0.577 0.0652 -0.1836 -0.2038 529HEX C5 1973 0.298 -0.324 0.627 0.3289 -0.2950 0.1884 529HEX C6 1974 0.321 -0.463 0.568 -0.1705 -0.1971 -0.2426 530HEX C1 1975 3.029 0.345 0.140 -0.0889 -0.3018 -0.3529 530HEX C2 1976 3.160 0.425 0.133 -0.1388 -0.1845 0.0275 530HEX C3 1977 3.145 0.571 0.177 0.0729 -0.1616 0.0246 530HEX C4 1978 3.053 0.667 0.101 -0.0586 -0.2301 0.0960 530HEX C5 1979 3.088 0.812 0.135 0.2937 -0.2703 -0.0889 530HEX C6 1980 2.993 0.915 0.073 -0.8514 -0.8819 0.6253 531HEX C1 1981 4.641 0.550 2.245 -0.4399 0.0003 -0.4250 531HEX C2 1982 4.488 0.549 2.246 -0.4367 -0.4371 0.2446 531HEX C3 1983 4.421 0.679 2.201 0.2808 0.1062 0.7202 531HEX C4 1984 4.463 0.790 2.297 0.4655 0.4628 0.2284 531HEX C5 1985 4.394 0.925 2.273 0.1184 0.2963 0.2978 531HEX C6 1986 4.244 0.923 2.304 -0.1139 -0.3036 -0.7989 532HEX C1 1987 2.588 1.101 2.321 -0.3568 0.1223 -0.2349 532HEX C2 1988 2.730 1.112 2.265 -0.3527 -0.1886 -0.2868 532HEX C3 1989 2.744 1.088 2.115 -0.2293 -0.0215 -0.3016 532HEX C4 1990 2.692 1.207 2.034 0.1637 0.2760 -0.1238 532HEX C5 1991 2.734 1.195 1.888 0.2419 0.5736 -0.1252 532HEX C6 1992 2.674 1.081 1.806 0.5284 0.1496 0.2482 533HEX C1 1993 1.184 1.598 1.737 0.0515 0.5921 -0.8595 533HEX C2 1994 1.164 1.718 1.830 0.4572 0.0091 0.0018 533HEX C3 1995 1.156 1.692 1.980 0.2045 -0.6952 -0.1296 533HEX C4 1996 1.125 1.821 2.057 0.0734 -0.6712 -0.2221 533HEX C5 1997 1.133 1.803 2.209 -0.5211 0.8271 -0.0006 533HEX C6 1998 1.028 1.701 2.255 0.0118 -0.0013 -0.5894 534HEX C1 1999 2.994 0.303 2.010 0.0232 0.2564 0.7909 534HEX C2 2000 2.952 0.168 2.068 -0.1942 0.0205 0.0955 534HEX C3 2001 3.067 0.069 2.090 -0.0498 0.1846 0.0778 534HEX C4 2002 3.139 0.102 2.220 0.0287 0.2018 0.0303 534HEX C5 2003 3.277 0.041 2.241 -0.2377 -0.2152 0.5873 534HEX C6 2004 3.392 0.105 2.164 -0.4032 -0.1970 0.3556 535HEX C1 2005 5.225 0.097 0.782 0.1867 -0.0325 -0.0795 535HEX C2 2006 5.124 0.015 0.863 0.2654 0.5988 0.6737 535HEX C3 2007 5.178 -0.128 0.878 0.4152 0.5476 -0.3105 535HEX C4 2008 5.190 -0.208 0.748 0.1973 0.1309 -0.0758 535HEX C5 2009 5.219 -0.356 0.768 0.2000 0.1352 -0.0506 535HEX C6 2010 5.199 -0.434 0.638 0.1759 0.2016 -0.0866 536HEX C1 2011 0.437 2.335 0.853 0.4787 -0.2642 -0.2669 536HEX C2 2012 0.404 2.410 0.982 -0.2027 -0.0501 -0.5643 536HEX C3 2013 0.388 2.561 0.961 0.0588 0.0792 0.1449 536HEX C4 2014 0.376 2.629 1.097 0.1418 0.2444 0.0690 536HEX C5 2015 0.341 2.777 1.076 0.3540 0.3730 0.5930 536HEX C6 2016 0.190 2.795 1.060 0.3464 -0.4080 -0.3645 537HEX C1 2017 4.212 1.008 0.546 -0.1075 -0.1033 0.0902 537HEX C2 2018 4.356 0.987 0.499 -0.0484 -0.1474 0.2883 537HEX C3 2019 4.392 0.846 0.452 -0.0885 0.1476 -0.6497 537HEX C4 2020 4.503 0.859 0.348 0.7262 0.5059 0.2563 537HEX C5 2021 4.560 0.733 0.282 -0.2922 -0.1533 0.6221 537HEX C6 2022 4.644 0.763 0.158 -0.2517 -0.0922 0.6643 538HEX C1 2023 0.887 0.302 2.808 0.2068 -0.1484 0.2086 538HEX C2 2024 0.988 0.188 2.794 -0.1867 -0.5270 0.4347 538HEX C3 2025 0.932 0.069 2.715 0.1356 0.1019 -0.7781 538HEX C4 2026 1.031 -0.048 2.721 -0.2561 -0.1868 0.5539 538HEX C5 2027 1.024 -0.154 2.610 0.5399 0.4909 -0.1557 538HEX C6 2028 1.132 -0.259 2.638 0.3208 0.3760 0.2669 539HEX C1 2029 3.058 0.987 2.707 0.0854 -0.0243 0.4702 539HEX C2 2030 3.159 0.872 2.721 0.0259 -0.1993 -0.4336 539HEX C3 2031 3.307 0.906 2.702 -0.0541 0.3297 -0.1678 539HEX C4 2032 3.356 0.981 2.825 0.3717 -0.2123 -0.0040 539HEX C5 2033 3.506 1.012 2.827 0.4177 -0.4233 -0.1480 539HEX C6 2034 3.544 1.028 2.974 -0.1348 0.0824 -0.0580 540HEX C1 2035 0.334 0.918 0.111 0.5539 0.1003 -0.1963 540HEX C2 2036 0.282 1.059 0.081 -0.0243 -0.1771 -0.5301 540HEX C3 2037 0.245 1.069 -0.067 0.1892 -0.1507 -0.5820 540HEX C4 2038 0.188 1.207 -0.101 0.5360 0.2372 0.3665 540HEX C5 2039 0.058 1.264 -0.045 -0.0463 0.2743 -0.9753 540HEX C6 2040 -0.054 1.180 -0.106 -0.4884 -0.2152 0.4529 541HEX C1 2041 0.617 0.672 2.552 0.0809 -0.2257 -0.3022 541HEX C2 2042 0.484 0.708 2.485 -0.3120 -0.6867 0.2305 541HEX C3 2043 0.381 0.770 2.580 0.0947 0.3749 -0.0099 541HEX C4 2044 0.241 0.796 2.525 -0.0359 -0.2003 0.0444 541HEX C5 2045 0.174 0.666 2.478 -0.4940 0.0630 -0.0394 541HEX C6 2046 0.105 0.580 2.585 0.5614 -0.2955 0.3633 542HEX C1 2047 0.846 2.545 2.669 0.4437 -0.2072 0.0145 542HEX C2 2048 0.754 2.526 2.548 -0.0592 0.0367 0.3517 542HEX C3 2049 0.660 2.645 2.532 -0.2700 -0.1579 0.1318 542HEX C4 2050 0.547 2.609 2.435 -0.1224 0.0161 -0.1076 542HEX C5 2051 0.461 2.731 2.403 -0.1683 0.0912 0.2932 542HEX C6 2052 0.368 2.681 2.292 0.3915 0.0274 -0.1466 543HEX C1 2053 4.870 1.582 0.433 0.4462 0.3506 0.1817 543HEX C2 2054 4.924 1.446 0.391 0.2154 0.2442 0.2263 543HEX C3 2055 4.812 1.356 0.338 0.2744 0.1365 0.2829 543HEX C4 2056 4.841 1.210 0.302 -0.1404 0.2283 -0.4352 543HEX C5 2057 4.908 1.127 0.411 -0.2849 0.1569 -0.4003 543HEX C6 2058 4.904 0.978 0.376 0.0723 -0.1559 0.8413 544HEX C1 2059 0.875 0.191 0.372 0.3519 0.0914 0.5541 544HEX C2 2060 0.863 0.150 0.225 0.0799 -0.0939 0.6256 544HEX C3 2061 0.738 0.069 0.191 0.1200 0.0243 0.1890 544HEX C4 2062 0.739 0.007 0.052 0.0457 0.2393 0.0924 544HEX C5 2063 0.613 -0.072 0.019 -0.1327 0.6105 -0.1229 544HEX C6 2064 0.645 -0.148 -0.110 -0.6574 -0.4187 0.3422 545HEX C1 2065 5.629 0.380 2.161 0.6271 -0.1088 0.1897 545HEX C2 2066 5.527 0.437 2.259 0.5734 -0.0193 0.0813 545HEX C3 2067 5.570 0.583 2.271 0.1005 0.1401 -0.1131 545HEX C4 2068 5.470 0.661 2.356 0.2564 0.1521 0.0599 545HEX C5 2069 5.508 0.810 2.355 -0.5108 0.3482 -0.3965 545HEX C6 2070 5.487 0.869 2.215 0.1786 -0.2270 -0.7503 546HEX C1 2071 5.254 1.319 0.622 0.7558 0.2684 0.1198 546HEX C2 2072 5.287 1.199 0.711 -0.3358 0.3683 0.6822 546HEX C3 2073 5.436 1.204 0.747 -0.2630 -0.2058 0.4632 546HEX C4 2074 5.456 1.327 0.836 0.5068 0.2653 -0.3496 546HEX C5 2075 5.588 1.331 0.913 0.0901 0.6619 0.3537 546HEX C6 2076 5.557 1.317 1.063 -0.0436 0.5433 0.3153 547HEX C1 2077 5.887 0.058 0.599 -0.6242 -0.7365 -0.6525 547HEX C2 2078 5.969 0.040 0.471 0.3530 0.2120 -0.1790 547HEX C3 2079 5.994 -0.106 0.430 -0.0392 -0.0528 0.5052 547HEX C4 2080 5.872 -0.147 0.348 0.1224 0.4064 0.0259 547HEX C5 2081 5.913 -0.283 0.292 -0.1355 0.3088 0.0700 547HEX C6 2082 5.837 -0.320 0.165 0.6955 0.1380 -0.3883 548HEX C1 2083 4.574 0.210 2.058 0.5340 0.1037 -0.0515 548HEX C2 2084 4.647 0.103 2.138 0.4526 0.0514 -0.0464 548HEX C3 2085 4.560 0.032 2.241 -0.4604 0.5776 -0.4433 548HEX C4 2086 4.479 -0.078 2.172 -0.4878 0.3765 -0.0938 548HEX C5 2087 4.363 -0.132 2.257 -0.2563 -0.1441 -0.0999 548HEX C6 2088 4.423 -0.245 2.341 0.5856 0.2396 -0.1657 549HEX C1 2089 5.432 0.916 1.072 -0.1344 0.3667 -0.0196 549HEX C2 2090 5.289 0.927 1.019 -0.2193 0.2998 0.1929 549HEX C3 2091 5.183 0.950 1.127 -0.4517 0.0351 0.0226 549HEX C4 2092 5.040 0.955 1.072 -0.2207 0.4236 -0.5502 549HEX C5 2093 4.982 1.095 1.089 -0.1463 0.3799 0.0812 549HEX C6 2094 4.831 1.072 1.076 -0.0479 -0.1847 -0.0596 550HEX C1 2095 3.203 0.436 1.219 0.1371 0.5871 0.2258 550HEX C2 2096 3.168 0.377 1.356 0.1867 0.3018 0.1179 550HEX C3 2097 3.028 0.421 1.399 -0.0401 0.0745 -0.3872 550HEX C4 2098 2.973 0.333 1.512 0.4865 0.0983 -0.1063 550HEX C5 2099 2.847 0.395 1.573 0.3470 -0.3157 0.0330 550HEX C6 2100 2.802 0.321 1.698 0.3886 0.4693 0.5226 551HEX C1 2101 5.202 0.856 0.026 0.2387 0.3200 0.0126 551HEX C2 2102 5.223 0.705 0.044 0.3105 0.3286 0.0003 551HEX C3 2103 5.237 0.673 0.193 -0.5235 -0.1332 -0.0178 551HEX C4 2104 5.107 0.674 0.274 -0.3694 0.2934 0.2310 551HEX C5 2105 5.052 0.535 0.240 -0.1566 0.1020 0.6753 551HEX C6 2106 4.920 0.526 0.316 -0.7348 0.2827 -0.3063 552HEX C1 2107 0.955 0.268 0.939 0.2481 -0.0878 0.2132 552HEX C2 2108 0.962 0.120 0.980 0.2958 -0.2064 -0.2167 552HEX C3 2109 0.836 0.043 0.939 -0.0408 0.4400 -0.4116 552HEX C4 2110 0.705 0.115 0.968 -0.2511 -0.0927 -0.0355 552HEX C5 2111 0.578 0.056 0.906 -0.1454 0.2594 -0.5912 552HEX C6 2112 0.459 0.152 0.913 -0.4367 -0.1831 0.6499 553HEX C1 2113 4.657 2.316 0.454 0.1253 -0.0877 0.0401 553HEX C2 2114 4.736 2.249 0.341 -0.1187 -0.1872 -0.0740 553HEX C3 2115 4.700 2.306 0.204 0.1367 0.3583 0.0803 553HEX C4 2116 4.556 2.279 0.159 0.2753 -0.3421 0.0424 553HEX C5 2117 4.514 2.345 0.028 0.0840 -0.1483 0.1990 553HEX C6 2118 4.539 2.495 0.030 0.1378 -0.1501 -0.1783 554HEX C1 2119 0.592 2.513 1.979 -0.0284 -0.4102 -0.2591 554HEX C2 2120 0.479 2.547 1.883 -0.4086 -0.1833 0.2648 554HEX C3 2121 0.444 2.692 1.848 0.4403 -0.0278 0.0329 554HEX C4 2122 0.370 2.775 1.953 0.3755 0.2551 -0.2328 554HEX C5 2123 0.324 2.914 1.910 -0.2237 0.1103 -0.0656 554HEX C6 2124 0.241 2.976 2.022 0.6564 0.1018 0.5969 555HEX C1 2125 0.827 2.244 1.048 -0.8411 0.2245 0.0984 555HEX C2 2126 0.871 2.355 0.953 -0.0004 0.0922 0.3290 555HEX C3 2127 1.019 2.344 0.915 -0.1296 0.1696 -0.1991 555HEX C4 2128 1.052 2.222 0.829 0.3648 0.2716 -0.1568 555HEX C5 2129 1.049 2.262 0.682 0.3909 0.6163 -0.0625 555HEX C6 2130 1.105 2.154 0.589 -0.2520 -0.0613 0.3322 556HEX C1 2131 4.688 0.245 0.994 0.5000 0.6680 -0.5774 556HEX C2 2132 4.604 0.362 1.046 0.2277 0.1095 0.2527 556HEX C3 2133 4.455 0.351 1.010 0.3040 0.2384 -0.1048 556HEX C4 2134 4.397 0.489 1.041 -0.8542 -0.2189 -0.1889 556HEX C5 2135 4.430 0.585 0.926 -0.6340 -0.2452 -0.1490 556HEX C6 2136 4.388 0.731 0.949 -0.4777 -0.3297 0.7133 557HEX C1 2137 0.720 2.919 2.057 -0.3858 -0.0422 0.2283 557HEX C2 2138 0.640 3.044 2.096 -0.4026 -0.0254 0.1416 557HEX C3 2139 0.644 3.082 2.244 -0.2335 0.1903 0.0833 557HEX C4 2140 0.783 3.124 2.293 -0.1662 0.0438 0.0172 557HEX C5 2141 0.827 3.262 2.245 0.1375 0.0899 0.4239 557HEX C6 2142 0.973 3.299 2.273 0.2859 -0.4580 0.3716 558HEX C1 2143 5.375 1.280 2.000 0.0174 0.3859 1.1472 558HEX C2 2144 5.290 1.407 1.991 0.1825 0.4195 -0.0542 558HEX C3 2145 5.283 1.472 2.129 -0.3053 -0.0109 0.1252 558HEX C4 2146 5.219 1.611 2.125 -0.0748 0.1037 0.4242 558HEX C5 2147 5.271 1.699 2.239 0.0097 0.4104 0.1508 558HEX C6 2148 5.183 1.682 2.364 0.2619 -0.5730 0.2095 559HEX C1 2149 1.025 1.184 2.718 0.3073 -0.6326 -0.4817 559HEX C2 2150 1.069 1.077 2.818 0.2951 0.5970 0.8896 559HEX C3 2151 0.987 1.056 2.945 0.0845 -0.7235 0.5531 559HEX C4 2152 0.845 1.007 2.916 -0.0611 -0.1460 0.2931 559HEX C5 2153 0.770 0.940 3.031 -0.6740 0.4123 0.2254 559HEX C6 2154 0.646 0.856 2.997 -0.0081 -0.3210 -0.4108 560HEX C1 2155 0.257 1.018 2.125 -0.8117 0.9947 -0.0089 560HEX C2 2156 0.324 1.156 2.128 0.2208 0.5126 -0.3821 560HEX C3 2157 0.240 1.277 2.170 -0.5319 -0.0004 -0.3733 560HEX C4 2158 0.190 1.257 2.313 0.1755 -0.1184 -0.1387 560HEX C5 2159 0.123 1.384 2.366 0.3065 -0.2962 0.4606 560HEX C6 2160 0.127 1.375 2.519 0.6706 0.0525 0.4723 561HEX C1 2161 0.190 0.105 1.329 -0.1043 -0.6834 -0.0974 561HEX C2 2162 0.335 0.073 1.292 0.2514 0.0804 0.5961 561HEX C3 2163 0.408 -0.026 1.383 -0.3490 -0.4059 0.5648 561HEX C4 2164 0.476 0.045 1.500 -0.0286 0.6298 -0.2247 561HEX C5 2165 0.570 -0.050 1.574 -0.1338 0.5322 -0.2144 561HEX C6 2166 0.609 0.013 1.708 -0.7703 0.0191 0.2140 562HEX C1 2167 1.291 1.318 0.688 -0.5538 0.6324 0.5728 562HEX C2 2168 1.367 1.258 0.807 -0.6504 0.1907 0.4162 562HEX C3 2169 1.272 1.188 0.903 -0.3012 -0.2220 0.4607 562HEX C4 2170 1.345 1.118 1.018 0.2874 0.3266 0.4279 562HEX C5 2171 1.264 1.041 1.123 0.3544 -0.0107 0.2338 562HEX C6 2172 1.189 0.922 1.061 0.4938 0.1916 -0.3308 563HEX C1 2173 5.313 1.347 2.596 -0.1781 -0.3666 0.3094 563HEX C2 2174 5.398 1.300 2.477 -0.0059 0.0332 0.2714 563HEX C3 2175 5.504 1.403 2.439 0.0507 -0.0010 0.3355 563HEX C4 2176 5.594 1.361 2.323 0.0993 -0.5239 0.5585 563HEX C5 2177 5.703 1.257 2.349 0.2310 -0.3506 0.7002 563HEX C6 2178 5.769 1.205 2.221 -0.3789 0.1638 0.1720 564HEX C1 2179 4.054 1.977 2.147 0.2861 0.5834 -0.3388 564HEX C2 2180 4.091 1.985 1.999 0.1034 0.0342 -0.4146 564HEX C3 2181 4.031 2.107 1.930 -0.1964 0.3587 0.4194 564HEX C4 2182 4.065 2.114 1.781 -0.6246 0.2584 0.3153 564HEX C5 2183 3.994 2.231 1.714 -0.4804 0.3151 0.2602 564HEX C6 2184 4.041 2.236 1.569 -0.4147 -0.0602 0.2673 565HEX C1 2185 0.235 1.299 0.347 0.6217 0.3729 0.3330 565HEX C2 2186 0.110 1.387 0.364 0.1131 -0.3195 0.2143 565HEX C3 2187 0.143 1.516 0.439 0.1108 -0.5054 0.5376 565HEX C4 2188 0.020 1.587 0.497 -0.0058 -0.0236 -0.2779 565HEX C5 2189 0.052 1.734 0.523 0.2215 -0.1205 -0.0052 565HEX C6 2190 -0.071 1.809 0.575 0.2047 -0.1080 -0.0637 566HEX C1 2191 0.377 0.854 1.705 -0.3981 0.0092 0.5300 566HEX C2 2192 0.463 0.793 1.816 -0.0947 -0.2708 0.1414 566HEX C3 2193 0.423 0.648 1.846 0.0261 -0.3693 -0.1670 566HEX C4 2194 0.497 0.602 1.971 0.0435 -0.0243 -0.0488 566HEX C5 2195 0.502 0.451 1.995 -0.2799 -0.1343 -0.6575 566HEX C6 2196 0.538 0.375 1.868 1.0099 -0.1589 -0.2861 567HEX C1 2197 0.836 0.628 1.016 -0.0954 -0.5723 0.7056 567HEX C2 2198 0.792 0.624 0.869 0.3305 0.8490 0.5239 567HEX C3 2199 0.848 0.735 0.780 0.3879 0.4576 0.0716 567HEX C4 2200 0.829 0.694 0.634 -0.2869 -0.2430 0.3442 567HEX C5 2201 0.855 0.828 0.564 -0.3811 -0.2667 0.2643 567HEX C6 2202 0.823 0.823 0.414 -0.0801 0.0308 0.1904 568HEX C1 2203 3.644 0.373 2.634 0.6615 -0.0316 -0.3261 568HEX C2 2204 3.676 0.439 2.768 -0.2788 -0.1166 -0.0541 568HEX C3 2205 3.661 0.339 2.883 0.7423 -0.3188 -0.0907 568HEX C4 2206 3.687 0.398 3.021 -0.1164 -0.2352 0.0426 568HEX C5 2207 3.588 0.509 3.055 0.0887 -0.0570 0.0655 568HEX C6 2208 3.599 0.522 3.207 0.1122 0.6801 0.0046 569HEX C1 2209 0.272 1.731 0.109 0.4574 0.3456 -0.3966 569HEX C2 2210 0.147 1.681 0.037 0.4277 -0.1075 -0.0319 569HEX C3 2211 0.063 1.780 -0.044 1.1111 0.3450 -0.1966 569HEX C4 2212 0.153 1.844 -0.149 0.6186 0.3386 -0.6306 569HEX C5 2213 0.187 1.753 -0.266 0.5821 -0.1520 -0.2616 569HEX C6 2214 0.293 1.825 -0.350 0.0763 0.4104 -0.4284 570HEX C1 2215 6.017 1.573 1.438 0.3923 0.4229 0.0764 570HEX C2 2216 5.975 1.432 1.478 -0.1320 0.5573 0.0048 570HEX C3 2217 6.047 1.396 1.608 0.1729 0.1328 -0.2778 570HEX C4 2218 5.987 1.285 1.694 0.2094 0.2857 -0.0510 570HEX C5 2219 6.042 1.275 1.836 -0.0874 -0.4416 0.0184 570HEX C6 2220 5.951 1.177 1.911 -0.0537 -0.6389 -0.1997 571HEX C1 2221 1.417 2.541 2.304 -0.4832 -0.3780 -0.1319 571HEX C2 2222 1.417 2.472 2.441 0.1235 0.0685 0.0978 571HEX C3 2223 1.465 2.567 2.551 -0.2485 0.0158 0.3038 571HEX C4 2224 1.472 2.488 2.682 -0.0233 0.0922 0.3369 571HEX C5 2225 1.494 2.595 2.789 -0.7630 0.2149 0.3721 571HEX C6 2226 1.537 2.537 2.925 0.0234 -0.1529 -0.0269 572HEX C1 2227 4.547 2.526 2.010 -0.0896 0.3315 -0.2710 572HEX C2 2228 4.619 2.652 1.961 -0.4276 0.5838 -0.1182 572HEX C3 2229 4.752 2.609 1.900 -0.3393 0.0817 0.4252 572HEX C4 2230 4.859 2.718 1.910 -0.0634 -0.0842 -0.6060 572HEX C5 2231 4.990 2.704 1.832 0.3870 -0.3424 0.1827 572HEX C6 2232 5.059 2.841 1.833 0.0567 -0.1688 -0.1978 573HEX C1 2233 5.878 1.791 1.002 0.5986 -0.3165 0.3998 573HEX C2 2234 5.774 1.830 1.107 -0.2253 -0.3723 -0.3872 573HEX C3 2235 5.636 1.764 1.099 -0.0818 -0.7118 -0.0476 573HEX C4 2236 5.536 1.825 1.197 0.1668 -0.2894 -0.0557 573HEX C5 2237 5.592 1.816 1.339 0.4403 0.3006 -0.1238 573HEX C6 2238 5.481 1.861 1.434 0.4433 -0.2828 0.1638 574HEX C1 2239 2.952 0.266 0.539 -0.6064 -0.2977 -1.0576 574HEX C2 2240 3.060 0.192 0.461 0.1568 -0.5836 0.2420 574HEX C3 2241 3.007 0.059 0.406 -0.5471 -0.3871 0.4388 574HEX C4 2242 3.119 -0.025 0.344 -0.3764 0.3879 -0.3336 574HEX C5 2243 3.084 -0.143 0.253 0.0284 0.0116 -0.0068 574HEX C6 2244 3.019 -0.266 0.317 0.0651 0.1922 0.3828 575HEX C1 2245 0.169 1.988 1.076 -0.0471 0.0317 -0.4643 575HEX C2 2246 0.212 2.057 0.947 -0.0245 0.3828 -0.2715 575HEX C3 2247 0.084 2.087 0.868 -0.3752 -0.1094 0.1019 575HEX C4 2248 0.052 2.236 0.880 0.0744 0.0076 -0.1216 575HEX C5 2249 -0.055 2.289 0.785 0.0203 -0.6685 -0.4428 575HEX C6 2250 -0.183 2.206 0.787 -0.4577 0.0655 -0.0058 576HEX C1 2251 4.666 2.916 0.548 0.4103 -0.3029 -0.0448 576HEX C2 2252 4.702 2.768 0.531 -0.1847 -0.3664 -0.8134 576HEX C3 2253 4.832 2.743 0.454 0.2678 0.3161 -0.2868 576HEX C4 2254 4.812 2.745 0.303 -0.3053 -0.3309 -0.2280 576HEX 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2381 0.828 1.046 1.277 -0.7961 0.3291 0.7845 597HEX C6 2382 0.897 0.960 1.382 0.0201 -0.2953 -0.2461 598HEX C1 2383 4.962 1.455 0.867 -0.0872 -0.2253 -0.4172 598HEX C2 2384 4.851 1.387 0.785 -0.1090 -0.0044 -0.5725 598HEX C3 2385 4.714 1.419 0.846 0.2459 -0.0270 0.2555 598HEX C4 2386 4.613 1.359 0.748 0.1066 0.3946 0.1384 598HEX C5 2387 4.474 1.363 0.812 0.0374 0.4566 -0.0161 598HEX C6 2388 4.366 1.268 0.760 -0.3113 1.0861 -0.4517 599HEX C1 2389 4.581 1.899 2.189 0.0355 -0.3194 -0.1304 599HEX C2 2390 4.731 1.915 2.165 0.0467 -0.0267 0.1222 599HEX C3 2391 4.753 2.053 2.102 -0.2280 0.3243 0.7909 599HEX C4 2392 4.899 2.097 2.092 -0.3185 0.4013 -0.2830 599HEX C5 2393 4.898 2.237 2.031 0.5378 0.3332 -0.4556 599HEX C6 2394 5.035 2.284 1.980 0.5633 0.1351 -0.5700 600HEX C1 2395 0.959 0.756 1.975 0.5485 -0.1473 -0.3794 600HEX C2 2396 0.895 0.794 1.841 -0.1881 -0.1464 -0.0298 600HEX C3 2397 0.944 0.704 1.728 -0.2246 -0.4582 0.2025 600HEX C4 2398 1.092 0.715 1.691 -0.2329 -0.1031 0.2734 600HEX C5 2399 1.156 0.617 1.592 -0.3797 -0.1343 0.2082 600HEX C6 2400 1.085 0.604 1.458 0.3575 -0.0035 -0.2018 6.03066 3.01533 3.01533 regressiontests-2026.2/complex/pull_cylinder/grompp.mdp000066400000000000000000000136611510733302300233760ustar00rootroot00000000000000 ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0 dt = 0.002 nsteps = 20 ; For exact run continuation or redoing part of a run init_step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = linear ; number of steps for center of mass motion removal nstcomm = 20 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld_seed = 1993 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 20 nstvout = 20 nstfout = 20 ; Output frequency for energies to log file and energy file nstlog = 20 nstcalcenergy = 20 nstenergy = 20 ; Output frequency and precision for .xtc file nstxtcout = 0 xtc-precision = 1000 ; This selects the subset of atoms for the .xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; Selection of energy groups energygrps = ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (group: using charge groups, Verlet: particle based cut-off's) cutoff-scheme = verlet ; nblist update frequency nstlist = 10 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy drift due to the verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-drift = 0.005 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 0.9 ; long-range cut-off for switched potentials rlistlong = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = reaction-field rcoulomb-switch = 0 rcoulomb = 0.9 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon-rf = 0 ; Method for doing Van der Waals vdw-type = cut-off ; cut-off lengths rvdw-switch = 0 rvdw = 0.9 ; Apply long range dispersion corrections for Energy and Pressure DispCorr = EnerPres ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Seperate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 56 fourier_ny = 28 fourier_nz = 28 ; EWALD/PME/PPPM parameters pme_order = 4 ewald_rtol = 1e-05 ewald-geometry = 3d epsilon_surface = 0 optimize_fft = no ; Temperature coupling Tcoupl = v-rescale nsttcouple = 10 nh-chain-length = 10 ; Groups to couple separately tc-grps = System ; Time constant (ps) and reference temperature (K) tau_t = 0.5 ref_t = 298 ; pressure coupling pcoupl = No Pcoupltype = isotropic nstpcouple = -1 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 2.0 compressibility = 4.5e-5 ref_p = 1.0 ; OPTIONS FOR BONDS constraints = all-bonds ; Type of constraint algorithm constraint-algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = no ; Relative tolerance of shake shake-tol = 1e-04 ; Highest order in the expansion of the constraint coupling matrix lincs-order = 4 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 1 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; COM PULLING pull = yes ; Cylinder radius for dynamic reaction force groups (nm) pull-cylinder-r = 1.2 ; Number of pull groups pull-ngroups = 3 ; Number of pull coordinates pull-ncoords = 3 pull-nstxout = 0 pull-nstfout = 0 pull-group1-name = HEX pull-group2-name = r_1 pull-group3-name = r_2 pull-coord1-groups = 1 2 pull-coord1-type = umbrella pull-coord1-geometry = cylinder pull-coord1-dim = Y N N pull-coord1-vec = 1 0 0 pull-coord1-init = 2.0 pull-coord1-k = 1000 pull-coord2-groups = 1 3 pull-coord2-type = umbrella pull-coord2-dim = Y N N pull-coord2-geometry = cylinder pull-coord2-vec = 1 0 0 pull-coord2-init = -2.0 pull-coord2-k = 1000 pull-coord3-groups = 2 3 pull-coord3-type = umbrella pull-coord3-dim = N Y Y pull-coord3-geometry = distance pull-coord3-init = 1.2 pull-coord3-k = 100 regressiontests-2026.2/complex/pull_cylinder/index.ndx000066400000000000000000001232631510733302300232120ustar00rootroot00000000000000[ System ] 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 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2314 2315 2316 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 2363 2364 2365 2366 2367 2368 2369 2370 2371 2372 2373 2374 2375 2376 2377 2378 2379 2380 2381 2382 2383 2384 2385 2386 2387 2388 2389 2390 2391 2392 2393 2394 2395 2396 2397 2398 2399 2400 [ r_1 ] 1 2 3 [ r_2 ] 4 5 6 regressiontests-2026.2/complex/pull_cylinder/reference_d.edr000066400000000000000000000031501510733302300243150ustar00rootroot00000000000000&%G96AnglekJ/mol Proper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol COM Pull En.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPres. DCbarPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-System_ R?`bM%@:|׎@ ;&FyQ!wlJI=n$@0:)^dB̈@ʮ.wRlRl@rKuoUH5C>i;@" LK'y7Ju_'y4@2@u0rWu_ɐ@u0rWV@E0@V>wR@~crU@b`ǝ@~cr}QNHjKjH@b`ǥhjKjH@\Bơ6@Fa@rKu?_ R?zG{?`bM%@w?0@ 2v(n9苛Ԧs~t@&@5+|@3J=XQM}@r9*oTUV >S6h@uTz@h'G/@~BF@h'M@X f`epfLV@~BfLg@78P f@xBtx"?O P@Q yt@Q g,G}|0@r9*?regressiontests-2026.2/complex/pull_cylinder/reference_d.log000066400000000000000000000607751510733302300243440ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2023-dev-20220615-b6691e587c (double precision) (-: Copyright 1991-2023 The GROMACS Authors. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. Current GROMACS contributors: Mark Abraham Andrey Alekseenko Cathrine Bergh Christian Blau Eliane Briand Kevin Boyd Oliver Fleetwood Stefan Fleischmann Vytas Gapsys Gaurav Garg Gilles Gouaillardet Alan Gray Victor Holanda M. Eric Irrgang Joe Jordan Christoph Junghans Prashanth Kanduri Sebastian Kehl Sebastian Keller Carsten Kutzner Magnus Lundborg Pascal Merz Dmitry Morozov Szilard Pall Roland Schulz Michael Shirts David van der Spoel Alessandra Villa Sebastian Wingbermuehle Artem Zhmurov Previous GROMACS contributors: Emile Apol Rossen Apostolov James Barnett Herman J.C. Berendsen Par Bjelkmar Viacheslav Bolnykh Aldert van Buuren Carlo Camilloni Rudi van Drunen Anton Feenstra Gerrit Groenhof Bert de Groot Anca Hamuraru Vincent Hindriksen Aleksei Iupinov Dimitrios Karkoulis Peter Kasson Jiri Kraus Per Larsson Justin A. Lemkul Viveca Lindahl Erik Marklund Pieter Meulenhoff Vedran Miletic Teemu Murtola Sander Pronk Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Coordinated by the GROMACS project leaders: Paul Bauer, Berk Hess, and Erik Lindahl GROMACS: gmx mdrun, version 2023-dev-20220615-b6691e587c (double precision) Executable: /home/hess/gmx_main/build/reference/bin/gmx_d Data prefix: /home/hess/gmx_main (source tree) Working dir: /data/hess/regressiontests/complex/pull_cylinder Process ID: 13913 Command line: gmx_d mdrun -deffnm reference_d GROMACS version: 2023-dev-20220615-b6691e587c GIT SHA1 hash: b6691e587c6496ab836a0b66649ece915e368a9c Precision: double Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/cc GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/c++ GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 processing units Hardware detected on host tcbl10.scilifelab.se: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz Family: 6 Model: 63 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Packages, cores, and logical processors: [indices refer to OS logical processors] Package 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] CPU limit set by OS: -1 Recommended max number of threads: 12 Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 20 bd-fric = 0 ld-seed = 1993 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 20 nstcalcenergy = 20 nstenergy = 20 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.947 coulombtype = Reaction-Field coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.9 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 0.9 DispCorr = EnerPres table-extension = 1 fourierspacing = 0.12 fourier-nx = 56 fourier-ny = 28 fourier-nz = 28 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 2 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = true pull-cylinder-r = 1.2 pull-constr-tol = 1e-06 pull-print-COM = false pull-print-ref-value = false pull-print-components = false pull-nstxout = 0 pull-nstfout = 0 pull-pbc-ref-prev-step-com = false pull-xout-average = false pull-fout-average = false pull-ngroups = 4 pull-group 0: atom: not available weight: not available pbcatom = -1 pull-group 1: atom (1200): atom[0,...,1199] = {1200,...,2399} weight: not available pbcatom = 1799 pull-group 2: atom (3): atom[0,...,2] = {0,...,2} weight: not available pbcatom = 1 pull-group 3: atom (3): atom[0,...,2] = {3,...,5} weight: not available pbcatom = 4 pull-ncoords = 3 pull-coord 0: type = umbrella geometry = cylinder group[0] = 1 group[1] = 2 dim (3): dim[0]=1 dim[1]=0 dim[2]=0 origin (3): origin[0]= 0.00000e+00 origin[1]= 0.00000e+00 origin[2]= 0.00000e+00 vec (3): vec[0]= 1.00000e+00 vec[1]= 0.00000e+00 vec[2]= 0.00000e+00 start = false init = 2 rate = 0 k = 1000 kB = 1000 pull-coord 1: type = umbrella geometry = cylinder group[0] = 1 group[1] = 3 dim (3): dim[0]=1 dim[1]=0 dim[2]=0 origin (3): origin[0]= 0.00000e+00 origin[1]= 0.00000e+00 origin[2]= 0.00000e+00 vec (3): vec[0]= 1.00000e+00 vec[1]= 0.00000e+00 vec[2]= 0.00000e+00 start = false init = -2 rate = 0 k = 1000 kB = 1000 pull-coord 2: type = umbrella geometry = distance group[0] = 2 group[1] = 3 dim (3): dim[0]=0 dim[1]=1 dim[2]=1 origin (3): origin[0]= 0.00000e+00 origin[1]= 0.00000e+00 origin[2]= 0.00000e+00 vec (3): vec[0]= 0.00000e+00 vec[1]= 0.00000e+00 vec[2]= 0.00000e+00 start = false init = 1.2 rate = 0 k = 100 kB = 100 awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 4997 ref-t: 298 tau-t: 0.5 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 25, rlist from 0.947 to 1.075 When checking whether update groups are usable: Domain decomposition is not active, so there is no need for update groups At least one moleculetype does not conform to the requirements for using update groups NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical cpu stride of 2 System total charge: 0.000 Reaction-Field: epsRF = 0, rc = 0.9, krf = 0.685871, crf = 1.66667, epsfac = 138.935 The electrostatics potential has its minimum at r = 0.9 Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00 Generated table with 4150 data points for 1-4 COUL. Tabscale = 2000 points/nm Generated table with 4150 data points for 1-4 LJ6. Tabscale = 2000 points/nm Generated table with 4150 data points for 1-4 LJ12. Tabscale = 2000 points/nm Long Range LJ corr.: 2.8773e-03 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on common platforms. Using a dual 4x4 pair-list setup updated with dynamic pruning: outer list: updated every 25 steps, buffer 0.175 nm, rlist 1.075 nm inner list: updated every 4 steps, buffer 0.005 nm, rlist 0.905 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 25 steps, buffer 0.238 nm, rlist 1.138 nm inner list: updated every 4 steps, buffer 0.015 nm, rlist 0.915 nm Using Geometric Lennard-Jones combination rule Removing pbc first time Will apply potential COM pulling with 3 pull coordinates and 3 groups Pull group 1: 1200 atoms, mass 17235.600 Pull group 2: 3 atoms, mass 18.015 Pull group 3: 3 atoms, mass 18.015 Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 1000 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 2400 Atoms Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 4.60e-07 Initial temperature: 293.004 K Started mdrun on rank 0 Thu Jun 16 10:07:01 2022 Step Time 0 0.00000 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.09331e+03 9.76630e+02 -4.05103e+02 0.00000e+00 -1.44761e+03 Disper. corr. Coulomb (SR) COM Pull En. Potential Kinetic En. -1.73022e+03 -2.12977e+04 1.62272e+01 -2.27945e+04 6.08079e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.67137e+04 -1.67137e+04 2.92716e+02 -5.25950e+02 -8.79375e+01 Constr. rmsd 4.68049e-07 Step Time 20 0.04000 Writing checkpoint, step 20 at Thu Jun 16 10:07:01 2022 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.01831e+03 9.25510e+02 -3.60001e+02 0.00000e+00 -1.45756e+03 Disper. corr. Coulomb (SR) COM Pull En. Potential Kinetic En. -1.73022e+03 -2.11480e+04 1.12512e+01 -2.27407e+04 6.05792e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66828e+04 -1.67119e+04 2.91615e+02 -5.25950e+02 -8.30677e+01 Constr. rmsd 5.21750e-07 Energy conservation over simulation part #1 of length 0.04 ps, time 0 to 0.04 ps Conserved energy drift: 1.87e-02 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.05581e+03 9.51070e+02 -3.82552e+02 0.00000e+00 -1.45258e+03 Disper. corr. Coulomb (SR) COM Pull En. Potential Kinetic En. -1.73022e+03 -2.12228e+04 1.37392e+01 -2.27676e+04 6.06936e+03 Total Energy Conserved En. Temperature Pres. DC (bar) Pressure (bar) -1.66982e+04 -1.67128e+04 2.92166e+02 -5.25950e+02 -8.55026e+01 Constr. rmsd 0.00000e+00 Total Virial (kJ/mol) 2.02640e+03 -7.81996e+01 7.36083e+01 -7.81996e+01 2.38056e+03 8.11134e+01 7.36083e+01 8.11134e+01 2.08590e+03 Pressure (bar) 1.23747e+01 4.58719e+01 -9.10385e+01 4.58719e+01 -2.32242e+02 -7.25664e+01 -9.10385e+01 -7.25664e+01 -3.66406e+01 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.461280 4.152 0.8 NxN RF Elec. + LJ [F] 4.939392 187.697 35.7 NxN RF Elec. + LJ [V&F] 0.519936 28.077 5.3 NxN LJ [F] 4.193376 138.381 26.3 NxN LJ [V&F] 0.441408 18.981 3.6 NxN RF Electrostatics [F] 3.872048 120.033 22.8 NxN RF Electrostatics [V&F] 0.407584 14.673 2.8 1,4 nonbonded interactions 0.012600 1.134 0.2 Shift-X 0.002400 0.014 0.0 Angles 0.016800 2.822 0.5 Propers 0.012600 2.885 0.5 Virial 0.004890 0.088 0.0 Stop-CM 0.007200 0.072 0.0 Calc-Ekin 0.024000 0.648 0.1 Lincs 0.023000 1.380 0.3 Lincs-Mat 0.220800 0.883 0.2 Constraint-V 0.070400 0.634 0.1 Constraint-Vir 0.004400 0.106 0.0 Settle 0.009200 3.404 0.6 ----------------------------------------------------------------------------- Total 526.064 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 1 0.026 0.086 2.7 Force 1 1 21 0.656 2.164 68.7 NB X/F buffer ops. 1 1 41 0.002 0.005 0.2 COM pull force 1 1 21 0.008 0.026 0.8 Write traj. 1 1 2 0.202 0.667 21.2 Update 1 1 21 0.005 0.016 0.5 Constraints 1 1 23 0.051 0.169 5.4 Rest 0.005 0.017 0.5 ----------------------------------------------------------------------------- Total 0.954 3.150 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 0.954 0.954 99.9 (ns/day) (hour/ns) Performance: 3.802 6.313 Finished mdrun on rank 0 Thu Jun 16 10:07:01 2022 regressiontests-2026.2/complex/pull_cylinder/reference_d.tpr000066400000000000000000003656201510733302300243650ustar00rootroot00000000000000%$VERSION 2023-dev-20220615-b6691e587crelease `@eU.s@eU.s@eU.sSOLOWHW1HHW2HexaneHEXC1CH3C2CH2C3C4C5C6 water+hexaneSystemWater non-WaterOtherr_1r_2rest%%%%%%%%%%%%%%%%@ !!>@(??ep#w>v<?t">ay?r>-ӂ?t">ay?f">9+?Z^9}>]?r>-ӂ?Z^9}>]?~3 ?Ȕj ??<@<@@zG@zG?wMP>n !.?wMP>n !.?sYFޯ>㚸?sYFޯ>㚸?Õ$/?Õ$/@/[W> @/[W> ? ěT? ? ěT? ? ěT? ? ěT?    @.R@.R@, @, @, @, @, @, @, @, @.R@.R       ` ?xF@C%?C$? ěT@bM?1&x?9XbM@E? ě@ bM?nO;?m@ p =q?n?KƧ@ ?GzH?? =p?KƧ@1&y??^5?|@bM?O;dZ?Vu@\(?/v?7KƧ?C$@7KƧ?|hr?l?Q?S?lD@n?$/?"`A@$/?1&x?zG{@o? ě? 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FC$DQ YÂᲶBqCK3[CĐAB@qЧCGCfDg;D!ô}|t^{UDhCCw=Ca[DAD-1Ąregressiontests-2026.2/complex/nbnxn-free-energy/reference_s.warn000066400000000000000000000032551510733302300252230ustar00rootroot00000000000000WARNING 1 [file /Users/hess/regressiontests/complex/nbnxn-free-energy/grompp.mdp, line 327]: You are using soft-core interactions while the Van der Waals interactions are not decoupled (note that the sc-coul option is only active when using lambda states). Although this will not lead to errors, you will need much more sampling than without soft-core interactions. Consider using sc-alpha=0. WARNING 2 [file /Users/hess/regressiontests/complex/nbnxn-free-energy/grompp.mdp]: The Berendsen barostat does not generate any strictly correct ensemble, and should not be used for new production simulations (in our opinion). We recommend using the C-rescale barostat instead. WARNING 3 [file topol.top, line 48]: Some parameters for bonded interaction involving perturbed atoms are specified explicitly in state A, but not B - copying A to B WARNING 4 [file topol.top, line 145]: The GROMOS force fields have been parametrized with a physically incorrect multiple-time-stepping scheme for a twin-range cut-off. When used with a single-range cut-off (or a correct Trotter multiple-time-stepping scheme), physical properties, such as the density, might differ from the intended values. Since there are researchers actively working on validating GROMOS with modern integrators we have not yet removed the GROMOS force fields, but you should be aware of these issues and check if molecules in your system are affected before proceeding. Further information is available at https://gitlab.com/gromacs/gromacs/-/issues/2884, and a longer explanation of our decision to remove physically incorrect algorithms can be found at https://doi.org/10.26434/chemrxiv.11474583.v1 . regressiontests-2026.2/complex/nbnxn-free-energy/topol.top000066400000000000000000000124111510733302300237250ustar00rootroot00000000000000; ; File 'res.top' was generated ; By user: hessb (2102) ; On host: pckr59 ; At date: Wed Sep 14 17:33:28 2005 ; ; This is your topology file ; tryptophane in water ; ; Include forcefield parameters #include "gromos53a6.ff/forcefield.itp" [ bondtypes ] DUM DUM 2 0.0 0.0 [ dihedraltypes ] CH3 C 2 gi_1 DUM DUM 2 0.0 0.0 [ moleculetype ] ; Name nrexcl Protein 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB massB 1 CH3 1 TRP CB 1 0 15.035 DUM 0 15.035 2 C 1 TRP CG 2 -0.21 12.011 DUM 0 12.011 3 C 1 TRP CD1 2 -0.14 12.011 DUM 0 12.011 4 HC 1 TRP HD1 2 0.14 1.008 DUM 0 1.008 5 C 1 TRP CD2 2 0 12.011 DUM 0 12.011 6 NR 1 TRP NE1 2 -0.1 14.0067 DUM 0 14.0067 7 H 1 TRP HE1 2 0.31 1.008 DUM 0 1.008 8 C 1 TRP CE2 2 0 12.011 DUM 0 12.011 9 C 1 TRP CE3 3 -0.14 12.011 DUM 0 12.011 10 HC 1 TRP HE3 3 0.14 1.008 DUM 0 1.008 11 C 1 TRP CZ2 4 -0.14 12.011 DUM 0 12.011 12 HC 1 TRP HZ2 4 0.14 1.008 DUM 0 1.008 13 C 1 TRP CZ3 5 -0.14 12.011 DUM 0 12.011 14 HC 1 TRP HZ3 5 0.14 1.008 DUM 0 1.008 15 C 1 TRP CH2 6 -0.14 12.011 DUM 0 12.011 16 HC 1 TRP HH2 6 0.14 1.008 DUM 0 1.008 [ bonds ] ; ai aj funct c0 c1 c2 c3 #ifdef GENERATE_ERROR 1 2 2 ;gb_27 ;gb_27 #else 1 2 2 gb_27 ;gb_27 #endif 2 3 2 gb_10 ;gb_10 2 5 2 gb_16 gb_16 3 4 2 gb_3 gb_3 3 6 2 gb_10 gb_10 5 8 2 gb_16 gb_16 5 9 2 gb_16 gb_16 6 7 2 gb_2 gb_2 6 8 2 gb_10 gb_10 8 11 2 gb_16 gb_16 9 10 2 gb_3 gb_3 9 13 2 gb_16 gb_16 11 12 2 gb_3 gb_3 11 15 2 gb_16 gb_16 13 14 2 gb_3 gb_3 13 15 2 gb_16 gb_16 15 16 2 gb_3 gb_3 [ angles ] ; ai aj ak funct c0 c1 c2 c3 1 2 3 2 ga_37 ga_37 1 2 5 2 ga_37 ga_37 3 2 5 2 ga_7 ga_7 2 3 4 2 ga_36 ga_36 2 3 6 2 ga_7 ga_7 4 3 6 2 ga_36 ga_36 2 5 8 2 ga_7 ga_7 2 5 9 2 ga_39 ga_39 8 5 9 2 ga_27 ga_27 3 6 7 2 ga_36 ga_36 3 6 8 2 ga_7 ga_7 7 6 8 2 ga_36 ga_36 5 8 6 2 ga_7 ga_7 5 8 11 2 ga_27 ga_27 6 8 11 2 ga_39 ga_39 5 9 10 2 ga_25 ga_25 5 9 13 2 ga_27 ga_27 10 9 13 2 ga_25 ga_25 8 11 12 2 ga_25 ga_25 8 11 15 2 ga_27 ga_27 12 11 15 2 ga_25 ga_25 9 13 14 2 ga_25 ga_25 9 13 15 2 ga_27 ga_27 14 13 15 2 ga_25 ga_25 11 15 13 2 ga_27 ga_27 11 15 16 2 ga_25 ga_25 13 15 16 2 ga_25 ga_25 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 1 5 3 2 2 gi_1 0 0 2 9 8 5 2 gi_1 gi_1 2 5 8 6 2 gi_1 gi_1 2 3 6 8 2 gi_1 gi_1 3 2 6 4 2 gi_1 gi_1 3 6 8 5 2 gi_1 gi_1 3 2 5 8 2 gi_1 gi_1 5 2 3 6 2 gi_1 gi_1 5 8 11 15 2 gi_1 gi_1 5 9 13 15 2 gi_1 gi_1 6 3 8 7 2 gi_1 gi_1 6 11 5 8 2 gi_1 gi_1 8 5 9 13 2 gi_1 gi_1 8 11 15 13 2 gi_1 gi_1 9 5 13 10 2 gi_1 gi_1 9 5 8 11 2 gi_1 gi_1 9 13 15 11 2 gi_1 gi_1 11 8 15 12 2 gi_1 gi_1 13 9 15 14 2 gi_1 gi_1 15 11 13 16 2 gi_1 gi_1 ; Include Position restraint file #ifdef POSRES #include "posre.itp" #endif ; Include water topology #include "gromos53a6.ff/spce.itp" #ifdef POSRES_WATER ; Position restraint for each water oxygen [ position_restraints ] ; i funct fcx fcy fcz 1 1 1000 1000 1000 #endif ; Include generic topology for ions #include "gromos53a6.ff/ions.itp" [ system ] ; Name tryptophane in water [ molecules ] ; Compound #mols Protein 1 SOL 500 regressiontests-2026.2/complex/nbnxn-ljpme-LB-geometric/000077500000000000000000000000001510733302300232135ustar00rootroot00000000000000regressiontests-2026.2/complex/nbnxn-ljpme-LB-geometric/README000066400000000000000000000004531510733302300240750ustar00rootroot00000000000000This tests the behaviour of LJ-PME with approximated combination rules in reciprocal, using the Verlet cut-off scheme. Here we use geometric rules in reciprocal space, and LB rules in the applied force field. The system is the same as in ljpme_LB, a single popc-lipid together with water in vacuum. regressiontests-2026.2/complex/nbnxn-ljpme-LB-geometric/conf.gro000066400000000000000000000047251510733302300246610ustar00rootroot00000000000000POPC 55 1POP CN1 1 3.884 3.141 2.388 1POP CN2 2 4.046 3.302 2.427 1POP CN3 3 4.069 3.101 2.551 1POP N 4 3.971 3.194 2.494 1POP CA 5 3.894 3.251 2.605 1POP CB 6 3.800 3.164 2.689 1POP OA 7 3.720 3.246 2.775 1POP P 8 3.598 3.144 2.798 1POP OB 9 3.557 3.141 2.655 1POP OC 10 3.686 3.046 2.865 1POP OD 11 3.534 3.256 2.894 1POP CC 12 3.626 3.251 3.003 1POP CD 13 3.619 3.384 3.079 1POP OG 14 3.695 3.404 3.199 1POP C2A 15 3.823 3.450 3.197 1POP OH 16 3.862 3.489 3.086 1POP C2B 17 3.878 3.496 3.332 1POP C2C 18 4.010 3.573 3.332 1POP C2D 19 4.052 3.584 3.479 1POP C2E 20 4.155 3.694 3.501 1POP C2F 21 4.214 3.695 3.642 1POP C2G 22 4.276 3.835 3.652 1POP C2H 23 4.172 3.946 3.669 1POP C2I 24 4.242 4.082 3.680 1POP C2J 25 4.174 4.185 3.744 1POP C2K 26 4.046 4.143 3.817 1POP C2L 27 3.954 4.261 3.852 1POP C2M 28 3.839 4.209 3.939 1POP C2N 29 3.738 4.319 3.973 1POP C2O 30 3.644 4.255 4.076 1POP C2P 31 3.544 4.366 4.112 1POP CE 32 3.467 3.399 3.083 1POP OE 33 3.389 3.292 3.135 1POP C1A 34 3.264 3.342 3.156 1POP OF 35 3.247 3.462 3.137 1POP C1B 36 3.157 3.261 3.229 1POP C1C 37 3.224 3.196 3.350 1POP C1D 38 3.138 3.094 3.426 1POP C1E 39 3.034 3.163 3.515 1POP C1F 40 2.938 3.077 3.596 1POP C1G 41 2.853 3.168 3.685 1POP C1H 42 2.757 3.076 3.760 1POP C1I 43 2.654 3.018 3.663 1POP C1J 44 2.548 2.924 3.721 1POP C1K 45 2.479 2.867 3.597 1POP C1L 46 2.336 2.819 3.625 1POP C1M 47 2.263 2.752 3.509 1POP C1N 48 2.132 2.681 3.545 1POP C1O 49 2.031 2.782 3.600 1POP C1P 50 1.920 2.691 3.653 1POP C2Q 51 3.424 4.337 4.203 1POP C2R 52 3.337 4.230 4.137 2SOL OW 53 3.422 4.424 3.354 2SOL HW1 54 3.474 4.510 3.352 2SOL HW2 55 3.484 4.349 3.380 6.91970 6.85540 6.72470 regressiontests-2026.2/complex/nbnxn-ljpme-LB-geometric/grompp.mdp000066400000000000000000000233251510733302300252260ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: onbekend (0) ; On host: onbekend ; At date: Fri May 27 10:01:49 2011 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = ; e.g.: -DI_Want_Cookies -DMe_Too define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0 dt = 0.002 nsteps = 20 ; For exact run continuation or redoing part of a run init_step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation_part = 1 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 20 ; group(s) for center of mass motion removal comm_grps = System ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld-seed = 1993 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 10 emstep = 0.01 ; Max number of iterations in relax_shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 1000 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 20 nstvout = 20 nstfout = 20 ; Output frequency for energies to log file and energy file nstlog = 20 nstcalcenergy = 20 nstenergy = 20 ; Output frequency and precision for xtc file nstxtcout = 0 xtc-precision = 1000 ; This selects the subset of atoms for the xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; Selection of energy groups energygrps = ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) cutoff-scheme = Verlet ; nblist update frequency nstlist = 1 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic_molecules = no ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 1.0 ; long-range cut-off for switched potentials rlistlong = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = PME rcoulomb-switch = 0 rcoulomb = 1.0 ; Relative dielectric constant for the medium and the reaction field epsilon_r = 1 epsilon_rf = 1 ; Method for doing Van der Waals vdw-type = PME ;cut-off lengths rvdw-switch = 0 rvdw = 1.0 ; Apply long range dispersion corrections for Energy and Pressure dispcorr = ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Seperate tables between energy group pairs energygrp_table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 0 fourier_ny = 0 fourier_nz = 0 ; EWALD/PME/PPPM parameters pme_order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 ewald_geometry = 3d epsilon_surface = 0 optimize_fft = no lj-pme-comb-rule = Geometric ; IMPLICIT SOLVENT ALGORITHM implicit_solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb_algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 1 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 1 ; Dielectric coefficient of the implicit solvent gb_epsilon_solvent = 80 ; Salt concentration in M for Generalized Born models gb_saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb_obc_alpha = 1 gb_obc_beta = 0.8 gb_obc_gamma = 4.85 gb_dielectric_offset = 0.009 sa_algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa_surface_tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling tcoupl = nose-hoover nsttcouple = 1 nh-chain-length = 1 ; Groups to couple separately tc-grps = System ; Time constant (ps) and reference temperature (K) tau-t = 0.4 ref-t = 298 ; Pressure coupling Pcoupl = Parrinello-Rahman Pcoupltype = isotropic nstpcouple = 1 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau-p = 1 compressibility = 4.5e-5 ref-p = 1.0 ; Scaling of reference coordinates, No, All or COM refcoord_scaling = No ; Random seed for Andersen thermostat andersen_seed = 815131 ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = ; Number of time points to use for specifying annealing in each group annealing_npoints = ; List of times at the annealing points for each group annealing_time = ; Temp. at each annealing point, for each group. annealing_temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen-vel = no gen-temp = 300 gen-seed = 173529 ; OPTIONS FOR BONDS constraints = all-bonds ; Type of constraint algorithm constraint-algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = no ; Relative tolerance of shake shake-tol = 0.0001 ; Highest order in the expansion of the constraint coupling matrix lincs-order = 4 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 1 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp_excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall_type = 9-3 wall_r_linpot = -1 wall_atomtype = wall_density = wall_ewald_zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant_force pull = no ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Conservative ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre-fc = 1000 disre-tau = 0 ; Output frequency for pair distances to energy file nstdisreout = 100 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 100 ; Dihedral angle restraints: No or Yes dihre = no dihre-fc = 1000 ; Free energy control stuff free-energy = no init-lambda = 0 delta-lambda = 0.01 foreign_lambda = sc-alpha = 0 sc-power = 0 sc-sigma = 0.3 nstdhdl = 10 separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 couple-moltype = couple-lambda0 = q couple-lambda1 = vdw-q couple-intramol = no ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = E-xt = E-y = E-yt = E-z = E-zt = ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 regressiontests-2026.2/complex/nbnxn-ljpme-LB-geometric/reference_d.edr000066400000000000000000000037241510733302300261560ustar00rootroot00000000000000&.AnglekJ/mol Proper Dih.kJ/molRyckaert-Bell.kJ/mol Improper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol LJ recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol TemperatureKPressurebar Constr. rmsdBox-XnmBox-YnmBox-ZnmVolumenm^3Densitykg/m^3pVkJ/molEnthalpykJ/molVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nm Box-Vel-XXnm/ps Box-Vel-YYnm/ps Box-Vel-ZZnm/psT-SystemK_ R?`bM.@m5P@B@CG8xUH@ t>"@X(jK'$@b4hcuT9W)@aDDTgU>+Z?yF\2z?YQ,u@$hꭔT>#.@8Y@kC]@@sQ^@8yp@35%j`Or@4).C@dMO@4).C WO_Q @dMQ OX!@,+Dd1_4ld@#u@z&1_4@z&@B,A?YQ,u_ R?zG{?`bM.@iش@Bm~%}@=S@=7j@U?һYh(l,p?@bT>)rG{ @`]OgBJ}'@PC?U*=4@bGa)l>ͨYz2@G@k a@f@s\@8g@35a~eGI2MH*EH9KcwZ? 99v?Ank@0Wa?An"߹ZTy?Fh}=?Eߙ?Et5=@bGaregressiontests-2026.2/complex/nbnxn-ljpme-LB-geometric/reference_d.log000066400000000000000000000461451510733302300261710ustar00rootroot00000000000000Log file opened on Fri Feb 21 10:49:08 2014 Host: amd2 pid: 40646 nodeid: 0 nnodes: 1 GROMACS: gmx mdrun, VERSION 5.0-beta2-dev-20140221-d8091c5 (double precision) GROMACS is written by: Emile Apol Rossen Apostolov Herman J.C. Berendsen Par Bjelkmar Aldert van Buuren Rudi van Drunen Anton Feenstra Sebastian Fritsch Gerrit Groenhof Christoph Junghans Peter Kasson Carsten Kutzner Per Larsson Justin A. Lemkul Magnus Lundborg Pieter Meulenhoff Erik Marklund Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers Peter Tieleman Christian Wennberg Maarten Wolf and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2014, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, VERSION 5.0-beta2-dev-20140221-d8091c5 (double precision) Executable: /nethome/mark/nfs-git/master-make-reference/build-cmake-reference-double-amd2/install/bin/gmx_d Command line: gmx_d mdrun -notunepme -table ../table -tablep ../tablep Gromacs version: VERSION 5.0-beta2-dev-20140221-d8091c5 GIT SHA1 hash: d8091c50e21729eb3a4008e37b9ad282dcf72af5 Branched from: b8f4cb8a0c818f24782e4cf3c258d856bac39550 (2 newer local commits) Precision: double Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled invsqrt routine: (1.0/sqrt(x)) SIMD instructions: NONE FFT library: fftpack (built-in) RDTSCP usage: enabled C++11 compilation: enabled TNG support: enabled Built on: Thu Feb 6 17:05:59 CET 2014 Built by: mark@amd2 [CMAKE] Build OS/arch: Linux 3.5.0-45-generic x86_64 Build CPU vendor: AuthenticAMD Build CPU brand: AMD Opteron(tm) Processor 6376 Build CPU family: 21 Model: 2 Stepping: 0 Build CPU features: aes apic avx clfsh cmov cx8 cx16 f16c fma fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop C compiler: /usr/bin/gcc-4.7 GNU 4.7.3 C compiler flags: -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wpointer-arith -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wno-unknown-pragmas -O0 -g C++ compiler: /usr/bin/g++-4.7 GNU 4.7.3 C++ compiler flags: -std=c++0x -Wextra -Wno-missing-field-initializers -Wpointer-arith -Wall -Wno-unused-function -Wno-unknown-pragmas -O0 -g Boost version: 1.48.0 (internal) ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Changing nstlist from 1 to 40, rlist from 1 to 1 Input Parameters: integrator = md nsteps = 20 init-step = 0 cutoff-scheme = Verlet ns-type = Grid nstlist = 40 ndelta = 2 nstcomm = 20 comm-mode = Linear nstlog = 20 nstxout = 20 nstvout = 20 nstfout = 20 nstcalcenergy = 20 nstenergy = 20 nstxout-compressed = 0 init-t = 0 delta-t = 0.002 x-compression-precision = 1000 fourierspacing = 0.12 nkx = 60 nky = 60 nkz = 60 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 ewald-geometry = 0 epsilon-surface = 0 optimize-fft = FALSE lj-pme-comb-rule = Geometric ePBC = xyz bPeriodicMols = FALSE bContinuation = FALSE bShakeSOR = FALSE etc = Nose-Hoover bPrintNHChains = FALSE nsttcouple = 1 epc = Parrinello-Rahman epctype = Isotropic nstpcouple = 1 tau-p = 1 ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} compress (3x3): compress[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} compress[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 verlet-buffer-tolerance = 0.005 rlist = 1 rlistlong = 1 nstcalclr = 1 rtpi = 0.05 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1 vdwtype = PME vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1 epsilon-r = 1 epsilon-rf = 1 tabext = 1 implicit-solvent = No gb-algorithm = Still gb-epsilon-solvent = 80 nstgbradii = 1 rgbradii = 1 gb-saltconc = 0 gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation sa-surface-tension = 2.05016 DispCorr = No bSimTemp = FALSE free-energy = no nwall = 0 wall-type = 9-3 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = no rotation = FALSE disre = No disre-weighting = Conservative disre-mixed = FALSE dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orires-fc = 0 orires-tau = 0 nstorireout = 100 dihre-fc = 0 em-stepsize = 0.01 em-tol = 10 niter = 20 fc-stepsize = 0 nstcgsteep = 1000 nbfgscorr = 10 ConstAlg = Lincs shake-tol = 0.0001 lincs-order = 4 lincs-warnangle = 30 lincs-iter = 1 bd-fric = 0 ld-seed = 1993 cos-accel = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} adress = FALSE userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 grpopts: nrdf: 108 ref-t: 298 tau-t: 0.4 anneal: No ann-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 efield-x: n = 0 efield-xt: n = 0 efield-y: n = 0 efield-yt: n = 0 efield-z: n = 0 efield-zt: n = 0 eSwapCoords = no bQMMM = FALSE QMconstraints = 0 QMMMscheme = 0 scalefactor = 1 qm-opts: ngQM = 0 Detecting CPU SIMD instructions. Present hardware specification: Vendor: AuthenticAMD Brand: AMD Opteron(tm) Processor 6376 Family: 21 Model: 2 Stepping: 0 Features: aes apic avx clfsh cmov cx8 cx16 f16c fma fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop SIMD instructions most likely to fit this hardware: AVX_128_FMA SIMD instructions selected at GROMACS compile time: None Binary not matching hardware - you might be losing performance. SIMD instructions most likely to fit this hardware: AVX_128_FMA SIMD instructions selected at GROMACS compile time: None Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.320163 nm for Ewald Will do PME sum in reciprocal space for LJ dispersion interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.298423 nm for LJ Ewald Using shifted Lennard-Jones, switch between 0 and 1 nm Cut-off's: NS: 1 Coulomb: 1 LJ: 1 System total charge: 0.000 Generated table with 4000 data points for Ewald. Tabscale = 2000 points/nm Generated table with 4000 data points for LJ6Ewald. Tabscale = 2000 points/nm Generated table with 4000 data points for LJ12. Tabscale = 2000 points/nm Generated table with 4000 data points for 1-4 COUL. Tabscale = 2000 points/nm Generated table with 4000 data points for 1-4 LJ6. Tabscale = 2000 points/nm Generated table with 4000 data points for 1-4 LJ12. Tabscale = 2000 points/nm Using plain C 4x4 non-bonded kernels Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e-03, Ewald -1.000e-05 Initialized non-bonded Ewald correction tables, spacing: 6.60e-04 size: 3033 Removing pbc first time Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 51 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: System There are: 55 Atoms Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) RMS relative constraint deviation after constraining: 3.16e-08 Initial temperature: 7.39354e-05 K Started mdrun on node 0 Fri Feb 21 10:49:08 2014 Step Time Lambda 0 0.00000 0.00000 Energies (kJ/mol) Angle Proper Dih. Ryckaert-Bell. Improper Dih. LJ-14 2.33681e+02 3.77343e+01 3.99865e+01 8.22789e+00 9.88149e+01 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. LJ recip. -2.12216e+02 1.45647e+02 -9.94041e+02 1.38133e+02 -1.86664e+02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.90696e+02 6.83286e-01 -6.90013e+02 1.52185e+00 1.02049e+01 Constr. rmsd 1.42694e-06 Step Time Lambda 20 0.04000 0.00000 Writing checkpoint, step 20 at Fri Feb 21 10:49:11 2014 Energies (kJ/mol) Angle Proper Dih. Ryckaert-Bell. Improper Dih. LJ-14 2.05528e+02 3.79877e+01 2.93275e+01 2.52989e+00 8.49972e+01 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. LJ recip. -1.93263e+02 1.44714e+02 -9.97181e+02 1.34430e+02 -1.86072e+02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.37001e+02 6.50480e+01 -6.71953e+02 1.44878e+02 -1.29444e+00 Constr. rmsd 3.53531e-06 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) Angle Proper Dih. Ryckaert-Bell. Improper Dih. LJ-14 2.19605e+02 3.78610e+01 3.46570e+01 5.37889e+00 9.19061e+01 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. LJ recip. -2.02740e+02 1.45181e+02 -9.95611e+02 1.36282e+02 -1.86368e+02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.13848e+02 3.28657e+01 -6.80983e+02 7.32002e+01 4.45524e+00 Constr. rmsd 0.00000e+00 Box-X Box-Y Box-Z 6.91971e+00 6.85541e+00 6.72471e+00 Total Virial (kJ/mol) -7.66674e+01 -1.12011e+01 4.34118e+00 -1.12011e+01 -3.98456e+01 -3.71995e+01 4.34118e+00 -3.71995e+01 2.09964e+01 Pressure (bar) 9.09896e+00 6.86746e-01 -3.69773e-01 6.86746e-01 5.64749e+00 3.82962e+00 -3.69773e-01 3.82962e+00 -1.38074e+00 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.001210 0.011 0.0 NxN QSTab Elec. + LJ [F] 0.013984 1.077 0.0 NxN QSTab Elec. + LJ [V&F] 0.001472 0.135 0.0 NxN LJ [F] 0.008208 0.566 0.0 NxN LJ [V&F] 0.000864 0.066 0.0 NxN QSTab Elec. [F] 0.000608 0.021 0.0 NxN QSTab Elec. [V&F] 0.000064 0.003 0.0 1,4 nonbonded interactions 0.001302 0.117 0.0 Calc Weights 0.003465 0.125 0.0 Spread Q Bspline 0.147840 0.296 0.0 Gather F Bspline 0.147840 0.887 0.0 3D-FFT 321.523860 2572.191 99.5 Solve PME 0.151200 9.677 0.4 Shift-X 0.000055 0.000 0.0 Angles 0.001239 0.208 0.0 Propers 0.000504 0.115 0.0 Impropers 0.000084 0.017 0.0 RB-Dihedrals 0.000483 0.119 0.0 Virial 0.002100 0.038 0.0 Stop-CM 0.000165 0.002 0.0 Calc-Ekin 0.001210 0.033 0.0 Lincs 0.001173 0.070 0.0 Lincs-Mat 0.016284 0.065 0.0 Constraint-V 0.002310 0.018 0.0 Constraint-Vir 0.001134 0.027 0.0 Settle 0.000023 0.007 0.0 ----------------------------------------------------------------------------- Total 2585.892 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Nodes Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 1 0.000 0.001 0.0 Force 1 1 21 0.008 0.019 0.3 PME mesh 1 1 21 3.246 7.467 99.4 NB X/F buffer ops. 1 1 41 0.000 0.000 0.0 Write traj. 1 1 2 0.007 0.015 0.2 Update 1 1 21 0.000 0.001 0.0 Constraints 1 1 21 0.001 0.003 0.0 Rest 0.002 0.004 0.1 ----------------------------------------------------------------------------- Total 3.264 7.510 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread/gather 1 1 84 0.230 0.529 7.0 PME 3D-FFT 1 1 84 2.195 5.050 67.3 PME solve LJ 1 1 21 0.554 1.274 17.0 PME solve Elec 1 1 21 0.266 0.613 8.2 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 3.256 3.264 99.8 (ns/day) (hour/ns) Performance: 1.112 21.589 Finished mdrun on node 0 Fri Feb 21 10:49:08 2014 regressiontests-2026.2/complex/nbnxn-ljpme-LB-geometric/reference_d.tpr000066400000000000000000000514541510733302300262140ustar00rootroot00000000000000'&VERSION 5.0-beta2-dev-20140221-d8091c5`release7@8Y@kC]@?ܿ'?%dEVSOWHWHH3OW_spcHW_spcLNLLO2LOSLPLCLCH1LCH2LCH3LCM1LCMLC3NLC2LC2OLOHLHOPOPCCN1CN2CN3NCACBOAPOBOCODCCCDOGC2AOHC2BC2CC2DC2EC2FC2GC2HC2IC2JC2KC2LC2MC2NC2OC2PCEOEC1AOFC1BC1CC1DC1EC1FC1GC1HC1IC1JC1KC1LC1MC1NC1OC1PC2QC2RSOLHW1HW2 POPC+waterSystemOtherWater non-WaterrestM"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" ;;;;;;;;=@(?d7?$+p?5W(G?w#>zov?>cri?~e2!>Ψ?s$>^㶬?A:N>GNv?tHD8|>U;?y&!$u>I l?{-Pb>FrUF?~Q1;>~y?{5b >\ͷ0?x?TM?u l 7>`DUa?w#>zov?ktsI>АϜ?t[-,>ـ?rzZ>L9.|?e>ı\?w[R >{?g3bu>J/0?nw`p>O??pΰG>ߣPq޻?rf : >CJ?pqK>'Fa?vsX3>麩Aȼ]?hH+$)> g ?>cri?t[-,>ـ?| -> Hx?zu34>%k_qW?pq[$>܄?l.S>:cQ?q4>ݎgyy?u#y>5BY?wj>I9:>?z@Ѡ>C~+^?w\k>[S?U_>q_R?r"VJm> `_9?~e2!>Ψ?rzZ>L9.|?zu34>%k_qW?x^Z=>ȹHF?n>׺l 7?~:W7 >8 bϬ?p xh>ؐض3?t >R0n$?vFñq>W'wAX?x82, >'wY@?ul>/?} >萀V$?pVxH>Kc͌?s$>^㶬?e>ı\?pq[$>܄?n>׺l 7?`a>[}]?r>s!.?b!>H T?hۮ>ӂ^;*c?kaNe >s|?n@yA >ۂd?j{e>?r>ؼ;Q?c!;ճiu>`HIl?A:N>GNv?w[R >{?l.S>:cQ?~:W7 >8 bϬ?r>s!.?H>C[n?sLbI>ܷ?xT9bO>E ?{YIpz>PD8?~xy>Z9y?zoѨ>t{v4?j}ϻX>F[?tye]>(p?tHD8|>U;?g3bu>J/0?q4>ݎgyy?p xh>ؐض3?b!>H T?sLbI>ܷ?cYk >R?juu9>3*J?l˜>(5Q?p< &>܇.ʬ?lh;cv>կ"#?sAЉ>xDcs?dqlV>Gݰ`<?y&!$u>I l?nw`p>O??u#y>5BY?t >R0n$?hۮ>ӂ^;*c?xT9bO>E ?juu9>3*J?pzk>f|;b?r"A7I>JESw?s.t>df:P?q&G`>EN L/?xc‡>M.4 ?kB(_(> i?{-Pb>FrUF?pΰG>ߣPq޻?wj>I9:>?vFñq>W'wAX?kaNe >s|?{YIpz>PD8?l˜>(5Q?r"A7I>JESw?sF>jC?uTG>nCHJ?sxN%^>cH?zK U*>0p?mB~>)y!?~Q1;>~y?rf : >CJ?z@Ѡ>C~+^?x82, >'wY@?n@yA >ۂd?~xy>Z9y?p< &>܇.ʬ?s.t>df:P?uTG>nCHJ?xOv>ݭ?ua>6,?}g>ik@U?p]1<>rvi?{5b >\ͷ0?pqK>'Fa?w\k>[S?ul>/?j{e>?zoѨ>t{v4?lh;cv>կ"#?q&G`>EN L/?sxN%^>cH?ua>6,?r@>Ga?z/>J?mDF>ھTP?x?TM?vsX3>麩Aȼ]?U_>q_R?} >萀V$?r>ؼ;Q?j}ϻX>F[?sAЉ>xDcs?xc‡>M.4 ?zK U*>0p?}g>ik@U?z/>J?Y?ʯfA?tgc>^G?u l 7>`DUa?hH+$)> g ?r"VJm> `_9?pVxH>Kc͌?c!;ճiu>`HIl?tye]>(p?dqlV>Gݰ` i?mB~>)y!?p]1<>rvi?mDF>ھTP?tgc>^G?et #>$J_@[`@| =p@[`@| =p@^@x׮zH@^@x׮zH@[ffffff@x׮zH@[ffffff@x׮zH@Y@x׮zH@Y@x׮zH@^@NzG@^@NzG@[@| =p@[@| =p@^@z&fffff@^@z&fffff@_@aGz@_@aGz@\@aGz@\@aGz@^@@aGz@^@@aGz@^@aGz@^@aGz@䎊r@䎊r@n.2@n.2??@ Q@ Q@j~#@j~#@ffffff@ffffff?Gz?Gz@f@0j~#@f@0j~#?)^?)^@"t@(O;dZ*=p =zC\@:=p =?~Q@"t@(O;dZ*=p =zC\@:=p =?~Q@Ao@tQ@Ao@tQ@dQ@dQ?>+ A>?>+ A>?%>M?%>M?@hj>0V1lX?@hj>0V1lX?0d>̫?0d>̫?. >|xA?. >|xA?8RF>E ?8RF>E ? 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[' 8k%?#BgUpS?=,BTWX?=nn?XQG g?$W?.}v;Hʜ ʗ`:2? !in?fW}WK ?֕M?"!ο֢#!?~LY{? ?˔év?(?HsZs.Έwհq?щпAQeu/TŸp?XCt Kp4xAPr>f?с!5)څ?"Wƫ,.?r7cZ?RgX뿳eB*j{p2 ?JG?_|SA8?ӮpS UC=?Q,Su2ܰ?c?ƌB#翨}{<)̛t _Mί?t?vf?س>No1}@͉ehz@W:@Im->!@X/@y.s~OuI[3@Ór0 %@v_UsrR6j:),f5+8?9b @O -@=gֳ@wF-9@W;yN?W00r#u@P?(+q(@@#b@m>=@z.1@QHP f$kiJ`=&'`-盃T@eޙ@]9X4Ǭ@ct>g\@jB5@\#v@@n[-E{;R*@rG"vV@Vޥ)lw.A@[җR@`9!ܞBn*@T=lfN͏Mln@p ܢ+Uϝ@H(棓Fe0+5 @Y8:@]ʶ6U^<>M߇@@*xк|\@`{@V\t M0@D8h@eFHQ@KDz0X@ :ܓkaI@jq 3r 4;i_A@Lߦ~G~@UW*zѾ@nxdhD W8~b$@]Ɂ@fz@A`j|hFIY`S\f(E hg~- k@YwB:u@n>I"b@ !%1s2AT)\hgtP( @dQ i94m@=̨$@8,@Y>pAy|3$EHXkRwh.q@l쾩NTvR @SƮ{ov@IV@s)>fbw+ITִcy݇M@:ma@QO`DRfsC@E x@Gn?o @Od17J@b$ (hƤ@i#@zŠ@`9Y2*L|ZXu-@\q! 9&nUk,@l5[@F?@`s;PsQ@Y,?qNU>an "@yW@jj)@^FiBi `\@@-7'@@w@fcZi+,,mJt%8a3=WV{o``regressiontests-2026.2/complex/nbnxn-ljpme-LB-geometric/reference_d.warn000066400000000000000000000000001510733302300263330ustar00rootroot00000000000000regressiontests-2026.2/complex/nbnxn-ljpme-LB-geometric/reference_s.edr000066400000000000000000000031341510733302300261700ustar00rootroot00000000000000&.AnglekJ/mol Proper Dih.kJ/molRyckaert-Bell.kJ/mol Improper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol LJ recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol TemperatureKPressurebar Constr. rmsdBox-XnmBox-YnmBox-ZnmVolumenm^3Densitykg/m^3pVkJ/molEnthalpykJ/molVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nm Box-Vel-XXnm/ps Box-Vel-YYnm/ps Box-Vel-ZZnm/psT-SystemKЕR?`bM.Ci*BBABšT7PCxC :,?.G,?dA#=85 {@n/@_p@0C8@A't9A=$C&2Ao|¼‰uC&‰g20AaJtA@=+@@Մ*n?cЕR?zG{?`bM.CMBA@!BACCyKCl:48@>BY'SC} {6s~@nX@_@0C@ǀA#/*\F*+AklwSB[@o@^A;@_ZO?6?AQd? p$¤g:0:/':+yC}regressiontests-2026.2/complex/nbnxn-ljpme-LB-geometric/reference_s.log000066400000000000000000000460561510733302300262110ustar00rootroot00000000000000Log file opened on Fri Feb 21 10:48:31 2014 Host: amd2 pid: 40597 nodeid: 0 nnodes: 1 GROMACS: gmx mdrun, VERSION 5.0-beta2-dev-20140221-d8091c5 GROMACS is written by: Emile Apol Rossen Apostolov Herman J.C. Berendsen Par Bjelkmar Aldert van Buuren Rudi van Drunen Anton Feenstra Sebastian Fritsch Gerrit Groenhof Christoph Junghans Peter Kasson Carsten Kutzner Per Larsson Justin A. Lemkul Magnus Lundborg Pieter Meulenhoff Erik Marklund Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers Peter Tieleman Christian Wennberg Maarten Wolf and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2014, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, VERSION 5.0-beta2-dev-20140221-d8091c5 Executable: /nethome/mark/nfs-git/master-make-reference/build-cmake-reference-amd2/install/bin/gmx Command line: gmx mdrun -notunepme -table ../table -tablep ../tablep Gromacs version: VERSION 5.0-beta2-dev-20140221-d8091c5 GIT SHA1 hash: d8091c50e21729eb3a4008e37b9ad282dcf72af5 Branched from: b8f4cb8a0c818f24782e4cf3c258d856bac39550 (2 newer local commits) Precision: single Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled invsqrt routine: (1.0/sqrt(x)) SIMD instructions: NONE FFT library: fftpack (built-in) RDTSCP usage: enabled C++11 compilation: enabled TNG support: enabled Built on: Thu Feb 6 17:04:31 CET 2014 Built by: mark@amd2 [CMAKE] Build OS/arch: Linux 3.5.0-45-generic x86_64 Build CPU vendor: AuthenticAMD Build CPU brand: AMD Opteron(tm) Processor 6376 Build CPU family: 21 Model: 2 Stepping: 0 Build CPU features: aes apic avx clfsh cmov cx8 cx16 f16c fma fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop C compiler: /usr/bin/gcc-4.7 GNU 4.7.3 C compiler flags: -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wpointer-arith -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wno-unknown-pragmas -O0 -g C++ compiler: /usr/bin/g++-4.7 GNU 4.7.3 C++ compiler flags: -std=c++0x -Wextra -Wno-missing-field-initializers -Wpointer-arith -Wall -Wno-unused-function -Wno-unknown-pragmas -O0 -g Boost version: 1.48.0 (internal) ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Changing nstlist from 1 to 40, rlist from 1 to 1 Input Parameters: integrator = md nsteps = 20 init-step = 0 cutoff-scheme = Verlet ns-type = Grid nstlist = 40 ndelta = 2 nstcomm = 20 comm-mode = Linear nstlog = 20 nstxout = 20 nstvout = 20 nstfout = 20 nstcalcenergy = 20 nstenergy = 20 nstxout-compressed = 0 init-t = 0 delta-t = 0.002 x-compression-precision = 1000 fourierspacing = 0.12 nkx = 60 nky = 60 nkz = 60 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 ewald-geometry = 0 epsilon-surface = 0 optimize-fft = FALSE lj-pme-comb-rule = Geometric ePBC = xyz bPeriodicMols = FALSE bContinuation = FALSE bShakeSOR = FALSE etc = Nose-Hoover bPrintNHChains = FALSE nsttcouple = 1 epc = Parrinello-Rahman epctype = Isotropic nstpcouple = 1 tau-p = 1 ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} compress (3x3): compress[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} compress[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 verlet-buffer-tolerance = 0.005 rlist = 1 rlistlong = 1 nstcalclr = 1 rtpi = 0.05 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1 vdwtype = PME vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1 epsilon-r = 1 epsilon-rf = 1 tabext = 1 implicit-solvent = No gb-algorithm = Still gb-epsilon-solvent = 80 nstgbradii = 1 rgbradii = 1 gb-saltconc = 0 gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation sa-surface-tension = 2.05016 DispCorr = No bSimTemp = FALSE free-energy = no nwall = 0 wall-type = 9-3 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = no rotation = FALSE disre = No disre-weighting = Conservative disre-mixed = FALSE dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orires-fc = 0 orires-tau = 0 nstorireout = 100 dihre-fc = 0 em-stepsize = 0.01 em-tol = 10 niter = 20 fc-stepsize = 0 nstcgsteep = 1000 nbfgscorr = 10 ConstAlg = Lincs shake-tol = 0.0001 lincs-order = 4 lincs-warnangle = 30 lincs-iter = 1 bd-fric = 0 ld-seed = 1993 cos-accel = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} adress = FALSE userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 grpopts: nrdf: 108 ref-t: 298 tau-t: 0.4 anneal: No ann-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 efield-x: n = 0 efield-xt: n = 0 efield-y: n = 0 efield-yt: n = 0 efield-z: n = 0 efield-zt: n = 0 eSwapCoords = no bQMMM = FALSE QMconstraints = 0 QMMMscheme = 0 scalefactor = 1 qm-opts: ngQM = 0 Detecting CPU SIMD instructions. Present hardware specification: Vendor: AuthenticAMD Brand: AMD Opteron(tm) Processor 6376 Family: 21 Model: 2 Stepping: 0 Features: aes apic avx clfsh cmov cx8 cx16 f16c fma fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop SIMD instructions most likely to fit this hardware: AVX_128_FMA SIMD instructions selected at GROMACS compile time: None Binary not matching hardware - you might be losing performance. SIMD instructions most likely to fit this hardware: AVX_128_FMA SIMD instructions selected at GROMACS compile time: None Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.320163 nm for Ewald Will do PME sum in reciprocal space for LJ dispersion interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.298423 nm for LJ Ewald Using shifted Lennard-Jones, switch between 0 and 1 nm Cut-off's: NS: 1 Coulomb: 1 LJ: 1 System total charge: 0.000 Generated table with 1000 data points for Ewald. Tabscale = 500 points/nm Generated table with 1000 data points for LJ6Ewald. Tabscale = 500 points/nm Generated table with 1000 data points for LJ12. Tabscale = 500 points/nm Generated table with 1000 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1000 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1000 data points for 1-4 LJ12. Tabscale = 500 points/nm Using plain C 4x4 non-bonded kernels Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e-03, Ewald -1.000e-05 Initialized non-bonded Ewald correction tables, spacing: 6.60e-04 size: 3033 Removing pbc first time Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 51 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: System There are: 55 Atoms Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) RMS relative constraint deviation after constraining: 1.23e-06 Initial temperature: 9.02195e-05 K Started mdrun on node 0 Fri Feb 21 10:48:31 2014 Step Time Lambda 0 0.00000 0.00000 Energies (kJ/mol) Angle Proper Dih. Ryckaert-Bell. Improper Dih. LJ-14 2.33680e+02 3.77341e+01 3.99863e+01 8.22802e+00 9.88146e+01 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. LJ recip. -2.12216e+02 1.45647e+02 -9.94041e+02 1.38125e+02 -1.86656e+02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.90698e+02 6.83278e-01 -6.90015e+02 1.52183e+00 1.02024e+01 Constr. rmsd 1.86295e-06 Step Time Lambda 20 0.04000 0.00000 Writing checkpoint, step 20 at Fri Feb 21 10:48:34 2014 Energies (kJ/mol) Angle Proper Dih. Ryckaert-Bell. Improper Dih. LJ-14 2.05527e+02 3.79881e+01 2.93271e+01 2.52953e+00 8.49974e+01 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. LJ recip. -1.93264e+02 1.44714e+02 -9.97182e+02 1.34422e+02 -1.86063e+02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.37004e+02 6.50456e+01 -6.71958e+02 1.44873e+02 -1.29716e+00 Constr. rmsd 3.62832e-06 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) Angle Proper Dih. Ryckaert-Bell. Improper Dih. LJ-14 2.19604e+02 3.78611e+01 3.46567e+01 5.37877e+00 9.19060e+01 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. LJ recip. -2.02740e+02 1.45181e+02 -9.95612e+02 1.36273e+02 -1.86360e+02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.13851e+02 3.28644e+01 -6.80986e+02 7.31974e+01 4.45264e+00 Constr. rmsd 0.00000e+00 Box-X Box-Y Box-Z 6.91971e+00 6.85541e+00 6.72471e+00 Total Virial (kJ/mol) -7.66667e+01 -1.12375e+01 4.25375e+00 -1.11897e+01 -3.98332e+01 -3.72127e+01 4.20321e+00 -3.73246e+01 2.10569e+01 Pressure (bar) 9.09869e+00 6.90606e-01 -3.60677e-01 6.85621e-01 5.64628e+00 3.83100e+00 -3.55414e-01 3.84266e+00 -1.38705e+00 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.001210 0.011 0.0 NxN QSTab Elec. + LJ [F] 0.013984 1.077 0.0 NxN QSTab Elec. + LJ [V&F] 0.001472 0.135 0.0 NxN LJ [F] 0.008208 0.566 0.0 NxN LJ [V&F] 0.000864 0.066 0.0 NxN QSTab Elec. [F] 0.000608 0.021 0.0 NxN QSTab Elec. [V&F] 0.000064 0.003 0.0 1,4 nonbonded interactions 0.001302 0.117 0.0 Calc Weights 0.003465 0.125 0.0 Spread Q Bspline 0.147840 0.296 0.0 Gather F Bspline 0.147840 0.887 0.0 3D-FFT 321.523860 2572.191 99.5 Solve PME 0.151200 9.677 0.4 Shift-X 0.000055 0.000 0.0 Angles 0.001239 0.208 0.0 Propers 0.000504 0.115 0.0 Impropers 0.000084 0.017 0.0 RB-Dihedrals 0.000483 0.119 0.0 Virial 0.002100 0.038 0.0 Stop-CM 0.000165 0.002 0.0 Calc-Ekin 0.001210 0.033 0.0 Lincs 0.001173 0.070 0.0 Lincs-Mat 0.016284 0.065 0.0 Constraint-V 0.002310 0.018 0.0 Constraint-Vir 0.001134 0.027 0.0 Settle 0.000023 0.007 0.0 ----------------------------------------------------------------------------- Total 2585.892 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Nodes Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 1 0.000 0.001 0.0 Force 1 1 21 0.008 0.018 0.2 PME mesh 1 1 21 3.177 7.310 99.5 NB X/F buffer ops. 1 1 41 0.000 0.000 0.0 Write traj. 1 1 2 0.006 0.013 0.2 Update 1 1 21 0.000 0.001 0.0 Constraints 1 1 21 0.001 0.002 0.0 Rest 0.002 0.004 0.0 ----------------------------------------------------------------------------- Total 3.194 7.349 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread/gather 1 1 84 0.195 0.450 6.1 PME 3D-FFT 1 1 84 2.118 4.873 66.3 PME solve LJ 1 1 21 0.587 1.351 18.4 PME solve Elec 1 1 21 0.276 0.636 8.7 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 3.187 3.194 99.8 (ns/day) (hour/ns) Performance: 1.136 21.126 Finished mdrun on node 0 Fri Feb 21 10:48:31 2014 regressiontests-2026.2/complex/nbnxn-ljpme-LB-geometric/reference_s.tpr000066400000000000000000000372601510733302300262320ustar00rootroot00000000000000'&VERSION 5.0-beta2-dev-20140221-d8091c5`release7@n/@_p@0?}?x+SOWHWHH3OW_spcHW_spcLNLLO2LOSLPLCLCH1LCH2LCH3LCM1LCMLC3NLC2LC2OLOHLHOPOPCCN1CN2CN3NCACBOAPOBOCODCCCDOGC2AOHC2BC2CC2DC2EC2FC2GC2HC2IC2JC2KC2LC2MC2NC2OC2PCEOEC1AOFC1BC1CC1DC1EC1FC1GC1HC1IC1JC1KC1LC1MC1NC1OC1PC2QC2RSOLHW1HW2 POPC+waterSystemOtherWater non-WaterrestM"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" ;;;;;;;;=@(?US&<'81;7T;<d7;R7նz;7 <7J;; H7;17M;ݡm771;7s;7<8h;Sb70C;7T;;[6;p7.;7a;-6%;,7+;96*Qx;u6v;u6;-7(;7:3;'7M@;BA[6X<d7;p7.;k7jK;ӯ7+[;Q6%V<av7;.6tO;7;7I;47;7h"<7;7;R7նz;7a;ӯ7+[;7E;p6g;֌7U;i6Ć;N/7w p;r77;;7;;7;MK7D;6\;7 ;-6%;Q6%V;p6g;5;6 ; 5 K;EW6;X3 6 ;r6Y;S6z;47; 6<7J;;,7+<av7;֌7U;6 <7N;69;ڣ7(q;Γ7;7Ȓ;57<S7;+7; H7;96*Qx;.6tO;i6Ć; 5 K;69;5<;S6;g6G;#69|;cA6~;7 (;#6 >;17M;u6v;7;N/7w p;EW6;ڣ7(q;S6;7K3;7VQ;Qu7'n;7Z*n;7m;Z6Ha;ݡm771;u6;7I;r77;;X3 6 ;Γ7;g6G;7VQ;7cP;7u;Į7f;\7;o/6OI;7s;-7(;47;7;;r6Y;7Ȓ;#69|;Qu7'n;7u;7; 7f;=P7;J;J7 ;7;7:3;7h";7;S6z;57;cA6~;7Z*n;Į7f; 7f;7j; ;~ 7U;j&6<8h;'7M@<7;MK7D;47<S7;7 (;7m;\7;=P7;J;~ 7U< 86U;?7*1;Sb70C;BA[6X;7;6\; 6;+7;#6 >;Z6Ha;o/6OI;J7 ;j&6;?7*1;+m60حBCBCBCƽqBCƽqB33CƽqB33CƽqBCƽqBCƽqBDpBDpBCBCBC33BC33BC =BC =BC =BC =BC =BC =BC =BC =@p@p@qv@qv?ff?ff@H@H@T@T@33@33> => =C4ATC4AT>8>8Av`AB~QC AAv`AB~QC AB VC\)B VC\)C'\)C'\)95յ95յ9-4%m9-4%m:G(5т:G(5т9 4Ć69 4Ć69p49p49ږ5(h9ږ5(h9j3_9j3_9q59q595V95V8]W3R8]W3R9Q15'39Q15'39I5;z9I5;z9r749r7495uI95uI9!49r9!49r9 95g9 95g>+>+>>>n>n>$/>$/>P>P> C> C=m=m>V>V=>'84Ap\>Ap\> Ap\>Ap\> Ap\>Ap\> A`qA`qA`n>A`n> A`n>A`n> ALALAX?ٙAX?ٙALALALALA333A333A`n>A`n> APM>APM> A333A333A@-?333A@-?333 A333A333A`nA`n A`nA`n A`nA`n A`nA`n A`nA`n A`nA`n A`nA`n APMAPM APMAPM A`nA`n A`nA`n A`nA`n A`nA`n A`nA`n Ap\Ap\ A`n?A`n? 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Sorin, * * CSU Long Beach, Dept. of Chem & Biochem, and have now been * * integrated with the standard gromacs distribution. * * (Please don't blame Eric for errors we might have introduced.) * * For the implementation/validation, please read/cite: * * Sorin & Pande (2005). Biophys. J. 88(4), 2472-2493. * * For related material and updates, please consult * * http://chemistry.csulb.edu/ffamber/ * ******************************************************************** [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 yes 0.5 0.8333 [ atomtypes ] ; spc water - use only with spc.itp & settles ; name at.num mass charge ptype sigma epsilon OW 8 16.00 0.0000 A 3.15061e-01 6.36386e-01 HW 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 H 1 1.008 0.0000 A 1.06908e-01 6.56888e-02 H3 1 1.008 0.0000 A 2.11499e-01 6.56888e-02 OW_spc 8 15.9994 0.0000 A 3.16557e-01 6.50629e-01 HW_spc 1 1.0080 0.0000 A 0.00000e+00 0.00000e+00 ; lipid particles from Berger force field ; name at.num mass charge ptype sigma epsilon LNL 7 14.0067 0.000 A 0.325 0.711 LO2 8 15.9994 0.000 A 0.296 0.878 LOS 8 15.9994 0.000 A 0.300 0.711 LP 15 30.9738 0.000 A 0.374 0.836 LC 12 12.0110 0.000 A 0.375 0.438 LCH1 12 13.0190 0.000 A 0.380 0.334 LCH2 12 14.0270 0.000 A 0.396 0.380 LCH3 12 15.0350 0.000 A 0.396 0.570 LCM1 12 13.0190 0.000 A 0.380 0.385 LCM 12 13.0190 0.000 A 0.380 0.385 LC3N 12 15.0350 0.000 A 0.396 0.606 LC2 12 14.0270 0.000 A 0.3905 0.494 LC2O 12 14.0270 0.000 A 0.380 0.494 LOH 8 15.9994 0.000 A 0.312 0.711 LHO 1 1.0080 0.000 A 2.50000e-01 1.25520e-01 [ bondtypes ] ; lipid particles from Berger force field ; i j func b0 kb OW HW 1 0.09572 462750.4 LNL LC3N 1 0.147 376560. LNL LC2 1 0.147 376560. LNL LC 1 0.147 376560. LNL LCH1 1 0.147 376560. LC2 LC2O 1 0.153 334720. LOS LC2O 1 0.143 251040. LOS LP 1 0.161 251040. LO2 LP 1 0.148 376560. LO2 LC 1 0.123 502080. LCH1 LC2O 1 0.153 334720. LCH1 LC2 1 0.153 334720. LCH1 LC 1 0.153 334720. LC2 LC2O 1 0.153 334720. LOS LCH1 1 0.143 251040. LOS LC 1 0.136 251040. LC LCH2 1 0.153 334720. LCH2 LCH3 1 0.153 334720. LCH2 LCH2 1 0.153 334720. LCH1 LCH2 1 0.153 334720. LCM1 LCM1 1 0.139 418400. LCH2 LCM1 1 0.153 334720. LCM LCM 1 0.139 418400. LCH2 LCM 1 0.153 334720. LHO LOH 1 0.100 313800. LOH LCH1 1 0.143 334720. LOH LCH2 1 0.143 334720. LNL H3 1 0.101 363171.2 [ angletypes ] ; lipid particle types from Berger ; i j k func th0 cth HW OW HW 1 104.520 836.800 ; TIP3P water LNL LC LO2 1 109.5 460.24 LNL LC LCH2 1 109.5 460.24 LC3N LNL LC 1 109.5 460.24 LC2 LNL LC 1 109.5 460.24 LC3N LNL LC3N 1 109.5 460.24 LC3N LNL LC2 1 109.5 460.24 LC3N LNL LCH1 1 109.5 460.24 LNL LC2 LC2O 1 109.5 460.24 LNL LCH1 LC2O 1 109.5 460.24 LNL LCH1 LC 1 109.5 460.24 LC LCH1 LC2O 1 109.5 460.24 LC2 LC2O LOS 1 109.5 460.24 LC2O LOS LP 1 120.0 397.48 LOS LP LO2 1 109.6 397.48 LOS LP LOS 1 103.0 397.48 LO2 LP LO2 1 120.0 585.76 LOS LC2O LCH1 1 111.0 460.24 LC2O LCH1 LOS 1 109.5 460.24 LC2O LCH1 LC2O 1 109.5 460.24 LCH1 LOS LC 1 120.0 418.40 LC2O LOS LC 1 120.0 418.40 LOS LC LO2 1 124.0 502.08 LO2 LC LO2 1 124.0 502.08 LOS LC LCH2 1 115.0 502.08 LO2 LC LCH2 1 121.0 502.08 LO2 LC LCH1 1 121.0 502.08 LC LCH2 LCH2 1 111.0 460.24 LCH2 LCH2 LCH2 1 111.0 460.24 LCH2 LCH2 LCH3 1 111.0 460.24 LCH2 LCH2 LCM 1 111.0 460.24 LCH2 LCM LCM 1 120.0 502.08 LCH2 LCH2 LCM1 1 111.0 460.24 LCH2 LCM1 LCM1 1 120.0 502.08 H LNL H 1 109.5 292.88 LC2 LNL H 1 109.5 292.88 H LNL LCH1 1 109.5 292.88 H3 LNL H3 1 109.5 292.88 LC2 LNL H3 1 109.5 292.88 LNL LC2 LCH1 1 109.5 460.24 LC2 LCH1 LC2O 1 109.5 460.24 LC2 LCH1 LOS 1 109.5 460.24 LCH1 LNL H 1 109.5 292.88 LHO LOH LCH1 1 109.5 397.48 LHO LOH LCH2 1 109.5 397.48 LOH LCH1 LCH2 1 109.5 460.24 LOH LCH2 LCH1 1 109.5 460.24 LCH2 LCH1 LC2O 1 106.0 397.48 LOH LCH1 LC2O 1 109.5 460.24 ; Berger dihedral types [ dihedraltypes ] LNL LC2 1 0.0 3.7656 3 LNL LCH1 1 0.0 3.7656 3 LC2 LC2O 1 0.0 5.8576 3 LOS LC2O 1 0.0 3.7656 3 LOS LP 1 0.0 1.046 3 LCH1 LC2O 1 0.0 2.092 2 LCH1 LC2 1 0.0 2.092 2 LOS LCH1 1 0.0 3.7656 3 LOS LC 1 180.0 16.736 2 LC LCH2 1 0.0 0.4184 6 LCH2 LCH2 1 0.0 5.8576 3 LCH2 LCM1 1 0.0 5.8576 3 LCH2 LCM 1 0.0 5.8576 3 LCH2 LOH 1 0.0 1.255 3 LCH1 LOH 1 0.0 1.255 3 LCH1 LCH2 1 0.0 5.8576 3 LCH2 LC2O 1 0.0 5.8576 3 LCH1 LC 1 0.0 5.8576 3 [ dihedraltypes ] ; berger dihedraltype for lipid chains (remember to exclude 1,4 interactions for this one!) X LCH2 LCH2 X 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495 [ moleculetype ] ; Name nrexcl POPC 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB massB 1 LC3N 1 POPC CN1 1 0.4 15.035 2 LC3N 1 POPC CN2 1 0.4 15.035 3 LC3N 1 POPC CN3 1 0.4 15.035 4 LNL 1 POPC N 1 -0.5 14.0067 5 LC2 1 POPC CA 2 0.3 14.027 6 LC2O 1 POPC CB 2 0.4 14.027 ; qtot 1.4 7 LOS 1 POPC OA 2 -0.8 15.9994 ; qtot 0.6 8 LP 1 POPC P 3 1.7 30.9738 ; qtot 2.3 9 LO2 1 POPC OB 3 -0.8 15.9994 ; qtot 1.5 10 LO2 1 POPC OC 3 -0.8 15.9994 ; qtot 0.7 11 LOS 1 POPC OD 3 -0.7 15.9994 ; qtot 0 12 LC2O 1 POPC CC 4 0.4 14.027 ; qtot 0.4 13 LCH1 1 POPC CD 4 0.3 13.019 ; qtot 0.7 14 LOS 1 POPC OG 21 -0.7 15.9994 ; qtot 0 15 LC 1 POPC C2A 21 0.7 12.011 ; qtot 0.7 16 LO2 1 POPC OH 21 -0.7 15.9994 ; qtot 0 17 LCH2 1 POPC C2B 22 0 14.027 ; qtot 0 18 LCH2 1 POPC C2C 23 0 14.027 ; qtot 0 19 LCH2 1 POPC C2D 24 0 14.027 ; qtot 0 20 LCH2 1 POPC C2E 25 0 14.027 ; qtot 0 21 LCH2 1 POPC C2F 26 0 14.027 ; qtot 0 22 LCH2 1 POPC C2G 27 0 14.027 ; qtot 0 23 LCH2 1 POPC C2H 28 0 14.027 ; qtot 0 24 LCM 1 POPC C2I 29 0 13.019 ; qtot 0 25 LCM 1 POPC C2J 30 0 13.019 ; qtot 0 26 LCH2 1 POPC C2K 31 0 14.027 ; qtot 0 27 LCH2 1 POPC C2L 32 0 14.027 ; qtot 0 28 LCH2 1 POPC C2M 33 0 14.027 ; qtot 0 29 LCH2 1 POPC C2N 34 0 14.027 ; qtot 0 30 LCH2 1 POPC C2O 35 0 14.027 ; qtot 0 31 LCH2 1 POPC C2P 36 0 15.035 ; qtot 0 32 LC2O 1 POPC CE 5 0.5 14.027 ; qtot 1.2 33 LOS 1 POPC OE 5 -0.7 15.9994 ; qtot 0.5 34 LC 1 POPC C1A 5 0.8 12.011 ; qtot 1.3 35 LO2 1 POPC OF 5 -0.6 15.9994 ; qtot 0.7 36 LCH2 1 POPC C1B 6 0 14.027 ; qtot 0.7 37 LCH2 1 POPC C1C 7 0 14.027 ; qtot 0.7 38 LCH2 1 POPC C1D 8 0 14.027 ; qtot 0.7 39 LCH2 1 POPC C1E 9 0 14.027 ; qtot 0.7 40 LCH2 1 POPC C1F 10 0 14.027 ; qtot 0.7 41 LCH2 1 POPC C1G 11 0 14.027 ; qtot 0.7 42 LCH2 1 POPC C1H 12 0 14.027 ; qtot 0.7 43 LCH2 1 POPC C1I 13 0 14.027 ; qtot 0.7 44 LCH2 1 POPC C1J 14 0 14.027 ; qtot 0.7 45 LCH2 1 POPC C1K 15 0 14.027 ; qtot 0.7 46 LCH2 1 POPC C1L 16 0 14.027 ; qtot 0.7 47 LCH2 1 POPC C1M 17 0 14.027 ; qtot 0.7 48 LCH2 1 POPC C1N 18 0 14.027 ; qtot 0.7 49 LCH2 1 POPC C1O 19 0 14.027 ; qtot 0.7 50 LCH3 1 POPC C1P 20 0 15.035 ; qtot 0.7 51 LCH2 1 POPC C2Q 37 0 14.027 ; qtot 0 52 LCH3 1 POPC C2R 38 0 15.035 ; qtot 0 [ bonds ] ; ai aj funct c0 c1 c2 c3 1 4 1 2 4 1 3 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 1 8 10 1 8 11 1 11 12 1 12 13 1 13 14 1 13 32 1 14 15 1 15 16 1 15 17 1 17 18 1 18 19 1 19 20 1 20 21 1 21 22 1 22 23 1 23 24 1 24 25 1 25 26 1 26 27 1 27 28 1 28 29 1 29 30 1 30 31 1 31 51 1 51 52 1 32 33 1 33 34 1 34 35 1 34 36 1 36 37 1 37 38 1 38 39 1 39 40 1 40 41 1 41 42 1 42 43 1 43 44 1 44 45 1 45 46 1 46 47 1 47 48 1 48 49 1 49 50 1 [ pairs ] ; ai aj funct c0 c1 c2 c3 1 6 1 0.3880 0.034196 1 6 1 0.3880 0.034196 2 6 1 0.3880 0.034196 2 6 1 0.3880 0.034196 3 6 1 0.3880 0.034196 3 6 1 0.3880 0.034196 4 7 1 0.3125 0.044437 4 7 1 0.3125 0.044437 5 8 1 0.3822 0.040165 5 8 1 0.3822 0.040165 6 9 1 0.3380 0.041161 6 9 1 0.3380 0.041161 6 10 1 0.3380 0.041161 6 10 1 0.3380 0.041161 6 11 1 0.3380 0.041161 6 11 1 0.3380 0.041161 7 12 1 0.3400 0.037041 7 12 1 0.3400 0.037041 8 13 1 0.3770 0.033026 8 13 1 0.3770 0.033026 9 12 1 0.3380 0.041161 9 12 1 0.3380 0.041161 10 12 1 0.3380 0.041161 10 12 1 0.3380 0.041161 11 32 1 0.3400 0.037041 11 32 1 0.3400 0.037041 11 14 1 0.3000 0.044437 11 14 1 0.3000 0.044437 12 33 1 0.3400 0.037041 12 33 1 0.3400 0.037041 12 15 1 0.3775 0.029072 12 15 1 0.3775 0.029072 13 34 1 0.3775 0.023905 13 34 1 0.3775 0.023905 13 16 1 0.3367 0.009055 13 16 1 0.3367 0.009055 13 17 1 0.3880 0.022266 13 17 1 0.3880 0.022266 32 35 1 0.3380 0.041161 32 35 1 0.3380 0.041161 32 36 1 0.3880 0.027079 32 36 1 0.3880 0.027079 32 15 1 0.3775 0.029072 32 15 1 0.3775 0.029072 33 37 1 0.3480 0.032487 33 37 1 0.3480 0.032487 33 14 1 0.3000 0.044437 33 14 1 0.3000 0.044437 34 38 1 0.3855 0.025498 34 38 1 0.3855 0.025498 35 37 1 0.3460 0.036101 35 37 1 0.3460 0.036101 14 18 1 0.3480 0.032487 14 18 1 0.3480 0.032487 16 18 1 0.3855 0.025498 16 18 1 0.3855 0.025498 15 19 1 0.3460 0.036101 15 19 1 0.3460 0.036101 22 25 1 0.3880 0.023906 22 25 1 0.3880 0.023906 24 27 1 0.3880 0.023906 24 27 1 0.3880 0.023906 [ angles ] ; ai aj ak funct c0 c1 c2 c3 1 4 2 1 1 4 3 1 1 4 5 1 2 4 3 1 2 4 5 1 3 4 5 1 4 5 6 1 5 6 7 1 6 7 8 1 7 8 9 1 7 8 10 1 7 8 11 1 9 8 10 1 9 8 11 1 10 8 11 1 8 11 12 1 11 12 13 1 12 13 32 1 12 13 14 1 32 13 14 1 13 32 33 1 13 14 15 1 32 33 34 1 33 34 35 1 33 34 36 1 35 34 36 1 34 36 37 1 36 37 38 1 37 38 39 1 38 39 40 1 39 40 41 1 40 41 42 1 41 42 43 1 42 43 44 1 43 44 45 1 44 45 46 1 45 46 47 1 46 47 48 1 47 48 49 1 48 49 50 1 14 15 16 1 14 15 17 1 16 15 17 1 15 17 18 1 17 18 19 1 18 19 20 1 19 20 21 1 20 21 22 1 21 22 23 1 22 23 24 1 23 24 25 1 24 25 26 1 25 26 27 1 26 27 28 1 27 28 29 1 28 29 30 1 29 30 31 1 30 31 51 1 31 51 52 1 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 1 4 5 6 1 4 5 6 7 1 5 6 7 8 1 6 7 8 11 1 0.0 1.05 3 6 7 8 11 1 0.0 3.14 2 7 8 11 12 1 0.0 1.05 3 7 8 11 12 1 0.0 3.14 2 8 11 12 13 1 11 12 13 32 1 11 12 13 14 1 0.0 5.85 3 11 12 13 14 1 0.0 0.42 2 12 13 14 15 1 0.0 5.85 3 12 13 14 15 1 0.0 0.42 2 12 13 32 33 1 13 14 15 17 1 13 32 33 34 1 32 33 34 36 1 32 13 14 15 1 33 34 36 37 1 34 36 37 38 1 14 15 17 18 1 15 17 18 19 1 36 37 38 39 3 37 38 39 40 3 38 39 40 41 3 39 40 41 42 3 40 41 42 43 3 41 42 43 44 3 42 43 44 45 3 43 44 45 46 3 44 45 46 47 3 45 46 47 48 3 46 47 48 49 3 47 48 49 50 3 17 18 19 20 3 18 19 20 21 3 19 20 21 22 3 20 21 22 23 3 21 22 23 24 3 22 23 24 25 1 ; no torsion over double bond 23-24=25-26 24 25 26 27 1 25 26 27 28 3 26 27 28 29 3 27 28 29 30 3 28 29 30 31 3 29 30 31 51 3 30 31 51 52 3 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 12 32 14 13 2 35.264 334.72 34 33 36 35 2 0.0 167.36 15 14 17 16 2 0.0 167.36 23 24 25 26 2 0.0 167.36 [ moleculetype ] ; molname nrexcl SOL 2 [ atoms ] ; id at type res nr res name at name cg nr charge mass 1 OW_spc 1 SOL OW 1 -0.82 15.99940 2 HW_spc 1 SOL HW1 1 0.41 1.00800 3 HW_spc 1 SOL HW2 1 0.41 1.00800 [ settles ] ; OW funct doh dhh 1 1 0.1 0.16330 [ exclusions ] 1 2 3 2 1 3 3 1 2 [ system ] ; Name POPC+water [ molecules ] ; Compound #mols POPC 1 SOL 1 regressiontests-2026.2/complex/nbnxn-ljpme-LB/000077500000000000000000000000001510733302300212375ustar00rootroot00000000000000regressiontests-2026.2/complex/nbnxn-ljpme-LB/README000066400000000000000000000002771510733302300221250ustar00rootroot00000000000000This test checks that LJ-PME with Lorentz-Berthelot combination rules behaves correctly with the Verlet cut-off scheme. The system contains a single popc-lipid together with water in vacuum. regressiontests-2026.2/complex/nbnxn-ljpme-LB/conf.gro000066400000000000000000000047251510733302300227050ustar00rootroot00000000000000POPC 55 1POP CN1 1 3.884 3.141 2.388 1POP CN2 2 4.046 3.302 2.427 1POP CN3 3 4.069 3.101 2.551 1POP N 4 3.971 3.194 2.494 1POP CA 5 3.894 3.251 2.605 1POP CB 6 3.800 3.164 2.689 1POP OA 7 3.720 3.246 2.775 1POP P 8 3.598 3.144 2.798 1POP OB 9 3.557 3.141 2.655 1POP OC 10 3.686 3.046 2.865 1POP OD 11 3.534 3.256 2.894 1POP CC 12 3.626 3.251 3.003 1POP CD 13 3.619 3.384 3.079 1POP OG 14 3.695 3.404 3.199 1POP C2A 15 3.823 3.450 3.197 1POP OH 16 3.862 3.489 3.086 1POP C2B 17 3.878 3.496 3.332 1POP C2C 18 4.010 3.573 3.332 1POP C2D 19 4.052 3.584 3.479 1POP C2E 20 4.155 3.694 3.501 1POP C2F 21 4.214 3.695 3.642 1POP C2G 22 4.276 3.835 3.652 1POP C2H 23 4.172 3.946 3.669 1POP C2I 24 4.242 4.082 3.680 1POP C2J 25 4.174 4.185 3.744 1POP C2K 26 4.046 4.143 3.817 1POP C2L 27 3.954 4.261 3.852 1POP C2M 28 3.839 4.209 3.939 1POP C2N 29 3.738 4.319 3.973 1POP C2O 30 3.644 4.255 4.076 1POP C2P 31 3.544 4.366 4.112 1POP CE 32 3.467 3.399 3.083 1POP OE 33 3.389 3.292 3.135 1POP C1A 34 3.264 3.342 3.156 1POP OF 35 3.247 3.462 3.137 1POP C1B 36 3.157 3.261 3.229 1POP C1C 37 3.224 3.196 3.350 1POP C1D 38 3.138 3.094 3.426 1POP C1E 39 3.034 3.163 3.515 1POP C1F 40 2.938 3.077 3.596 1POP C1G 41 2.853 3.168 3.685 1POP C1H 42 2.757 3.076 3.760 1POP C1I 43 2.654 3.018 3.663 1POP C1J 44 2.548 2.924 3.721 1POP C1K 45 2.479 2.867 3.597 1POP C1L 46 2.336 2.819 3.625 1POP C1M 47 2.263 2.752 3.509 1POP C1N 48 2.132 2.681 3.545 1POP C1O 49 2.031 2.782 3.600 1POP C1P 50 1.920 2.691 3.653 1POP C2Q 51 3.424 4.337 4.203 1POP C2R 52 3.337 4.230 4.137 2SOL OW 53 3.422 4.424 3.354 2SOL HW1 54 3.474 4.510 3.352 2SOL HW2 55 3.484 4.349 3.380 6.91970 6.85540 6.72470 regressiontests-2026.2/complex/nbnxn-ljpme-LB/grompp.mdp000066400000000000000000000233341510733302300232520ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: onbekend (0) ; On host: onbekend ; At date: Fri May 27 10:01:49 2011 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = ; e.g.: -DI_Want_Cookies -DMe_Too define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0 dt = 0.002 nsteps = 20 ; For exact run continuation or redoing part of a run init_step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation_part = 1 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 20 ; group(s) for center of mass motion removal comm_grps = System ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld-seed = 1993 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 10 emstep = 0.01 ; Max number of iterations in relax_shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 1000 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 20 nstvout = 20 nstfout = 20 ; Output frequency for energies to log file and energy file nstlog = 20 nstcalcenergy = 20 nstenergy = 20 ; Output frequency and precision for xtc file nstxtcout = 0 xtc-precision = 1000 ; This selects the subset of atoms for the xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; Selection of energy groups energygrps = ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs) cutoff-scheme = Verlet ; nblist update frequency nstlist = 1 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic_molecules = no ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 1.0 ; long-range cut-off for switched potentials rlistlong = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = PME rcoulomb-switch = 0 rcoulomb = 1.0 ; Relative dielectric constant for the medium and the reaction field epsilon_r = 1 epsilon_rf = 1 ; Method for doing Van der Waals vdw-type = PME ;cut-off lengths rvdw-switch = 0 rvdw = 1.0 ; Apply long range dispersion corrections for Energy and Pressure dispcorr = ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Seperate tables between energy group pairs energygrp_table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 0 fourier_ny = 0 fourier_nz = 0 ; EWALD/PME/PPPM parameters pme_order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 ewald_geometry = 3d epsilon_surface = 0 optimize_fft = no lj-pme-comb-rule = Lorentz-Berthelot ; IMPLICIT SOLVENT ALGORITHM implicit_solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb_algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 1 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 1 ; Dielectric coefficient of the implicit solvent gb_epsilon_solvent = 80 ; Salt concentration in M for Generalized Born models gb_saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb_obc_alpha = 1 gb_obc_beta = 0.8 gb_obc_gamma = 4.85 gb_dielectric_offset = 0.009 sa_algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa_surface_tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling tcoupl = nose-hoover nsttcouple = 1 nh-chain-length = 1 ; Groups to couple separately tc-grps = System ; Time constant (ps) and reference temperature (K) tau-t = 0.4 ref-t = 298 ; Pressure coupling Pcoupl = Parrinello-Rahman Pcoupltype = isotropic nstpcouple = 1 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau-p = 1 compressibility = 4.5e-5 ref-p = 1.0 ; Scaling of reference coordinates, No, All or COM refcoord_scaling = No ; Random seed for Andersen thermostat andersen_seed = 815131 ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = ; Number of time points to use for specifying annealing in each group annealing_npoints = ; List of times at the annealing points for each group annealing_time = ; Temp. at each annealing point, for each group. annealing_temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen-vel = no gen-temp = 300 gen-seed = 173529 ; OPTIONS FOR BONDS constraints = all-bonds ; Type of constraint algorithm constraint-algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = no ; Relative tolerance of shake shake-tol = 0.0001 ; Highest order in the expansion of the constraint coupling matrix lincs-order = 4 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 1 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp_excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall_type = 9-3 wall_r_linpot = -1 wall_atomtype = wall_density = wall_ewald_zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant_force pull = no ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Conservative ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre-fc = 1000 disre-tau = 0 ; Output frequency for pair distances to energy file nstdisreout = 100 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 100 ; Dihedral angle restraints: No or Yes dihre = no dihre-fc = 1000 ; Free energy control stuff free-energy = no init-lambda = 0 delta-lambda = 0.01 foreign_lambda = sc-alpha = 0 sc-power = 0 sc-sigma = 0.3 nstdhdl = 10 separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 couple-moltype = couple-lambda0 = q couple-lambda1 = vdw-q couple-intramol = no ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = E-xt = E-y = E-yt = E-z = E-zt = ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 regressiontests-2026.2/complex/nbnxn-ljpme-LB/reference_d.edr000066400000000000000000000037241510733302300242020ustar00rootroot00000000000000&.AnglekJ/mol Proper Dih.kJ/molRyckaert-Bell.kJ/mol Improper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol LJ recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol TemperatureKPressurebar Constr. rmsdBox-XnmBox-YnmBox-ZnmVolumenm^3Densitykg/m^3pVkJ/molEnthalpykJ/molVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nm Box-Vel-XXnm/ps Box-Vel-YYnm/ps Box-Vel-ZZnm/psT-SystemK_ R?`bM.@m5P@B@CG8xUH@ t>"@X(jK'$@bf T9W)@aDDTg۞ o$Z?yvn`P?Y?'@@$hOkb>}^@8Y@kC]@@sQ^@8yp@35%7O$`y|@4*g8H@d91j@4*dWBQDz~@d91cQDz6O@,*=)I#ǁ1_sc#Ń@#%i@zW\`1_s@zW@fAb[4?Y?'@_ R?zG{?`bM.@i@Bk͹@=S`r@=.bP@U?rh(m4^@bG˔)r@`t7gtV=@PC"^@b7s,]O>ͧ C@v@k h@,B@s3@8Og@35afC޽U2J bEGcœ'vEG@-h ;cœ',@Z}Y,@s@ Ш,qʥ@0n @ Ш,q?]'?>_@0n ?>]~"GܩYT]S?F`?EHw?Esc 똾@b7s,regressiontests-2026.2/complex/nbnxn-ljpme-LB/reference_d.log000066400000000000000000000463211510733302300242110ustar00rootroot00000000000000Log file opened on Wed Feb 19 17:18:28 2014 Host: amd2 pid: 27859 nodeid: 0 nnodes: 1 GROMACS: gmx mdrun, VERSION 5.0-beta2-dev-20140219-a4f165c (double precision) GROMACS is written by: Emile Apol Rossen Apostolov Herman J.C. Berendsen Par Bjelkmar Aldert van Buuren Rudi van Drunen Anton Feenstra Sebastian Fritsch Gerrit Groenhof Christoph Junghans Peter Kasson Carsten Kutzner Per Larsson Justin A. Lemkul Magnus Lundborg Pieter Meulenhoff Erik Marklund Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers Peter Tieleman Christian Wennberg Maarten Wolf and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2014, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, VERSION 5.0-beta2-dev-20140219-a4f165c (double precision) Executable: /nethome/mark/nfs-git/master-make-reference/build-cmake-reference-double-amd2/install/bin/gmx_d Command line: gmx_d mdrun -notunepme -table ../table -tablep ../tablep Gromacs version: VERSION 5.0-beta2-dev-20140219-a4f165c GIT SHA1 hash: a4f165c323d770edb512905b61a7826f9a09dfce Branched from: c6c09ba49c401bacfa1f816818f6ada094bdd408 (6 newer local commits) Precision: double Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled invsqrt routine: (1.0/sqrt(x)) SIMD instructions: NONE FFT library: fftpack (built-in) RDTSCP usage: enabled C++11 compilation: enabled TNG support: enabled Built on: Thu Feb 6 17:05:59 CET 2014 Built by: mark@amd2 [CMAKE] Build OS/arch: Linux 3.5.0-45-generic x86_64 Build CPU vendor: AuthenticAMD Build CPU brand: AMD Opteron(tm) Processor 6376 Build CPU family: 21 Model: 2 Stepping: 0 Build CPU features: aes apic avx clfsh cmov cx8 cx16 f16c fma fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop C compiler: /usr/bin/gcc-4.7 GNU 4.7.3 C compiler flags: -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wpointer-arith -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wno-unknown-pragmas -O0 -g C++ compiler: /usr/bin/g++-4.7 GNU 4.7.3 C++ compiler flags: -std=c++0x -Wextra -Wno-missing-field-initializers -Wpointer-arith -Wall -Wno-unused-function -Wno-unknown-pragmas -O0 -g Boost version: 1.48.0 (internal) ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Changing nstlist from 1 to 40, rlist from 1 to 1 Input Parameters: integrator = md nsteps = 20 init-step = 0 cutoff-scheme = Verlet ns-type = Grid nstlist = 40 ndelta = 2 nstcomm = 20 comm-mode = Linear nstlog = 20 nstxout = 20 nstvout = 20 nstfout = 20 nstcalcenergy = 20 nstenergy = 20 nstxout-compressed = 0 init-t = 0 delta-t = 0.002 x-compression-precision = 1000 fourierspacing = 0.12 nkx = 60 nky = 60 nkz = 60 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 ewald-geometry = 0 epsilon-surface = 0 optimize-fft = FALSE lj-pme-comb-rule = Lorentz-Berthelot ePBC = xyz bPeriodicMols = FALSE bContinuation = FALSE bShakeSOR = FALSE etc = Nose-Hoover bPrintNHChains = FALSE nsttcouple = 1 epc = Parrinello-Rahman epctype = Isotropic nstpcouple = 1 tau-p = 1 ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} compress (3x3): compress[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} compress[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 verlet-buffer-tolerance = 0.005 rlist = 1 rlistlong = 1 nstcalclr = 1 rtpi = 0.05 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1 vdwtype = PME vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1 epsilon-r = 1 epsilon-rf = 1 tabext = 1 implicit-solvent = No gb-algorithm = Still gb-epsilon-solvent = 80 nstgbradii = 1 rgbradii = 1 gb-saltconc = 0 gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation sa-surface-tension = 2.05016 DispCorr = No bSimTemp = FALSE free-energy = no nwall = 0 wall-type = 9-3 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = no rotation = FALSE disre = No disre-weighting = Conservative disre-mixed = FALSE dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orires-fc = 0 orires-tau = 0 nstorireout = 100 dihre-fc = 0 em-stepsize = 0.01 em-tol = 10 niter = 20 fc-stepsize = 0 nstcgsteep = 1000 nbfgscorr = 10 ConstAlg = Lincs shake-tol = 0.0001 lincs-order = 4 lincs-warnangle = 30 lincs-iter = 1 bd-fric = 0 ld-seed = 1993 cos-accel = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} adress = FALSE userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 grpopts: nrdf: 108 ref-t: 298 tau-t: 0.4 anneal: No ann-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 efield-x: n = 0 efield-xt: n = 0 efield-y: n = 0 efield-yt: n = 0 efield-z: n = 0 efield-zt: n = 0 eSwapCoords = no bQMMM = FALSE QMconstraints = 0 QMMMscheme = 0 scalefactor = 1 qm-opts: ngQM = 0 Detecting CPU SIMD instructions. Present hardware specification: Vendor: AuthenticAMD Brand: AMD Opteron(tm) Processor 6376 Family: 21 Model: 2 Stepping: 0 Features: aes apic avx clfsh cmov cx8 cx16 f16c fma fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop SIMD instructions most likely to fit this hardware: AVX_128_FMA SIMD instructions selected at GROMACS compile time: None Binary not matching hardware - you might be losing performance. SIMD instructions most likely to fit this hardware: AVX_128_FMA SIMD instructions selected at GROMACS compile time: None Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.320163 nm for Ewald Will do PME sum in reciprocal space for LJ dispersion interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.298423 nm for LJ Ewald Using shifted Lennard-Jones, switch between 0 and 1 nm Cut-off's: NS: 1 Coulomb: 1 LJ: 1 System total charge: 0.000 Generated table with 4000 data points for Ewald. Tabscale = 2000 points/nm Generated table with 4000 data points for LJ6Ewald. Tabscale = 2000 points/nm Generated table with 4000 data points for LJ12. Tabscale = 2000 points/nm Generated table with 4000 data points for 1-4 COUL. Tabscale = 2000 points/nm Generated table with 4000 data points for 1-4 LJ6. Tabscale = 2000 points/nm Generated table with 4000 data points for 1-4 LJ12. Tabscale = 2000 points/nm LJ-PME with Lorentz-Berthelot is not supported with SIMD kernels, falling back to plain-C kernels Using plain C 4x4 non-bonded kernels Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e-03, Ewald -1.000e-05 Initialized non-bonded Ewald correction tables, spacing: 6.60e-04 size: 3033 Removing pbc first time Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 51 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: System There are: 55 Atoms Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) RMS relative constraint deviation after constraining: 3.16e-08 Initial temperature: 7.39354e-05 K Started mdrun on node 0 Wed Feb 19 17:18:28 2014 Step Time Lambda 0 0.00000 0.00000 Energies (kJ/mol) Angle Proper Dih. Ryckaert-Bell. Improper Dih. LJ-14 2.33681e+02 3.77343e+01 3.99865e+01 8.22789e+00 9.88149e+01 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. LJ recip. -2.12216e+02 1.47188e+02 -9.94041e+02 1.38133e+02 -1.88246e+02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.90737e+02 6.83286e-01 -6.90054e+02 1.52185e+00 1.02037e+01 Constr. rmsd 1.42694e-06 Step Time Lambda 20 0.04000 0.00000 Writing checkpoint, step 20 at Wed Feb 19 17:18:40 2014 Energies (kJ/mol) Angle Proper Dih. Ryckaert-Bell. Improper Dih. LJ-14 2.05528e+02 3.79877e+01 2.93275e+01 2.52987e+00 8.49973e+01 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. LJ recip. -1.93263e+02 1.46244e+02 -9.97181e+02 1.34430e+02 -1.87642e+02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.37042e+02 6.50480e+01 -6.71994e+02 1.44878e+02 -1.29543e+00 Constr. rmsd 3.53528e-06 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) Angle Proper Dih. Ryckaert-Bell. Improper Dih. LJ-14 2.19605e+02 3.78610e+01 3.46570e+01 5.37888e+00 9.19061e+01 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. LJ recip. -2.02740e+02 1.46716e+02 -9.95611e+02 1.36282e+02 -1.87944e+02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.13890e+02 3.28657e+01 -6.81024e+02 7.32001e+01 4.45415e+00 Constr. rmsd 0.00000e+00 Box-X Box-Y Box-Z 6.91971e+00 6.85541e+00 6.72471e+00 Total Virial (kJ/mol) -7.66566e+01 -1.11978e+01 4.33826e+00 -1.11978e+01 -3.98364e+01 -3.71950e+01 4.33826e+00 -3.71950e+01 2.10077e+01 Pressure (bar) 9.09783e+00 6.86410e-01 -3.69469e-01 6.86410e-01 5.64653e+00 3.82915e+00 -3.69469e-01 3.82915e+00 -1.38191e+00 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.001210 0.011 0.0 NxN QSTab Elec. + LJ [F] 0.013984 1.077 0.0 NxN QSTab Elec. + LJ [V&F] 0.001472 0.135 0.0 NxN LJ [F] 0.008208 0.566 0.0 NxN LJ [V&F] 0.000864 0.066 0.0 NxN QSTab Elec. [F] 0.000608 0.021 0.0 NxN QSTab Elec. [V&F] 0.000064 0.003 0.0 1,4 nonbonded interactions 0.001302 0.117 0.0 Calc Weights 0.003465 0.125 0.0 Spread Q Bspline 0.591360 1.183 0.0 Gather F Bspline 0.591360 3.548 0.0 3D-FFT 1286.095440 10288.764 99.8 Solve PME 0.151200 9.677 0.1 Shift-X 0.000055 0.000 0.0 Angles 0.001239 0.208 0.0 Propers 0.000504 0.115 0.0 Impropers 0.000084 0.017 0.0 RB-Dihedrals 0.000483 0.119 0.0 Virial 0.002100 0.038 0.0 Stop-CM 0.000165 0.002 0.0 Calc-Ekin 0.001210 0.033 0.0 Lincs 0.001173 0.070 0.0 Lincs-Mat 0.016284 0.065 0.0 Constraint-V 0.002310 0.018 0.0 Constraint-Vir 0.001134 0.027 0.0 Settle 0.000023 0.007 0.0 ----------------------------------------------------------------------------- Total 10306.013 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Nodes Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 1 0.000 0.001 0.0 Force 1 1 21 0.009 0.020 0.1 PME mesh 1 1 21 11.730 26.991 99.5 NB X/F buffer ops. 1 1 41 0.000 0.000 0.0 Write traj. 1 1 2 0.046 0.106 0.4 Update 1 1 21 0.000 0.001 0.0 Constraints 1 1 21 0.001 0.003 0.0 Rest 0.006 0.014 0.1 ----------------------------------------------------------------------------- Total 11.793 27.137 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread/gather 1 1 336 0.980 2.255 8.3 PME 3D-FFT 1 1 336 9.638 22.177 81.7 PME solve LJ 1 1 21 0.824 1.896 7.0 PME solve Elec 1 1 21 0.287 0.660 2.4 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 11.708 11.793 99.3 (ns/day) (hour/ns) Performance: 0.308 77.997 Finished mdrun on node 0 Wed Feb 19 17:18:28 2014 regressiontests-2026.2/complex/nbnxn-ljpme-LB/reference_d.tpr000066400000000000000000000514541510733302300242400ustar00rootroot00000000000000'&VERSION 5.0-beta2-dev-20140219-a4f165c`release7@8Y@kC]@?ܿ'?%dEVSOWHWHH3OW_spcHW_spcLNLLO2LOSLPLCLCH1LCH2LCH3LCM1LCMLC3NLC2LC2OLOHLHOPOPCCN1CN2CN3NCACBOAPOBOCODCCCDOGC2AOHC2BC2CC2DC2EC2FC2GC2HC2IC2JC2KC2LC2MC2NC2OC2PCEOEC1AOFC1BC1CC1DC1EC1FC1GC1HC1IC1JC1KC1LC1MC1NC1OC1PC2QC2RSOLHW1HW2 POPC+waterSystemOtherWater non-WaterrestM"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" ;;;;;;;;=@(?d7?$+p?5W(G?w#>zov?>cri?~e2!>Ψ?s$>^㶬?A:N>GNv?tHD8|>U;?y&!$u>I l?{-Pb>FrUF?~Q1;>~y?{5b >\ͷ0?x?TM?u l 7>`DUa?w#>zov?ktsI>АϜ?t[-,>ـ?rzZ>L9.|?e>ı\?w[R >{?g3bu>J/0?nw`p>O??pΰG>ߣPq޻?rf : >CJ?pqK>'Fa?vsX3>麩Aȼ]?hH+$)> g ?>cri?t[-,>ـ?| -> Hx?zu34>%k_qW?pq[$>܄?l.S>:cQ?q4>ݎgyy?u#y>5BY?wj>I9:>?z@Ѡ>C~+^?w\k>[S?U_>q_R?r"VJm> `_9?~e2!>Ψ?rzZ>L9.|?zu34>%k_qW?x^Z=>ȹHF?n>׺l 7?~:W7 >8 bϬ?p xh>ؐض3?t >R0n$?vFñq>W'wAX?x82, >'wY@?ul>/?} >萀V$?pVxH>Kc͌?s$>^㶬?e>ı\?pq[$>܄?n>׺l 7?`a>[}]?r>s!.?b!>H T?hۮ>ӂ^;*c?kaNe >s|?n@yA >ۂd?j{e>?r>ؼ;Q?c!;ճiu>`HIl?A:N>GNv?w[R >{?l.S>:cQ?~:W7 >8 bϬ?r>s!.?H>C[n?sLbI>ܷ?xT9bO>E ?{YIpz>PD8?~xy>Z9y?zoѨ>t{v4?j}ϻX>F[?tye]>(p?tHD8|>U;?g3bu>J/0?q4>ݎgyy?p xh>ؐض3?b!>H T?sLbI>ܷ?cYk >R?juu9>3*J?l˜>(5Q?p< &>܇.ʬ?lh;cv>կ"#?sAЉ>xDcs?dqlV>Gݰ`<?y&!$u>I l?nw`p>O??u#y>5BY?t >R0n$?hۮ>ӂ^;*c?xT9bO>E ?juu9>3*J?pzk>f|;b?r"A7I>JESw?s.t>df:P?q&G`>EN L/?xc‡>M.4 ?kB(_(> i?{-Pb>FrUF?pΰG>ߣPq޻?wj>I9:>?vFñq>W'wAX?kaNe >s|?{YIpz>PD8?l˜>(5Q?r"A7I>JESw?sF>jC?uTG>nCHJ?sxN%^>cH?zK U*>0p?mB~>)y!?~Q1;>~y?rf : >CJ?z@Ѡ>C~+^?x82, >'wY@?n@yA >ۂd?~xy>Z9y?p< &>܇.ʬ?s.t>df:P?uTG>nCHJ?xOv>ݭ?ua>6,?}g>ik@U?p]1<>rvi?{5b >\ͷ0?pqK>'Fa?w\k>[S?ul>/?j{e>?zoѨ>t{v4?lh;cv>կ"#?q&G`>EN L/?sxN%^>cH?ua>6,?r@>Ga?z/>J?mDF>ھTP?x?TM?vsX3>麩Aȼ]?U_>q_R?} >萀V$?r>ؼ;Q?j}ϻX>F[?sAЉ>xDcs?xc‡>M.4 ?zK U*>0p?}g>ik@U?z/>J?Y?ʯfA?tgc>^G?u l 7>`DUa?hH+$)> g ?r"VJm> `_9?pVxH>Kc͌?c!;ճiu>`HIl?tye]>(p?dqlV>Gݰ` i?mB~>)y!?p]1<>rvi?mDF>ھTP?tgc>^G?et #>$J_@[`@| =p@[`@| =p@^@x׮zH@^@x׮zH@[ffffff@x׮zH@[ffffff@x׮zH@Y@x׮zH@Y@x׮zH@^@NzG@^@NzG@[@| =p@[@| =p@^@z&fffff@^@z&fffff@_@aGz@_@aGz@\@aGz@\@aGz@^@@aGz@^@@aGz@^@aGz@^@aGz@䎊r@䎊r@n.2@n.2??@ Q@ Q@j~#@j~#@ffffff@ffffff?Gz?Gz@f@0j~#@f@0j~#?)^?)^@"t@(O;dZ*=p =zC\@:=p =?~Q@"t@(O;dZ*=p =zC\@:=p =?~Q@Ao@tQ@Ao@tQ@dQ@dQ?>+ A>?>+ A>?%>M?%>M?@hj>0V1lX?@hj>0V1lX?0d>̫?0d>̫?. >|xA?. >|xA?8RF>E ?8RF>E ? 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Ka{;/?{kO&83T?[k8J?drwIf¿?QH?&N"/5?YgC?q8O?n k 濵eխ,Hzph>w4xvNaTWfi?hmA7i(c~B?[>)?ӞGZ?xxs*?mv('hXL?ٷ ۙRDհW? cw ;?yjֿ PN$?+';!g?*I?(#?TWX? j-0v ?X* ?/9i?yts6dZ%J@|.G*x~"@c~﹝@=jNy@{,$A@N>uN`[@F+1૏q!Da2}@̾@͇ )|@M^@nym- 4z)@X+b@y@c1uI(@ìor0 @v$ ӑ^P7R6O'hf5ճ8@![V)@bMOaS@B%@wQfQ@}ntyNP?1D@POz(,g  @@#j S@mIe @z$m@Qʀm0f$8}`=A0-\ZZ@e#@]\ɹ@c+1g59Xc@jmP@\#ӓI@n[ Sƭ{!@r5 v?@Vޗ?2w1@[қuִ@`9БB&-@TuNvA@p kFU@H(be03(c@Y7|@]nm^Og2@ "In1Leh )]zXP7*@dQ)&U@=o@8êQ@Y~pA"ѻY3Y0kٴrh@lˣTL*C@SZH@IE@s)\fr w+O+o]cyw@:Ɓ@QOaZRI^@E)%;@GnPV@Ọ@b$غ@i _ @z"@`y1 a|>XuL@q@q 7R9͡kƴ@l5`=;+@;;@`s;!a @Y,LqNacn x@yW@jj@^FJ $Bi6Ru\M"k@ʬ7 @@n0@faWpf,,p/8P73=Y{ Aregressiontests-2026.2/complex/nbnxn-ljpme-LB/reference_d.warn000066400000000000000000000000001510733302300243570ustar00rootroot00000000000000regressiontests-2026.2/complex/nbnxn-ljpme-LB/reference_s.edr000066400000000000000000000031341510733302300242140ustar00rootroot00000000000000&.AnglekJ/mol Proper Dih.kJ/molRyckaert-Bell.kJ/mol Improper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol LJ recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol TemperatureKPressurebar Constr. rmsdBox-XnmBox-YnmBox-ZnmVolumenm^3Densitykg/m^3pVkJ/molEnthalpykJ/molVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nm Box-Vel-XXnm/ps Box-Vel-YYnm/ps Box-Vel-ZZnm/psT-SystemKЕR?`bM.Ci*BBABšT7PC0xC <<,R?.G,?dA#8p5 {@n/@_p@0C8@A'-ACPC&HAu¼‰pC&L‰dAaE!A@:E@䲯@yoJ?cЕR?zG{?`bM.CMzBA@!BACC>gyKCl;P8BB'Cٿh6v0.@nX@_@0C@ǀA#2?>&*wO*Als^`B @@_A0@_8??,ZA=F? n¤R,:0:/:+Cregressiontests-2026.2/complex/nbnxn-ljpme-LB/reference_s.log000066400000000000000000000462321510733302300242310ustar00rootroot00000000000000Log file opened on Wed Feb 19 17:19:34 2014 Host: amd2 pid: 31487 nodeid: 0 nnodes: 1 GROMACS: gmx mdrun, VERSION 5.0-beta2-dev-20140219-a4f165c GROMACS is written by: Emile Apol Rossen Apostolov Herman J.C. Berendsen Par Bjelkmar Aldert van Buuren Rudi van Drunen Anton Feenstra Sebastian Fritsch Gerrit Groenhof Christoph Junghans Peter Kasson Carsten Kutzner Per Larsson Justin A. Lemkul Magnus Lundborg Pieter Meulenhoff Erik Marklund Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers Peter Tieleman Christian Wennberg Maarten Wolf and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2014, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, VERSION 5.0-beta2-dev-20140219-a4f165c Executable: /nethome/mark/nfs-git/master-make-reference/build-cmake-reference-amd2/install/bin/gmx Command line: gmx mdrun -notunepme -table ../table -tablep ../tablep Gromacs version: VERSION 5.0-beta2-dev-20140219-a4f165c GIT SHA1 hash: a4f165c323d770edb512905b61a7826f9a09dfce Branched from: c6c09ba49c401bacfa1f816818f6ada094bdd408 (6 newer local commits) Precision: single Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled invsqrt routine: (1.0/sqrt(x)) SIMD instructions: NONE FFT library: fftpack (built-in) RDTSCP usage: enabled C++11 compilation: enabled TNG support: enabled Built on: Thu Feb 6 17:04:31 CET 2014 Built by: mark@amd2 [CMAKE] Build OS/arch: Linux 3.5.0-45-generic x86_64 Build CPU vendor: AuthenticAMD Build CPU brand: AMD Opteron(tm) Processor 6376 Build CPU family: 21 Model: 2 Stepping: 0 Build CPU features: aes apic avx clfsh cmov cx8 cx16 f16c fma fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop C compiler: /usr/bin/gcc-4.7 GNU 4.7.3 C compiler flags: -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wpointer-arith -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wno-unknown-pragmas -O0 -g C++ compiler: /usr/bin/g++-4.7 GNU 4.7.3 C++ compiler flags: -std=c++0x -Wextra -Wno-missing-field-initializers -Wpointer-arith -Wall -Wno-unused-function -Wno-unknown-pragmas -O0 -g Boost version: 1.48.0 (internal) ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Changing nstlist from 1 to 40, rlist from 1 to 1 Input Parameters: integrator = md nsteps = 20 init-step = 0 cutoff-scheme = Verlet ns-type = Grid nstlist = 40 ndelta = 2 nstcomm = 20 comm-mode = Linear nstlog = 20 nstxout = 20 nstvout = 20 nstfout = 20 nstcalcenergy = 20 nstenergy = 20 nstxout-compressed = 0 init-t = 0 delta-t = 0.002 x-compression-precision = 1000 fourierspacing = 0.12 nkx = 60 nky = 60 nkz = 60 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 ewald-geometry = 0 epsilon-surface = 0 optimize-fft = FALSE lj-pme-comb-rule = Lorentz-Berthelot ePBC = xyz bPeriodicMols = FALSE bContinuation = FALSE bShakeSOR = FALSE etc = Nose-Hoover bPrintNHChains = FALSE nsttcouple = 1 epc = Parrinello-Rahman epctype = Isotropic nstpcouple = 1 tau-p = 1 ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} compress (3x3): compress[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} compress[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 verlet-buffer-tolerance = 0.005 rlist = 1 rlistlong = 1 nstcalclr = 1 rtpi = 0.05 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1 vdwtype = PME vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1 epsilon-r = 1 epsilon-rf = 1 tabext = 1 implicit-solvent = No gb-algorithm = Still gb-epsilon-solvent = 80 nstgbradii = 1 rgbradii = 1 gb-saltconc = 0 gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation sa-surface-tension = 2.05016 DispCorr = No bSimTemp = FALSE free-energy = no nwall = 0 wall-type = 9-3 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = no rotation = FALSE disre = No disre-weighting = Conservative disre-mixed = FALSE dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orires-fc = 0 orires-tau = 0 nstorireout = 100 dihre-fc = 0 em-stepsize = 0.01 em-tol = 10 niter = 20 fc-stepsize = 0 nstcgsteep = 1000 nbfgscorr = 10 ConstAlg = Lincs shake-tol = 0.0001 lincs-order = 4 lincs-warnangle = 30 lincs-iter = 1 bd-fric = 0 ld-seed = 1993 cos-accel = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} adress = FALSE userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 grpopts: nrdf: 108 ref-t: 298 tau-t: 0.4 anneal: No ann-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 efield-x: n = 0 efield-xt: n = 0 efield-y: n = 0 efield-yt: n = 0 efield-z: n = 0 efield-zt: n = 0 eSwapCoords = no bQMMM = FALSE QMconstraints = 0 QMMMscheme = 0 scalefactor = 1 qm-opts: ngQM = 0 Detecting CPU SIMD instructions. Present hardware specification: Vendor: AuthenticAMD Brand: AMD Opteron(tm) Processor 6376 Family: 21 Model: 2 Stepping: 0 Features: aes apic avx clfsh cmov cx8 cx16 f16c fma fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop SIMD instructions most likely to fit this hardware: AVX_128_FMA SIMD instructions selected at GROMACS compile time: None Binary not matching hardware - you might be losing performance. SIMD instructions most likely to fit this hardware: AVX_128_FMA SIMD instructions selected at GROMACS compile time: None Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.320163 nm for Ewald Will do PME sum in reciprocal space for LJ dispersion interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.298423 nm for LJ Ewald Using shifted Lennard-Jones, switch between 0 and 1 nm Cut-off's: NS: 1 Coulomb: 1 LJ: 1 System total charge: 0.000 Generated table with 1000 data points for Ewald. Tabscale = 500 points/nm Generated table with 1000 data points for LJ6Ewald. Tabscale = 500 points/nm Generated table with 1000 data points for LJ12. Tabscale = 500 points/nm Generated table with 1000 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1000 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1000 data points for 1-4 LJ12. Tabscale = 500 points/nm LJ-PME with Lorentz-Berthelot is not supported with SIMD kernels, falling back to plain-C kernels Using plain C 4x4 non-bonded kernels Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e-03, Ewald -1.000e-05 Initialized non-bonded Ewald correction tables, spacing: 6.60e-04 size: 3033 Removing pbc first time Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 51 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: System There are: 55 Atoms Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) RMS relative constraint deviation after constraining: 1.23e-06 Initial temperature: 9.02195e-05 K Started mdrun on node 0 Wed Feb 19 17:19:34 2014 Step Time Lambda 0 0.00000 0.00000 Energies (kJ/mol) Angle Proper Dih. Ryckaert-Bell. Improper Dih. LJ-14 2.33680e+02 3.77341e+01 3.99863e+01 8.22802e+00 9.88146e+01 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. LJ recip. -2.12216e+02 1.47188e+02 -9.94041e+02 1.38125e+02 -1.88238e+02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -6.90739e+02 6.83278e-01 -6.90056e+02 1.52183e+00 1.02013e+01 Constr. rmsd 1.86295e-06 Step Time Lambda 20 0.04000 0.00000 Writing checkpoint, step 20 at Wed Feb 19 17:19:45 2014 Energies (kJ/mol) Angle Proper Dih. Ryckaert-Bell. Improper Dih. LJ-14 2.05525e+02 3.79878e+01 2.93275e+01 2.52958e+00 8.49975e+01 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. LJ recip. -1.93262e+02 1.46244e+02 -9.97182e+02 1.34422e+02 -1.87634e+02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.37044e+02 6.50480e+01 -6.71996e+02 1.44878e+02 -1.30005e+00 Constr. rmsd 3.66849e-06 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) Angle Proper Dih. Ryckaert-Bell. Improper Dih. LJ-14 2.19603e+02 3.78609e+01 3.46569e+01 5.37880e+00 9.19061e+01 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. LJ recip. -2.02739e+02 1.46716e+02 -9.95612e+02 1.36273e+02 -1.87936e+02 Potential Kinetic En. Total Energy Temperature Pressure (bar) -7.13892e+02 3.28656e+01 -6.81026e+02 7.32001e+01 4.45061e+00 Constr. rmsd 0.00000e+00 Box-X Box-Y Box-Z 6.91971e+00 6.85541e+00 6.72471e+00 Total Virial (kJ/mol) -7.66327e+01 -1.12851e+01 4.27623e+00 -1.12142e+01 -3.98075e+01 -3.72223e+01 4.24876e+00 -3.73269e+01 2.10567e+01 Pressure (bar) 9.09534e+00 6.95491e-01 -3.63032e-01 6.88113e-01 5.64352e+00 3.83202e+00 -3.60172e-01 3.84291e+00 -1.38702e+00 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.001210 0.011 0.0 NxN QSTab Elec. + LJ [F] 0.013984 1.077 0.0 NxN QSTab Elec. + LJ [V&F] 0.001472 0.135 0.0 NxN LJ [F] 0.008208 0.566 0.0 NxN LJ [V&F] 0.000864 0.066 0.0 NxN QSTab Elec. [F] 0.000608 0.021 0.0 NxN QSTab Elec. [V&F] 0.000064 0.003 0.0 1,4 nonbonded interactions 0.001302 0.117 0.0 Calc Weights 0.003465 0.125 0.0 Spread Q Bspline 0.591360 1.183 0.0 Gather F Bspline 0.591360 3.548 0.0 3D-FFT 1286.095440 10288.764 99.8 Solve PME 0.151200 9.677 0.1 Shift-X 0.000055 0.000 0.0 Angles 0.001239 0.208 0.0 Propers 0.000504 0.115 0.0 Impropers 0.000084 0.017 0.0 RB-Dihedrals 0.000483 0.119 0.0 Virial 0.002100 0.038 0.0 Stop-CM 0.000165 0.002 0.0 Calc-Ekin 0.001210 0.033 0.0 Lincs 0.001173 0.070 0.0 Lincs-Mat 0.016284 0.065 0.0 Constraint-V 0.002310 0.018 0.0 Constraint-Vir 0.001134 0.027 0.0 Settle 0.000023 0.007 0.0 ----------------------------------------------------------------------------- Total 10306.013 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Nodes Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 1 0.000 0.000 0.0 Force 1 1 21 0.009 0.020 0.1 PME mesh 1 1 21 10.822 24.905 99.3 NB X/F buffer ops. 1 1 41 0.000 0.000 0.0 Write traj. 1 1 2 0.062 0.142 0.6 Update 1 1 21 0.000 0.001 0.0 Constraints 1 1 21 0.001 0.003 0.0 Rest 0.007 0.017 0.1 ----------------------------------------------------------------------------- Total 10.902 25.089 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread/gather 1 1 336 0.794 1.827 7.3 PME 3D-FFT 1 1 336 8.899 20.480 81.6 PME solve LJ 1 1 21 0.837 1.926 7.7 PME solve Elec 1 1 21 0.292 0.671 2.7 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 10.825 10.902 99.3 (ns/day) (hour/ns) Performance: 0.333 72.102 Finished mdrun on node 0 Wed Feb 19 17:19:34 2014 regressiontests-2026.2/complex/nbnxn-ljpme-LB/reference_s.tpr000066400000000000000000000372601510733302300242560ustar00rootroot00000000000000'&VERSION 5.0-beta2-dev-20140219-a4f165c`release7@n/@_p@0?}?x+SOWHWHH3OW_spcHW_spcLNLLO2LOSLPLCLCH1LCH2LCH3LCM1LCMLC3NLC2LC2OLOHLHOPOPCCN1CN2CN3NCACBOAPOBOCODCCCDOGC2AOHC2BC2CC2DC2EC2FC2GC2HC2IC2JC2KC2LC2MC2NC2OC2PCEOEC1AOFC1BC1CC1DC1EC1FC1GC1HC1IC1JC1KC1LC1MC1NC1OC1PC2QC2RSOLHW1HW2 POPC+waterSystemOtherWater non-WaterrestM"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" ;;;;;;;;=@(?US&<'81;7T;<d7;R7նz;7 <7J;; H7;17M;ݡm771;7s;7<8h;Sb70C;7T;;[6;p7.;7a;-6%;,7+;96*Qx;u6v;u6;-7(;7:3;'7M@;BA[6X<d7;p7.;k7jK;ӯ7+[;Q6%V<av7;.6tO;7;7I;47;7h"<7;7;R7նz;7a;ӯ7+[;7E;p6g;֌7U;i6Ć;N/7w p;r77;;7;;7;MK7D;6\;7 ;-6%;Q6%V;p6g;5;6 ; 5 K;EW6;X3 6 ;r6Y;S6z;47; 6<7J;;,7+<av7;֌7U;6 <7N;69;ڣ7(q;Γ7;7Ȓ;57<S7;+7; H7;96*Qx;.6tO;i6Ć; 5 K;69;5<;S6;g6G;#69|;cA6~;7 (;#6 >;17M;u6v;7;N/7w p;EW6;ڣ7(q;S6;7K3;7VQ;Qu7'n;7Z*n;7m;Z6Ha;ݡm771;u6;7I;r77;;X3 6 ;Γ7;g6G;7VQ;7cP;7u;Į7f;\7;o/6OI;7s;-7(;47;7;;r6Y;7Ȓ;#69|;Qu7'n;7u;7; 7f;=P7;J;J7 ;7;7:3;7h";7;S6z;57;cA6~;7Z*n;Į7f; 7f;7j; ;~ 7U;j&6<8h;'7M@<7;MK7D;47<S7;7 (;7m;\7;=P7;J;~ 7U< 86U;?7*1;Sb70C;BA[6X;7;6\; 6;+7;#6 >;Z6Ha;o/6OI;J7 ;j&6;?7*1;+m60حBCBCBCƽqBCƽqB33CƽqB33CƽqBCƽqBCƽqBDpBDpBCBCBC33BC33BC =BC =BC =BC =BC =BC =BC =BC =@p@p@qv@qv?ff?ff@H@H@T@T@33@33> => =C4ATC4AT>8>8Av`AB~QC AAv`AB~QC AB VC\)B VC\)C'\)C'\)95յ95յ9-4%m9-4%m:G(5т:G(5т9 4Ć69 4Ć69p49p49ږ5(h9ږ5(h9j3_9j3_9q59q595V95V8]W3R8]W3R9Q15'39Q15'39I5;z9I5;z9r749r7495uI95uI9!49r9!49r9 95g9 95g>+>+>>>n>n>$/>$/>P>P> C> C=m=m>V>V=>'84Ap\>Ap\> Ap\>Ap\> Ap\>Ap\> A`qA`qA`n>A`n> A`n>A`n> ALALAX?ٙAX?ٙALALALALA333A333A`n>A`n> APM>APM> A333A333A@-?333A@-?333 A333A333A`nA`n A`nA`n A`nA`n A`nA`n A`nA`n A`nA`n A`nA`n APMAPM APMAPM A`nA`n A`nA`n A`nA`n A`nA`n A`nA`n Ap\Ap\ A`n?A`n? 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CP B)#Cr:C÷B@üBގDC@Bbw5CQ¨B@)GBdBGBƛCàoB(nC/BY9D M0CTÐlJB`hB#f}CwlB ZBcC0ߐD R9A`;nBhüCq@aS K@…-]C"!ATAB ÂDJBOHCM5^ùTA'-B^—B/1B;B~C$CCMVCC GRôBD?Î]'$CaD,EC{B`ÊupMCʶCSPB3YJ~径@&=Bu@>,afH ;pregressiontests-2026.2/complex/nbnxn-ljpme-LB/reference_s.warn000066400000000000000000000000001510733302300243760ustar00rootroot00000000000000regressiontests-2026.2/complex/nbnxn-ljpme-LB/topol.top000066400000000000000000000450721510733302300231300ustar00rootroot00000000000000; ; File 'topol.top' was generated ; By user: degroot (23522) ; On host: taco ; At date: Wed Feb 9 11:16:46 2005 ; ; This is your topology file ; Great Red Oystrich Makes All Chemists Sane ; ; Include forcefield parameters ******************************************************************** * The original ffamber ports were written by Eric J. Sorin, * * CSU Long Beach, Dept. of Chem & Biochem, and have now been * * integrated with the standard gromacs distribution. * * (Please don't blame Eric for errors we might have introduced.) * * For the implementation/validation, please read/cite: * * Sorin & Pande (2005). Biophys. J. 88(4), 2472-2493. * * For related material and updates, please consult * * http://chemistry.csulb.edu/ffamber/ * ******************************************************************** [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 yes 0.5 0.8333 [ atomtypes ] ; spc water - use only with spc.itp & settles ; name at.num mass charge ptype sigma epsilon OW 8 16.00 0.0000 A 3.15061e-01 6.36386e-01 HW 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 H 1 1.008 0.0000 A 1.06908e-01 6.56888e-02 H3 1 1.008 0.0000 A 2.11499e-01 6.56888e-02 OW_spc 8 15.9994 0.0000 A 3.16557e-01 6.50629e-01 HW_spc 1 1.0080 0.0000 A 0.00000e+00 0.00000e+00 ; lipid particles from Berger force field ; name at.num mass charge ptype sigma epsilon LNL 7 14.0067 0.000 A 0.325 0.711 LO2 8 15.9994 0.000 A 0.296 0.878 LOS 8 15.9994 0.000 A 0.300 0.711 LP 15 30.9738 0.000 A 0.374 0.836 LC 12 12.0110 0.000 A 0.375 0.438 LCH1 12 13.0190 0.000 A 0.380 0.334 LCH2 12 14.0270 0.000 A 0.396 0.380 LCH3 12 15.0350 0.000 A 0.396 0.570 LCM1 12 13.0190 0.000 A 0.380 0.385 LCM 12 13.0190 0.000 A 0.380 0.385 LC3N 12 15.0350 0.000 A 0.396 0.606 LC2 12 14.0270 0.000 A 0.3905 0.494 LC2O 12 14.0270 0.000 A 0.380 0.494 LOH 8 15.9994 0.000 A 0.312 0.711 LHO 1 1.0080 0.000 A 2.50000e-01 1.25520e-01 [ bondtypes ] ; lipid particles from Berger force field ; i j func b0 kb OW HW 1 0.09572 462750.4 LNL LC3N 1 0.147 376560. LNL LC2 1 0.147 376560. LNL LC 1 0.147 376560. LNL LCH1 1 0.147 376560. LC2 LC2O 1 0.153 334720. LOS LC2O 1 0.143 251040. LOS LP 1 0.161 251040. LO2 LP 1 0.148 376560. LO2 LC 1 0.123 502080. LCH1 LC2O 1 0.153 334720. LCH1 LC2 1 0.153 334720. LCH1 LC 1 0.153 334720. LC2 LC2O 1 0.153 334720. LOS LCH1 1 0.143 251040. LOS LC 1 0.136 251040. LC LCH2 1 0.153 334720. LCH2 LCH3 1 0.153 334720. LCH2 LCH2 1 0.153 334720. LCH1 LCH2 1 0.153 334720. LCM1 LCM1 1 0.139 418400. LCH2 LCM1 1 0.153 334720. LCM LCM 1 0.139 418400. LCH2 LCM 1 0.153 334720. LHO LOH 1 0.100 313800. LOH LCH1 1 0.143 334720. LOH LCH2 1 0.143 334720. LNL H3 1 0.101 363171.2 [ angletypes ] ; lipid particle types from Berger ; i j k func th0 cth HW OW HW 1 104.520 836.800 ; TIP3P water LNL LC LO2 1 109.5 460.24 LNL LC LCH2 1 109.5 460.24 LC3N LNL LC 1 109.5 460.24 LC2 LNL LC 1 109.5 460.24 LC3N LNL LC3N 1 109.5 460.24 LC3N LNL LC2 1 109.5 460.24 LC3N LNL LCH1 1 109.5 460.24 LNL LC2 LC2O 1 109.5 460.24 LNL LCH1 LC2O 1 109.5 460.24 LNL LCH1 LC 1 109.5 460.24 LC LCH1 LC2O 1 109.5 460.24 LC2 LC2O LOS 1 109.5 460.24 LC2O LOS LP 1 120.0 397.48 LOS LP LO2 1 109.6 397.48 LOS LP LOS 1 103.0 397.48 LO2 LP LO2 1 120.0 585.76 LOS LC2O LCH1 1 111.0 460.24 LC2O LCH1 LOS 1 109.5 460.24 LC2O LCH1 LC2O 1 109.5 460.24 LCH1 LOS LC 1 120.0 418.40 LC2O LOS LC 1 120.0 418.40 LOS LC LO2 1 124.0 502.08 LO2 LC LO2 1 124.0 502.08 LOS LC LCH2 1 115.0 502.08 LO2 LC LCH2 1 121.0 502.08 LO2 LC LCH1 1 121.0 502.08 LC LCH2 LCH2 1 111.0 460.24 LCH2 LCH2 LCH2 1 111.0 460.24 LCH2 LCH2 LCH3 1 111.0 460.24 LCH2 LCH2 LCM 1 111.0 460.24 LCH2 LCM LCM 1 120.0 502.08 LCH2 LCH2 LCM1 1 111.0 460.24 LCH2 LCM1 LCM1 1 120.0 502.08 H LNL H 1 109.5 292.88 LC2 LNL H 1 109.5 292.88 H LNL LCH1 1 109.5 292.88 H3 LNL H3 1 109.5 292.88 LC2 LNL H3 1 109.5 292.88 LNL LC2 LCH1 1 109.5 460.24 LC2 LCH1 LC2O 1 109.5 460.24 LC2 LCH1 LOS 1 109.5 460.24 LCH1 LNL H 1 109.5 292.88 LHO LOH LCH1 1 109.5 397.48 LHO LOH LCH2 1 109.5 397.48 LOH LCH1 LCH2 1 109.5 460.24 LOH LCH2 LCH1 1 109.5 460.24 LCH2 LCH1 LC2O 1 106.0 397.48 LOH LCH1 LC2O 1 109.5 460.24 ; Berger dihedral types [ dihedraltypes ] LNL LC2 1 0.0 3.7656 3 LNL LCH1 1 0.0 3.7656 3 LC2 LC2O 1 0.0 5.8576 3 LOS LC2O 1 0.0 3.7656 3 LOS LP 1 0.0 1.046 3 LCH1 LC2O 1 0.0 2.092 2 LCH1 LC2 1 0.0 2.092 2 LOS LCH1 1 0.0 3.7656 3 LOS LC 1 180.0 16.736 2 LC LCH2 1 0.0 0.4184 6 LCH2 LCH2 1 0.0 5.8576 3 LCH2 LCM1 1 0.0 5.8576 3 LCH2 LCM 1 0.0 5.8576 3 LCH2 LOH 1 0.0 1.255 3 LCH1 LOH 1 0.0 1.255 3 LCH1 LCH2 1 0.0 5.8576 3 LCH2 LC2O 1 0.0 5.8576 3 LCH1 LC 1 0.0 5.8576 3 [ dihedraltypes ] ; berger dihedraltype for lipid chains (remember to exclude 1,4 interactions for this one!) X LCH2 LCH2 X 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495 [ moleculetype ] ; Name nrexcl POPC 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB massB 1 LC3N 1 POPC CN1 1 0.4 15.035 2 LC3N 1 POPC CN2 1 0.4 15.035 3 LC3N 1 POPC CN3 1 0.4 15.035 4 LNL 1 POPC N 1 -0.5 14.0067 5 LC2 1 POPC CA 2 0.3 14.027 6 LC2O 1 POPC CB 2 0.4 14.027 ; qtot 1.4 7 LOS 1 POPC OA 2 -0.8 15.9994 ; qtot 0.6 8 LP 1 POPC P 3 1.7 30.9738 ; qtot 2.3 9 LO2 1 POPC OB 3 -0.8 15.9994 ; qtot 1.5 10 LO2 1 POPC OC 3 -0.8 15.9994 ; qtot 0.7 11 LOS 1 POPC OD 3 -0.7 15.9994 ; qtot 0 12 LC2O 1 POPC CC 4 0.4 14.027 ; qtot 0.4 13 LCH1 1 POPC CD 4 0.3 13.019 ; qtot 0.7 14 LOS 1 POPC OG 21 -0.7 15.9994 ; qtot 0 15 LC 1 POPC C2A 21 0.7 12.011 ; qtot 0.7 16 LO2 1 POPC OH 21 -0.7 15.9994 ; qtot 0 17 LCH2 1 POPC C2B 22 0 14.027 ; qtot 0 18 LCH2 1 POPC C2C 23 0 14.027 ; qtot 0 19 LCH2 1 POPC C2D 24 0 14.027 ; qtot 0 20 LCH2 1 POPC C2E 25 0 14.027 ; qtot 0 21 LCH2 1 POPC C2F 26 0 14.027 ; qtot 0 22 LCH2 1 POPC C2G 27 0 14.027 ; qtot 0 23 LCH2 1 POPC C2H 28 0 14.027 ; qtot 0 24 LCM 1 POPC C2I 29 0 13.019 ; qtot 0 25 LCM 1 POPC C2J 30 0 13.019 ; qtot 0 26 LCH2 1 POPC C2K 31 0 14.027 ; qtot 0 27 LCH2 1 POPC C2L 32 0 14.027 ; qtot 0 28 LCH2 1 POPC C2M 33 0 14.027 ; qtot 0 29 LCH2 1 POPC C2N 34 0 14.027 ; qtot 0 30 LCH2 1 POPC C2O 35 0 14.027 ; qtot 0 31 LCH2 1 POPC C2P 36 0 15.035 ; qtot 0 32 LC2O 1 POPC CE 5 0.5 14.027 ; qtot 1.2 33 LOS 1 POPC OE 5 -0.7 15.9994 ; qtot 0.5 34 LC 1 POPC C1A 5 0.8 12.011 ; qtot 1.3 35 LO2 1 POPC OF 5 -0.6 15.9994 ; qtot 0.7 36 LCH2 1 POPC C1B 6 0 14.027 ; qtot 0.7 37 LCH2 1 POPC C1C 7 0 14.027 ; qtot 0.7 38 LCH2 1 POPC C1D 8 0 14.027 ; qtot 0.7 39 LCH2 1 POPC C1E 9 0 14.027 ; qtot 0.7 40 LCH2 1 POPC C1F 10 0 14.027 ; qtot 0.7 41 LCH2 1 POPC C1G 11 0 14.027 ; qtot 0.7 42 LCH2 1 POPC C1H 12 0 14.027 ; qtot 0.7 43 LCH2 1 POPC C1I 13 0 14.027 ; qtot 0.7 44 LCH2 1 POPC C1J 14 0 14.027 ; qtot 0.7 45 LCH2 1 POPC C1K 15 0 14.027 ; qtot 0.7 46 LCH2 1 POPC C1L 16 0 14.027 ; qtot 0.7 47 LCH2 1 POPC C1M 17 0 14.027 ; qtot 0.7 48 LCH2 1 POPC C1N 18 0 14.027 ; qtot 0.7 49 LCH2 1 POPC C1O 19 0 14.027 ; qtot 0.7 50 LCH3 1 POPC C1P 20 0 15.035 ; qtot 0.7 51 LCH2 1 POPC C2Q 37 0 14.027 ; qtot 0 52 LCH3 1 POPC C2R 38 0 15.035 ; qtot 0 [ bonds ] ; ai aj funct c0 c1 c2 c3 1 4 1 2 4 1 3 4 1 4 5 1 5 6 1 6 7 1 7 8 1 8 9 1 8 10 1 8 11 1 11 12 1 12 13 1 13 14 1 13 32 1 14 15 1 15 16 1 15 17 1 17 18 1 18 19 1 19 20 1 20 21 1 21 22 1 22 23 1 23 24 1 24 25 1 25 26 1 26 27 1 27 28 1 28 29 1 29 30 1 30 31 1 31 51 1 51 52 1 32 33 1 33 34 1 34 35 1 34 36 1 36 37 1 37 38 1 38 39 1 39 40 1 40 41 1 41 42 1 42 43 1 43 44 1 44 45 1 45 46 1 46 47 1 47 48 1 48 49 1 49 50 1 [ pairs ] ; ai aj funct c0 c1 c2 c3 1 6 1 0.3880 0.034196 1 6 1 0.3880 0.034196 2 6 1 0.3880 0.034196 2 6 1 0.3880 0.034196 3 6 1 0.3880 0.034196 3 6 1 0.3880 0.034196 4 7 1 0.3125 0.044437 4 7 1 0.3125 0.044437 5 8 1 0.3822 0.040165 5 8 1 0.3822 0.040165 6 9 1 0.3380 0.041161 6 9 1 0.3380 0.041161 6 10 1 0.3380 0.041161 6 10 1 0.3380 0.041161 6 11 1 0.3380 0.041161 6 11 1 0.3380 0.041161 7 12 1 0.3400 0.037041 7 12 1 0.3400 0.037041 8 13 1 0.3770 0.033026 8 13 1 0.3770 0.033026 9 12 1 0.3380 0.041161 9 12 1 0.3380 0.041161 10 12 1 0.3380 0.041161 10 12 1 0.3380 0.041161 11 32 1 0.3400 0.037041 11 32 1 0.3400 0.037041 11 14 1 0.3000 0.044437 11 14 1 0.3000 0.044437 12 33 1 0.3400 0.037041 12 33 1 0.3400 0.037041 12 15 1 0.3775 0.029072 12 15 1 0.3775 0.029072 13 34 1 0.3775 0.023905 13 34 1 0.3775 0.023905 13 16 1 0.3367 0.009055 13 16 1 0.3367 0.009055 13 17 1 0.3880 0.022266 13 17 1 0.3880 0.022266 32 35 1 0.3380 0.041161 32 35 1 0.3380 0.041161 32 36 1 0.3880 0.027079 32 36 1 0.3880 0.027079 32 15 1 0.3775 0.029072 32 15 1 0.3775 0.029072 33 37 1 0.3480 0.032487 33 37 1 0.3480 0.032487 33 14 1 0.3000 0.044437 33 14 1 0.3000 0.044437 34 38 1 0.3855 0.025498 34 38 1 0.3855 0.025498 35 37 1 0.3460 0.036101 35 37 1 0.3460 0.036101 14 18 1 0.3480 0.032487 14 18 1 0.3480 0.032487 16 18 1 0.3855 0.025498 16 18 1 0.3855 0.025498 15 19 1 0.3460 0.036101 15 19 1 0.3460 0.036101 22 25 1 0.3880 0.023906 22 25 1 0.3880 0.023906 24 27 1 0.3880 0.023906 24 27 1 0.3880 0.023906 [ angles ] ; ai aj ak funct c0 c1 c2 c3 1 4 2 1 1 4 3 1 1 4 5 1 2 4 3 1 2 4 5 1 3 4 5 1 4 5 6 1 5 6 7 1 6 7 8 1 7 8 9 1 7 8 10 1 7 8 11 1 9 8 10 1 9 8 11 1 10 8 11 1 8 11 12 1 11 12 13 1 12 13 32 1 12 13 14 1 32 13 14 1 13 32 33 1 13 14 15 1 32 33 34 1 33 34 35 1 33 34 36 1 35 34 36 1 34 36 37 1 36 37 38 1 37 38 39 1 38 39 40 1 39 40 41 1 40 41 42 1 41 42 43 1 42 43 44 1 43 44 45 1 44 45 46 1 45 46 47 1 46 47 48 1 47 48 49 1 48 49 50 1 14 15 16 1 14 15 17 1 16 15 17 1 15 17 18 1 17 18 19 1 18 19 20 1 19 20 21 1 20 21 22 1 21 22 23 1 22 23 24 1 23 24 25 1 24 25 26 1 25 26 27 1 26 27 28 1 27 28 29 1 28 29 30 1 29 30 31 1 30 31 51 1 31 51 52 1 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 1 4 5 6 1 4 5 6 7 1 5 6 7 8 1 6 7 8 11 1 0.0 1.05 3 6 7 8 11 1 0.0 3.14 2 7 8 11 12 1 0.0 1.05 3 7 8 11 12 1 0.0 3.14 2 8 11 12 13 1 11 12 13 32 1 11 12 13 14 1 0.0 5.85 3 11 12 13 14 1 0.0 0.42 2 12 13 14 15 1 0.0 5.85 3 12 13 14 15 1 0.0 0.42 2 12 13 32 33 1 13 14 15 17 1 13 32 33 34 1 32 33 34 36 1 32 13 14 15 1 33 34 36 37 1 34 36 37 38 1 14 15 17 18 1 15 17 18 19 1 36 37 38 39 3 37 38 39 40 3 38 39 40 41 3 39 40 41 42 3 40 41 42 43 3 41 42 43 44 3 42 43 44 45 3 43 44 45 46 3 44 45 46 47 3 45 46 47 48 3 46 47 48 49 3 47 48 49 50 3 17 18 19 20 3 18 19 20 21 3 19 20 21 22 3 20 21 22 23 3 21 22 23 24 3 22 23 24 25 1 ; no torsion over double bond 23-24=25-26 24 25 26 27 1 25 26 27 28 3 26 27 28 29 3 27 28 29 30 3 28 29 30 31 3 29 30 31 51 3 30 31 51 52 3 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 12 32 14 13 2 35.264 334.72 34 33 36 35 2 0.0 167.36 15 14 17 16 2 0.0 167.36 23 24 25 26 2 0.0 167.36 [ moleculetype ] ; molname nrexcl SOL 2 [ atoms ] ; id at type res nr res name at name cg nr charge mass 1 OW_spc 1 SOL OW 1 -0.82 15.99940 2 HW_spc 1 SOL HW1 1 0.41 1.00800 3 HW_spc 1 SOL HW2 1 0.41 1.00800 [ settles ] ; OW funct doh dhh 1 1 0.1 0.16330 [ exclusions ] 1 2 3 2 1 3 3 1 2 [ system ] ; Name POPC+water [ molecules ] ; Compound #mols POPC 1 SOL 1 regressiontests-2026.2/complex/nbnxn-ljpme-geometric/000077500000000000000000000000001510733302300227205ustar00rootroot00000000000000regressiontests-2026.2/complex/nbnxn-ljpme-geometric/README000066400000000000000000000005331510733302300236010ustar00rootroot00000000000000This test checks that LJ-PME with geometric combination rules behaves correctly with the Verlet cut-off scheme. The test-system is the same as in nbnxn_pme, a united atom hexane slab with water. It should also test for correct use and implementation of DispCorr = EnerPres with LJ-PME, but the magnitude of the correction for this system is tiny. regressiontests-2026.2/complex/nbnxn-ljpme-geometric/conf.gro000066400000000000000000005034221510733302300243640ustar00rootroot00000000000000water+hexane 2400 1SOL OW 1 1.749 1.889 0.752 -0.4146 -0.4187 -0.0638 1SOL HW1 2 1.834 1.852 0.791 -0.8631 -0.1315 1.2212 1SOL HW2 3 1.751 1.878 0.653 1.3378 0.0285 -0.1139 2SOL OW 4 2.546 1.788 0.876 -0.1816 -0.3502 0.3619 2SOL HW1 5 2.530 1.858 0.806 -2.5399 -0.7388 0.4347 2SOL HW2 6 2.570 1.702 0.833 0.1740 -0.1426 0.1395 3SOL OW 7 2.145 1.316 0.058 -0.2417 -0.2653 -0.0928 3SOL HW1 8 2.116 1.221 0.062 -0.6751 -0.1740 -0.8752 3SOL HW2 9 2.088 1.371 0.119 -1.5301 -0.1405 -1.3781 4SOL OW 10 2.290 1.673 0.909 0.1017 -0.1151 -0.3044 4SOL HW1 11 2.373 1.727 0.889 0.8887 -0.2307 2.2747 4SOL HW2 12 2.312 1.602 0.976 -2.0345 -0.3692 0.1995 5SOL OW 13 2.720 1.224 0.408 -0.2721 0.6764 -0.2836 5SOL HW1 14 2.627 1.259 0.399 -0.8762 -0.5563 0.8405 5SOL HW2 15 2.785 1.297 0.390 -1.4694 1.8826 0.1477 6SOL OW 16 2.025 1.466 2.323 0.0900 -0.3593 -0.2722 6SOL HW1 17 1.960 1.459 2.248 1.0020 -0.2244 -1.1012 6SOL HW2 18 2.029 1.560 2.356 0.3929 -0.2054 -0.7272 7SOL OW 19 1.720 1.931 2.865 -0.0083 -0.0473 -0.7493 7SOL HW1 20 1.794 1.933 2.931 -0.0267 -0.6440 -0.7070 7SOL HW2 21 1.687 1.837 2.853 1.4733 -0.3490 -3.2392 8SOL OW 22 2.057 2.273 1.250 0.0813 -0.0914 -0.4199 8SOL HW1 23 2.028 2.223 1.332 0.6458 -2.1787 -1.4335 8SOL HW2 24 2.096 2.361 1.277 -0.9224 -0.1612 1.4363 9SOL OW 25 1.817 0.939 2.715 0.2973 0.7970 0.8815 9SOL HW1 26 1.786 0.924 2.621 0.7388 0.2704 0.8152 9SOL HW2 27 1.791 0.861 2.772 1.4360 0.3533 0.8294 10SOL OW 28 1.567 0.198 2.706 -0.3046 -0.2573 -0.6652 10SOL HW1 29 1.549 0.250 2.622 0.8643 -0.0528 -0.8204 10SOL HW2 30 1.659 0.157 2.700 -0.2736 -0.3857 0.4436 11SOL OW 31 2.403 1.745 2.614 0.3263 0.0195 0.8663 11SOL HW1 32 2.309 1.720 2.590 -0.0698 0.8347 1.5319 11SOL HW2 33 2.464 1.719 2.540 -0.7141 1.4665 -0.5679 12SOL OW 34 2.148 1.428 2.817 -0.4371 0.4701 -0.2720 12SOL HW1 35 2.194 1.377 2.890 0.6656 -0.1300 -1.3334 12SOL HW2 36 2.053 1.444 2.842 -0.0313 0.4729 1.3730 13SOL OW 37 1.925 1.599 1.329 0.0416 0.2786 0.1166 13SOL HW1 38 1.964 1.632 1.243 0.3564 -0.5381 -0.0615 13SOL HW2 39 1.842 1.547 1.309 -0.3848 0.8449 0.3858 14SOL OW 40 1.639 1.044 0.816 0.8920 0.1736 0.1149 14SOL HW1 41 1.669 1.138 0.800 0.7853 0.0032 -1.1998 14SOL HW2 42 1.687 0.982 0.754 0.1243 -0.4936 0.1628 15SOL OW 43 1.904 1.892 1.705 0.2712 -0.6282 0.0821 15SOL HW1 44 1.805 1.876 1.716 -0.4498 2.1262 -1.4446 15SOL HW2 45 1.932 1.865 1.612 0.4341 0.6196 -0.2478 16SOL OW 46 1.356 0.239 1.551 0.3086 -0.6438 0.0839 16SOL HW1 47 1.273 0.246 1.496 0.2801 1.3512 0.3225 16SOL HW2 48 1.354 0.153 1.603 -1.2783 -0.9346 -0.4068 17SOL OW 49 2.677 0.457 2.402 -0.8119 -0.2882 -0.4194 17SOL HW1 50 2.702 0.506 2.319 -1.6274 -1.6332 -1.5101 17SOL HW2 51 2.698 0.360 2.391 -0.1550 -0.3669 1.2885 18SOL OW 52 1.432 2.816 1.302 -0.2760 -0.3364 0.5007 18SOL HW1 53 1.446 2.914 1.319 -2.1137 0.2182 -0.8721 18SOL HW2 54 1.512 2.779 1.254 -0.2519 0.8972 -0.4524 19SOL OW 55 2.402 0.487 2.448 0.1482 -0.2774 -0.1254 19SOL HW1 56 2.382 0.570 2.395 0.9683 -0.2036 -0.3485 19SOL HW2 57 2.501 0.483 2.465 0.1144 -1.2353 -0.1526 20SOL OW 58 2.210 0.277 1.235 0.0164 0.5007 -0.8061 20SOL HW1 59 2.253 0.267 1.145 -0.8260 1.3848 -1.3216 20SOL HW2 60 2.123 0.228 1.237 0.8830 -1.0852 0.1625 21SOL OW 61 1.812 1.090 1.142 -0.0695 0.7777 -0.3529 21SOL HW1 62 1.894 1.055 1.187 -1.5899 -1.7740 0.6612 21SOL HW2 63 1.776 1.020 1.079 -1.8171 1.5574 -0.2706 22SOL OW 64 2.470 1.338 0.400 -0.2538 0.5050 -0.3236 22SOL HW1 65 2.405 1.308 0.469 -0.7932 2.5832 0.1261 22SOL HW2 66 2.438 1.309 0.309 -0.6155 -0.4203 0.0901 23SOL OW 67 1.294 2.653 1.453 0.3199 -0.3179 -0.1996 23SOL HW1 68 1.330 2.713 1.382 -3.1704 0.6939 -1.3495 23SOL HW2 69 1.216 2.698 1.498 -1.4824 -3.3084 -0.0283 24SOL OW 70 2.510 1.562 1.148 0.2015 0.0374 -0.3587 24SOL HW1 71 2.562 1.643 1.121 0.3739 0.0553 0.0265 24SOL HW2 72 2.566 1.504 1.207 0.3784 -0.7896 -1.3265 25SOL OW 73 2.073 0.472 1.091 -0.2424 0.1438 -0.1781 25SOL HW1 74 2.016 0.424 1.024 -1.0081 -0.0045 0.5506 25SOL HW2 75 2.130 0.406 1.140 0.0277 0.2004 -0.4205 26SOL OW 76 1.625 2.708 1.986 -0.3856 0.1236 -0.7379 26SOL HW1 77 1.704 2.685 1.929 0.9305 0.5549 0.8366 26SOL HW2 78 1.596 2.802 1.967 0.7237 0.6359 0.0197 27SOL OW 79 1.694 2.651 0.332 0.2145 0.4334 0.5769 27SOL HW1 80 1.633 2.571 0.335 1.5118 -0.6134 0.1531 27SOL HW2 81 1.699 2.692 0.423 -0.1142 -0.2502 0.9164 28SOL OW 82 2.393 0.734 2.257 -0.2275 0.6468 -0.1802 28SOL HW1 83 2.397 0.744 2.157 0.8102 0.3008 -0.1843 28SOL HW2 84 2.372 0.822 2.298 -2.2077 0.4943 -0.7703 29SOL OW 85 1.800 0.665 2.389 -0.1195 -0.4568 -0.1274 29SOL HW1 86 1.790 0.606 2.469 0.7105 -0.4010 0.0170 29SOL HW2 87 1.776 0.614 2.306 0.6738 -1.0285 -0.0114 30SOL OW 88 2.074 2.621 2.219 0.3712 0.7589 0.2110 30SOL HW1 89 2.021 2.626 2.304 0.8347 -0.6854 0.6174 30SOL HW2 90 2.172 2.615 2.241 0.5415 1.0586 -0.4504 31SOL OW 91 1.917 2.311 2.771 -0.2300 0.1465 -1.1336 31SOL HW1 92 1.958 2.317 2.862 -2.5742 -1.9337 0.2050 31SOL HW2 93 1.960 2.237 2.720 0.0695 0.3318 -1.1551 32SOL OW 94 2.048 1.828 0.795 0.1731 0.2263 0.0568 32SOL HW1 95 2.122 1.895 0.806 0.3429 -0.1300 1.1262 32SOL HW2 96 2.068 1.769 0.717 0.7320 0.4983 -0.0086 33SOL OW 97 1.590 1.399 0.367 -0.4009 -0.1459 0.1144 33SOL HW1 98 1.521 1.328 0.377 -0.7622 0.1651 -0.1083 33SOL HW2 99 1.672 1.361 0.325 -1.6204 0.1367 -2.7839 34SOL OW 100 2.471 2.713 1.787 0.5834 -0.2715 0.6415 34SOL HW1 101 2.567 2.734 1.806 0.8170 -1.9381 1.4353 34SOL HW2 102 2.413 2.784 1.828 1.4397 0.6514 0.3151 35SOL OW 103 1.487 1.061 2.301 0.1056 0.6461 -0.6774 35SOL HW1 104 1.476 1.087 2.396 0.7534 -0.0683 -0.3889 35SOL HW2 105 1.452 1.133 2.241 -0.0123 1.2355 0.0967 36SOL OW 106 2.206 1.128 2.071 -0.1043 0.4702 0.5481 36SOL HW1 107 2.145 1.199 2.035 0.2496 -0.1327 -1.3741 36SOL HW2 108 2.300 1.146 2.042 -0.2332 -1.5846 -1.4601 37SOL OW 109 1.506 2.145 2.027 -0.0060 -0.0893 -0.1762 37SOL HW1 110 1.584 2.207 2.022 -0.6596 0.9474 1.6257 37SOL HW2 111 1.538 2.051 2.016 1.1712 0.4355 -1.6461 38SOL OW 112 1.691 1.771 1.126 0.0930 0.1724 0.3964 38SOL HW1 113 1.741 1.687 1.108 1.0630 0.4512 1.6111 38SOL HW2 114 1.745 1.829 1.188 0.0246 2.2301 -1.3527 39SOL OW 115 2.059 1.727 0.554 -0.3076 -0.4914 0.2837 39SOL HW1 116 1.980 1.773 0.513 1.2683 0.1600 -2.2518 39SOL HW2 117 2.036 1.632 0.574 -2.4126 0.2775 1.8743 40SOL OW 118 1.286 0.994 0.566 0.6400 -0.2381 -0.7876 40SOL HW1 119 1.314 0.930 0.638 0.6199 -0.4398 -0.9588 40SOL HW2 120 1.207 0.956 0.518 0.0004 0.3761 -0.2331 41SOL OW 121 2.710 0.559 1.661 0.2735 0.0959 0.1860 41SOL HW1 122 2.762 0.594 1.583 1.8338 0.8774 1.5000 41SOL HW2 123 2.765 0.490 1.709 -0.5857 -0.2547 0.6888 42SOL OW 124 2.168 1.541 1.490 -0.4625 0.1348 -0.2689 42SOL HW1 125 2.071 1.520 1.479 -0.5535 0.6510 -0.4697 42SOL HW2 126 2.203 1.580 1.405 0.0806 -0.6348 -0.4150 43SOL OW 127 1.473 2.940 2.245 -0.1564 0.2986 -0.3196 43SOL HW1 128 1.555 2.973 2.199 0.1596 0.9428 0.6703 43SOL HW2 129 1.477 2.840 2.253 -0.2996 0.1555 -1.7987 44SOL OW 130 2.079 2.411 1.672 0.2848 -0.3281 -0.4987 44SOL HW1 131 2.095 2.460 1.758 -0.9620 -0.6969 -0.0347 44SOL HW2 132 2.148 2.437 1.605 1.5388 -0.3598 0.7510 45SOL OW 133 1.449 2.412 1.400 -0.0666 -0.1122 0.0075 45SOL HW1 134 1.410 2.501 1.424 -1.1442 -0.9103 1.3921 45SOL HW2 135 1.465 2.408 1.301 0.3533 1.7252 -0.0384 46SOL OW 136 2.260 2.369 2.543 0.1550 -0.4632 0.4674 46SOL HW1 137 2.267 2.278 2.502 0.3773 -0.7693 1.1578 46SOL HW2 138 2.166 2.402 2.534 0.0359 -0.8288 0.3374 47SOL OW 139 2.153 0.542 1.612 -0.3156 0.5095 -0.3967 47SOL HW1 140 2.125 0.579 1.700 0.2198 0.0202 -0.0119 47SOL HW2 141 2.074 0.538 1.550 -1.1264 -0.8922 0.6781 48SOL OW 142 1.633 1.299 2.432 0.0995 -0.4828 0.4736 48SOL HW1 143 1.630 1.288 2.333 0.1329 -2.8511 0.6752 48SOL HW2 144 1.725 1.279 2.466 0.7947 2.7761 0.8205 49SOL OW 145 2.141 1.401 1.198 0.6349 0.4964 0.1264 49SOL HW1 146 2.112 1.448 1.115 0.6990 -0.8076 -0.6516 49SOL HW2 147 2.195 1.464 1.254 -0.8934 1.9515 0.0585 50SOL OW 148 1.847 2.304 0.378 0.3436 -0.7087 0.3364 50SOL HW1 149 1.777 2.339 0.316 -1.1015 -0.0204 2.2776 50SOL HW2 150 1.930 2.358 0.368 -0.1747 -0.0152 -0.3370 51SOL OW 151 2.211 2.081 1.496 0.0250 0.2092 0.3272 51SOL HW1 152 2.118 2.115 1.509 0.7696 2.2710 0.6745 51SOL HW2 153 2.238 2.028 1.576 -0.6741 0.0268 0.4474 52SOL OW 154 1.660 2.903 0.163 -0.3358 -0.3642 0.0644 52SOL HW1 155 1.658 2.907 0.063 1.0428 -0.8104 0.0092 52SOL HW2 156 1.651 2.808 0.194 0.3744 -0.3510 0.3250 53SOL OW 157 2.325 1.794 0.536 -0.4324 0.1812 -0.5985 53SOL HW1 158 2.381 1.720 0.499 -0.6762 -0.5207 0.3981 53SOL HW2 159 2.228 1.769 0.531 -0.4890 0.2200 0.1689 54SOL OW 160 1.488 0.735 1.579 0.3419 0.4725 0.9173 54SOL HW1 161 1.449 0.822 1.548 0.7164 0.6925 1.0535 54SOL HW2 162 1.455 0.661 1.521 0.1854 0.7356 0.6671 55SOL OW 163 2.218 2.069 0.912 -0.1199 0.5362 -0.6645 55SOL HW1 164 2.292 2.043 0.974 0.2951 1.7470 -0.6123 55SOL HW2 165 2.135 2.086 0.965 -0.3943 -0.6274 -0.7013 56SOL OW 166 2.397 0.107 2.549 0.7043 0.4011 -0.4183 56SOL HW1 167 2.484 0.066 2.524 0.3011 0.2266 -1.5967 56SOL HW2 168 2.413 0.199 2.586 1.3912 0.2862 -0.4173 57SOL OW 169 1.540 2.487 2.129 0.2685 -0.1448 -0.8806 57SOL HW1 170 1.562 2.562 2.066 -0.9099 0.8769 -0.1149 57SOL HW2 171 1.523 2.404 2.076 -1.8747 0.9566 -2.0620 58SOL OW 172 2.008 0.934 0.760 -0.6288 -0.7566 0.1847 58SOL HW1 173 1.977 0.888 0.843 -0.2909 0.9987 1.3411 58SOL HW2 174 1.940 0.921 0.688 -1.1147 -2.0053 0.8408 59SOL OW 175 2.405 0.700 0.123 -1.0499 0.1987 0.0959 59SOL HW1 176 2.412 0.766 0.048 -1.2208 0.5553 0.3945 59SOL HW2 177 2.491 0.699 0.174 -0.0830 -1.6416 -1.4146 60SOL OW 178 1.780 0.097 1.018 -0.0628 0.3156 0.0186 60SOL HW1 179 1.721 0.137 1.088 0.0589 -1.1051 0.9774 60SOL HW2 180 1.750 0.127 0.927 -3.0615 -1.2561 0.3712 61SOL OW 181 1.500 0.731 0.455 0.1642 0.1213 -0.0613 61SOL HW1 182 1.480 0.734 0.553 1.0167 -0.8167 0.1554 61SOL HW2 183 1.495 0.637 0.423 0.7201 0.3180 -0.7438 62SOL OW 184 1.456 1.880 1.596 0.0344 0.3461 0.2249 62SOL HW1 185 1.503 1.939 1.530 -1.0079 0.6613 -0.2611 62SOL HW2 186 1.439 1.790 1.554 -0.5185 0.5056 0.1005 63SOL OW 187 1.944 2.972 2.292 0.5152 -0.4628 -0.0811 63SOL HW1 188 1.943 2.911 2.213 0.9023 0.4337 -0.7946 63SOL HW2 189 2.037 2.978 2.328 0.3589 -0.7896 0.3824 64SOL OW 190 1.706 2.538 1.749 -0.1210 0.3412 -0.2252 64SOL HW1 191 1.743 2.484 1.825 0.4864 2.3163 0.9858 64SOL HW2 192 1.644 2.482 1.695 0.9429 -1.7072 0.5625 65SOL OW 193 1.889 1.469 2.108 -0.3008 -0.4153 0.1607 65SOL HW1 194 1.898 1.567 2.093 -0.5606 -0.5220 -0.7833 65SOL HW2 195 1.954 1.420 2.049 -0.7704 -0.8367 -0.0187 66SOL OW 196 1.611 1.667 0.297 -0.0248 -0.1681 -0.2340 66SOL HW1 197 1.597 1.584 0.351 1.5942 -0.6405 -0.4862 66SOL HW2 198 1.544 1.669 0.222 -1.7623 0.0989 1.2647 67SOL OW 199 2.197 2.932 1.114 -0.2055 -0.3632 -0.2182 67SOL HW1 200 2.138 3.004 1.150 -0.4379 -0.7743 0.2380 67SOL HW2 201 2.288 2.969 1.095 -0.6936 0.3621 -1.2442 68SOL OW 202 1.951 0.679 2.075 0.1668 0.9043 -0.3523 68SOL HW1 203 1.864 0.676 2.124 0.9391 -0.0069 1.0392 68SOL HW2 204 1.994 0.768 2.091 0.3177 0.6893 0.4704 69SOL OW 205 1.468 0.273 2.430 0.1851 -0.1905 -0.3093 69SOL HW1 206 1.412 0.204 2.385 0.2510 -0.8525 0.6175 69SOL HW2 207 1.559 0.273 2.389 0.6020 -1.5889 0.5664 70SOL OW 208 1.173 2.650 2.908 -0.0198 -0.3575 -0.1852 70SOL HW1 209 1.095 2.589 2.920 0.1219 -0.2279 1.6154 70SOL HW2 210 1.237 2.610 2.842 -0.7206 -1.3329 -0.2868 71SOL OW 211 2.065 2.899 2.600 -0.6373 0.3987 -0.5555 71SOL HW1 212 2.055 2.808 2.559 1.9741 0.1060 -0.6906 71SOL HW2 213 2.102 2.963 2.532 -0.6596 1.0964 0.0735 72SOL OW 214 1.655 1.786 1.755 0.0006 0.1892 0.1945 72SOL HW1 215 1.694 1.699 1.723 0.6715 0.3452 0.5658 72SOL HW2 216 1.572 1.807 1.702 -0.0102 -0.5349 -0.0862 73SOL OW 217 1.765 0.073 1.766 -0.4209 0.2725 -0.1767 73SOL HW1 218 1.780 0.029 1.677 1.0936 1.6959 -0.6855 73SOL HW2 219 1.846 0.125 1.791 -0.8279 -0.0942 2.0815 74SOL OW 220 1.853 1.693 0.117 0.1217 0.0884 0.2979 74SOL HW1 221 1.863 1.786 0.081 -1.4271 0.6808 1.3154 74SOL HW2 222 1.766 1.685 0.165 0.7962 -1.5420 1.3115 75SOL OW 223 2.570 2.575 0.500 -0.1607 0.2261 -0.1800 75SOL HW1 224 2.619 2.599 0.584 1.7057 0.0907 -1.1596 75SOL HW2 225 2.535 2.481 0.508 -0.3014 0.3395 0.5809 76SOL OW 226 1.672 1.313 2.160 0.3039 0.1371 0.3767 76SOL HW1 227 1.716 1.223 2.170 0.7239 0.2271 -0.5926 76SOL HW2 228 1.742 1.384 2.156 -0.0431 0.6177 1.9001 77SOL OW 229 1.705 0.778 1.725 -0.5223 0.0739 -0.1615 77SOL HW1 230 1.630 0.757 1.663 -0.4444 2.2022 -1.0543 77SOL HW2 231 1.689 0.867 1.768 1.7517 0.8865 -0.8548 78SOL OW 232 2.762 2.705 2.092 -0.2895 -0.3106 -0.0672 78SOL HW1 233 2.835 2.637 2.085 0.2660 0.2569 0.1623 78SOL HW2 234 2.673 2.659 2.085 0.0705 -1.1148 0.5081 79SOL OW 235 2.198 2.206 1.948 -0.7016 -0.5510 -0.1290 79SOL HW1 236 2.218 2.275 1.878 0.3703 -1.7478 -1.0508 79SOL HW2 237 2.221 2.243 2.038 -1.9923 0.9746 -0.3867 80SOL OW 238 2.051 1.658 1.063 -0.3378 0.2026 -0.1952 80SOL HW1 239 1.972 1.631 1.008 -0.5552 0.8787 -0.2258 80SOL HW2 240 2.119 1.703 1.005 -0.3534 0.4776 -0.0061 81SOL OW 241 2.240 1.396 2.569 -0.4919 -0.2859 -0.1731 81SOL HW1 242 2.206 1.408 2.662 -2.2936 1.4246 -0.9742 81SOL HW2 243 2.223 1.303 2.539 -1.0280 -0.5053 0.7666 82SOL OW 244 1.616 0.041 0.386 -0.2713 -0.3298 0.1738 82SOL HW1 245 1.637 3.006 0.302 -1.0172 -0.1714 -0.1131 82SOL HW2 246 1.624 2.994 0.464 -1.2080 -0.9192 -0.1776 83SOL OW 247 1.829 2.038 0.287 0.2655 0.0798 0.4410 83SOL HW1 248 1.737 2.048 0.249 0.2818 0.2729 0.4505 83SOL HW2 249 1.870 2.128 0.300 -1.2939 0.3861 4.8610 84SOL OW 250 2.120 0.424 0.435 -0.4625 0.4540 -0.8941 84SOL HW1 251 2.192 0.454 0.497 -0.8300 -0.1137 -0.1880 84SOL HW2 252 2.144 0.335 0.396 -0.8748 0.1588 -0.4875 85SOL OW 253 1.426 1.073 1.167 0.2872 -0.0433 0.5103 85SOL HW1 254 1.327 1.084 1.172 0.1925 -0.6304 0.0139 85SOL HW2 255 1.471 1.159 1.193 -0.3414 0.1331 1.0410 86SOL OW 256 1.744 1.763 2.423 0.3246 0.3001 -0.1788 86SOL HW1 257 1.843 1.758 2.408 0.3398 -0.9430 0.2734 86SOL HW2 258 1.719 1.857 2.446 1.0860 1.0879 -2.3260 87SOL OW 259 1.872 0.243 2.340 0.0921 0.2086 -0.2666 87SOL HW1 260 1.893 0.145 2.341 -1.0055 -0.0461 -0.6924 87SOL HW2 261 1.874 0.278 2.434 0.0612 -0.3195 -0.0650 88SOL OW 262 2.130 2.686 0.188 0.5186 0.0789 -0.1396 88SOL HW1 263 2.195 2.637 0.129 1.3245 1.4619 -0.4450 88SOL HW2 264 2.037 2.656 0.167 1.0085 -1.8639 0.2287 89SOL OW 265 1.575 1.651 1.453 -0.2153 -0.4221 -0.0390 89SOL HW1 266 1.585 1.746 1.421 0.1310 -0.8958 -1.3970 89SOL HW2 267 1.631 1.591 1.396 0.3516 -1.3355 1.4353 90SOL OW 268 2.286 1.655 1.273 -0.4092 -0.2058 0.0303 90SOL HW1 269 2.295 1.749 1.306 -1.6456 0.0344 -0.2759 90SOL HW2 270 2.368 1.629 1.223 -0.7653 1.3494 -1.4454 91SOL OW 271 2.055 1.325 1.932 -0.0191 -0.0579 -0.1605 91SOL HW1 272 2.115 1.404 1.937 0.0760 -0.1406 0.0134 91SOL HW2 273 2.019 1.315 1.839 -1.6682 1.3863 0.2678 92SOL OW 274 1.954 1.903 1.186 -0.0053 0.1537 -0.2350 92SOL HW1 275 2.009 1.830 1.145 1.5355 0.9700 0.3003 92SOL HW2 276 1.953 1.982 1.125 -1.1914 -0.0883 -0.5524 93SOL OW 277 1.424 2.516 0.312 0.7247 -0.4247 -0.5993 93SOL HW1 278 1.399 2.590 0.250 2.0935 -0.2409 -0.9579 93SOL HW2 279 1.385 2.430 0.279 -3.2629 0.4401 1.2777 94SOL OW 280 1.455 0.524 3.009 0.6641 -0.2724 0.3206 94SOL HW1 281 1.385 0.495 0.059 1.0694 -0.6703 0.5864 94SOL HW2 282 1.511 0.445 2.983 -0.2493 -0.4041 -1.4636 95SOL OW 283 2.432 1.394 2.358 -0.0407 -0.2745 0.3647 95SOL HW1 284 2.376 1.378 2.276 0.4602 -1.1587 0.1872 95SOL HW2 285 2.372 1.405 2.437 -0.5329 0.5892 -0.1044 96SOL OW 286 1.925 2.091 0.629 0.4492 -0.0456 0.0812 96SOL HW1 287 1.853 2.043 0.678 0.1787 0.2499 -0.0189 96SOL HW2 288 1.919 2.189 0.647 1.2206 -0.0793 0.5747 97SOL OW 289 1.581 2.475 0.843 -0.2157 0.6449 -0.5513 97SOL HW1 290 1.603 2.381 0.819 2.8320 1.5465 -1.7212 97SOL HW2 291 1.547 2.523 0.763 0.4051 1.0937 -0.5536 98SOL OW 292 2.516 1.855 0.285 -0.6172 0.5569 -0.1671 98SOL HW1 293 2.539 1.774 0.340 0.1458 0.6115 -0.3953 98SOL HW2 294 2.483 1.826 0.195 -1.5128 0.4768 0.1787 99SOL OW 295 2.072 2.131 2.648 0.0924 -0.8628 0.2824 99SOL HW1 296 2.020 2.046 2.638 0.0030 -0.7092 -0.6166 99SOL HW2 297 2.159 2.123 2.600 -0.1770 -0.2341 -0.3265 100SOL OW 298 2.280 1.003 1.728 -0.4790 0.1981 0.2221 100SOL HW1 299 2.305 1.094 1.762 0.6242 0.8555 -2.1276 100SOL HW2 300 2.359 0.942 1.734 -0.1717 0.4047 -1.2799 101SOL OW 301 2.168 1.994 2.964 0.1559 0.0535 0.5055 101SOL HW1 302 2.189 1.910 2.914 -3.3488 -1.1120 0.7424 101SOL HW2 303 2.194 1.981 0.045 -0.6177 -0.9087 0.6039 102SOL OW 304 1.692 1.919 1.996 -0.3579 0.0857 0.2564 102SOL HW1 305 1.665 1.858 2.070 0.4227 -0.5039 0.0689 102SOL HW2 306 1.668 1.878 1.908 0.9113 -0.3481 0.0978 103SOL OW 307 1.508 1.108 2.601 -0.0384 0.0135 -0.1907 103SOL HW1 308 1.570 1.042 2.643 -0.4005 -1.1868 -1.4605 103SOL HW2 309 1.562 1.178 2.554 0.3583 -0.2901 -0.1977 104SOL OW 310 1.917 0.479 0.228 -0.7068 -0.2869 -0.4995 104SOL HW1 311 1.830 0.443 0.262 -0.2156 -1.7195 -0.6945 104SOL HW2 312 1.986 0.473 0.301 -1.0608 2.1142 0.1112 105SOL OW 313 2.334 2.675 2.813 0.3358 0.3267 -0.4510 105SOL HW1 314 2.382 2.763 2.812 0.6222 0.2345 1.3285 105SOL HW2 315 2.336 2.638 2.906 -0.8782 -0.9700 -0.9177 106SOL OW 316 1.970 2.228 1.509 0.4568 -0.1336 0.6969 106SOL HW1 317 2.001 2.295 1.576 -0.0024 1.5042 -0.6552 106SOL HW2 318 1.874 2.245 1.487 0.6916 -0.3761 -0.6382 107SOL OW 319 2.326 0.529 0.618 0.3057 -0.0112 -0.1038 107SOL HW1 320 2.299 0.574 0.703 2.1270 -0.1864 0.6140 107SOL HW2 321 2.403 0.578 0.576 1.1062 -1.3553 -0.2876 108SOL OW 322 2.167 1.898 2.120 0.3442 -0.4175 0.1117 108SOL HW1 323 2.222 1.856 2.047 -0.4971 -2.4401 0.5849 108SOL HW2 324 2.092 1.950 2.079 -0.3990 -1.9185 -0.4959 109SOL OW 325 1.749 2.317 1.965 0.5055 0.6392 0.4533 109SOL HW1 326 1.788 2.248 1.905 0.2119 0.5010 0.4235 109SOL HW2 327 1.818 2.344 2.033 0.8477 0.8193 0.0412 110SOL OW 328 1.568 1.431 2.988 -0.0593 -0.8851 0.2533 110SOL HW1 329 1.519 1.359 2.938 1.0188 -0.0151 -2.2052 110SOL HW2 330 1.644 1.391 0.023 0.6792 -1.4926 -1.2909 111SOL OW 331 2.301 0.635 0.866 0.1676 -0.0069 -0.2463 111SOL HW1 332 2.235 0.664 0.935 1.1004 0.5530 0.4450 111SOL HW2 333 2.386 0.607 0.911 0.2978 -1.0270 -1.0955 112SOL OW 334 2.395 0.896 1.429 0.7983 0.0319 -0.3868 112SOL HW1 335 2.367 0.958 1.502 -2.3573 0.2254 -1.6286 112SOL HW2 336 2.386 0.802 1.460 1.7500 0.1090 0.1831 113SOL OW 337 1.937 2.384 2.130 -0.0690 0.3706 -0.0324 113SOL HW1 338 1.946 2.473 2.174 -0.1191 -0.5605 1.9722 113SOL HW2 339 2.015 2.327 2.154 -0.5100 -0.4526 -0.5064 114SOL OW 340 2.284 2.317 2.804 0.2168 0.1190 -0.0904 114SOL HW1 341 2.197 2.268 2.806 0.3867 -0.1893 -0.0616 114SOL HW2 342 2.299 2.357 2.714 -0.0178 0.2887 -0.0534 115SOL OW 343 1.967 0.087 0.588 -0.2856 -0.2697 -0.1780 115SOL HW1 344 1.989 0.115 0.495 1.5908 -1.1964 -0.0634 115SOL HW2 345 2.003 3.011 0.605 -0.4491 -0.0528 1.5179 116SOL OW 346 1.461 1.693 0.084 1.1335 0.2228 0.1165 116SOL HW1 347 1.462 1.594 0.066 1.6485 0.4296 -1.1420 116SOL HW2 348 1.493 1.741 0.002 -2.1165 1.6255 -0.4626 117SOL OW 349 2.536 2.242 0.184 0.3337 -0.8750 0.3805 117SOL HW1 350 2.550 2.204 0.093 1.0767 -0.1100 0.1564 117SOL HW2 351 2.510 2.170 0.247 -0.6598 -1.3412 -0.5311 118SOL OW 352 1.661 2.323 0.154 -0.2241 -0.0363 0.0081 118SOL HW1 353 1.673 2.386 0.078 -1.3084 -0.0699 -0.2120 118SOL HW2 354 1.626 2.236 0.120 0.7465 -0.5741 0.3735 119SOL OW 355 2.122 2.522 1.928 0.3549 0.0069 -0.5823 119SOL HW1 356 2.096 2.509 2.023 -0.3052 0.7050 -0.6564 119SOL HW2 357 2.220 2.544 1.923 1.2267 -3.2496 -0.3575 120SOL OW 358 1.599 0.547 1.860 -0.5284 -0.0842 -0.0823 120SOL HW1 359 1.563 0.470 1.807 -0.8340 -0.6649 0.9441 120SOL HW2 360 1.629 0.619 1.798 -2.5737 0.0283 -1.0308 121SOL OW 361 2.410 1.064 1.094 0.3075 -0.2736 -0.3043 121SOL HW1 362 2.440 1.040 1.186 0.8162 -0.1328 -0.4309 121SOL HW2 363 2.474 1.026 1.027 -0.1684 -0.5471 -0.6112 122SOL OW 364 1.969 1.207 0.504 0.5294 0.4899 -0.3756 122SOL HW1 365 2.000 1.202 0.599 -0.2109 0.7583 -0.1165 122SOL HW2 366 2.004 1.128 0.453 0.7961 0.2624 0.1600 123SOL OW 367 1.965 1.474 0.631 -0.3215 -0.6181 -0.1486 123SOL HW1 368 1.983 1.384 0.590 0.7560 0.4870 -2.2881 123SOL HW2 369 1.872 1.502 0.610 -0.2384 -0.6831 -0.6098 124SOL OW 370 2.194 2.133 2.391 -0.5455 -0.2454 0.0345 124SOL HW1 371 2.102 2.127 2.354 -1.1664 -1.0799 1.6288 124SOL HW2 372 2.234 2.042 2.398 -0.4864 -0.1401 1.4250 125SOL OW 373 1.675 0.625 2.119 -0.4228 0.1916 -0.3427 125SOL HW1 374 1.632 0.715 2.129 -0.1818 0.6596 -2.8744 125SOL HW2 375 1.631 0.575 2.045 0.9737 -0.8387 -0.5163 126SOL OW 376 2.442 2.090 1.860 -0.1469 -0.1407 -0.1991 126SOL HW1 377 2.377 2.131 1.924 0.1045 -0.6937 0.4121 126SOL HW2 378 2.423 2.124 1.768 0.0751 1.3764 0.2891 127SOL OW 379 1.612 1.742 2.190 0.5309 -0.5783 0.2820 127SOL HW1 380 1.534 1.679 2.186 0.1510 -0.1137 0.2185 127SOL HW2 381 1.664 1.725 2.273 0.8782 -1.4894 -0.1097 128SOL OW 382 2.569 0.887 1.675 0.5700 0.3023 0.1213 128SOL HW1 383 2.654 0.879 1.727 1.3073 -0.5678 -1.1555 128SOL HW2 384 2.591 0.902 1.578 -0.7503 1.8526 0.0204 129SOL OW 385 2.660 1.786 1.122 -0.8103 0.1874 -0.2225 129SOL HW1 386 2.659 1.788 1.022 -3.1452 1.0324 -0.2464 129SOL HW2 387 2.684 1.877 1.156 0.9811 -0.3446 0.0452 130SOL OW 388 1.695 1.544 2.572 -0.0724 -0.3121 -0.4968 130SOL HW1 389 1.705 1.610 2.498 -2.5597 0.0205 -0.6511 130SOL HW2 390 1.690 1.452 2.535 0.8247 -0.3471 -0.5322 131SOL OW 391 2.197 1.977 0.215 0.0622 0.2432 -0.0378 131SOL HW1 392 2.227 1.884 0.236 1.0662 0.1742 -1.5962 131SOL HW2 393 2.146 2.014 0.292 -2.1137 -2.3065 -0.1274 132SOL OW 394 2.530 1.146 2.274 -0.2228 -0.0902 -0.1932 132SOL HW1 395 2.474 1.094 2.339 -0.6713 -0.3447 -0.7705 132SOL HW2 396 2.543 1.239 2.308 3.1027 -1.2922 2.3672 133SOL OW 397 1.516 2.649 2.827 -0.3515 0.4020 0.1001 133SOL HW1 398 1.457 2.626 2.750 -0.0710 0.5138 -0.1515 133SOL HW2 399 1.486 2.735 2.868 -1.2989 -0.2928 0.9376 134SOL OW 400 1.369 2.633 2.264 -0.2720 -0.7143 -0.3544 134SOL HW1 401 1.455 2.586 2.246 0.5374 0.2266 0.8694 134SOL HW2 402 1.292 2.574 2.238 0.6989 -2.3311 0.3162 135SOL OW 403 1.802 0.776 0.356 -0.2572 -0.1250 0.3750 135SOL HW1 404 1.708 0.810 0.355 -0.9425 -1.8865 0.2498 135SOL HW2 405 1.840 0.779 0.264 -0.2013 0.5459 0.4172 136SOL OW 406 1.876 2.587 0.131 0.0636 -0.1747 -0.7952 136SOL HW1 407 1.810 2.534 0.078 -0.0761 -1.8208 0.9280 136SOL HW2 408 1.827 2.651 0.190 0.0461 -0.6693 -0.2682 137SOL OW 409 2.034 1.524 0.214 -0.3557 0.2005 0.2357 137SOL HW1 410 2.126 1.562 0.220 -0.4386 0.2476 1.7152 137SOL HW2 411 1.970 1.595 0.185 0.1667 -0.0185 -1.5225 138SOL OW 412 1.786 1.829 0.483 -0.2050 -0.3420 -0.4550 138SOL HW1 413 1.745 1.771 0.412 0.1762 -0.3526 -0.6676 138SOL HW2 414 1.817 1.915 0.441 0.1673 -0.4164 -0.3303 139SOL OW 415 1.798 1.555 0.933 0.0749 -0.0389 0.4335 139SOL HW1 416 1.824 1.476 0.988 -1.6436 -1.5776 -0.8442 139SOL HW2 417 1.803 1.531 0.836 -3.2505 0.3932 0.0548 140SOL OW 418 2.217 2.371 2.240 -0.1768 0.3557 -0.0388 140SOL HW1 419 2.225 2.289 2.298 -0.2837 1.6467 1.8992 140SOL HW2 420 2.293 2.433 2.260 0.2303 0.5015 -1.9177 141SOL OW 421 1.642 1.041 0.031 0.0608 0.4016 0.0699 141SOL HW1 422 1.605 0.948 0.030 0.5897 0.1882 -0.2363 141SOL HW2 423 1.589 1.099 2.984 1.0532 -0.2395 -1.4562 142SOL OW 424 2.418 0.006 0.523 -0.0949 -0.0854 -0.3094 142SOL HW1 425 2.358 0.021 0.601 -0.4988 -0.0015 -0.6308 142SOL HW2 426 2.466 0.091 0.501 0.8020 -0.3681 0.4791 143SOL OW 427 2.460 0.822 0.530 0.1329 0.1227 0.3050 143SOL HW1 428 2.389 0.892 0.543 0.4210 0.0406 2.7614 143SOL HW2 429 2.496 0.794 0.619 1.9728 -1.1886 -0.7834 144SOL OW 430 2.467 0.735 1.981 0.2594 -0.3636 -0.3731 144SOL HW1 431 2.371 0.751 1.957 -0.5885 -2.2242 1.4525 144SOL HW2 432 2.518 0.821 1.972 -1.4650 0.6000 -1.7226 145SOL OW 433 2.590 2.127 1.243 0.4805 0.1550 0.4038 145SOL HW1 434 2.570 2.225 1.240 -1.3010 -0.2001 -3.0064 145SOL HW2 435 2.550 2.088 1.326 1.3813 2.2761 1.9318 146SOL OW 436 2.341 1.258 0.614 0.7128 0.3683 -0.5988 146SOL HW1 437 2.300 1.333 0.666 0.7633 1.6413 -2.3300 146SOL HW2 438 2.287 1.175 0.628 -1.2338 1.4803 -1.1215 147SOL OW 439 1.389 2.148 1.771 -0.3761 0.3862 0.5864 147SOL HW1 440 1.412 2.173 1.865 0.3426 0.2181 0.4614 147SOL HW2 441 1.360 2.052 1.768 0.3582 0.1628 0.5225 148SOL OW 442 1.848 3.009 1.392 -0.1763 -0.2143 -0.4130 148SOL HW1 443 1.864 2.949 1.470 1.2661 1.1880 0.4088 148SOL HW2 444 1.750 0.013 1.385 -0.4886 -1.4496 0.1805 149SOL OW 445 1.213 2.963 2.540 0.5435 -0.3099 -0.3132 149SOL HW1 446 1.221 3.015 2.455 0.6556 0.0922 -0.0602 149SOL HW2 447 1.129 2.990 2.588 1.5845 1.1065 0.7861 150SOL OW 448 2.578 1.623 0.456 0.2668 -0.3418 -0.2100 150SOL HW1 449 2.527 1.558 0.400 -0.8523 0.4281 -0.1249 150SOL HW2 450 2.587 1.588 0.549 1.6761 -1.3900 -0.7180 151SOL OW 451 2.252 0.025 0.738 0.0998 0.2141 0.0921 151SOL HW1 452 2.175 2.999 0.786 -0.5165 -0.7389 -1.6379 151SOL HW2 453 2.278 0.111 0.784 -1.2410 -0.0141 1.3515 152SOL OW 454 2.126 1.134 2.326 0.0847 0.2104 0.0662 152SOL HW1 455 2.180 1.162 2.247 -0.8186 1.1340 -0.2540 152SOL HW2 456 2.145 1.196 2.403 -0.8996 0.8973 -0.2205 153SOL OW 457 1.615 2.729 2.507 -0.8495 0.0528 -0.0486 153SOL HW1 458 1.658 2.700 2.593 -1.6934 2.4129 1.2561 153SOL HW2 459 1.516 2.733 2.520 -1.0671 -0.3423 -1.4288 154SOL OW 460 1.612 2.671 1.166 -0.5368 0.2066 -0.2600 154SOL HW1 461 1.691 2.632 1.213 0.1275 0.5026 -1.1237 154SOL HW2 462 1.545 2.599 1.148 0.2464 -0.3603 -0.9640 155SOL OW 463 1.665 2.025 2.467 0.1827 0.0241 -0.0263 155SOL HW1 464 1.655 2.087 2.544 -1.9595 -1.2240 0.7622 155SOL HW2 465 1.622 2.065 2.386 -1.7339 -0.6373 0.6305 156SOL OW 466 2.409 2.600 2.571 -0.1148 0.1984 0.6594 156SOL HW1 467 2.391 2.631 2.664 -0.6554 0.2339 0.5431 156SOL HW2 468 2.356 2.518 2.552 0.3854 -0.1037 0.5526 157SOL OW 469 1.618 1.114 1.525 0.5136 -0.1494 -0.0094 157SOL HW1 470 1.666 1.077 1.605 0.2521 -0.8224 -0.1587 157SOL HW2 471 1.557 1.188 1.554 1.3069 0.4116 0.2428 158SOL OW 472 1.490 1.187 2.870 0.0764 0.3449 -0.5498 158SOL HW1 473 1.395 1.191 2.899 0.5069 -1.6625 1.4152 158SOL HW2 474 1.494 1.179 2.770 -1.8491 -0.4035 -0.6109 159SOL OW 475 2.269 0.257 1.902 0.6435 0.3823 0.5411 159SOL HW1 476 2.242 0.337 1.955 -1.0659 -0.2394 0.6982 159SOL HW2 477 2.307 0.286 1.814 -0.5055 1.3822 0.3489 160SOL OW 478 2.408 0.910 2.956 0.5051 0.9169 -0.3172 160SOL HW1 479 2.481 0.972 2.983 -0.1562 0.7721 2.0523 160SOL HW2 480 2.319 0.952 2.978 0.0355 -0.6753 1.0317 161SOL OW 481 2.492 2.408 1.218 -0.3583 -0.0931 0.3414 161SOL HW1 482 2.419 2.387 1.152 0.1398 -1.0552 0.0733 161SOL HW2 483 2.581 2.400 1.172 0.1750 -3.2270 1.6232 162SOL OW 484 1.488 0.470 0.356 0.2364 -0.2408 0.2110 162SOL HW1 485 1.395 0.444 0.330 0.3696 0.7153 -1.3100 162SOL HW2 486 1.554 0.419 0.301 0.6954 -1.8830 2.1743 163SOL OW 487 1.885 1.500 2.944 0.5762 -0.4980 0.8191 163SOL HW1 488 1.862 1.417 2.995 -0.0283 -0.0184 1.3477 163SOL HW2 489 1.876 1.579 3.004 -0.9318 0.1679 -0.2449 164SOL OW 490 2.252 2.276 0.703 -0.5422 0.6262 -0.4935 164SOL HW1 491 2.229 2.216 0.780 -1.8346 -1.0266 -2.0854 164SOL HW2 492 2.195 2.358 0.708 -1.2366 0.1363 -0.1488 165SOL OW 493 1.599 2.042 0.089 0.2140 -0.5804 -0.3437 165SOL HW1 494 1.508 2.007 0.110 -0.6332 0.0893 -2.6318 165SOL HW2 495 1.639 1.989 0.015 1.8554 -1.0604 0.8388 166SOL OW 496 1.926 2.180 1.796 -0.0850 0.2151 -0.3752 166SOL HW1 497 1.964 2.273 1.792 1.6749 -0.4021 0.6851 166SOL HW2 498 1.975 2.121 1.732 -0.9039 -0.0868 -0.7318 167SOL OW 499 2.598 2.512 0.235 0.6061 -0.0508 0.3890 167SOL HW1 500 2.590 2.414 0.215 -0.1154 0.4530 -2.1019 167SOL HW2 501 2.575 2.528 0.331 0.1403 -2.2530 0.6999 168SOL OW 502 2.285 1.713 2.861 -0.0341 -0.3671 -0.2549 168SOL HW1 503 2.234 1.631 2.836 -1.2654 1.1339 -3.0847 168SOL HW2 504 2.341 1.742 2.784 -0.0282 1.7394 0.4891 169SOL OW 505 1.736 2.452 2.957 -0.6483 -0.6278 0.1081 169SOL HW1 506 1.801 2.419 2.889 0.7933 -0.7056 1.4658 169SOL HW2 507 1.653 2.486 2.911 0.5472 -0.0236 -1.7117 170SOL OW 508 1.991 2.380 2.477 0.2583 -0.0369 -0.0779 170SOL HW1 509 1.921 2.374 2.548 1.0687 2.0476 0.9876 170SOL HW2 510 1.961 2.329 2.396 -0.2257 -3.4350 2.0653 171SOL OW 511 2.621 0.760 0.797 -0.4017 0.3028 0.4541 171SOL HW1 512 2.598 0.700 0.874 -0.4385 0.7012 0.7541 171SOL HW2 513 2.642 0.704 0.717 -0.1862 -0.1191 0.8013 172SOL OW 514 1.766 1.548 1.669 0.3608 0.1762 -0.2016 172SOL HW1 515 1.807 1.458 1.686 0.2091 0.2591 0.6532 172SOL HW2 516 1.748 1.558 1.571 -0.3134 -1.0327 -0.2275 173SOL OW 517 1.509 2.547 0.600 0.1287 -0.5372 0.3854 173SOL HW1 518 1.485 2.515 0.509 -0.8615 -0.8382 0.7406 173SOL HW2 519 1.574 2.623 0.592 0.0566 -0.5611 -0.5684 174SOL OW 520 2.113 0.256 2.744 0.4410 -0.2720 0.4750 174SOL HW1 521 2.089 0.160 2.761 1.9587 -0.4916 1.5894 174SOL HW2 522 2.212 0.265 2.738 0.2854 1.0800 -0.7655 175SOL OW 523 2.332 2.517 0.014 0.0689 0.0954 -0.4392 175SOL HW1 524 2.408 2.519 0.079 0.4492 2.0965 -0.8626 175SOL HW2 525 2.331 2.430 2.981 2.0893 0.0133 -0.4101 176SOL OW 526 1.287 2.960 0.056 0.0527 -0.3458 -0.0620 176SOL HW1 527 1.197 2.918 0.043 1.7379 -4.4742 -0.0921 176SOL HW2 528 1.333 2.967 2.983 0.7771 -1.0205 0.2464 177SOL OW 529 1.483 2.437 1.096 -0.2533 0.1583 0.2722 177SOL HW1 530 1.479 2.464 0.999 -2.3846 -1.5872 -0.1919 177SOL HW2 531 1.457 2.341 1.105 -0.9420 0.5214 2.6864 178SOL OW 532 2.025 0.148 0.330 -0.9875 -0.2174 -0.0675 178SOL HW1 533 1.989 0.176 0.241 1.5628 1.9137 -0.5622 178SOL HW2 534 2.081 0.065 0.318 -1.6392 -0.6498 -0.1905 179SOL OW 535 1.846 0.620 1.172 0.0794 0.1540 -0.6748 179SOL HW1 536 1.754 0.583 1.165 0.6328 -1.2454 -0.7898 179SOL HW2 537 1.912 0.552 1.140 1.5254 -0.5646 3.2535 180SOL OW 538 1.686 2.167 2.706 -0.0699 0.7441 0.3297 180SOL HW1 539 1.682 2.073 2.742 0.0675 1.2184 1.6466 180SOL HW2 540 1.775 2.206 2.725 -0.2838 1.3023 0.1900 181SOL OW 541 2.463 1.979 2.727 -0.1442 -0.3264 -0.5144 181SOL HW1 542 2.449 1.897 2.671 -0.0486 -0.7747 0.1136 181SOL HW2 543 2.375 2.010 2.763 -0.2250 0.0460 -1.0209 182SOL OW 544 2.055 2.600 2.751 0.6340 0.4386 0.0027 182SOL HW1 545 2.140 2.652 2.744 1.0079 -0.0185 1.0122 182SOL HW2 546 2.057 2.542 2.833 0.0437 -0.8407 -0.8522 183SOL OW 547 2.087 1.252 1.422 0.1369 -0.0843 -0.3611 183SOL HW1 548 2.072 1.161 1.385 0.6269 0.2881 -1.5398 183SOL HW2 549 2.109 1.315 1.347 -2.5763 1.5362 0.0874 184SOL OW 550 1.921 2.854 1.603 -0.2830 0.1170 0.4145 184SOL HW1 551 1.894 2.761 1.578 -0.6584 -0.2072 1.9686 184SOL HW2 552 1.935 2.860 1.701 2.1828 1.1151 0.0634 185SOL OW 553 1.574 0.315 1.689 -0.0163 0.4347 -0.3703 185SOL HW1 554 1.491 0.305 1.635 -0.0063 -2.6068 0.0111 185SOL HW2 555 1.594 0.229 1.737 0.5608 2.5535 3.6655 186SOL OW 556 2.157 2.000 1.769 -0.1076 -0.8537 0.1117 186SOL HW1 557 2.147 2.073 1.836 -0.5296 -0.1486 -0.6885 186SOL HW2 558 2.074 1.944 1.767 -0.2978 -0.5660 -0.1654 187SOL OW 559 1.587 1.690 2.839 0.0243 0.0987 0.6078 187SOL HW1 560 1.606 1.606 2.890 -0.4333 -0.1919 0.3044 187SOL HW2 561 1.591 1.671 2.741 0.7512 0.6243 0.5306 188SOL OW 562 1.681 1.486 1.247 0.0099 -0.2188 0.3482 188SOL HW1 563 1.679 1.491 1.147 -3.6583 -1.3907 0.1893 188SOL HW2 564 1.660 1.392 1.275 -2.0102 0.6867 2.1336 189SOL OW 565 1.899 1.288 2.504 -0.3910 0.2270 0.6691 189SOL HW1 566 1.938 1.363 2.451 0.1249 -0.4870 0.0199 189SOL HW2 567 1.973 1.229 2.537 -0.9084 -1.3306 -0.8451 190SOL OW 568 2.377 0.641 1.545 -0.5857 -0.3107 -0.1038 190SOL HW1 569 2.287 0.597 1.555 0.1266 -1.9934 -0.6567 190SOL HW2 570 2.425 0.637 1.633 -2.0843 3.2346 1.0641 191SOL OW 571 1.688 2.207 0.846 0.1996 0.0346 0.5197 191SOL HW1 572 1.735 2.248 0.924 0.0422 1.0560 0.0940 191SOL HW2 573 1.665 2.112 0.867 0.1612 0.2939 1.7030 192SOL OW 574 2.617 2.906 2.285 0.7652 -0.0474 -0.3428 192SOL HW1 575 2.593 2.895 2.381 0.0577 -2.0144 -0.6950 192SOL HW2 576 2.675 2.830 2.256 0.5058 0.2030 -1.5908 193SOL OW 577 2.396 2.775 0.400 -0.1855 0.0614 -0.1339 193SOL HW1 578 2.403 2.860 0.454 -0.6577 -1.0671 1.8221 193SOL HW2 579 2.450 2.704 0.445 -2.1339 -1.4421 -0.0519 194SOL OW 580 1.550 0.873 1.335 -0.3979 -0.0638 0.3219 194SOL HW1 581 1.496 0.940 1.284 0.9913 1.9174 1.2991 194SOL HW2 582 1.601 0.920 1.407 -0.3793 -2.4148 1.9407 195SOL OW 583 1.784 1.035 1.755 -0.3669 0.5731 0.4578 195SOL HW1 584 1.788 1.036 1.855 3.0017 -1.4875 0.4937 195SOL HW2 585 1.867 0.993 1.718 -1.9607 0.2342 -3.2305 196SOL OW 586 1.926 1.968 0.039 -0.1721 0.5585 0.5460 196SOL HW1 587 2.013 1.985 3.009 -0.7169 1.3651 -0.2283 196SOL HW2 588 1.928 2.002 0.133 0.5333 0.0357 0.7263 197SOL OW 589 2.283 2.777 1.336 0.3331 0.0156 -0.6439 197SOL HW1 590 2.272 2.799 1.239 1.8113 -0.7904 -1.0223 197SOL HW2 591 2.378 2.789 1.363 0.6003 -2.5982 -0.0735 198SOL OW 592 2.402 1.296 0.139 0.0829 0.2863 -0.4575 198SOL HW1 593 2.306 1.294 0.112 0.3730 0.7342 -1.5558 198SOL HW2 594 2.448 1.213 0.107 0.4093 0.7804 -1.2883 199SOL OW 595 1.518 0.862 0.965 -0.2412 0.1044 -0.1811 199SOL HW1 596 1.582 0.921 0.915 -0.0936 1.0077 1.0152 199SOL HW2 597 1.478 0.914 1.041 -1.1313 -0.9548 0.0947 200SOL OW 598 1.489 2.323 2.580 0.3713 -0.1005 -0.7998 200SOL HW1 599 1.553 2.280 2.644 -1.3355 -1.3594 0.1500 200SOL HW2 600 1.498 2.279 2.490 0.5950 -0.5173 -0.5777 201SOL OW 601 2.197 0.923 1.038 0.0153 -0.3933 0.1557 201SOL HW1 602 2.285 0.970 1.033 1.2655 -2.7547 -2.4096 201SOL HW2 603 2.209 0.834 1.080 -1.0067 -0.9589 -0.6999 202SOL OW 604 1.403 0.148 0.197 0.1495 0.1526 -0.0918 202SOL HW1 605 1.358 0.073 0.149 -0.1443 -1.0687 1.9977 202SOL HW2 606 1.465 0.112 0.267 -0.6544 1.8302 1.5768 203SOL OW 607 2.594 1.205 0.679 0.3709 0.4265 0.4663 203SOL HW1 608 2.508 1.231 0.636 -0.0672 -0.3874 0.8319 203SOL HW2 609 2.662 1.184 0.608 0.5316 1.8383 0.1684 204SOL OW 610 1.805 2.650 2.705 0.3969 -0.1322 -0.2175 204SOL HW1 611 1.759 2.650 2.795 1.6095 0.0473 0.4234 204SOL HW2 612 1.903 2.637 2.718 0.7397 0.9954 -1.4443 205SOL OW 613 1.332 2.693 0.130 0.4286 0.2297 0.3325 205SOL HW1 614 1.316 2.792 0.133 1.2791 0.4197 -0.8531 205SOL HW2 615 1.295 2.655 0.045 1.4683 -0.2110 0.0666 206SOL OW 616 2.044 0.950 0.347 0.3741 0.1824 -0.1447 206SOL HW1 617 1.951 0.918 0.363 0.2734 0.3823 -0.3171 206SOL HW2 618 2.106 0.872 0.337 0.2680 0.0532 0.2302 207SOL OW 619 1.987 2.758 0.581 -0.3767 0.3054 0.4468 207SOL HW1 620 2.025 2.788 0.493 -2.4639 -0.2281 -0.7209 207SOL HW2 621 2.016 2.664 0.599 2.9732 1.5105 2.1903 208SOL OW 622 2.552 2.925 0.755 -0.1632 0.3624 0.1663 208SOL HW1 623 2.479 2.948 0.691 0.0162 0.7581 0.0967 208SOL HW2 624 2.577 2.829 0.745 -1.6123 -0.1508 1.1431 209SOL OW 625 1.901 0.581 1.454 -1.1272 0.7008 0.6642 209SOL HW1 626 1.856 0.493 1.468 0.3502 -0.4564 -1.3664 209SOL HW2 627 1.895 0.607 1.357 0.1924 1.8317 0.8509 210SOL OW 628 2.376 0.234 1.029 0.8004 0.3554 -0.0816 210SOL HW1 629 2.343 0.265 0.939 1.3009 -0.4640 -0.5608 210SOL HW2 630 2.460 0.284 1.052 0.5339 0.7451 0.0442 211SOL OW 631 1.536 0.766 0.009 -0.2223 0.4405 -0.1363 211SOL HW1 632 1.490 0.805 0.089 1.9819 -1.0021 1.9760 211SOL HW2 633 1.504 0.673 3.010 0.9454 -0.0693 0.4622 212SOL OW 634 1.412 2.097 1.335 -0.3094 0.5039 -0.0700 212SOL HW1 635 1.348 2.146 1.395 -0.0809 1.0372 -0.2535 212SOL HW2 636 1.506 2.125 1.357 -0.2597 1.2198 -1.1191 213SOL OW 637 1.534 0.524 2.508 0.0807 0.6327 -0.2286 213SOL HW1 638 1.454 0.584 2.509 0.7040 1.4738 -0.2252 213SOL HW2 639 1.511 0.438 2.462 -0.2016 1.7405 -2.2535 214SOL OW 640 2.333 0.976 2.396 -0.1353 -0.2220 -0.1945 214SOL HW1 641 2.247 1.019 2.372 -1.0617 -1.3647 0.9512 214SOL HW2 642 2.328 0.939 2.489 1.1251 -1.4792 -0.5874 215SOL OW 643 2.229 0.691 1.168 0.0757 -0.0431 -0.3855 215SOL HW1 644 2.300 0.654 1.228 -0.6455 0.1857 0.6190 215SOL HW2 645 2.161 0.620 1.149 -0.4257 0.2720 0.1963 216SOL OW 646 1.451 0.896 0.224 0.3384 0.2909 0.1931 216SOL HW1 647 1.407 0.984 0.244 -0.0907 -0.1729 1.3999 216SOL HW2 648 1.449 0.839 0.306 0.9101 -0.7253 -0.4824 217SOL OW 649 2.109 0.893 2.927 -0.2416 0.5070 0.2355 217SOL HW1 650 2.061 0.967 2.879 -2.3482 -0.7425 0.3239 217SOL HW2 651 2.097 0.807 2.878 -0.8283 -0.4462 1.9643 218SOL OW 652 1.938 0.367 0.895 -0.4054 -0.1983 0.1129 218SOL HW1 653 1.890 0.453 0.875 -0.1941 -0.2498 -0.6271 218SOL HW2 654 1.893 0.292 0.847 0.7987 -0.1529 -1.1325 219SOL OW 655 2.043 2.708 1.154 0.1477 0.0162 -0.1954 219SOL HW1 656 1.960 2.759 1.133 0.4937 0.8068 0.3044 219SOL HW2 657 2.121 2.771 1.156 0.4504 -0.3677 1.2963 220SOL OW 658 2.247 1.477 0.712 0.3166 0.2955 -0.1050 220SOL HW1 659 2.154 1.480 0.674 -0.2656 0.4939 1.2862 220SOL HW2 660 2.259 1.552 0.776 0.8850 -0.6861 0.9774 221SOL OW 661 2.686 0.368 0.800 -0.2380 -0.2129 0.4513 221SOL HW1 662 2.669 0.372 0.898 -1.5078 -0.5413 0.2603 221SOL HW2 663 2.722 0.278 0.775 2.9503 0.8078 1.0019 222SOL OW 664 2.726 0.121 0.658 0.5230 0.0834 -0.3615 222SOL HW1 665 2.756 0.095 0.566 2.0509 0.2949 0.0642 222SOL HW2 666 2.689 0.041 0.705 1.9929 -0.5869 -0.3030 223SOL OW 667 2.647 0.967 0.373 -0.1271 -0.0818 -0.1028 223SOL HW1 668 2.680 1.061 0.379 -0.4791 0.0189 0.3826 223SOL HW2 669 2.608 0.940 0.461 1.5695 -1.2992 0.3254 224SOL OW 670 2.573 1.075 0.105 0.0637 0.3125 0.4330 224SOL HW1 671 2.665 1.113 0.103 0.7019 -1.0162 2.2083 224SOL HW2 672 2.563 1.015 0.184 -2.0348 -0.3549 -0.2622 225SOL OW 673 1.664 1.919 1.405 0.2610 -0.1369 0.4788 225SOL HW1 674 1.759 1.891 1.419 0.3471 -1.0309 -1.4879 225SOL HW2 675 1.662 2.000 1.345 -0.2067 0.0364 0.7246 226SOL OW 676 2.252 0.982 0.629 0.3280 0.5444 -0.0833 226SOL HW1 677 2.196 0.967 0.548 0.4585 -2.1983 0.2484 226SOL HW2 678 2.199 0.958 0.711 0.3016 2.9559 0.6971 227SOL OW 679 2.035 2.945 0.890 -0.0987 -0.6194 0.2431 227SOL HW1 680 1.941 2.914 0.883 -0.7110 0.7339 1.7903 227SOL HW2 681 2.076 2.909 0.974 0.8203 -1.2584 -0.4501 228SOL OW 682 1.884 0.876 0.091 0.6687 0.5521 0.2488 228SOL HW1 683 1.962 0.834 0.045 1.3767 2.0404 0.0292 228SOL HW2 684 1.825 0.920 0.024 -0.0524 -0.0486 0.4765 229SOL OW 685 2.252 0.895 2.670 -0.8948 0.2785 -0.0728 229SOL HW1 686 2.210 0.805 2.684 -1.9435 0.8801 0.8744 229SOL HW2 687 2.303 0.921 2.752 -0.7792 0.6437 -0.2562 230SOL OW 688 2.277 1.329 1.646 0.2168 -0.0335 -0.1378 230SOL HW1 689 2.288 1.418 1.601 2.1371 0.0019 0.2866 230SOL HW2 690 2.206 1.277 1.600 -0.5572 1.4907 -0.7534 231SOL OW 691 2.554 2.826 2.555 -0.2930 -0.3414 0.2943 231SOL HW1 692 2.529 2.730 2.564 -0.8723 -0.2336 -0.0849 231SOL HW2 693 2.504 2.880 2.622 1.3217 -0.4967 1.6911 232SOL OW 694 1.983 0.107 1.214 -0.2207 -0.5638 -0.0175 232SOL HW1 695 1.937 0.074 1.296 -1.0003 1.2029 0.2987 232SOL HW2 696 1.921 0.097 1.135 -0.5174 0.2153 0.1050 233SOL OW 697 2.175 2.539 0.952 0.2787 0.0491 0.6805 233SOL HW1 698 2.138 2.599 1.022 -0.4757 1.3679 -0.7868 233SOL HW2 699 2.132 2.559 0.864 0.5209 -2.1789 -0.0191 234SOL OW 700 1.356 2.742 2.525 -0.4651 -0.5624 -0.3506 234SOL HW1 701 1.302 2.823 2.546 0.5707 0.0561 -0.0514 234SOL HW2 702 1.353 2.724 2.426 -1.2382 -0.5646 -0.3341 235SOL OW 703 2.139 2.092 0.449 0.1263 0.3429 0.4256 235SOL HW1 704 2.060 2.056 0.499 1.5950 -2.4306 0.9611 235SOL HW2 705 2.207 2.124 0.515 0.1731 1.1326 0.0064 236SOL OW 706 2.096 0.641 2.821 0.7276 -0.8017 -0.1847 236SOL HW1 707 2.122 0.644 2.724 -0.6207 -2.7100 -0.6591 236SOL HW2 708 2.042 0.559 2.838 1.9790 -1.1698 2.4719 237SOL OW 709 1.276 0.065 2.292 0.0197 -0.6798 0.4281 237SOL HW1 710 1.357 0.014 2.263 0.7429 0.9000 -0.4715 237SOL HW2 711 1.207 0.062 2.220 0.0011 -0.5317 0.4397 238SOL OW 712 1.431 1.153 0.377 -0.3026 0.1272 0.0205 238SOL HW1 713 1.391 1.103 0.454 0.9534 0.9138 1.2444 238SOL HW2 714 1.501 1.097 0.333 0.3700 0.3916 0.7299 239SOL OW 715 1.898 0.144 0.069 0.1721 -0.1180 -0.0475 239SOL HW1 716 1.875 0.059 0.021 0.7331 -0.1195 -0.3274 239SOL HW2 717 1.987 0.176 0.037 0.2744 0.2097 0.5613 240SOL OW 718 1.820 2.346 0.647 -0.1823 0.3743 -0.0996 240SOL HW1 719 1.756 2.284 0.691 1.4772 -1.6070 -0.3282 240SOL HW2 720 1.807 2.343 0.548 0.0014 0.2667 -0.1210 241SOL OW 721 2.635 0.327 1.103 0.2231 0.1673 0.3713 241SOL HW1 722 2.671 0.407 1.151 2.1398 -1.1526 1.2580 241SOL HW2 723 2.657 0.244 1.154 -1.4661 -0.9860 -0.6603 242SOL OW 724 2.543 2.415 0.790 -0.2961 1.0935 0.0754 242SOL HW1 725 2.485 2.389 0.868 0.0963 0.8369 0.2850 242SOL HW2 726 2.513 2.366 0.709 0.5057 -0.1374 0.4904 243SOL OW 727 2.435 0.283 1.400 -0.2793 0.1256 0.1492 243SOL HW1 728 2.420 0.307 1.496 0.3270 1.5511 -0.0801 243SOL HW2 729 2.347 0.283 1.352 -0.3918 1.2762 0.3235 244SOL OW 730 1.738 0.727 2.854 -0.1617 0.5331 -0.0699 244SOL HW1 731 1.672 0.732 2.929 0.9082 2.0283 0.8381 244SOL HW2 732 1.822 0.682 2.886 -0.8947 -2.0022 -1.4046 245SOL OW 733 1.775 0.328 1.476 -0.5940 0.1220 -0.2945 245SOL HW1 734 1.867 0.296 1.497 -0.2897 0.3866 -1.1817 245SOL HW2 735 1.724 0.341 1.561 0.4509 0.7681 0.2560 246SOL OW 736 1.658 2.951 2.899 -0.0977 0.0019 0.5826 246SOL HW1 737 1.734 2.999 2.855 -0.6306 1.6589 1.3993 246SOL HW2 738 1.575 2.962 2.844 -0.3209 0.4225 0.9922 247SOL OW 739 2.016 0.306 2.123 0.3677 0.5430 0.2366 247SOL HW1 740 1.964 0.291 2.207 0.8622 0.3981 0.5289 247SOL HW2 741 2.114 0.298 2.144 0.5350 1.3916 -0.1733 248SOL OW 742 2.201 2.936 0.288 0.1627 -0.2736 -0.3617 248SOL HW1 743 2.163 2.855 0.245 1.8027 -0.7214 -1.0402 248SOL HW2 744 2.257 2.910 0.366 -0.0668 0.2859 -0.0018 249SOL OW 745 1.273 0.394 0.162 0.2935 -0.1965 -0.1493 249SOL HW1 746 1.188 0.407 0.112 -0.9480 -0.5911 1.7293 249SOL HW2 747 1.305 0.300 0.151 0.3379 -0.1310 -0.6066 250SOL OW 748 2.658 0.576 2.068 -0.0548 -0.1242 0.2813 250SOL HW1 749 2.578 0.632 2.049 0.7748 0.4720 -1.6926 250SOL HW2 750 2.737 0.613 2.020 1.8505 0.2787 3.4144 251SOL OW 751 2.200 0.743 0.315 -0.1180 -0.0991 -0.0536 251SOL HW1 752 2.190 0.661 0.371 -0.4841 -0.9832 -1.3432 251SOL HW2 753 2.282 0.733 0.257 -0.6405 0.0573 -0.8322 252SOL OW 754 2.343 0.302 0.780 -0.1417 0.0635 0.2105 252SOL HW1 755 2.434 0.294 0.738 -1.3534 -2.0318 -2.2717 252SOL HW2 756 2.288 0.366 0.727 -0.6955 -0.1132 0.5664 253SOL OW 757 2.508 0.610 1.026 -0.2135 -0.4878 -0.3247 253SOL HW1 758 2.532 0.513 1.029 -0.3000 -0.5597 -1.3855 253SOL HW2 759 2.494 0.644 1.119 0.6424 -1.2769 0.1107 254SOL OW 760 1.749 2.973 2.477 0.1848 -0.0376 -0.1507 254SOL HW1 761 1.822 2.947 2.414 -0.1712 -0.9456 -0.1913 254SOL HW2 762 1.682 2.899 2.484 -1.3373 1.2067 -0.9710 255SOL OW 763 2.501 2.719 1.513 0.2737 0.4847 0.0147 255SOL HW1 764 2.532 2.807 1.477 0.5373 0.5267 0.3318 255SOL HW2 765 2.498 2.723 1.613 0.3247 0.1236 0.0337 256SOL OW 766 2.378 0.354 2.675 0.1807 0.1050 0.0560 256SOL HW1 767 2.413 0.396 2.758 0.0251 -0.4751 0.4212 256SOL HW2 768 2.387 0.418 2.599 1.0906 0.3407 0.3475 257SOL OW 769 2.420 2.453 1.831 0.0270 0.6008 0.2571 257SOL HW1 770 2.424 2.388 1.755 0.7803 0.1223 0.6946 257SOL HW2 771 2.430 2.546 1.795 -2.5584 0.6516 -0.5523 258SOL OW 772 2.124 0.313 0.051 0.1877 0.1253 0.1226 258SOL HW1 773 2.109 0.392 0.110 3.0579 0.5819 0.3881 258SOL HW2 774 2.119 0.341 2.971 1.3083 0.7158 0.2159 259SOL OW 775 2.194 0.536 2.072 0.0916 -0.6117 -0.9691 259SOL HW1 776 2.262 0.605 2.046 0.2999 -0.4843 -0.1319 259SOL HW2 777 2.103 0.576 2.067 0.2744 0.0760 0.4926 260SOL OW 778 1.552 0.669 1.146 0.0272 0.4188 0.1556 260SOL HW1 779 1.535 0.728 1.067 1.1870 1.5602 0.7169 260SOL HW2 780 1.558 0.726 1.229 2.2587 -0.3245 0.5676 261SOL OW 781 1.483 1.390 1.515 -0.4513 -0.0963 0.1477 261SOL HW1 782 1.454 1.485 1.513 -0.5051 -0.0953 0.9250 261SOL HW2 783 1.492 1.356 1.421 1.6065 1.2673 -0.2024 262SOL OW 784 1.989 2.671 2.470 0.0554 -0.7703 -0.3462 262SOL HW1 785 1.906 2.716 2.505 1.1913 0.2188 1.2685 262SOL HW2 786 1.985 2.573 2.491 0.1154 -0.4147 1.5194 263SOL OW 787 1.908 2.798 2.098 -0.0393 -0.7989 -0.3833 263SOL HW1 788 1.819 2.766 2.130 -1.0007 -1.5376 -3.4556 263SOL HW2 789 1.979 2.734 2.129 -0.4195 -0.0193 2.3910 264SOL OW 790 1.627 0.293 2.988 -0.3844 -0.0598 0.0828 264SOL HW1 791 1.598 0.240 2.907 -2.5457 0.2447 0.5881 264SOL HW2 792 1.624 0.234 0.053 -0.5212 0.2279 0.2893 265SOL OW 793 2.452 0.168 2.070 -0.6302 -0.1760 -0.5064 265SOL HW1 794 2.387 0.169 1.994 -2.4015 -0.2993 0.9175 265SOL HW2 795 2.421 0.233 2.140 0.3350 -0.8601 0.5829 266SOL OW 796 2.048 0.802 2.404 0.1150 -0.3379 -0.2619 266SOL HW1 797 1.961 0.754 2.406 0.1903 -0.5055 2.1453 266SOL HW2 798 2.038 0.887 2.351 -1.5549 -0.2709 0.0993 267SOL OW 799 1.565 0.505 0.808 -0.1824 0.1353 -0.2775 267SOL HW1 800 1.579 0.460 0.719 4.1468 -0.6145 0.5955 267SOL HW2 801 1.652 0.535 0.845 -1.6307 -0.5119 4.2637 268SOL OW 802 1.583 2.987 1.944 0.0176 0.0003 -0.4266 268SOL HW1 803 1.641 3.015 1.867 -0.3972 -0.1293 -0.7880 268SOL HW2 804 1.605 0.027 2.024 -0.2120 0.7814 -0.9015 269SOL OW 805 1.544 0.050 1.354 0.3746 0.1160 0.4920 269SOL HW1 806 1.501 0.068 1.443 -2.0460 0.8107 -0.7205 269SOL HW2 807 1.567 0.137 1.311 -0.0430 -0.1386 -0.2605 270SOL OW 808 2.198 0.777 1.898 0.7485 0.1399 0.2690 270SOL HW1 809 2.199 0.862 1.845 0.3761 0.1200 0.2235 270SOL HW2 810 2.107 0.735 1.891 0.5706 0.3329 1.2361 271SOL OW 811 1.740 0.853 0.676 -0.2802 0.5368 0.3220 271SOL HW1 812 1.729 0.776 0.740 -0.4017 1.5980 1.6159 271SOL HW2 813 1.680 0.839 0.597 0.0003 -0.8903 0.3290 272SOL OW 814 2.482 2.455 1.478 -0.0530 0.6078 -0.1770 272SOL HW1 815 2.494 2.440 1.380 1.2633 0.3060 0.0081 272SOL HW2 816 2.511 2.548 1.501 0.4126 0.4156 0.0340 273SOL OW 817 1.696 0.083 2.162 -0.2424 0.3181 -0.0874 273SOL HW1 818 1.673 0.166 2.212 -0.7095 -0.4687 1.0533 273SOL HW2 819 1.763 0.030 2.214 -2.1287 -1.4344 0.7165 274SOL OW 820 1.680 0.901 2.444 0.1673 -0.3265 -0.1175 274SOL HW1 821 1.603 0.919 2.383 0.2793 0.3189 -0.0708 274SOL HW2 822 1.717 0.810 2.425 1.9756 0.8880 -2.9801 275SOL OW 823 2.161 0.628 2.575 0.5102 -0.0834 0.1592 275SOL HW1 824 2.126 0.695 2.510 1.7706 1.0684 0.6388 275SOL HW2 825 2.219 0.562 2.527 0.4228 0.0065 -0.0719 276SOL OW 826 1.628 0.392 0.573 0.3076 -0.1377 0.1309 276SOL HW1 827 1.709 0.441 0.543 0.3686 1.4534 2.5499 276SOL HW2 828 1.558 0.394 0.502 0.2928 3.6462 0.0855 277SOL OW 829 1.811 1.117 2.261 -0.2488 -0.4227 -0.2096 277SOL HW1 830 1.775 1.081 2.348 -1.2265 0.5813 -0.1801 277SOL HW2 831 1.909 1.134 2.271 -0.5025 0.4896 0.9876 278SOL OW 832 2.062 0.241 1.591 -0.1937 0.5891 0.0358 278SOL HW1 833 2.031 0.210 1.681 0.5002 -1.4789 -0.3706 278SOL HW2 834 2.118 0.169 1.549 -0.4414 1.5268 -2.0199 279SOL OW 835 2.603 0.439 0.389 0.1405 0.1780 0.3374 279SOL HW1 836 2.587 0.364 0.325 2.3459 -0.6748 0.6810 279SOL HW2 837 2.612 0.525 0.339 -3.8964 0.6189 0.0415 280SOL OW 838 2.712 0.243 1.452 -0.0143 -0.0314 0.0752 280SOL HW1 839 2.621 0.214 1.423 0.1943 -1.1875 0.5138 280SOL HW2 840 2.751 0.173 1.513 0.4948 1.2162 1.2322 281SOL OW 841 2.372 0.071 1.649 0.5521 -0.3876 -0.5971 281SOL HW1 842 2.353 0.169 1.648 -1.1179 -0.6815 -0.6651 281SOL HW2 843 2.286 0.020 1.641 0.5551 -1.9749 5.1385 282SOL OW 844 2.016 2.898 1.852 -0.3548 -0.1118 0.6953 282SOL HW1 845 2.022 2.998 1.861 0.9445 -0.2861 2.5575 282SOL HW2 846 2.004 2.858 1.943 -0.5713 -1.6756 0.0025 283SOL OW 847 1.866 0.561 0.525 -0.2225 -0.1545 -0.1620 283SOL HW1 848 1.847 0.627 0.451 -0.9252 -0.5710 -0.3615 283SOL HW2 849 1.959 0.525 0.514 -0.1100 0.2279 -0.4997 284SOL OW 850 2.514 2.956 1.353 -0.2848 0.0288 0.5900 284SOL HW1 851 2.562 2.947 1.265 -0.5428 -0.7084 0.5208 284SOL HW2 852 2.474 0.032 1.359 0.0977 0.2328 0.1236 285SOL OW 853 1.743 1.278 0.814 -0.5613 -0.3022 -0.4555 285SOL HW1 854 1.840 1.256 0.819 -0.1659 1.4513 0.3614 285SOL HW2 855 1.731 1.363 0.762 -1.1386 2.0021 3.0757 286SOL OW 856 1.679 0.246 1.221 0.3226 -0.2889 0.1690 286SOL HW1 857 1.717 0.311 1.288 1.7895 -0.5348 -0.3763 286SOL HW2 858 1.605 0.289 1.170 1.4946 1.1045 -0.4180 287SOL OW 859 2.308 0.148 0.170 0.0114 0.0067 0.0144 287SOL HW1 860 2.272 0.068 0.218 -0.1492 -0.3023 -0.6232 287SOL HW2 861 2.233 0.209 0.147 0.2759 1.1302 1.8897 288SOL OW 862 1.945 2.143 2.328 0.4469 0.1372 0.3579 288SOL HW1 863 1.935 2.145 2.229 0.5912 1.1248 0.3560 288SOL HW2 864 1.872 2.088 2.368 -0.5977 1.0964 -0.1805 289SOL OW 865 1.565 2.231 2.281 0.1431 0.4047 -0.2048 289SOL HW1 866 1.605 2.319 2.254 1.5209 -0.2238 -0.2895 289SOL HW2 867 1.520 2.189 2.202 -1.3716 1.4311 0.0533 290SOL OW 868 1.651 0.372 2.233 0.0298 0.4714 0.4461 290SOL HW1 869 1.656 0.446 2.165 -0.6621 -0.4318 -0.6268 290SOL HW2 870 1.743 0.335 2.248 0.1255 0.2838 -0.4826 291SOL OW 871 2.607 2.945 1.938 0.2172 -0.2065 -0.4034 291SOL HW1 872 2.677 2.914 2.002 -1.0767 -1.5883 0.4403 291SOL HW2 873 2.553 0.002 1.981 0.5888 0.2629 -0.7211 292SOL OW 874 1.753 0.999 2.032 0.4284 -0.7547 -0.4726 292SOL HW1 875 1.758 1.058 2.112 -2.0054 0.4919 -1.1510 292SOL HW2 876 1.683 0.929 2.047 -1.2886 0.5259 -2.0513 293SOL OW 877 1.949 0.781 0.983 0.5702 -0.3359 -0.2598 293SOL HW1 878 2.029 0.836 1.004 -0.9681 1.8220 0.3952 293SOL HW2 879 1.916 0.736 1.066 -0.2358 0.7428 0.0306 294SOL OW 880 2.513 0.264 0.555 -0.5094 -0.1172 -0.1683 294SOL HW1 881 2.549 0.315 0.477 -0.4989 -2.7506 -2.0034 294SOL HW2 882 2.589 0.220 0.603 -0.6683 0.1961 0.3798 295SOL OW 883 2.470 0.624 1.305 0.0982 0.0224 -0.5106 295SOL HW1 884 2.556 0.573 1.302 -0.7552 -1.5490 0.4616 295SOL HW2 885 2.446 0.643 1.400 -0.0188 1.5690 -0.8266 296SOL OW 886 2.078 2.972 2.851 0.0280 -0.3250 -0.0614 296SOL HW1 887 2.152 2.913 2.882 -0.5015 -0.3042 1.3104 296SOL HW2 888 2.054 2.950 2.757 1.4383 -0.6576 -0.3604 297SOL OW 889 1.952 1.135 2.812 0.2494 -0.6514 0.3186 297SOL HW1 890 1.900 1.063 2.765 -1.1643 0.0591 0.7568 297SOL HW2 891 1.891 1.187 2.872 1.6398 -0.3259 1.5097 298SOL OW 892 1.725 2.724 0.852 -0.6579 0.4140 0.1277 298SOL HW1 893 1.770 2.757 0.934 1.6600 -0.1388 -0.8398 298SOL HW2 894 1.683 2.636 0.870 0.6896 -0.1774 0.5063 299SOL OW 895 2.213 2.525 1.442 -0.3237 -0.0655 0.2962 299SOL HW1 896 2.215 2.622 1.417 -0.3947 0.4377 2.1039 299SOL HW2 897 2.303 2.484 1.426 -0.4228 0.1739 -0.9118 300SOL OW 898 2.268 2.300 0.229 0.0024 0.6178 0.3919 300SOL HW1 899 2.367 2.302 0.220 0.0582 -0.9804 0.2484 300SOL HW2 900 2.239 2.208 0.256 -1.5222 0.7233 -0.7269 301SOL OW 901 2.447 2.974 3.009 0.3652 0.6467 0.3530 301SOL HW1 902 2.398 0.022 0.054 0.0376 -0.6686 1.5270 301SOL HW2 903 2.514 2.923 0.048 1.9701 1.3057 -0.9317 302SOL OW 904 1.789 1.251 0.042 -0.3259 -0.5966 0.1869 302SOL HW1 905 1.746 1.161 0.048 -1.0985 -0.2790 -0.3603 302SOL HW2 906 1.829 1.275 0.130 -0.1401 -1.4580 0.3472 303SOL OW 907 2.621 1.023 0.906 0.1663 0.2226 0.1312 303SOL HW1 908 2.631 0.930 0.870 1.3158 0.2984 0.2015 303SOL HW2 909 2.628 1.089 0.832 -0.7888 0.2618 0.0622 304SOL OW 910 2.027 2.395 0.002 -0.7289 -0.5950 -0.3069 304SOL HW1 911 1.993 2.483 0.034 -0.8830 0.0908 -2.2029 304SOL HW2 912 2.101 2.364 0.061 -0.6208 0.8386 0.3520 305SOL OW 913 2.567 2.780 0.190 0.3246 0.6434 -0.0683 305SOL HW1 914 2.505 2.792 0.267 -1.2330 1.2515 -1.3592 305SOL HW2 915 2.592 2.684 0.182 -4.3418 -0.6874 -2.2556 306SOL OW 916 1.924 2.596 1.513 0.2842 -0.1173 -0.1345 306SOL HW1 917 1.881 2.577 1.601 -1.4909 -1.0063 -1.1329 306SOL HW2 918 2.012 2.549 1.507 0.9810 0.8559 1.5453 307SOL OW 919 2.341 0.361 2.219 -0.2898 0.3245 0.1280 307SOL HW1 920 2.360 0.396 2.311 -0.9660 -0.1334 0.4498 307SOL HW2 921 2.293 0.431 2.166 -1.9239 -0.1888 0.8723 308SOL OW 922 1.271 2.517 2.690 0.1724 0.4291 -0.9333 308SOL HW1 923 1.324 2.432 2.693 -1.6227 -0.7586 -1.4660 308SOL HW2 924 1.291 2.565 2.604 0.6918 0.2102 -0.9407 309SOL OW 925 2.693 0.886 1.364 -0.2352 0.6274 0.0086 309SOL HW1 926 2.721 0.958 1.300 0.3133 -1.9046 -2.8317 309SOL HW2 927 2.594 0.870 1.355 -0.0331 -0.2301 -0.8110 310SOL OW 928 2.211 1.271 0.970 0.2352 0.0687 0.2449 310SOL HW1 929 2.189 1.257 1.067 0.3489 0.7250 0.3666 310SOL HW2 930 2.310 1.261 0.957 0.4037 1.3972 0.4487 311SOL OW 931 2.244 1.399 2.166 0.0507 0.0552 -0.2220 311SOL HW1 932 2.244 1.443 2.076 -2.4050 -2.4429 -1.5844 311SOL HW2 933 2.172 1.439 2.223 0.9027 0.8999 0.2986 312SOL OW 934 1.519 2.354 1.631 -0.3251 0.3613 0.2894 312SOL HW1 935 1.491 2.267 1.671 1.2856 0.1653 1.0617 312SOL HW2 936 1.473 2.367 1.543 1.7053 -2.7741 -1.4364 313SOL OW 937 2.307 2.898 1.893 -0.6514 0.3616 -0.1397 313SOL HW1 938 2.217 2.882 1.852 -0.2254 0.3471 -1.0735 313SOL HW2 939 2.358 2.964 1.838 -1.1841 2.6609 1.9542 314SOL OW 940 2.411 1.977 0.681 -0.0299 0.2625 0.0125 314SOL HW1 941 2.378 1.906 0.618 0.0994 1.1400 -1.0757 314SOL HW2 942 2.345 1.991 0.754 1.8512 -4.1512 2.9878 315SOL OW 943 1.611 1.224 1.285 -0.2016 -0.0243 -0.2728 315SOL HW1 944 1.677 1.186 1.220 0.4249 0.6317 -0.0202 315SOL HW2 945 1.618 1.175 1.372 -0.2839 -0.1746 -0.3496 316SOL OW 946 1.940 1.307 1.667 0.2709 0.0601 0.2568 316SOL HW1 947 1.983 1.327 1.579 0.0833 1.3669 0.4442 316SOL HW2 948 1.908 1.212 1.668 0.1959 0.0568 -1.1134 317SOL OW 949 2.158 2.957 1.541 0.0908 -0.3862 -0.5097 317SOL HW1 950 2.192 2.921 1.454 0.1338 -2.3431 0.2751 317SOL HW2 951 2.076 2.907 1.567 0.5681 -0.4152 0.9976 318SOL OW 952 2.156 1.645 2.596 -0.2433 -0.1184 0.0552 318SOL HW1 953 2.071 1.633 2.648 0.0118 0.5643 0.6517 318SOL HW2 954 2.193 1.556 2.571 -0.7219 -0.4435 0.4794 319SOL OW 955 2.531 1.645 2.403 0.1818 -0.3975 0.5973 319SOL HW1 956 2.627 1.641 2.374 0.0991 0.0775 0.2386 319SOL HW2 957 2.490 1.554 2.393 0.3183 -0.3781 -0.2358 320SOL OW 958 2.484 0.550 1.791 -0.2194 0.3526 -0.3875 320SOL HW1 959 2.569 0.557 1.738 0.5793 -0.7787 0.6950 320SOL HW2 960 2.486 0.616 1.866 -0.4878 0.6031 -0.5973 321SOL OW 961 2.438 1.211 1.919 -0.3850 0.3047 0.0505 321SOL HW1 962 2.474 1.271 1.990 0.3844 0.8855 -0.8078 321SOL HW2 963 2.390 1.265 1.850 -1.5368 -0.3030 0.3574 322SOL OW 964 2.023 0.142 1.856 -0.4554 -0.4156 -0.4618 322SOL HW1 965 1.979 0.181 1.936 0.0578 -1.0058 0.1232 322SOL HW2 966 2.118 0.175 1.851 -0.1449 -1.2340 -0.1923 323SOL OW 967 2.052 1.205 0.759 -0.5312 0.1518 0.3887 323SOL HW1 968 2.049 1.105 0.767 0.0530 -0.0803 -1.6344 323SOL HW2 969 2.119 1.242 0.823 -0.7419 -0.7526 1.1487 324SOL OW 970 2.554 1.530 0.724 0.4801 0.5111 0.1256 324SOL HW1 971 2.462 1.492 0.729 0.7570 -0.0427 1.2368 324SOL HW2 972 2.622 1.456 0.728 0.9920 0.9874 0.4773 325SOL OW 973 1.769 2.608 2.271 -0.3301 0.3355 0.1666 325SOL HW1 974 1.693 2.567 2.222 0.4342 -1.2037 0.2343 325SOL HW2 975 1.734 2.662 2.348 -1.2982 -1.7617 1.2523 326SOL OW 976 2.854 0.672 1.475 -0.2242 0.3449 -0.2610 326SOL HW1 977 2.816 0.756 1.437 0.4419 0.6103 -0.3536 326SOL HW2 978 2.953 0.682 1.486 -0.5378 0.8375 2.9377 327SOL OW 979 1.766 2.350 1.041 0.5438 0.7261 0.2282 327SOL HW1 980 1.829 2.414 1.085 0.6278 1.5569 -1.0354 327SOL HW2 981 1.672 2.385 1.048 0.5159 0.6880 0.0428 328SOL OW 982 1.390 0.020 2.792 -0.5346 -0.4574 -0.3187 328SOL HW1 983 1.338 3.006 2.711 1.6658 -1.4337 -1.4689 328SOL HW2 984 1.436 0.106 2.772 -2.2105 0.8260 0.9746 329SOL OW 985 1.754 0.553 2.631 -0.0777 -0.0421 -0.4998 329SOL HW1 986 1.752 0.618 2.707 -1.5784 -2.2876 1.5285 329SOL HW2 987 1.664 0.550 2.588 0.1396 -0.3794 -0.9323 330SOL OW 988 1.988 2.136 1.040 -0.0691 -0.6995 0.0578 330SOL HW1 989 2.015 2.166 1.132 0.0969 -0.3819 -0.0904 330SOL HW2 990 1.927 2.204 1.000 0.3737 -0.5114 -0.3136 331SOL OW 991 1.943 1.651 1.896 0.4862 -0.0911 0.3802 331SOL HW1 992 1.863 1.597 1.872 -0.1295 1.1343 -0.4696 331SOL HW2 993 1.946 1.733 1.839 0.3509 1.7406 2.8199 332SOL OW 994 2.792 0.889 1.823 -0.7768 -0.0779 -0.6409 332SOL HW1 995 2.770 0.960 1.890 1.0434 0.1384 -0.2377 332SOL HW2 996 2.828 0.808 1.870 1.0225 0.2673 -1.3677 333SOL OW 997 2.733 3.002 0.175 0.4935 -0.3759 0.7716 333SOL HW1 998 2.799 2.976 0.104 -0.2979 -0.3213 0.0083 333SOL HW2 999 2.676 2.923 0.197 -0.0486 -0.0615 0.4893 334SOL OW 1000 2.881 0.405 1.845 0.3703 0.6213 0.0147 334SOL HW1 1001 2.957 0.341 1.837 0.7907 1.3343 -2.4525 334SOL HW2 1002 2.806 0.361 1.895 3.0072 0.6451 4.5657 335SOL OW 1003 2.173 1.040 0.123 0.1556 -0.1068 -0.0591 335SOL HW1 1004 2.112 1.015 0.197 -0.6293 1.2704 -0.2016 335SOL HW2 1005 2.166 0.973 0.049 -0.5502 -0.4276 0.2956 336SOL OW 1006 2.704 0.313 2.056 -0.0126 -0.5319 -0.4956 336SOL HW1 1007 2.619 0.261 2.046 0.1456 -1.1061 0.9044 336SOL HW2 1008 2.682 0.409 2.076 -0.3125 -0.3836 -1.4960 337SOL OW 1009 1.698 1.502 0.632 -0.1500 -0.4410 0.4053 337SOL HW1 1010 1.643 1.577 0.667 -0.7013 -0.2032 -0.9103 337SOL HW2 1011 1.650 1.458 0.556 0.3011 -1.9346 0.9488 338SOL OW 1012 2.570 0.974 2.023 -0.3627 -0.1356 -0.0394 338SOL HW1 1013 2.595 1.009 2.113 1.0238 0.4697 -0.6353 338SOL HW2 1014 2.535 1.049 1.967 2.0615 0.2822 -1.1264 339SOL OW 1015 2.312 1.829 1.920 0.1083 -0.4518 0.3623 339SOL HW1 1016 2.403 1.869 1.933 -0.1323 -0.1529 1.2079 339SOL HW2 1017 2.257 1.889 1.861 -0.0868 0.2259 1.2186 340SOL OW 1018 1.726 2.298 1.430 -0.0855 0.3734 -0.3554 340SOL HW1 1019 1.749 2.381 1.378 -1.8051 -0.5636 -2.7512 340SOL HW2 1020 1.661 2.322 1.502 0.4712 1.3175 -0.1436 341SOL OW 1021 2.422 1.996 1.064 -0.4598 0.4006 0.2269 341SOL HW1 1022 2.465 1.906 1.053 -1.3910 0.1035 -1.4897 341SOL HW2 1023 2.482 2.056 1.116 0.6169 -0.9178 0.5703 342SOL OW 1024 2.344 2.627 2.269 0.1539 0.1343 -0.9240 342SOL HW1 1025 2.389 2.633 2.357 -0.6092 0.8548 -0.5714 342SOL HW2 1026 2.334 2.718 2.229 0.5986 -0.1896 -1.8206 343SOL OW 1027 1.472 3.003 1.662 -0.1197 0.1020 0.6946 343SOL HW1 1028 1.502 2.921 1.613 0.1529 0.6194 -0.0311 343SOL HW2 1029 1.485 2.990 1.760 1.8528 0.0260 0.4702 344SOL OW 1030 1.937 1.832 1.452 0.0281 -0.1487 -0.5556 344SOL HW1 1031 1.950 1.735 1.435 0.3021 -0.4158 0.9891 344SOL HW2 1032 1.950 1.883 1.367 -0.6016 -1.4845 -1.4920 345SOL OW 1033 1.584 1.956 0.961 -0.1566 1.1328 0.6031 345SOL HW1 1034 1.625 1.928 0.874 0.1607 1.6227 0.5904 345SOL HW2 1035 1.614 1.894 1.033 -0.9821 0.2918 0.2549 346SOL OW 1036 2.622 2.668 0.776 -0.0415 -0.1777 -0.7374 346SOL HW1 1037 2.582 2.576 0.781 1.0750 -0.6384 0.2865 346SOL HW2 1038 2.706 2.671 0.830 -0.1831 1.5264 -0.5443 347SOL OW 1039 1.405 2.155 1.076 -0.0105 -0.1653 0.1992 347SOL HW1 1040 1.433 2.099 0.998 -0.1834 0.8990 -0.6487 347SOL HW2 1041 1.400 2.098 1.158 2.1592 -0.9192 -0.1238 348SOL OW 1042 1.548 0.859 2.135 0.8114 0.7722 0.0271 348SOL HW1 1043 1.527 0.930 2.201 1.3439 0.7531 0.2222 348SOL HW2 1044 1.465 0.833 2.085 -0.1743 -0.9385 2.3791 349SOL OW 1045 2.036 2.479 0.670 0.2922 0.4663 0.2734 349SOL HW1 1046 2.060 2.481 0.573 -1.3112 3.3065 -0.1592 349SOL HW2 1047 1.950 2.429 0.682 2.9838 -4.6445 1.1024 350SOL OW 1048 2.708 0.493 1.325 -0.2807 -0.5772 -0.0882 350SOL HW1 1049 2.703 0.422 1.395 1.6896 -0.8671 -0.1768 350SOL HW2 1050 2.765 0.568 1.357 -1.1592 0.3249 -0.5613 351SOL OW 1051 2.347 1.924 1.318 0.2695 0.6399 0.1268 351SOL HW1 1052 2.295 1.981 1.381 -0.6372 0.5734 -0.5497 351SOL HW2 1053 2.360 1.973 1.232 -0.8327 -0.3096 -0.5930 352SOL OW 1054 1.712 0.288 0.273 0.1564 -0.3527 0.3958 352SOL HW1 1055 1.662 0.222 0.328 1.6043 -0.9751 1.0313 352SOL HW2 1056 1.787 0.243 0.225 0.7557 0.6891 0.3014 353SOL OW 1057 1.678 2.092 1.200 0.0962 0.0913 -0.1811 353SOL HW1 1058 1.728 2.177 1.186 0.0028 0.3198 0.8205 353SOL HW2 1059 1.627 2.069 1.117 -1.2751 1.9580 0.0771 354SOL OW 1060 1.780 0.190 0.775 -0.3058 -0.7624 0.1103 354SOL HW1 1061 1.840 0.120 0.734 0.2930 -0.0644 -0.2295 354SOL HW2 1062 1.717 0.224 0.705 -0.4629 -0.8141 0.2257 355SOL OW 1063 2.443 1.855 0.034 -0.1261 0.2296 -0.5368 355SOL HW1 1064 2.400 1.813 2.969 3.2709 -1.4498 -1.6727 355SOL HW2 1065 2.483 1.943 0.008 -1.3971 1.0147 0.0901 356SOL OW 1066 1.926 1.915 2.645 0.0557 -1.0440 0.0840 356SOL HW1 1067 1.954 1.820 2.627 -0.6575 -1.4588 1.0869 356SOL HW2 1068 1.884 1.921 2.735 1.3693 0.5113 0.6396 357SOL OW 1069 2.523 2.167 2.925 -0.1168 -0.7465 0.3967 357SOL HW1 1070 2.447 2.220 2.887 1.5376 1.8983 0.5489 357SOL HW2 1071 2.559 2.106 2.855 -0.8008 -0.2112 -0.4431 358SOL OW 1072 2.353 1.582 0.142 0.1572 -0.6909 -0.2531 358SOL HW1 1073 2.386 1.491 0.119 -0.3352 -0.5174 -1.8098 358SOL HW2 1074 2.395 1.649 0.081 -1.4050 -0.2109 -0.8525 359SOL OW 1075 2.391 2.937 2.753 -0.3365 0.1275 0.1700 359SOL HW1 1076 2.328 3.000 2.706 -0.4762 0.1040 0.3257 359SOL HW2 1077 2.407 2.969 2.846 0.6698 0.6822 -0.1838 360SOL OW 1078 1.511 0.382 1.056 0.0600 1.0861 0.6546 360SOL HW1 1079 1.526 0.391 0.958 0.1840 -0.0957 0.5487 360SOL HW2 1080 1.483 0.470 1.094 -2.1521 1.0731 -0.7976 361SOL OW 1081 2.766 1.072 1.146 -0.0830 0.0492 -0.0250 361SOL HW1 1082 2.708 1.053 1.067 -0.6693 0.5982 0.2668 361SOL HW2 1083 2.813 1.159 1.132 -0.9168 0.6188 0.6370 362SOL OW 1084 2.198 1.570 1.954 -0.2708 0.2825 -0.4932 362SOL HW1 1085 2.267 1.641 1.942 0.2086 -0.0999 -0.0817 362SOL HW2 1086 2.108 1.606 1.931 -0.4086 1.7867 2.0117 363SOL OW 1087 2.295 1.878 2.368 -0.0082 -0.3444 0.2789 363SOL HW1 1088 2.353 1.801 2.394 0.4149 -0.6621 -1.4811 363SOL HW2 1089 2.259 1.863 2.276 -1.0469 0.9264 0.4459 364SOL OW 1090 2.008 1.755 2.350 0.0620 -0.6582 -0.3760 364SOL HW1 1091 2.024 1.814 2.271 1.0757 -1.0973 -0.5230 364SOL HW2 1092 2.073 1.777 2.422 -1.1795 0.0722 0.5561 365SOL OW 1093 1.934 2.027 2.059 -0.1480 0.0003 0.1010 365SOL HW1 1094 1.969 2.064 1.973 -0.9587 0.0575 -0.2145 365SOL HW2 1095 1.836 2.006 2.049 -0.3112 0.2426 1.0836 366SOL OW 1096 1.852 0.501 2.968 0.3746 1.1375 0.4226 366SOL HW1 1097 1.784 0.429 2.950 -1.4571 2.9056 -0.0581 366SOL HW2 1098 1.872 0.503 0.050 -1.8216 1.8243 0.9269 367SOL OW 1099 2.502 2.992 1.036 0.0181 0.2101 -0.1551 367SOL HW1 1100 2.547 2.952 0.956 1.4388 -0.0616 0.7340 367SOL HW2 1101 2.448 0.056 1.007 -0.1404 -0.3500 -1.4748 368SOL OW 1102 2.647 0.583 0.608 -0.1285 0.4095 -0.4646 368SOL HW1 1103 2.665 0.509 0.673 1.3040 0.9544 -0.2137 368SOL HW2 1104 2.621 0.544 0.520 0.9098 -0.4135 -0.4231 369SOL OW 1105 1.796 2.849 1.076 0.1553 0.6273 0.4510 369SOL HW1 1106 1.777 2.944 1.050 -0.3081 0.3586 -0.2425 369SOL HW2 1107 1.718 2.812 1.125 -0.4146 0.0849 -0.8034 370SOL OW 1108 2.086 2.482 0.387 -0.0319 -0.5802 0.4839 370SOL HW1 1109 2.112 2.567 0.343 -0.5611 -0.5407 0.2404 370SOL HW2 1110 2.152 2.410 0.363 -0.5050 -0.6447 -0.6578 371SOL OW 1111 1.443 0.751 0.737 -0.9240 -0.0719 0.4473 371SOL HW1 1112 1.466 0.657 0.761 -0.4683 -0.2946 -0.8084 371SOL HW2 1113 1.461 0.811 0.815 0.6775 -0.7332 0.6130 372SOL OW 1114 1.834 2.533 1.269 -0.5729 -0.5791 -0.2941 372SOL HW1 1115 1.899 2.568 1.203 -0.6649 -0.5134 -0.3504 372SOL HW2 1116 1.856 2.568 1.360 -0.9564 0.0185 -0.4298 373SOL OW 1117 2.049 1.033 1.244 0.0890 0.0550 0.0937 373SOL HW1 1118 2.125 1.030 1.178 0.1471 0.7144 0.1227 373SOL HW2 1119 2.044 0.946 1.293 1.7624 0.4759 1.1150 374SOL OW 1120 1.820 0.098 2.698 0.2503 0.1733 0.3258 374SOL HW1 1121 1.794 0.052 2.613 -1.5036 0.3073 0.7558 374SOL HW2 1122 1.876 0.178 2.677 0.4253 -0.1906 -0.6535 375SOL OW 1123 2.343 0.548 2.902 -0.2337 0.0158 -0.0187 375SOL HW1 1124 2.269 0.591 2.851 0.8041 0.3286 -1.3350 375SOL HW2 1125 2.362 0.600 2.985 -1.6870 -0.2624 0.5182 376SOL OW 1126 1.880 1.348 1.083 0.5890 -0.1688 0.4580 376SOL HW1 1127 1.955 1.352 1.149 1.8678 -0.3213 -0.9297 376SOL HW2 1128 1.845 1.254 1.079 -0.9485 0.2639 2.4197 377SOL OW 1129 2.498 2.071 0.445 -0.2758 -0.3471 -0.2047 377SOL HW1 1130 2.501 1.982 0.398 -0.4409 -0.2910 -0.3218 377SOL HW2 1131 2.453 2.060 0.533 -3.0165 0.1477 -1.4185 378SOL OW 1132 1.530 2.726 1.632 -0.6283 0.7773 -0.1638 378SOL HW1 1133 1.599 2.671 1.679 -1.9034 -0.0228 0.8428 378SOL HW2 1134 1.452 2.669 1.608 -1.9850 2.0889 0.8934 379SOL OW 1135 2.576 0.220 0.247 0.2620 0.5297 -0.2967 379SOL HW1 1136 2.485 0.207 0.208 -0.6966 1.7371 1.4288 379SOL HW2 1137 2.637 0.150 0.210 -1.4468 -0.5836 -1.1764 380SOL OW 1138 2.376 2.264 1.630 -0.3993 0.5071 0.0507 380SOL HW1 1139 2.299 2.220 1.583 -0.0934 0.2636 -0.2238 380SOL HW2 1140 2.422 2.327 1.568 1.7319 -1.8672 -0.9287 381SOL OW 1141 2.354 2.345 1.001 -0.1854 -0.3261 0.3854 381SOL HW1 1142 2.275 2.403 0.982 0.1105 -0.0333 0.0431 381SOL HW2 1143 2.332 2.250 0.978 -0.4022 -0.2302 0.1907 382SOL OW 1144 1.904 0.342 2.602 -0.0574 0.3970 0.4203 382SOL HW1 1145 1.990 0.324 2.650 0.3728 -1.5651 -0.9393 382SOL HW2 1146 1.856 0.417 2.646 1.5873 0.4825 2.1997 383SOL OW 1147 1.952 0.650 1.816 -0.9977 0.2605 -0.2943 383SOL HW1 1148 1.922 0.662 1.911 0.0986 0.1810 0.0807 383SOL HW2 1149 1.882 0.686 1.754 -2.5854 -1.3171 0.4625 384SOL OW 1150 2.863 0.664 1.931 -0.4211 -0.2496 -0.5627 384SOL HW1 1151 2.874 0.589 1.866 1.2553 -0.5757 0.0525 384SOL HW2 1152 2.950 0.682 1.976 -0.9287 1.6975 -0.2699 385SOL OW 1153 2.088 0.804 1.412 -0.1533 0.2752 -0.7246 385SOL HW1 1154 2.178 0.766 1.390 -0.4211 -1.2555 0.6867 385SOL HW2 1155 2.029 0.732 1.447 -0.6489 1.9633 2.2472 386SOL OW 1156 2.343 2.879 2.163 -0.1176 0.1850 -0.0883 386SOL HW1 1157 2.327 2.900 2.067 -0.7914 -0.5249 -0.1506 386SOL HW2 1158 2.435 2.908 2.190 1.0791 -1.8407 -1.6386 387SOL OW 1159 1.896 1.655 2.720 -0.2176 0.3117 -0.3856 387SOL HW1 1160 1.901 1.602 2.805 2.0186 -2.6328 -2.1916 387SOL HW2 1161 1.815 1.628 2.669 -1.1465 1.5242 0.3959 388SOL OW 1162 2.145 1.155 2.625 -0.4864 -0.0625 -0.6559 388SOL HW1 1163 2.074 1.169 2.693 -0.7478 1.1316 -1.1447 388SOL HW2 1164 2.175 1.060 2.627 -0.7015 -0.1159 0.8953 389SOL OW 1165 2.194 3.001 2.379 0.1204 0.2059 -0.1308 389SOL HW1 1166 2.254 0.054 2.422 -0.7059 0.9214 -0.0711 389SOL HW2 1167 2.242 2.957 2.303 1.0629 0.0341 0.5423 390SOL OW 1168 1.711 2.749 0.588 0.0920 -0.2917 0.5766 390SOL HW1 1169 1.688 2.750 0.685 -0.0295 -0.5782 0.5501 390SOL HW2 1170 1.809 2.763 0.577 0.1625 -0.6351 0.7556 391SOL OW 1171 2.724 0.189 2.311 0.4755 -0.4741 0.2625 391SOL HW1 1172 2.720 0.234 2.222 2.1092 0.2763 0.5295 391SOL HW2 1173 2.707 0.091 2.299 -0.9934 -0.1485 -0.6129 392SOL OW 1174 2.459 2.325 0.552 -0.2479 -0.4431 0.4184 392SOL HW1 1175 2.370 2.305 0.594 -0.6859 -1.9099 -1.1093 392SOL HW2 1176 2.496 2.242 0.511 1.1975 0.4506 -0.1517 393SOL OW 1177 2.028 0.960 1.640 0.7681 0.2942 -0.7155 393SOL HW1 1178 2.108 0.987 1.692 0.0928 -0.2909 0.6697 393SOL HW2 1179 2.057 0.907 1.560 1.7553 0.0517 -0.2136 394SOL OW 1180 2.013 0.939 2.135 -0.0518 -0.6971 0.0852 394SOL HW1 1181 2.095 0.995 2.120 -0.0809 -0.2689 1.4033 394SOL HW2 1182 1.935 0.984 2.091 0.4317 -1.2467 -1.4167 395SOL OW 1183 1.833 0.596 0.819 -0.2502 0.1411 0.0278 395SOL HW1 1184 1.887 0.670 0.858 -1.9431 1.2568 0.3810 395SOL HW2 1185 1.857 0.584 0.723 2.8525 -1.5809 0.9097 396SOL OW 1186 2.357 0.340 1.670 0.2403 -0.5314 0.1458 396SOL HW1 1187 2.416 0.409 1.712 0.1161 -1.0502 1.2200 396SOL HW2 1188 2.267 0.379 1.652 0.6084 -0.0114 -0.5896 397SOL OW 1189 1.843 1.336 0.296 -0.0297 0.0874 -0.1520 397SOL HW1 1190 1.920 1.398 0.283 0.7154 -0.7931 -0.0720 397SOL HW2 1191 1.857 1.283 0.380 0.1615 -1.3071 -1.0263 398SOL OW 1192 2.547 2.554 2.052 0.7359 0.0387 -0.0332 398SOL HW1 1193 2.454 2.590 2.068 -0.2396 -3.0949 2.5290 398SOL HW2 1194 2.542 2.475 1.992 1.6695 -0.4005 0.4512 399SOL OW 1195 2.661 0.072 1.653 0.2353 0.3608 -0.5204 399SOL HW1 1196 2.563 0.074 1.633 -0.4451 -1.3940 2.1478 399SOL HW2 1197 2.676 0.034 1.744 3.4613 0.0715 -1.0498 400SOL OW 1198 2.625 0.701 0.298 0.6202 0.5316 -0.1036 400SOL HW1 1199 2.589 0.778 0.350 1.9171 2.3490 -1.7491 400SOL HW2 1200 2.723 0.714 0.280 1.1321 -2.0112 0.3764 401HEX C1 1201 3.709 1.024 1.660 0.2937 -0.0598 -0.4675 401HEX C2 1202 3.738 1.112 1.782 0.3099 -0.9126 0.1534 401HEX C3 1203 3.863 1.196 1.757 -0.5824 0.5426 0.4421 401HEX C4 1204 3.899 1.304 1.860 0.0334 0.2534 0.5310 401HEX C5 1205 3.787 1.407 1.867 -0.7295 -0.5186 0.0101 401HEX C6 1206 3.783 1.492 1.740 0.3087 0.0404 0.3336 402HEX C1 1207 0.643 1.736 0.608 0.2271 0.1428 0.2752 402HEX C2 1208 0.536 1.819 0.680 -0.1991 -0.6709 0.5863 402HEX C3 1209 0.587 1.954 0.730 -0.2147 -0.6134 0.4478 402HEX C4 1210 0.476 2.016 0.816 -0.3995 0.3831 -0.4874 402HEX C5 1211 0.539 2.141 0.877 0.3704 -0.2042 -0.0600 402HEX C6 1212 0.436 2.206 0.970 0.0935 -0.6303 -0.0705 403HEX C1 1213 0.128 1.650 1.595 0.2114 -0.4426 0.0283 403HEX C2 1214 0.211 1.773 1.558 -0.2430 -0.1514 -0.0231 403HEX C3 1215 0.361 1.755 1.582 -0.3313 -0.1961 0.5004 403HEX C4 1216 0.410 1.892 1.629 0.2566 -0.0703 -0.4596 403HEX C5 1217 0.450 1.983 1.512 0.0230 0.5007 -0.0973 403HEX C6 1218 0.467 2.130 1.552 -0.0857 0.4451 0.1562 404HEX C1 1219 3.570 1.351 0.375 0.3011 0.1739 0.2130 404HEX C2 1220 3.582 1.209 0.429 0.0665 0.0917 0.0479 404HEX C3 1221 3.495 1.106 0.355 -0.1925 0.3748 -0.0412 404HEX C4 1222 3.548 1.070 0.216 -0.0408 -0.4828 0.2349 404HEX C5 1223 3.430 1.019 0.132 -0.1727 -0.1719 0.2283 404HEX C6 1224 3.353 0.896 0.180 -0.2904 -0.2150 -0.0746 405HEX C1 1225 4.446 0.859 0.026 -0.3624 0.0723 -0.0822 405HEX C2 1226 4.373 0.727 3.012 0.1604 -0.3907 0.6741 405HEX C3 1227 4.418 0.652 2.887 0.3191 0.3494 0.2842 405HEX C4 1228 4.351 0.517 2.863 0.9312 0.0966 -0.0449 405HEX C5 1229 4.410 0.393 2.930 -0.3358 -0.3967 0.1994 405HEX C6 1230 4.557 0.388 2.886 -0.0740 -0.1229 1.0304 406HEX C1 1231 3.222 1.847 0.311 -0.0457 -0.3911 0.0738 406HEX C2 1232 3.336 1.922 0.240 -0.3267 -0.1136 -0.0890 406HEX C3 1233 3.386 1.841 0.120 -0.3614 0.2930 -0.3797 406HEX C4 1234 3.468 1.718 0.160 0.3293 0.7098 -0.5016 406HEX C5 1235 3.503 1.646 0.030 0.6116 -0.0670 -0.0077 406HEX C6 1236 3.575 1.511 0.027 0.3250 -0.2278 0.2672 407HEX C1 1237 5.671 0.520 1.681 0.0729 -0.2109 0.3054 407HEX C2 1238 5.621 0.421 1.574 0.8322 -0.2124 -0.0557 407HEX C3 1239 5.606 0.488 1.437 -0.1436 0.6795 0.4729 407HEX C4 1240 5.747 0.499 1.381 -0.4236 -0.2200 -0.4322 407HEX C5 1241 5.764 0.549 1.237 0.0132 -0.0472 -0.3217 407HEX C6 1242 5.705 0.445 1.142 -0.0523 0.2110 -0.5642 408HEX C1 1243 3.009 1.402 1.803 -0.1724 0.6823 -0.3393 408HEX C2 1244 2.894 1.330 1.873 0.4109 0.4721 0.4052 408HEX C3 1245 2.809 1.426 1.956 -0.3907 0.1797 -0.0726 408HEX C4 1246 2.713 1.513 1.874 -0.4208 0.4797 0.2783 408HEX C5 1247 2.614 1.592 1.960 -0.5905 0.1321 0.4056 408HEX C6 1248 2.688 1.706 2.030 0.0133 -0.0614 0.0848 409HEX C1 1249 4.048 1.399 2.974 -0.2789 -0.0283 -0.0066 409HEX C2 1250 4.011 1.261 0.012 -0.2471 -0.0291 0.0132 409HEX C3 1251 3.983 1.253 0.163 -0.4355 0.1460 -0.0133 409HEX C4 1252 3.938 1.108 0.182 -0.1360 -0.0246 -0.5927 409HEX C5 1253 4.044 0.998 0.198 0.1638 0.2576 -0.6145 409HEX C6 1254 4.121 1.013 0.330 -0.4020 -0.6519 -0.1744 410HEX C1 1255 0.474 0.824 0.254 -0.4994 -0.3890 0.1194 410HEX C2 1256 0.333 0.767 0.241 -0.7086 0.1143 0.1247 410HEX C3 1257 0.353 0.615 0.229 -0.0996 0.1401 0.7427 410HEX C4 1258 0.211 0.560 0.216 0.2509 -0.6348 0.1035 410HEX C5 1259 0.230 0.408 0.213 -0.1119 -0.6687 -0.4073 410HEX C6 1260 0.098 0.337 0.179 -0.5228 -0.1286 0.0490 411HEX C1 1261 1.382 2.083 0.636 0.5826 0.0523 -0.4540 411HEX C2 1262 1.312 1.960 0.576 -0.5614 0.4326 0.0630 411HEX C3 1263 1.218 1.888 0.672 -0.3848 0.1020 -0.0114 411HEX C4 1264 1.290 1.808 0.781 -0.4332 -0.2597 -0.2422 411HEX C5 1265 1.384 1.711 0.711 -0.1540 0.0812 -0.3437 411HEX C6 1266 1.469 1.648 0.821 -0.3235 -0.6220 -0.6072 412HEX C1 1267 4.934 0.226 2.420 -0.5499 0.5588 0.5299 412HEX C2 1268 4.961 0.101 2.336 0.2220 0.4415 0.9394 412HEX C3 1269 4.849 3.015 2.359 0.1449 0.3681 0.2815 412HEX C4 1270 4.870 2.889 2.275 -0.2195 0.3007 0.2883 412HEX C5 1271 4.814 2.916 2.136 0.0618 -0.0724 0.1017 412HEX C6 1272 4.815 2.791 2.046 0.0244 -0.2333 0.3235 413HEX C1 1273 2.907 2.117 1.449 -0.5611 -0.5037 -0.1326 413HEX C2 1274 2.901 2.269 1.434 0.5475 -0.3967 0.3786 413HEX C3 1275 2.935 2.354 1.557 0.2736 0.6857 -0.2810 413HEX C4 1276 2.825 2.333 1.661 0.4518 0.6742 -0.0963 413HEX C5 1277 2.827 2.435 1.775 0.3625 0.4379 0.1173 413HEX C6 1278 2.957 2.408 1.851 0.1403 0.2123 0.4222 414HEX C1 1279 3.133 1.438 0.313 -0.8744 -0.3083 -0.1623 414HEX C2 1280 3.073 1.489 0.444 0.1506 -0.2030 0.2715 414HEX C3 1281 3.083 1.387 0.558 -0.1120 -0.0655 0.4186 414HEX C4 1282 2.982 1.428 0.665 0.2028 -0.1308 0.7412 414HEX C5 1283 2.936 1.309 0.749 -0.3663 -0.3850 0.0817 414HEX C6 1284 2.874 1.349 0.883 0.4360 -0.0661 0.3679 415HEX C1 1285 3.679 2.074 1.615 -0.3156 0.1541 0.0315 415HEX C2 1286 3.685 1.937 1.682 -0.9013 0.0875 -0.0553 415HEX C3 1287 3.711 1.834 1.572 0.0547 0.4732 -0.1945 415HEX C4 1288 3.840 1.867 1.496 0.0781 1.0239 0.0773 415HEX C5 1289 3.867 1.756 1.394 -0.7650 0.1403 0.7913 415HEX C6 1290 3.930 1.637 1.467 -0.0037 0.0327 -0.0205 416HEX C1 1291 0.378 2.396 1.781 -0.1076 -0.2372 0.0470 416HEX C2 1292 0.400 2.542 1.741 -0.1163 -0.2386 0.0371 416HEX C3 1293 0.262 2.605 1.722 -0.1154 -0.2728 -0.0802 416HEX C4 1294 0.247 2.738 1.649 -0.3298 0.0955 0.6287 416HEX C5 1295 0.106 2.747 1.591 -0.0515 -0.0518 -0.0761 416HEX C6 1296 0.056 2.651 1.482 -0.3162 0.3232 -0.2892 417HEX C1 1297 0.368 1.182 1.373 0.5603 0.9420 0.1248 417HEX C2 1298 0.279 1.193 1.497 0.0765 0.8644 -0.2148 417HEX C3 1299 0.162 1.288 1.470 -0.6205 0.0931 0.0562 417HEX C4 1300 0.044 1.224 1.396 -0.1323 -0.1324 -0.5345 417HEX C5 1301 5.977 1.332 1.349 0.1633 0.0646 -0.6951 417HEX C6 1302 5.885 1.275 1.241 -0.6481 -0.1037 0.0737 418HEX C1 1303 4.172 0.982 2.221 0.2093 -0.5032 0.5693 418HEX C2 1304 4.093 0.862 2.168 0.2174 -0.0679 -0.4484 418HEX C3 1305 3.944 0.896 2.158 0.1370 -0.1871 0.3607 418HEX C4 1306 3.866 0.775 2.108 0.5440 -0.4234 0.2944 418HEX C5 1307 3.843 0.668 2.215 0.4293 -0.4328 0.2606 418HEX C6 1308 3.788 0.719 2.348 0.5722 0.3554 0.0205 419HEX C1 1309 4.220 2.381 0.759 0.3414 -0.3443 0.6416 419HEX C2 1310 4.209 2.530 0.794 0.8407 -0.1013 -0.1925 419HEX C3 1311 4.215 2.568 0.943 -0.6486 -0.0881 -0.1218 419HEX C4 1312 4.200 2.719 0.958 -0.0055 -0.0645 0.3165 419HEX C5 1313 4.200 2.754 1.106 -0.7290 0.2660 0.2448 419HEX C6 1314 4.338 2.733 1.170 -0.8158 -0.3218 0.2415 420HEX C1 1315 3.582 0.356 2.469 0.2784 0.0755 -0.6939 420HEX C2 1316 3.479 0.467 2.452 0.2031 0.1419 0.1373 420HEX C3 1317 3.437 0.527 2.586 -0.1629 0.0115 0.0824 420HEX C4 1318 3.544 0.620 2.644 -0.1474 -0.1631 0.3330 420HEX C5 1319 3.486 0.700 2.761 -0.6183 -0.0710 0.0361 420HEX C6 1320 3.455 0.623 2.890 0.6042 0.2079 0.5083 421HEX C1 1321 1.181 0.911 2.076 0.0831 -0.0765 0.1078 421HEX C2 1322 1.087 1.031 2.088 -0.4192 -0.3890 -0.6109 421HEX C3 1323 1.154 1.141 2.006 -0.4046 -0.0664 -0.1720 421HEX C4 1324 1.079 1.274 2.002 -0.0378 0.1466 -0.0007 421HEX C5 1325 0.928 1.270 1.978 -0.0074 -0.1400 -0.1502 421HEX C6 1326 0.866 1.410 1.980 -0.1700 -0.2167 0.6135 422HEX C1 1327 3.674 0.654 1.565 0.3657 -0.1438 -0.0618 422HEX C2 1328 3.796 0.607 1.645 0.5109 0.0646 -0.1607 422HEX C3 1329 3.821 0.457 1.628 -0.5357 -0.0981 -0.3736 422HEX C4 1330 3.732 0.379 1.724 0.0844 -0.2852 0.0550 422HEX C5 1331 3.759 0.228 1.732 1.2757 -0.1047 -0.3345 422HEX C6 1332 3.709 0.165 1.601 0.0548 -0.2977 0.2077 423HEX C1 1333 4.938 2.539 2.555 -0.0991 -0.6599 -0.1334 423HEX C2 1334 5.074 2.553 2.485 -0.2295 0.1006 -0.2414 423HEX C3 1335 5.062 2.516 2.337 -0.0950 -0.3608 -0.1371 423HEX C4 1336 5.194 2.540 2.262 0.0401 -0.3096 0.1149 423HEX C5 1337 5.175 2.499 2.116 -0.1497 -0.3198 0.1416 423HEX C6 1338 5.314 2.512 2.053 -0.2081 0.4911 0.1680 424HEX C1 1339 5.133 0.272 1.324 -0.0871 0.5362 -0.1118 424HEX C2 1340 5.146 0.123 1.356 0.7061 0.6945 0.3221 424HEX C3 1341 5.067 0.086 1.482 0.0956 -0.1429 -0.2985 424HEX C4 1342 5.114 2.963 1.529 0.6648 0.0388 -0.3308 424HEX C5 1343 5.039 2.921 1.655 0.1046 0.2480 -0.5912 424HEX C6 1344 5.098 2.788 1.704 -0.5013 0.3294 0.3960 425HEX C1 1345 2.945 2.678 0.503 0.4025 -0.0361 -0.1053 425HEX C2 1346 2.850 2.775 0.433 0.2152 -0.1804 -0.0518 425HEX C3 1347 2.900 2.919 0.429 0.4688 -0.2552 0.4098 425HEX C4 1348 3.032 2.924 0.352 0.2645 -0.0919 0.0687 425HEX C5 1349 3.094 0.048 0.342 0.1224 -0.0196 0.1805 425HEX C6 1350 3.207 0.047 0.238 -0.1139 -0.1773 -0.0753 426HEX C1 1351 4.844 2.165 2.827 -0.0720 0.7020 -0.5077 426HEX C2 1352 4.877 2.019 2.791 -0.4371 0.4069 0.3434 426HEX C3 1353 4.827 1.915 2.892 -0.3348 -0.1444 -0.1742 426HEX C4 1354 4.926 1.798 2.900 -0.2989 -0.0853 0.2657 426HEX C5 1355 4.881 1.709 0.000 -0.0920 -0.1789 0.2740 426HEX C6 1356 4.979 1.595 0.031 0.2687 0.0505 -0.0266 427HEX C1 1357 0.024 2.485 0.769 0.1505 0.1845 -0.4445 427HEX C2 1358 5.995 2.444 0.904 0.0477 -0.5707 -0.7144 427HEX C3 1359 5.891 2.543 0.959 0.9635 0.3753 -0.6662 427HEX C4 1360 5.954 2.675 1.004 0.3019 0.4460 0.0753 427HEX C5 1361 5.853 2.781 1.049 -0.6753 -0.4295 -0.0232 427HEX C6 1362 5.767 2.841 0.938 -0.6869 -0.0357 0.1979 428HEX C1 1363 4.545 1.047 0.546 -0.0741 0.6174 0.0460 428HEX C2 1364 4.672 1.127 0.512 0.1160 0.1254 -0.4195 428HEX C3 1365 4.749 1.165 0.638 -0.1410 0.0773 -0.2458 428HEX C4 1366 4.869 1.074 0.665 -0.1213 0.0497 -0.4256 428HEX C5 1367 4.930 1.105 0.802 0.0642 -0.4383 -0.3959 428HEX C6 1368 5.080 1.080 0.788 0.3277 0.4035 0.7625 429HEX C1 1369 5.892 0.451 2.923 0.5466 0.6513 0.2872 429HEX C2 1370 5.851 0.481 2.778 -0.3767 -0.8676 0.2122 429HEX C3 1371 5.843 0.352 2.698 -0.7617 -0.5054 -0.3404 429HEX C4 1372 5.846 0.364 2.545 0.1082 0.1735 -0.2714 429HEX C5 1373 5.848 0.222 2.488 0.3242 0.0255 0.0976 429HEX C6 1374 5.854 0.238 2.336 -0.1390 -0.0682 0.0687 430HEX C1 1375 4.634 2.929 2.630 0.5067 0.2537 0.0240 430HEX C2 1376 4.580 2.787 2.609 -0.4957 0.6439 -0.0713 430HEX C3 1377 4.543 2.741 2.468 -0.3012 0.0477 0.0680 430HEX C4 1378 4.461 2.851 2.400 0.2983 0.2649 -0.3102 430HEX C5 1379 4.410 2.799 2.265 0.3330 0.5150 -0.4207 430HEX C6 1380 4.334 2.914 2.199 -0.5679 0.2533 0.1524 431HEX C1 1381 5.448 0.239 1.026 0.0993 -0.3591 0.3078 431HEX C2 1382 5.507 0.109 1.079 -0.5403 -0.7033 0.1905 431HEX C3 1383 5.537 0.118 1.229 0.0124 0.0786 0.0396 431HEX C4 1384 5.585 3.008 1.302 0.6905 -0.0460 -0.6030 431HEX C5 1385 5.597 2.996 1.454 -0.1600 -0.0730 -0.5328 431HEX C6 1386 5.658 2.863 1.501 0.3620 0.3479 0.0019 432HEX C1 1387 5.023 0.740 2.901 0.4384 0.1996 -0.3567 432HEX C2 1388 4.940 0.831 2.811 0.4490 0.0630 -0.5067 432HEX C3 1389 4.967 0.980 2.835 -1.2157 0.2798 0.1533 432HEX C4 1390 4.949 1.029 2.979 -0.1255 0.0210 0.3870 432HEX C5 1391 4.808 0.998 0.015 -0.1816 -0.1768 0.1151 432HEX C6 1392 4.796 1.066 0.151 -0.3505 -0.1631 0.0935 433HEX C1 1393 4.267 0.996 0.743 0.4848 -0.2443 -0.1303 433HEX C2 1394 4.183 0.916 0.843 -0.2994 0.4985 -0.1863 433HEX C3 1395 4.045 0.888 0.784 -0.3072 0.4598 -0.1490 433HEX C4 1396 3.950 1.007 0.802 -0.5066 0.2650 0.0933 433HEX C5 1397 3.827 0.952 0.730 -0.4254 -0.1162 0.2391 433HEX C6 1398 3.707 1.047 0.733 -0.0829 0.3328 -0.0323 434HEX C1 1399 3.406 2.087 1.329 -0.4899 0.1999 0.7250 434HEX C2 1400 3.358 1.958 1.263 0.3637 0.1876 0.1104 434HEX C3 1401 3.221 1.974 1.198 0.3164 -0.5173 0.0299 434HEX C4 1402 3.135 1.847 1.204 -0.8542 0.2069 -0.9118 434HEX C5 1403 3.187 1.752 1.097 0.1936 0.3673 -0.5579 434HEX C6 1404 3.091 1.634 1.082 0.2987 0.2103 -0.0047 435HEX C1 1405 4.208 2.940 1.405 -0.2278 -0.0527 -0.6652 435HEX C2 1406 4.231 0.069 1.359 -0.2773 0.1844 0.0484 435HEX C3 1407 4.270 0.170 1.468 0.2066 -0.0299 0.0753 435HEX C4 1408 4.140 0.225 1.529 -0.0460 -0.3007 -0.2113 435HEX C5 1409 4.182 0.343 1.617 -0.1979 -0.2823 -0.1646 435HEX C6 1410 4.231 0.467 1.542 -0.1303 -0.3224 -0.1868 436HEX C1 1411 3.767 2.433 1.813 -0.3502 -0.1143 -0.1283 436HEX C2 1412 3.846 2.500 1.701 -0.1496 0.3482 0.2866 436HEX C3 1413 3.886 2.390 1.602 -0.4782 0.0848 0.4457 436HEX C4 1414 3.934 2.442 1.466 0.3795 -0.3339 0.5862 436HEX C5 1415 3.925 2.332 1.360 -0.2636 -0.0211 0.3100 436HEX C6 1416 3.787 2.301 1.303 -0.1444 -0.3634 0.2037 437HEX C1 1417 3.673 1.891 1.102 -0.7342 0.1602 -0.5921 437HEX C2 1418 3.674 2.021 1.020 0.1227 0.4144 -0.1901 437HEX C3 1419 3.613 1.994 0.882 0.1237 1.0669 -0.3193 437HEX C4 1420 3.462 2.018 0.873 -0.1271 -0.4418 -0.4200 437HEX C5 1421 3.432 2.168 0.875 0.3371 -0.3408 -0.8390 437HEX C6 1422 3.281 2.192 0.883 0.5032 0.5052 -0.1031 438HEX C1 1423 4.728 0.979 1.572 -0.4040 0.2972 0.5613 438HEX C2 1424 4.850 1.067 1.600 -0.2591 0.2182 0.1885 438HEX C3 1425 4.908 1.128 1.473 0.1228 -0.1655 0.1740 438HEX C4 1426 4.979 1.263 1.490 -0.4098 0.1379 -0.0024 438HEX C5 1427 5.024 1.324 1.357 -0.2469 0.3716 0.1589 438HEX C6 1428 5.089 1.461 1.379 0.1611 0.0973 0.6872 439HEX C1 1429 3.446 2.716 2.014 0.2056 -0.0083 -0.6443 439HEX C2 1430 3.328 2.715 2.111 0.8996 0.1929 0.2095 439HEX C3 1431 3.279 2.857 2.142 0.2930 0.0870 -0.2513 439HEX C4 1432 3.136 2.854 2.087 0.0628 -0.2065 0.3597 439HEX C5 1433 3.047 2.977 2.108 -0.3780 -0.5095 0.2681 439HEX C6 1434 3.020 2.991 2.258 -0.4852 -0.1463 0.2170 440HEX C1 1435 0.888 1.526 2.314 0.7695 0.3263 0.7608 440HEX C2 1436 0.903 1.657 2.236 -0.1713 -0.1229 -0.1876 440HEX C3 1437 0.817 1.772 2.291 0.2757 0.2252 -0.2166 440HEX C4 1438 0.844 1.821 2.433 -0.1191 0.2017 -0.1328 440HEX C5 1439 0.768 1.950 2.467 -0.1602 0.2217 -0.3001 440HEX C6 1440 0.800 2.001 2.608 0.1274 -0.4631 -0.1146 441HEX C1 1441 4.596 2.367 1.060 0.2907 -0.3556 0.3916 441HEX C2 1442 4.690 2.466 1.129 0.1143 0.5408 -0.6309 441HEX C3 1443 4.833 2.414 1.123 -0.1281 -0.1501 -0.4410 441HEX C4 1444 4.939 2.499 1.193 -0.1093 -0.4918 -0.0440 441HEX C5 1445 5.061 2.410 1.217 -0.0193 -0.4340 -0.2766 441HEX C6 1446 5.170 2.484 1.296 -0.4663 -0.4394 0.3598 442HEX C1 1447 5.815 1.936 1.579 0.4125 -0.1935 0.1717 442HEX C2 1448 5.725 1.998 1.473 0.1444 0.0887 0.5629 442HEX C3 1449 5.612 1.897 1.449 -0.2022 0.6047 -0.0196 442HEX C4 1450 5.514 1.929 1.336 -0.4409 -0.2595 -0.0597 442HEX C5 1451 5.406 2.033 1.369 0.3608 0.5018 0.2097 442HEX C6 1452 5.359 2.101 1.240 -0.2972 -0.0424 0.1516 443HEX C1 1453 4.564 1.596 1.391 0.1067 0.0846 -0.1634 443HEX C2 1454 4.453 1.496 1.423 -0.2198 0.4790 -0.0485 443HEX C3 1455 4.332 1.579 1.465 -0.1809 0.3899 0.2474 443HEX C4 1456 4.321 1.623 1.611 -0.4724 -0.1269 0.3860 443HEX C5 1457 4.290 1.505 1.703 -0.0362 -0.4794 0.0876 443HEX C6 1458 4.248 1.544 1.845 0.3196 -0.6668 0.2434 444HEX C1 1459 0.840 2.285 1.794 0.0043 0.2795 0.0551 444HEX C2 1460 0.924 2.327 1.673 0.1237 0.2998 0.1456 444HEX C3 1461 1.005 2.456 1.686 0.3321 0.2302 -0.4085 444HEX C4 1462 1.111 2.455 1.796 -0.1504 0.2919 0.0650 444HEX C5 1463 1.172 2.594 1.815 -0.4294 0.3261 0.7428 444HEX C6 1464 1.292 2.611 1.907 0.0439 -0.2301 0.2349 445HEX C1 1465 4.625 2.097 0.807 -0.4599 -0.0880 0.1422 445HEX C2 1466 4.764 2.033 0.807 -0.2695 0.3211 -0.0180 445HEX C3 1467 4.863 2.140 0.851 0.0872 0.0818 -0.2394 445HEX C4 1468 5.008 2.093 0.832 0.2559 0.6172 -0.2869 445HEX C5 1469 5.101 2.210 0.866 0.6924 0.3963 -0.7152 445HEX C6 1470 5.238 2.144 0.885 0.2421 -0.2890 0.2938 446HEX C1 1471 4.043 1.836 1.831 0.4003 0.2720 0.0069 446HEX C2 1472 4.092 1.964 1.899 -0.4380 0.5028 0.1917 446HEX C3 1473 4.091 2.075 1.795 -0.3204 -0.1297 -0.4933 446HEX C4 1474 4.087 2.211 1.865 -0.2713 -0.0478 -0.6493 446HEX C5 1475 4.221 2.284 1.855 -0.0147 -0.3853 0.2309 446HEX C6 1476 4.224 2.406 1.947 -0.2673 -0.0617 -0.1855 447HEX C1 1477 2.804 1.504 2.677 0.0815 0.3492 -0.2252 447HEX C2 1478 2.692 1.411 2.629 0.6641 -0.5958 0.2183 447HEX C3 1479 2.702 1.275 2.699 -0.4298 -0.5684 0.4447 447HEX C4 1480 2.638 1.156 2.628 0.0146 -0.4977 -0.0817 447HEX C5 1481 2.653 1.028 2.709 0.3320 -0.0757 0.5350 447HEX C6 1482 2.788 0.957 2.700 0.5130 0.3037 0.2488 448HEX C1 1483 5.915 0.660 2.271 -0.1723 0.4579 -0.1035 448HEX C2 1484 5.777 0.702 2.221 -0.0203 0.6257 -0.3853 448HEX C3 1485 5.791 0.808 2.112 0.4082 0.3231 -0.6249 448HEX C4 1486 5.658 0.853 2.050 0.1323 -0.4962 -0.6452 448HEX C5 1487 5.680 0.962 1.944 -0.2416 0.0878 -0.1331 448HEX C6 1488 5.736 1.090 2.007 0.0154 -0.0815 -0.0133 449HEX C1 1489 4.754 1.550 1.074 0.2581 -0.4196 0.0057 449HEX C2 1490 4.763 1.542 0.921 0.1653 -0.1983 -0.0106 449HEX C3 1491 4.703 1.664 0.851 1.1160 0.3208 0.0537 449HEX C4 1492 4.715 1.639 0.700 0.1565 -0.2905 0.0689 449HEX C5 1493 4.857 1.646 0.645 0.0988 0.3047 -0.0139 449HEX C6 1494 4.860 1.598 0.500 -0.2525 0.0106 0.0754 450HEX C1 1495 1.047 1.952 1.553 0.3453 -0.2795 0.0521 450HEX C2 1496 0.954 1.845 1.610 0.1187 -0.0549 0.1059 450HEX C3 1497 0.857 1.897 1.715 -0.5388 -0.3993 -0.3210 450HEX C4 1498 0.757 1.796 1.773 -0.7483 -0.1536 -0.2482 450HEX C5 1499 0.686 1.852 1.896 0.0290 0.1107 0.0839 450HEX C6 1500 0.590 1.747 1.952 0.0451 -0.2210 -0.5073 451HEX C1 1501 4.450 1.293 0.227 -0.5520 -0.5590 0.1762 451HEX C2 1502 4.441 1.251 0.080 -0.1973 -0.3817 0.1025 451HEX C3 1503 4.513 1.346 2.999 -0.6370 -0.3516 -0.2016 451HEX C4 1504 4.466 1.337 2.854 -0.4367 0.0006 -0.2895 451HEX C5 1505 4.548 1.443 2.781 0.1619 -0.3209 -0.0919 451HEX C6 1506 4.501 1.447 2.636 0.1205 0.2662 -0.0674 452HEX C1 1507 0.612 1.132 2.769 -0.5671 0.3253 -0.0881 452HEX C2 1508 0.565 0.991 2.806 0.4965 -0.0020 0.0352 452HEX C3 1509 0.628 0.879 2.723 -0.3161 0.1317 -0.7691 452HEX C4 1510 0.553 0.745 2.730 0.1940 -0.1079 0.1773 452HEX C5 1511 0.594 0.646 2.622 0.3799 0.2391 -0.0722 452HEX C6 1512 0.745 0.628 2.607 0.2693 -0.6924 -0.1475 453HEX C1 1513 2.855 1.967 1.833 -0.4611 -0.1418 0.4219 453HEX C2 1514 2.994 1.962 1.769 0.0374 -0.2256 1.4961 453HEX C3 1515 3.038 1.840 1.689 0.3097 0.9997 -0.2658 453HEX C4 1516 3.185 1.799 1.700 0.0561 0.2434 0.3420 453HEX C5 1517 3.205 1.748 1.843 -0.1763 -0.2339 0.2082 453HEX C6 1518 3.349 1.697 1.850 -0.0263 0.2001 0.3272 454HEX C1 1519 0.117 1.127 0.050 -0.1875 -0.3336 0.2218 454HEX C2 1520 0.040 0.994 0.044 -0.3350 -0.2360 -0.0331 454HEX C3 1521 0.094 0.895 2.956 0.5117 0.2669 -0.0846 454HEX C4 1522 0.083 0.939 2.810 -0.3407 -0.0448 -0.1161 454HEX C5 1523 0.149 0.833 2.721 -0.3508 -0.4175 0.3188 454HEX C6 1524 0.139 0.884 2.577 -0.1666 0.7352 0.7022 455HEX C1 1525 4.657 1.870 2.546 -0.3869 -0.2478 -0.3393 455HEX C2 1526 4.627 1.913 2.402 0.3034 0.0540 -0.3966 455HEX C3 1527 4.617 1.798 2.302 0.8095 -0.1204 -0.2532 455HEX C4 1528 4.599 1.835 2.155 -0.3038 0.2008 -0.0451 455HEX C5 1529 4.590 1.714 2.062 -0.1160 -0.0316 0.2398 455HEX C6 1530 4.555 1.743 1.916 0.3190 0.4189 0.2207 456HEX C1 1531 1.053 0.635 1.813 0.0250 -0.1599 0.0212 456HEX C2 1532 1.075 0.628 1.662 -0.2578 -0.4176 -0.0106 456HEX C3 1533 1.111 0.762 1.597 0.2490 -0.4463 0.2041 456HEX C4 1534 1.146 0.744 1.449 0.2347 0.1768 0.1197 456HEX C5 1535 1.152 0.876 1.372 0.1224 0.2497 0.2362 456HEX C6 1536 1.159 0.860 1.220 0.7160 -0.0747 0.2969 457HEX C1 1537 0.407 2.051 2.297 0.1996 0.5516 0.3044 457HEX C2 1538 0.282 2.103 2.225 -0.1828 -0.6663 0.0650 457HEX C3 1539 0.307 2.097 2.075 -0.0422 -0.6184 0.0854 457HEX C4 1540 0.175 2.123 2.001 0.0728 -0.0386 0.0855 457HEX C5 1541 0.059 2.030 2.036 -0.2989 0.2180 -0.4586 457HEX C6 1542 0.088 1.896 1.968 -0.7865 -0.2159 0.1807 458HEX C1 1543 3.835 2.824 0.214 0.4110 -0.0016 -0.0323 458HEX C2 1544 3.886 2.902 0.335 1.3527 -0.3745 -0.1769 458HEX C3 1545 3.867 0.038 0.325 0.2153 -0.5449 -0.8582 458HEX C4 1546 3.963 0.120 0.412 -0.6488 -0.5829 0.1432 458HEX C5 1547 3.927 0.269 0.421 0.0909 -0.3843 -0.1660 458HEX C6 1548 4.007 0.335 0.534 0.3780 -0.3520 -0.3869 459HEX C1 1549 5.579 1.929 0.616 -0.0264 0.0720 0.5936 459HEX C2 1550 5.730 1.953 0.607 -0.0052 -0.3266 -0.2645 459HEX C3 1551 5.787 2.058 0.703 0.0810 -0.7712 0.1794 459HEX C4 1552 5.939 2.048 0.692 0.1017 -0.2781 -0.0177 459HEX C5 1553 6.003 1.912 0.719 -0.0336 -0.2163 0.6146 459HEX C6 1554 0.115 1.959 0.748 0.0705 -0.0135 -0.2158 460HEX C1 1555 2.695 1.294 1.457 -0.2135 -0.0984 0.9784 460HEX C2 1556 2.652 1.439 1.480 0.0793 0.1689 -0.1034 460HEX C3 1557 2.765 1.542 1.481 -0.0752 0.3448 -0.3936 460HEX C4 1558 2.713 1.686 1.478 -0.1458 0.3128 -0.7349 460HEX C5 1559 2.619 1.716 1.595 0.3284 -0.3471 -0.1773 460HEX C6 1560 2.595 1.867 1.607 0.5804 -0.2850 -0.4335 461HEX C1 1561 1.286 1.665 2.518 0.1482 -0.1553 -0.2833 461HEX C2 1562 1.209 1.533 2.519 0.8119 -0.5454 -0.1546 461HEX C3 1563 1.251 1.454 2.643 0.2415 -0.6159 -0.0066 461HEX C4 1564 1.159 1.490 2.760 0.3755 -0.4019 0.0322 461HEX C5 1565 1.238 1.556 2.874 -0.0004 0.1464 -0.0192 461HEX C6 1566 1.152 1.587 2.996 0.2739 -0.0489 0.2267 462HEX C1 1567 5.532 1.752 0.074 -0.1277 -0.1727 -0.0130 462HEX C2 1568 5.488 1.868 0.164 0.2818 0.1803 -0.2670 462HEX C3 1569 5.365 1.957 0.146 0.0607 -0.0693 -0.0053 462HEX C4 1570 5.237 1.893 0.198 0.1234 0.5030 0.8584 462HEX C5 1571 5.119 1.986 0.170 -0.1113 0.0186 0.2350 462HEX C6 1572 5.122 2.112 0.257 -0.1382 0.3456 -0.2305 463HEX C1 1573 4.948 1.326 2.178 0.0606 -0.2290 0.3446 463HEX C2 1574 4.852 1.409 2.263 0.3748 0.3979 0.0868 463HEX C3 1575 4.933 1.472 2.376 -0.3285 0.5728 0.4942 463HEX C4 1576 4.859 1.578 2.459 -0.8427 0.4558 0.1882 463HEX C5 1577 4.924 1.600 2.596 0.4794 0.4098 -0.4198 463HEX C6 1578 4.929 1.463 2.664 0.4906 0.4102 -0.4198 464HEX C1 1579 5.509 1.489 2.153 -0.0850 -0.0085 0.2231 464HEX C2 1580 5.485 1.559 2.287 -0.0325 -0.1643 0.3149 464HEX C3 1581 5.337 1.544 2.323 -0.3663 1.0098 -0.4957 464HEX C4 1582 5.307 1.588 2.467 -0.3759 -0.3279 -0.0760 464HEX C5 1583 5.382 1.496 2.564 0.1415 0.2828 0.1068 464HEX C6 1584 5.332 1.509 2.709 0.0689 -0.3279 0.1382 465HEX C1 1585 5.147 1.747 1.041 -0.0636 -0.2234 -0.1423 465HEX C2 1586 5.295 1.753 1.001 -0.1060 0.2870 -0.2383 465HEX C3 1587 5.327 1.781 0.854 0.8883 -0.6345 -0.2101 465HEX C4 1588 5.293 1.657 0.771 0.7729 -0.6346 -0.1632 465HEX C5 1589 5.306 1.677 0.620 -0.4191 -0.3869 -0.2379 465HEX C6 1590 5.193 1.773 0.581 -0.2777 -0.0054 0.2911 466HEX C1 1591 5.539 2.823 2.015 -0.0403 0.2380 -0.2776 466HEX C2 1592 5.595 2.887 1.888 -0.8058 0.0258 -0.7288 466HEX C3 1593 5.703 2.995 1.899 -0.2368 -0.6241 0.2173 466HEX C4 1594 5.643 0.109 1.953 -0.4270 -0.2863 -0.7746 466HEX C5 1595 5.754 0.214 1.963 -0.4342 -0.3305 -0.1604 466HEX C6 1596 5.704 0.347 2.018 -0.1848 -0.2662 -0.0878 467HEX C1 1597 3.377 1.310 1.891 -0.1145 0.3087 -0.0125 467HEX C2 1598 3.297 1.262 2.013 -0.4846 -0.4658 -0.5537 467HEX C3 1599 3.335 1.118 2.049 0.3438 -0.0979 0.0862 467HEX C4 1600 3.253 1.070 2.169 0.0206 0.1989 -0.0158 467HEX C5 1601 3.297 0.929 2.210 -0.1601 0.2595 0.3874 467HEX C6 1602 3.444 0.925 2.252 0.3182 -0.5219 -1.2638 468HEX C1 1603 2.934 1.948 2.570 -0.1427 0.0195 -0.3390 468HEX C2 1604 2.783 1.931 2.587 -0.1422 0.1402 -0.2163 468HEX C3 1605 2.704 1.933 2.456 -0.5991 0.1274 0.0573 468HEX C4 1606 2.684 2.075 2.404 0.0597 0.3090 0.2818 468HEX C5 1607 2.577 2.080 2.295 0.2659 0.1138 0.0721 468HEX C6 1608 2.578 2.228 2.255 0.3329 0.0358 -0.2174 469HEX C1 1609 4.288 1.134 1.866 -0.3794 0.2724 -0.5529 469HEX C2 1610 4.417 1.217 1.865 -0.3534 0.2433 0.2076 469HEX C3 1611 4.510 1.210 1.986 -0.4020 0.0851 0.2352 469HEX C4 1612 4.614 1.321 1.970 -0.6582 0.2763 -0.1066 469HEX C5 1613 4.724 1.298 1.866 -0.5574 0.6218 -0.0784 469HEX C6 1614 4.818 1.414 1.833 -0.0473 -0.0487 -1.0353 470HEX C1 1615 3.875 0.075 1.218 0.2933 -0.0251 -0.0740 470HEX C2 1616 3.776 2.976 1.198 0.3232 -0.0505 -0.0768 470HEX C3 1617 3.796 2.873 1.309 -0.0473 -0.4664 -0.3890 470HEX C4 1618 3.673 2.782 1.321 -0.0931 -0.4197 -0.4977 470HEX C5 1619 3.671 2.688 1.442 -0.5447 -0.2271 -0.3538 470HEX C6 1620 3.656 2.772 1.569 -0.1479 0.0012 -0.4566 471HEX C1 1621 3.013 0.391 2.633 -0.0619 0.2352 -0.0731 471HEX C2 1622 2.955 0.485 2.739 -0.3591 -0.0572 0.0259 471HEX C3 1623 2.950 0.403 2.868 0.0859 -0.0796 0.0304 471HEX C4 1624 2.975 0.498 2.985 -0.4656 0.4012 -0.2394 471HEX C5 1625 2.962 0.435 0.108 -0.3125 0.9936 0.0474 471HEX C6 1626 2.817 0.444 0.156 -0.3308 -0.2887 0.2690 472HEX C1 1627 5.206 2.486 0.109 -0.2551 0.6324 -0.5765 472HEX C2 1628 5.208 2.492 0.262 0.3566 0.5132 -0.5779 472HEX C3 1629 5.068 2.502 0.324 0.4545 0.6263 -0.3746 472HEX C4 1630 5.069 2.506 0.477 0.0763 -0.1002 -0.3441 472HEX C5 1631 4.928 2.542 0.524 0.1705 -0.5103 0.2661 472HEX C6 1632 4.903 2.538 0.675 -0.0966 -0.4849 0.2230 473HEX C1 1633 5.200 2.311 1.665 0.1421 -0.8397 -0.6020 473HEX C2 1634 5.296 2.192 1.684 0.2758 -0.6841 -0.2884 473HEX C3 1635 5.269 2.145 1.827 0.6160 0.0486 0.0237 473HEX C4 1636 5.363 2.036 1.880 -0.3310 -0.4521 0.7149 473HEX C5 1637 5.496 2.103 1.915 -0.4015 0.2795 -0.3490 473HEX C6 1638 5.607 2.016 1.975 -0.2475 0.4689 -0.3560 474HEX C1 1639 2.840 1.769 0.084 -0.4234 0.2767 -0.1996 474HEX C2 1640 2.852 1.922 0.085 -0.4504 0.2782 0.4212 474HEX C3 1641 2.968 1.970 3.014 0.0744 -0.1878 0.8573 474HEX C4 1642 2.967 2.122 3.002 0.1881 -0.2585 -0.1765 474HEX C5 1643 3.104 2.157 2.943 0.2487 -0.2221 -0.0165 474HEX C6 1644 3.142 2.300 2.982 0.3090 -0.2394 -0.0122 475HEX C1 1645 2.929 2.680 0.053 -1.2966 0.4229 -0.1096 475HEX C2 1646 2.910 2.625 2.927 0.1751 -0.4034 -0.0029 475HEX C3 1647 2.762 2.627 2.889 0.1394 -0.4488 0.1343 475HEX C4 1648 2.740 2.567 2.750 -0.1795 -0.4785 0.1954 475HEX C5 1649 2.732 2.416 2.771 -0.3993 -0.4488 0.3286 475HEX C6 1650 2.708 2.352 2.634 -0.1267 -0.0697 0.1013 476HEX C1 1651 4.675 2.119 1.844 -0.3294 0.0724 -0.1247 476HEX C2 1652 4.644 2.237 1.936 -0.0556 -0.1983 0.3183 476HEX C3 1653 4.770 2.292 2.003 -0.0560 0.2605 -0.0555 476HEX C4 1654 4.748 2.412 2.096 -0.3818 -0.2460 0.5226 476HEX C5 1655 4.694 2.373 2.234 -0.1962 0.2277 0.7299 476HEX C6 1656 4.776 2.277 2.320 0.5237 0.9143 0.8230 477HEX C1 1657 4.632 1.995 0.419 0.1218 -0.1501 0.4816 477HEX C2 1658 4.583 2.134 0.378 -0.0840 -0.2957 0.2291 477HEX C3 1659 4.650 2.172 0.246 0.4127 -0.2727 0.4883 477HEX C4 1660 4.589 2.304 0.198 1.0173 -0.0617 0.2934 477HEX C5 1661 4.655 2.347 0.067 0.1167 0.2865 -0.0522 477HEX C6 1662 4.602 2.463 2.998 -0.2406 0.2176 0.0761 478HEX C1 1663 1.007 2.248 0.784 -0.2154 0.1707 -0.2642 478HEX C2 1664 0.933 2.120 0.822 -0.1038 0.1075 -0.2591 478HEX C3 1665 0.964 2.047 0.953 -0.5039 -0.1624 -0.3123 478HEX C4 1666 0.881 2.123 1.057 -0.2666 0.3292 -0.4784 478HEX C5 1667 0.852 2.017 1.164 1.0852 0.6544 0.2442 478HEX C6 1668 0.787 2.066 1.293 -0.1038 0.4583 -0.2644 479HEX C1 1669 3.736 0.959 1.140 0.1510 -0.4816 0.0811 479HEX C2 1670 3.658 0.997 1.266 0.8129 -0.1789 0.4086 479HEX C3 1671 3.509 0.960 1.261 0.8134 -0.1052 -0.2404 479HEX C4 1672 3.492 0.808 1.258 -0.0360 -0.0068 -0.4606 479HEX C5 1673 3.342 0.780 1.271 -0.0418 0.0268 -0.4577 479HEX C6 1674 3.241 0.833 1.169 -0.3653 0.1166 -0.0935 480HEX C1 1675 0.737 2.666 1.891 -0.0756 -0.0668 -0.2435 480HEX C2 1676 0.787 2.753 1.776 -0.2349 -0.1893 -0.4047 480HEX C3 1677 0.704 2.738 1.648 -0.2756 0.1075 -0.4146 480HEX C4 1678 0.752 2.842 1.547 -0.1804 0.6234 0.1618 480HEX C5 1679 0.636 2.857 1.448 0.0706 -0.0282 -0.2328 480HEX C6 1680 0.659 2.962 1.339 0.3756 0.1867 0.0353 481HEX C1 1681 0.031 2.828 2.623 -0.0797 -0.1037 -0.5717 481HEX C2 1682 5.909 2.817 2.612 -0.0886 -0.1606 -0.4006 481HEX C3 1683 5.847 2.868 2.481 -0.2544 0.4684 -0.0801 481HEX C4 1684 5.702 2.821 2.467 -0.0145 -0.0779 -0.7483 481HEX C5 1685 5.695 2.668 2.467 0.4149 -0.0994 -0.1077 481HEX C6 1686 5.577 2.628 2.379 0.0973 -0.4393 0.4735 482HEX C1 1687 5.452 2.394 2.605 0.2294 -0.3542 -0.4047 482HEX C2 1688 5.392 2.366 2.742 -0.1569 -0.1936 -0.5409 482HEX C3 1689 5.314 2.235 2.760 -0.0186 -0.1944 0.0738 482HEX C4 1690 5.402 2.114 2.732 -0.1828 -0.2892 -0.0303 482HEX C5 1691 5.333 1.985 2.777 -0.2196 -0.1969 0.1761 482HEX C6 1692 5.417 1.860 2.748 -0.5262 -0.2880 -0.3168 483HEX C1 1693 3.096 2.643 2.553 -0.8141 0.1404 0.7874 483HEX C2 1694 3.072 2.492 2.566 0.0005 -0.0479 0.2073 483HEX C3 1695 3.172 2.421 2.474 -0.0460 0.1659 -0.0117 483HEX C4 1696 3.125 2.289 2.414 0.3136 0.0368 -0.0138 483HEX C5 1697 3.033 2.324 2.297 -0.1255 -0.3687 0.2069 483HEX C6 1698 2.997 2.213 2.197 0.1222 0.0473 -0.3447 484HEX C1 1699 3.484 2.552 2.740 -0.6825 -0.0330 0.1948 484HEX C2 1700 3.561 2.544 2.872 -0.4499 0.0441 0.0643 484HEX C3 1701 3.519 2.659 2.963 0.1177 0.0532 0.3215 484HEX C4 1702 3.558 2.796 2.908 -0.0658 0.0596 0.2077 484HEX C5 1703 3.518 2.899 3.014 -0.2811 0.1518 0.0390 484HEX C6 1704 3.571 0.024 2.984 0.1040 0.1177 0.5477 485HEX C1 1705 1.162 2.577 0.718 -0.0944 -0.0429 0.3848 485HEX C2 1706 1.149 2.572 0.566 0.3323 -0.0527 0.3470 485HEX C3 1707 1.035 2.653 0.505 0.2946 -0.2293 0.1835 485HEX C4 1708 1.040 2.647 0.352 0.5398 -0.1087 0.1879 485HEX C5 1709 0.914 2.713 0.298 0.2132 -0.6793 0.2503 485HEX C6 1710 0.900 2.705 0.145 -0.4456 -0.5103 0.2967 486HEX C1 1711 4.383 0.167 0.784 -0.8540 -0.4119 -0.3585 486HEX C2 1712 4.465 0.258 0.691 -0.1531 -0.3330 0.3307 486HEX C3 1713 4.372 0.340 0.602 0.3208 0.7996 0.8708 486HEX C4 1714 4.458 0.417 0.501 -0.4813 0.1671 -0.3070 486HEX C5 1715 4.382 0.524 0.423 -0.5528 -0.1769 -0.7211 486HEX C6 1716 4.349 0.635 0.524 -0.2404 -0.4694 -0.2918 487HEX C1 1717 4.160 0.709 1.851 0.2882 -0.5587 0.5464 487HEX C2 1718 4.299 0.775 1.851 -0.1262 0.3413 -0.1358 487HEX C3 1719 4.393 0.690 1.936 -0.2835 0.2794 -0.0226 487HEX C4 1720 4.539 0.728 1.910 -0.0690 0.0325 0.7975 487HEX C5 1721 4.593 0.837 2.002 -0.0719 0.3037 0.4782 487HEX C6 1722 4.744 0.854 1.981 -0.1037 0.1471 0.1193 488HEX C1 1723 4.070 2.170 0.495 0.6404 0.0042 0.1579 488HEX C2 1724 4.011 2.071 0.595 -0.0218 0.2644 0.0329 488HEX C3 1725 3.875 2.026 0.542 -0.1438 0.3634 0.2591 488HEX C4 1726 3.828 1.892 0.600 -0.2009 0.3510 0.1847 488HEX C5 1727 3.685 1.865 0.552 -0.2398 0.2726 0.3405 488HEX C6 1728 3.677 1.725 0.491 -0.7873 0.4628 -0.0296 489HEX C1 1729 3.310 2.278 1.591 0.9207 -0.6022 -0.3501 489HEX C2 1730 3.362 2.321 1.728 -0.4184 -0.2500 0.0580 489HEX C3 1731 3.373 2.194 1.813 0.1288 -0.0262 0.3223 489HEX C4 1732 3.422 2.226 1.955 0.1025 0.0816 0.3071 489HEX C5 1733 3.358 2.123 2.048 -0.0255 -0.1800 -0.0663 489HEX C6 1734 3.427 2.139 2.184 -0.1817 -0.2353 0.0194 490HEX C1 1735 4.174 2.177 1.057 0.1372 0.1850 0.0260 490HEX C2 1736 4.227 2.034 1.046 -0.1999 0.0824 -0.3049 490HEX C3 1737 4.347 2.016 1.140 -0.2572 0.5860 -0.1304 490HEX C4 1738 4.306 2.023 1.287 0.0369 0.1594 -0.0245 490HEX C5 1739 4.421 1.997 1.384 -0.0640 -0.5150 -0.0809 490HEX C6 1740 4.355 2.019 1.521 0.0319 -0.6130 -0.0192 491HEX C1 1741 1.158 2.040 2.012 0.5767 -0.1062 -0.5406 491HEX C2 1742 1.266 1.931 2.022 0.5557 -0.0829 -0.0812 491HEX C3 1743 1.264 1.839 1.900 0.2115 0.3799 -0.4286 491HEX C4 1744 1.361 1.725 1.931 0.5468 0.8130 0.1550 491HEX C5 1745 1.328 1.596 1.855 0.6388 0.7863 0.1599 491HEX C6 1746 1.446 1.500 1.868 -0.1359 -0.1205 0.5681 492HEX C1 1747 0.038 2.815 1.975 -0.3708 0.5100 0.3508 492HEX C2 1748 6.002 2.746 2.094 -0.2033 0.1690 0.2462 492HEX C3 1749 5.969 2.605 2.043 0.1430 0.1309 0.1231 492HEX C4 1750 5.857 2.536 2.121 0.0484 0.3692 0.2015 492HEX C5 1751 5.836 2.394 2.067 -0.6618 0.2906 0.6731 492HEX C6 1752 5.761 2.391 1.934 -0.1557 -0.4011 0.3939 493HEX C1 1753 5.333 2.142 2.302 -0.0922 0.1391 -0.1783 493HEX C2 1754 5.250 2.016 2.279 0.0902 -0.0776 0.3185 493HEX C3 1755 5.109 2.054 2.234 0.4238 -0.1149 -0.7880 493HEX C4 1756 5.023 1.929 2.218 0.3486 -0.1226 -0.3173 493HEX C5 1757 5.072 1.837 2.106 0.2342 -0.2450 -0.2674 493HEX C6 1758 4.964 1.734 2.073 -0.2949 0.1531 0.2083 494HEX C1 1759 3.152 0.411 2.148 -0.3976 -0.7089 0.8719 494HEX C2 1760 3.259 0.320 2.089 0.0656 0.2280 0.2408 494HEX C3 1761 3.239 0.304 1.938 -0.0839 0.2952 0.2537 494HEX C4 1762 3.347 0.239 1.851 -0.0284 0.2392 0.3642 494HEX C5 1763 3.305 0.092 1.839 0.1553 0.2425 -0.3414 494HEX C6 1764 3.394 0.001 1.755 -0.3413 -0.4821 -0.0910 495HEX C1 1765 0.175 0.969 2.141 0.3347 0.2705 0.1168 495HEX C2 1766 0.283 0.899 2.223 -0.2089 -0.2794 0.3735 495HEX C3 1767 0.405 0.987 2.254 -0.4547 0.1282 0.1957 495HEX C4 1768 0.521 0.908 2.315 -0.2586 0.5527 0.3696 495HEX C5 1769 0.626 1.009 2.363 0.1393 0.2805 0.0755 495HEX C6 1770 0.712 1.072 2.253 0.5192 -0.4038 -0.0273 496HEX C1 1771 3.218 1.121 0.982 -0.0093 0.3831 -0.8998 496HEX C2 1772 3.356 1.117 0.915 -0.0167 -0.4240 -0.8727 496HEX C3 1773 3.396 1.231 0.822 -0.0123 0.4257 0.1567 496HEX C4 1774 3.396 1.374 0.878 0.3126 0.2526 0.6022 496HEX C5 1775 3.445 1.480 0.780 -0.1991 0.1309 0.2064 496HEX C6 1776 3.456 1.612 0.858 0.4729 0.4020 -0.3305 497HEX C1 1777 5.455 0.742 0.747 -0.4891 0.4980 0.4350 497HEX C2 1778 5.387 0.643 0.842 -0.6426 -0.3183 -0.5069 497HEX C3 1779 5.271 0.700 0.924 -0.0718 0.3183 -0.1317 497HEX C4 1780 5.322 0.796 1.033 -0.7598 0.6494 -0.0964 497HEX C5 1781 5.220 0.799 1.147 -0.7213 -0.1828 -0.0278 497HEX C6 1782 5.204 0.670 1.227 -0.1564 -0.2528 -0.0179 498HEX C1 1783 5.200 2.851 1.036 -0.3204 0.2334 -0.5241 498HEX C2 1784 5.327 2.770 1.012 -0.4424 0.0799 -0.6498 498HEX C3 1785 5.292 2.645 0.931 -0.5489 -0.3252 0.0176 498HEX C4 1786 5.407 2.544 0.933 -0.3975 -0.1463 0.5631 498HEX C5 1787 5.388 2.457 0.809 -0.0740 -0.1614 0.5225 498HEX C6 1788 5.508 2.367 0.781 -0.5897 -0.5187 -0.6265 499HEX C1 1789 1.050 2.762 1.178 0.0854 -0.2142 0.0860 499HEX C2 1790 1.059 2.910 1.220 0.3173 -0.2491 0.1632 499HEX C3 1791 1.112 2.930 1.362 -0.1955 0.2488 0.2871 499HEX C4 1792 1.056 0.051 1.404 0.0559 0.4454 -0.0111 499HEX C5 1793 1.103 0.180 1.337 -0.4836 0.2932 -0.6964 499HEX C6 1794 1.042 0.308 1.396 -0.4938 -0.1692 0.3238 500HEX C1 1795 2.992 0.692 2.381 0.1730 0.2031 -0.0998 500HEX C2 1796 2.876 0.730 2.289 -0.3008 -0.1939 0.3241 500HEX C3 1797 2.909 0.854 2.205 0.5653 -0.4622 0.2515 500HEX C4 1798 2.868 0.973 2.292 -0.1294 0.0027 -0.6931 500HEX C5 1799 2.898 1.103 2.217 -0.9617 0.1635 -0.7575 500HEX C6 1800 2.880 1.220 2.314 0.5547 -0.3688 0.1986 501HEX C1 1801 3.544 1.477 1.385 0.0963 -0.3156 0.0122 501HEX C2 1802 3.525 1.385 1.505 -0.5060 -0.3701 -0.1217 501HEX C3 1803 3.375 1.389 1.537 -0.3652 -0.1726 0.5291 501HEX C4 1804 3.284 1.340 1.424 0.2541 0.0923 -0.0888 501HEX C5 1805 3.139 1.383 1.445 0.3318 0.3161 -0.0006 501HEX C6 1806 3.055 1.346 1.322 -0.0897 0.7083 0.1652 502HEX C1 1807 5.460 2.570 1.575 0.4207 -0.3514 0.1767 502HEX C2 1808 5.522 2.450 1.503 0.3494 -0.3646 0.1372 502HEX C3 1809 5.642 2.495 1.418 -0.1181 0.3923 -0.1358 502HEX C4 1810 5.715 2.382 1.346 0.0819 0.3448 0.1402 502HEX C5 1811 5.655 2.314 1.223 0.0958 -0.4281 0.5534 502HEX C6 1812 5.748 2.225 1.140 0.2830 0.6076 -0.3804 503HEX C1 1813 2.778 2.666 1.268 0.1865 -0.0670 -0.1793 503HEX C2 1814 2.853 2.613 1.146 0.1174 0.0903 -0.2908 503HEX C3 1815 2.925 2.730 1.078 -0.0716 0.3240 -0.0890 503HEX C4 1816 2.835 2.812 0.984 0.0502 0.0532 -0.4434 503HEX C5 1817 2.913 2.925 0.917 0.2962 0.3752 0.3742 503HEX C6 1818 2.953 0.032 1.000 -0.1456 0.6946 0.1216 504HEX C1 1819 5.521 2.712 0.075 -0.6120 0.3102 -0.1510 504HEX C2 1820 5.542 2.715 2.939 0.2917 0.1447 -0.0350 504HEX C3 1821 5.641 2.605 2.901 -0.2705 -0.3293 -0.1430 504HEX C4 1822 5.783 2.632 2.950 -0.4536 -0.1810 0.3059 504HEX C5 1823 5.890 2.556 2.873 0.0070 0.0397 0.7178 504HEX C6 1824 6.031 2.589 2.924 0.2073 -0.5024 0.5314 505HEX C1 1825 5.381 0.277 0.599 -0.1780 -0.2381 -0.2823 505HEX C2 1826 5.323 0.338 0.471 -0.0347 0.3626 -0.0643 505HEX C3 1827 5.402 0.457 0.416 -0.0427 0.5606 0.3502 505HEX C4 1828 5.384 0.466 0.265 0.0461 0.0754 0.3070 505HEX C5 1829 5.485 0.562 0.200 -0.5358 0.1352 -0.5257 505HEX C6 1830 5.626 0.504 0.188 -0.6163 -0.1591 -0.0851 506HEX C1 1831 3.906 1.310 1.272 -0.1673 0.4333 0.5344 506HEX C2 1832 4.033 1.313 1.359 0.1099 -0.1394 0.1581 506HEX C3 1833 4.140 1.222 1.297 0.5007 0.4577 -0.0544 506HEX C4 1834 4.110 1.072 1.300 -0.2182 0.5971 0.0505 506HEX C5 1835 4.086 0.999 1.432 -0.7240 0.2288 -0.2422 506HEX C6 1836 4.212 1.013 1.518 -0.5989 -0.4089 -0.3143 507HEX C1 1837 5.729 0.904 2.812 0.3002 -0.9781 0.0511 507HEX C2 1838 5.703 0.882 2.961 -0.3586 -0.3117 0.0390 507HEX C3 1839 5.573 0.959 2.989 -0.0079 0.3034 -0.0209 507HEX C4 1840 5.586 1.111 2.999 0.0078 0.3034 -0.0384 507HEX C5 1841 5.461 1.175 0.044 0.1116 -0.3662 0.9118 507HEX C6 1842 5.482 1.326 0.054 -0.1924 -0.2671 0.1348 508HEX C1 1843 4.211 2.198 2.997 0.1603 -0.0663 0.4507 508HEX C2 1844 4.221 2.061 2.931 0.4589 0.1765 -0.0175 508HEX C3 1845 4.359 2.042 2.869 0.2201 0.3362 -0.6001 508HEX C4 1846 4.437 1.967 2.976 -0.5301 0.2209 -0.1264 508HEX C5 1847 4.413 1.816 2.975 0.2845 0.0844 -0.1258 508HEX C6 1848 4.482 1.729 0.065 0.4769 0.0245 -0.3013 509HEX C1 1849 0.091 0.190 0.722 -0.1936 -0.4236 0.0520 509HEX C2 1850 5.974 0.176 0.760 -0.1345 -0.4847 0.2627 509HEX C3 1851 5.884 0.279 0.691 -0.2710 -0.7469 0.0427 509HEX C4 1852 5.880 0.273 0.539 -0.0290 0.3445 -0.0165 509HEX C5 1853 5.808 0.147 0.490 0.0396 0.1799 0.3071 509HEX C6 1854 5.746 0.145 0.350 0.1976 -0.0532 0.2392 510HEX C1 1855 3.409 2.487 0.271 -0.0553 0.0475 0.2568 510HEX C2 1856 3.307 2.406 0.351 -0.0425 -0.0086 0.2166 510HEX C3 1857 3.250 2.500 0.457 0.0738 0.0147 0.2588 510HEX C4 1858 3.339 2.502 0.582 0.2290 -0.1173 0.1495 510HEX C5 1859 3.275 2.601 0.679 0.2422 0.0427 -0.0035 510HEX C6 1860 3.350 2.611 0.812 0.5885 0.4194 -0.2232 511HEX C1 1861 0.124 2.943 0.500 -0.0440 -0.6131 0.0751 511HEX C2 1862 0.250 2.868 0.456 0.0551 -0.7961 0.6653 511HEX C3 1863 0.262 2.871 0.304 0.3800 -0.3085 0.6999 511HEX C4 1864 0.377 2.789 0.244 0.3643 0.2238 -0.0858 511HEX C5 1865 0.406 2.833 0.101 0.1156 0.5947 -0.0250 511HEX C6 1866 0.496 2.735 0.025 -0.1088 0.2244 0.1831 512HEX C1 1867 0.979 1.183 2.493 0.2400 0.0206 0.0198 512HEX C2 1868 1.032 1.081 2.594 0.1133 -0.1021 -0.0367 512HEX C3 1869 1.108 0.967 2.526 0.3634 0.0167 0.0408 512HEX C4 1870 1.153 0.862 2.628 0.1785 0.4539 0.5765 512HEX C5 1871 1.145 0.738 2.538 -0.2797 0.6268 0.3737 512HEX C6 1872 1.268 0.736 2.446 0.0264 0.2984 0.7876 513HEX C1 1873 3.333 0.439 0.288 -0.1550 -0.1875 0.1807 513HEX C2 1874 3.305 0.475 0.434 0.8019 -0.0989 0.3516 513HEX C3 1875 3.219 0.369 0.504 0.0101 0.3678 0.1010 513HEX C4 1876 3.298 0.252 0.562 0.0600 0.3159 -0.0705 513HEX C5 1877 3.322 0.238 0.713 -0.1074 -0.0425 -0.0762 513HEX C6 1878 3.181 0.240 0.772 -0.2355 0.2534 -0.3857 514HEX C1 1879 4.307 1.365 2.256 -0.3717 -0.7754 0.2161 514HEX C2 1880 4.177 1.419 2.316 -0.3781 -0.6516 0.0929 514HEX C3 1881 4.204 1.491 2.449 0.0437 0.1498 -0.4153 514HEX C4 1882 4.076 1.536 2.520 0.0492 -0.0924 -0.2491 514HEX C5 1883 4.123 1.615 2.642 0.2337 0.6538 -0.7924 514HEX C6 1884 4.002 1.651 2.730 0.7092 0.4203 -0.0308 515HEX C1 1885 4.400 0.644 2.335 0.6160 0.4047 -0.4701 515HEX C2 1886 4.480 0.662 2.464 -0.0327 -0.0638 0.0025 515HEX C3 1887 4.526 0.808 2.466 0.0872 -0.0973 -0.2728 515HEX C4 1888 4.571 0.864 2.601 -0.3333 -0.3324 -0.0308 515HEX C5 1889 4.565 1.016 2.618 0.2437 -0.3563 0.3853 515HEX C6 1890 4.644 1.098 2.516 0.0749 -0.1035 0.4565 516HEX C1 1891 3.274 1.679 2.219 0.0807 -0.2233 -0.3262 516HEX C2 1892 3.212 1.599 2.334 -0.0607 0.2612 -0.0613 516HEX C3 1893 3.304 1.619 2.455 0.0717 -0.3092 -0.0634 516HEX C4 1894 3.288 1.760 2.513 0.1808 -0.3019 -0.0505 516HEX C5 1895 3.348 1.797 2.648 0.0841 -0.0211 -0.0843 516HEX C6 1896 3.501 1.797 2.661 0.0894 -0.0599 -0.1521 517HEX C1 1897 3.781 1.818 2.201 0.0220 0.0455 -0.0856 517HEX C2 1898 3.777 1.712 2.311 0.0317 0.1896 0.0525 517HEX C3 1899 3.715 1.584 2.257 0.0648 0.1105 0.2013 517HEX C4 1900 3.685 1.480 2.366 -0.4554 -0.2040 -0.2340 517HEX C5 1901 3.607 1.359 2.315 -1.1630 0.0674 0.1991 517HEX C6 1902 3.691 1.267 2.227 -0.5055 0.1373 0.7478 518HEX C1 1903 4.749 0.046 0.090 0.2482 -0.0572 -0.4403 518HEX C2 1904 4.857 0.136 0.151 0.3779 -0.0879 -0.6255 518HEX C3 1905 4.992 0.063 0.153 0.1843 -0.4368 0.1675 518HEX C4 1906 5.103 0.164 0.178 -0.0607 -0.0673 -0.2193 518HEX C5 1907 5.240 0.099 0.160 0.0480 0.0328 0.2127 518HEX C6 1908 5.262 2.993 0.251 0.5719 -0.0134 0.0323 519HEX C1 1909 4.355 1.756 0.442 -0.8088 -0.1354 -0.5621 519HEX C2 1910 4.367 1.611 0.490 -0.0022 0.2400 0.4067 519HEX C3 1911 4.253 1.518 0.449 0.1442 0.4522 -0.5015 519HEX C4 1912 4.118 1.577 0.487 0.3689 0.6466 0.0093 519HEX C5 1913 3.994 1.496 0.446 0.5362 0.3325 0.1259 519HEX C6 1914 3.968 1.372 0.532 0.1832 0.1848 -0.1929 520HEX C1 1915 3.866 2.316 0.835 0.1027 -0.1411 -0.8174 520HEX C2 1916 3.737 2.393 0.803 0.0186 -0.2128 -0.6497 520HEX C3 1917 3.767 2.492 0.691 0.0869 0.3324 -0.1534 520HEX C4 1918 3.760 2.417 0.558 0.5761 0.0098 -0.0018 520HEX C5 1919 3.779 2.527 0.453 0.0135 0.0617 -0.0510 520HEX C6 1920 3.825 2.456 0.326 -0.1600 -0.4855 0.1875 521HEX C1 1921 5.992 2.405 0.370 0.0685 -0.0844 0.2540 521HEX C2 1922 0.081 2.326 0.422 0.1959 0.0628 0.1852 521HEX C3 1923 0.176 2.301 0.305 0.0074 -0.2234 0.0934 521HEX C4 1924 0.317 2.335 0.355 -0.0955 0.2875 0.0417 521HEX C5 1925 0.412 2.330 0.236 0.4134 0.0742 0.4536 521HEX C6 1926 0.536 2.419 0.236 0.4755 -0.0082 -0.0020 522HEX C1 1927 3.785 0.325 2.971 -0.0374 0.8714 -0.5587 522HEX C2 1928 3.841 0.416 0.066 0.1068 0.0991 0.0177 522HEX C3 1929 3.722 0.480 0.138 -0.1795 -0.3310 -0.0707 522HEX C4 1930 3.781 0.577 0.241 -0.2900 -0.1812 -0.1499 522HEX C5 1931 3.686 0.674 0.312 0.6853 0.3873 0.3969 522HEX C6 1932 3.742 0.728 0.444 -0.3519 0.5279 0.7868 523HEX C1 1933 3.854 0.660 1.254 0.1053 -0.7368 0.1047 523HEX C2 1934 3.985 0.581 1.254 0.1141 -0.7259 -0.5328 523HEX C3 1935 4.071 0.610 1.131 -0.6465 0.5457 -0.7928 523HEX C4 1936 4.183 0.507 1.116 -0.9879 -0.0703 0.7018 523HEX C5 1937 4.145 0.366 1.069 0.1031 0.0299 -0.5421 523HEX C6 1938 4.061 0.348 0.943 -0.3703 -0.2064 -0.1964 524HEX C1 1939 3.473 2.889 0.470 0.2020 -0.1439 -0.1963 524HEX C2 1940 3.584 2.888 0.576 0.1159 0.4763 -0.0957 524HEX C3 1941 3.556 2.965 0.705 -0.2962 -0.0426 0.1297 524HEX C4 1942 3.652 2.915 0.813 -0.2309 -0.2644 -0.0308 524HEX C5 1943 3.798 2.950 0.780 -0.2912 -0.0056 -0.0242 524HEX C6 1944 3.816 0.086 0.772 -0.5422 0.0646 0.6122 525HEX C1 1945 2.926 2.300 0.582 0.2961 -0.5452 -0.1790 525HEX C2 1946 2.819 2.191 0.566 -0.2109 -0.0609 -0.1272 525HEX C3 1947 2.826 2.085 0.675 0.0186 -0.3812 -0.4504 525HEX C4 1948 2.789 2.155 0.806 0.6513 -0.1606 -0.3896 525HEX C5 1949 2.809 2.064 0.927 0.6557 0.0620 -0.2201 525HEX C6 1950 2.914 2.130 1.016 0.2167 -0.1447 0.4575 526HEX C1 1951 0.272 0.448 2.858 -0.2817 0.0173 -0.0658 526HEX C2 1952 0.189 0.409 2.735 0.0890 -0.3804 -0.1912 526HEX C3 1953 0.254 0.312 2.636 0.0447 -0.2814 -0.3182 526HEX C4 1954 0.203 0.327 2.493 -0.1536 0.0227 -0.2164 526HEX C5 1955 0.237 0.460 2.426 1.0134 -0.2724 -0.2211 526HEX C6 1956 0.196 0.462 2.279 -0.4856 -0.2084 0.1891 527HEX C1 1957 0.026 0.075 1.229 0.6696 0.2484 -0.0319 527HEX C2 1958 0.101 0.078 1.363 0.5189 -0.2635 0.0661 527HEX C3 1959 0.033 0.162 1.472 0.1883 -0.1890 -0.1943 527HEX C4 1960 0.095 0.137 1.610 -0.2008 0.1595 0.0439 527HEX C5 1961 0.077 0.238 1.724 -0.7946 0.2093 -0.0925 527HEX C6 1962 0.114 0.181 1.861 0.0704 -0.4384 -0.5894 528HEX C1 1963 5.927 1.947 2.860 -0.5204 -0.3826 0.1247 528HEX C2 1964 5.801 2.026 2.894 -0.4737 -0.4585 0.4698 528HEX C3 1965 5.822 2.089 0.017 0.1503 -0.3354 0.3202 528HEX C4 1966 5.702 2.180 0.041 -0.0374 -0.4781 -0.0700 528HEX C5 1967 5.692 2.245 0.179 -0.2224 -0.0917 -0.2627 528HEX C6 1968 5.572 2.339 0.177 0.2090 0.4623 -0.6832 529HEX C1 1969 5.827 2.793 0.320 0.0427 -0.5672 0.0570 529HEX C2 1970 5.708 2.730 0.392 -0.1690 -0.2965 -0.0566 529HEX C3 1971 5.616 2.838 0.450 0.0578 -0.2856 0.2863 529HEX C4 1972 5.496 2.769 0.514 -0.6159 -0.0122 -0.6596 529HEX C5 1973 5.408 2.886 0.559 0.1637 0.3264 0.0020 529HEX C6 1974 5.289 2.859 0.651 0.2154 0.1980 0.0310 530HEX C1 1975 3.056 0.543 0.887 0.1427 -0.2177 -0.0037 530HEX C2 1976 3.195 0.599 0.920 0.1473 -0.4501 0.3839 530HEX C3 1977 3.232 0.725 0.841 0.3889 -0.5465 0.3439 530HEX C4 1978 3.274 0.696 0.697 -0.1060 0.0517 0.0764 530HEX C5 1979 3.291 0.832 0.628 -0.2077 0.4189 0.7606 530HEX C6 1980 3.162 0.886 0.566 0.0515 0.4897 0.2746 531HEX C1 1981 5.177 0.077 1.970 -0.4381 0.3313 0.4909 531HEX C2 1982 5.151 0.210 1.899 0.8158 0.5171 0.3544 531HEX C3 1983 5.013 0.262 1.940 0.5077 0.1052 -0.1433 531HEX C4 1984 4.993 0.412 1.921 -0.5246 0.0329 0.2892 531HEX C5 1985 4.872 0.463 2.000 -0.4883 -0.0555 0.4018 531HEX C6 1986 4.888 0.482 2.151 -0.3807 0.3182 0.3438 532HEX C1 1987 3.124 0.321 1.575 -0.2541 0.3977 -0.4677 532HEX C2 1988 3.030 0.203 1.600 0.5617 -0.1911 -0.1658 532HEX C3 1989 3.071 0.089 1.506 -0.2103 0.0478 -0.7962 532HEX C4 1990 2.988 2.991 1.566 -0.1340 0.3336 -0.1501 532HEX C5 1991 3.050 2.872 1.493 -0.4028 0.1025 -0.0036 532HEX C6 1992 3.004 2.730 1.526 0.7363 -0.2530 0.1149 533HEX C1 1993 0.543 2.397 2.282 0.5824 0.0208 0.2849 533HEX C2 1994 0.460 2.486 2.190 0.2568 -0.3345 0.2317 533HEX C3 1995 0.476 2.634 2.226 -0.4054 -0.2640 0.2463 533HEX C4 1996 0.412 2.729 2.125 -0.0304 -0.2313 0.0355 533HEX C5 1997 0.466 2.872 2.128 0.3658 -0.3751 -0.3109 533HEX C6 1998 0.400 2.961 2.022 -0.3177 -0.5512 -0.0375 534HEX C1 1999 3.269 0.037 2.586 0.0932 -0.0778 0.0622 534HEX C2 2000 3.212 2.990 2.713 -0.2937 -0.2308 -0.1852 534HEX C3 2001 3.081 0.046 2.749 -0.0068 0.0839 0.2513 534HEX C4 2002 2.956 2.985 2.704 0.1660 -0.1272 0.1262 534HEX C5 2003 2.818 0.037 2.709 -0.0885 -0.6560 0.2765 534HEX C6 2004 2.784 0.074 2.853 0.1737 -0.5583 0.3141 535HEX C1 2005 4.703 2.976 1.444 0.4494 -0.6572 0.1935 535HEX C2 2006 4.652 2.996 1.301 0.0242 -0.3976 0.3791 535HEX C3 2007 4.746 2.939 1.195 -0.2851 -0.0189 -0.1014 535HEX C4 2008 4.674 2.937 1.060 -0.2988 -0.7641 -0.0878 535HEX C5 2009 4.738 2.833 0.968 0.3975 -0.0943 -0.3757 535HEX C6 2010 4.641 2.791 0.857 -0.0435 -1.2304 0.4239 536HEX C1 2011 1.317 2.923 0.394 -0.5648 -0.0022 0.0952 536HEX C2 2012 1.277 3.010 0.512 0.3618 -0.0974 0.4861 536HEX C3 2013 1.351 2.970 0.640 0.4420 0.2884 0.5626 536HEX C4 2014 1.321 0.026 0.772 -0.0109 -0.0891 0.6655 536HEX C5 2015 1.408 2.991 0.888 0.3050 -0.1058 0.4242 536HEX C6 2016 1.370 2.848 0.926 -0.3727 -0.0957 -0.1977 537HEX C1 2017 4.017 3.007 2.938 0.0209 -0.4067 0.7409 537HEX C2 2018 4.157 0.024 2.884 -0.4890 0.4259 -0.0910 537HEX C3 2019 4.179 0.042 2.733 0.1912 0.1077 -0.0320 537HEX C4 2020 4.077 0.137 2.670 -0.2822 -0.3327 0.0649 537HEX C5 2021 4.068 0.276 2.734 -0.1046 -0.2447 -0.1001 537HEX C6 2022 3.966 0.357 2.653 0.0331 0.0227 -0.0062 538HEX C1 2023 0.575 0.521 2.213 -0.0433 -0.0115 0.2279 538HEX C2 2024 0.723 0.514 2.172 -0.3234 -0.0740 -0.8035 538HEX C3 2025 0.772 0.369 2.165 -0.5329 -0.1909 0.0042 538HEX C4 2026 0.759 0.290 2.295 -0.1388 0.1325 0.2427 538HEX C5 2027 0.881 0.282 2.387 0.0382 0.3289 0.0240 538HEX C6 2028 0.859 0.177 2.495 0.0512 0.1424 -0.1544 539HEX C1 2029 3.101 1.590 2.927 -0.0911 -0.0668 -0.1737 539HEX C2 2030 3.155 1.517 2.803 0.9205 0.5128 -0.0827 539HEX C3 2031 3.206 1.376 2.832 -0.1496 0.1582 0.1069 539HEX C4 2032 3.099 1.268 2.852 0.0332 -0.1499 -0.5327 539HEX C5 2033 3.155 1.129 2.883 0.1430 0.0496 0.1935 539HEX C6 2034 3.042 1.055 2.955 0.4455 -0.2737 0.3404 540HEX C1 2035 5.642 1.533 0.398 0.5904 -0.0657 0.3039 540HEX C2 2036 5.593 1.391 0.430 -0.1914 0.1648 0.1393 540HEX C3 2037 5.707 1.294 0.400 -0.1892 0.2363 -0.0850 540HEX C4 2038 5.660 1.149 0.415 0.3945 0.0731 0.1885 540HEX C5 2039 5.767 1.051 0.366 0.0505 0.0886 -0.5994 540HEX C6 2040 5.714 0.907 0.367 -0.5455 0.3034 -0.7029 541HEX C1 2041 0.752 0.270 1.555 0.1399 0.0167 -0.6787 541HEX C2 2042 0.625 0.322 1.623 0.8461 0.7014 0.1367 541HEX C3 2043 0.525 0.368 1.516 0.5185 0.2718 0.2566 541HEX C4 2044 0.422 0.455 1.588 0.3426 -0.0891 0.4439 541HEX C5 2045 0.466 0.599 1.610 -0.0419 0.1172 -0.1105 541HEX C6 2046 0.504 0.688 1.491 -0.2519 0.6053 0.1833 542HEX C1 2047 0.132 2.402 2.421 -0.0137 -0.3952 0.3255 542HEX C2 2048 0.020 2.432 2.522 -0.2674 -0.1225 -0.0363 542HEX C3 2049 6.003 2.308 2.599 0.1848 -0.3579 -0.1296 542HEX C4 2050 5.928 2.219 2.500 -0.5338 0.1722 -0.0660 542HEX C5 2051 5.791 2.264 2.449 -0.2391 0.1645 -0.8761 542HEX C6 2052 5.737 2.143 2.371 0.5530 -0.8774 0.1520 543HEX C1 2053 4.953 0.622 0.686 0.2867 0.4001 0.2854 543HEX C2 2054 5.036 0.689 0.576 0.5841 0.1107 0.3342 543HEX C3 2055 5.022 0.619 0.440 0.5976 0.1679 0.3036 543HEX C4 2056 4.878 0.617 0.391 0.5784 0.3554 0.3500 543HEX C5 2057 4.872 0.555 0.252 0.1633 0.2872 0.3965 543HEX C6 2058 4.734 0.568 0.187 0.5818 -0.2784 -0.6258 544HEX C1 2059 0.856 2.716 2.259 0.7759 0.0461 0.4799 544HEX C2 2060 0.940 2.602 2.202 0.5117 -0.0677 0.3140 544HEX C3 2061 0.943 2.499 2.316 -0.1012 0.0422 0.4316 544HEX C4 2062 1.043 2.386 2.290 -0.0304 0.1484 0.2335 544HEX C5 2063 1.022 2.275 2.393 0.0682 -0.2076 -0.1271 544HEX C6 2064 1.135 2.172 2.392 0.4193 0.1687 0.3338 545HEX C1 2065 0.054 0.685 1.477 -0.1616 -0.2720 0.3953 545HEX C2 2066 0.037 0.826 1.533 -0.4155 -0.2199 0.1842 545HEX C3 2067 5.966 0.833 1.647 -0.1104 0.4998 0.4167 545HEX C4 2068 6.009 0.753 1.770 0.0239 0.3337 0.2611 545HEX C5 2069 0.118 0.788 1.822 -0.0123 0.1678 0.4705 545HEX C6 2070 0.194 0.657 1.848 0.1692 0.0904 -0.4102 546HEX C1 2071 5.557 1.498 1.348 0.0327 -0.0361 -0.0641 546HEX C2 2072 5.508 1.378 1.266 0.1470 -0.0939 -0.0478 546HEX C3 2073 5.529 1.387 1.115 -0.2087 -0.4283 -0.1199 546HEX C4 2074 5.482 1.257 1.050 0.3621 -0.6113 -0.1736 546HEX C5 2075 5.465 1.278 0.900 0.4675 -0.0117 -0.1040 546HEX C6 2076 5.498 1.163 0.805 -0.2498 0.0422 -0.4285 547HEX C1 2077 5.656 0.095 3.012 -0.1292 -0.1961 -0.6053 547HEX C2 2078 5.783 0.013 2.992 0.2961 0.1616 0.5818 547HEX C3 2079 5.902 0.082 0.044 0.3523 0.3794 0.2576 547HEX C4 2080 0.004 0.016 0.005 0.1231 -0.1331 0.3495 547HEX C5 2081 0.069 0.089 2.903 -0.4817 0.0213 0.1087 547HEX C6 2082 0.214 0.051 2.877 -0.5381 0.0687 -0.2801 548HEX C1 2083 4.552 0.269 2.261 -0.3727 -0.2123 -0.1954 548HEX C2 2084 4.497 0.316 2.126 0.4947 0.2490 -0.3986 548HEX C3 2085 4.350 0.273 2.122 0.3928 0.5513 0.0076 548HEX C4 2086 4.269 0.333 2.007 -0.2608 -0.0171 0.1647 548HEX C5 2087 4.126 0.279 2.010 -0.1638 -0.2986 -0.1516 548HEX C6 2088 4.042 0.332 2.127 -0.4708 0.5937 -0.7587 549HEX C1 2089 5.012 0.095 0.564 0.2270 -0.2143 -0.4403 549HEX C2 2090 4.874 0.149 0.602 0.5102 0.0540 0.2271 549HEX C3 2091 4.876 0.244 0.722 0.4377 0.1303 0.1687 549HEX C4 2092 4.925 0.186 0.855 0.1083 0.3253 0.3762 549HEX C5 2093 4.921 0.290 0.967 -0.0794 0.3102 0.3845 549HEX C6 2094 4.794 0.286 1.053 -0.4387 0.7582 -0.1148 550HEX C1 2095 4.273 2.968 1.825 0.3657 -0.3065 -0.2897 550HEX C2 2096 4.154 2.877 1.855 0.0137 0.3151 0.2293 550HEX C3 2097 4.025 2.950 1.893 0.0074 0.3655 0.1132 550HEX C4 2098 3.929 2.854 1.963 -0.0766 0.0044 -0.4905 550HEX C5 2099 3.796 2.923 1.993 0.1742 0.1393 0.3352 550HEX C6 2100 3.788 0.027 2.089 0.1213 0.3011 0.1308 551HEX C1 2101 4.960 0.256 2.764 -0.1782 0.5624 0.9558 551HEX C2 2102 5.111 0.261 2.789 0.1450 -0.1458 -0.7554 551HEX C3 2103 5.151 0.408 2.799 0.2368 -0.2064 -0.2327 551HEX C4 2104 5.295 0.424 2.748 0.1180 0.0435 -0.4926 551HEX C5 2105 5.326 0.573 2.733 0.6088 0.0176 0.2171 551HEX C6 2106 5.457 0.611 2.664 0.5067 0.0434 0.0374 552HEX C1 2107 0.529 3.000 2.563 0.1682 0.5726 -0.4667 552HEX C2 2108 0.639 2.915 2.626 -0.3020 0.4060 0.1428 552HEX C3 2109 0.637 2.767 2.585 0.0730 0.5059 -0.2458 552HEX C4 2110 0.504 2.698 2.614 0.5518 -0.3000 0.0742 552HEX C5 2111 0.506 2.546 2.598 -0.2636 -0.3139 0.0381 552HEX C6 2112 0.601 2.452 2.672 0.3469 0.0281 -0.3019 553HEX C1 2113 4.248 2.472 0.311 0.3301 0.2074 0.0052 553HEX C2 2114 4.151 2.529 0.207 0.1678 -0.1687 -0.0519 553HEX C3 2115 4.214 2.534 0.067 0.8584 0.0955 0.2628 553HEX C4 2116 4.129 2.620 2.988 0.1229 -0.0431 0.7872 553HEX C5 2117 4.188 2.595 2.849 0.3964 0.6583 0.7723 553HEX C6 2118 4.328 2.657 2.843 0.4574 0.4445 -0.1401 554HEX C1 2119 5.308 0.704 2.180 0.2572 -0.1433 0.1782 554HEX C2 2120 5.359 0.562 2.210 0.0513 -0.1583 0.4605 554HEX C3 2121 5.282 0.506 2.329 -0.3585 -0.1333 0.2099 554HEX C4 2122 5.306 0.354 2.329 -0.0707 -0.0885 -0.1466 554HEX C5 2123 5.442 0.297 2.368 -0.0735 -0.3601 -0.5290 554HEX C6 2124 5.463 0.150 2.330 0.3015 -0.5402 0.3364 555HEX C1 2125 0.245 2.321 2.914 0.0562 -0.3925 -0.4447 555HEX C2 2126 0.313 2.248 2.798 0.7677 -0.4445 -0.0013 555HEX C3 2127 0.236 2.118 2.772 0.0911 -0.0781 0.1641 555HEX C4 2128 0.335 2.026 2.702 0.0184 0.2359 -0.3576 555HEX C5 2129 0.271 1.890 2.674 0.2291 0.0553 0.0315 555HEX C6 2130 0.387 1.796 2.640 0.0724 -0.2406 0.3028 556HEX C1 2131 4.621 0.787 0.807 0.3205 -0.1621 -0.0294 556HEX C2 2132 4.536 0.712 0.909 0.5380 -0.4508 -0.0568 556HEX C3 2133 4.493 0.787 1.036 0.8181 -0.5175 0.0765 556HEX C4 2134 4.616 0.826 1.118 0.4940 0.3069 0.1781 556HEX C5 2135 4.583 0.920 1.234 0.5108 0.1558 0.3070 556HEX C6 2136 4.471 0.867 1.324 0.7898 -0.4250 0.3157 557HEX C1 2137 1.291 0.443 2.167 0.6107 -0.4116 0.0322 557HEX C2 2138 1.213 0.336 2.091 -0.3217 0.1501 0.1878 557HEX C3 2139 1.283 0.258 1.980 -0.0431 0.1308 0.3778 557HEX C4 2140 1.198 0.136 1.946 -0.1183 0.3484 -0.2286 557HEX C5 2141 1.065 0.177 1.883 -0.2636 0.0423 -0.1256 557HEX C6 2142 0.988 0.058 1.825 0.0160 0.0110 -0.4345 558HEX C1 2143 5.228 1.293 1.773 0.2006 -0.0906 0.4676 558HEX C2 2144 5.337 1.398 1.748 0.2210 -0.1113 0.4711 558HEX C3 2145 5.476 1.334 1.737 0.0573 -0.2978 -0.6011 558HEX C4 2146 5.591 1.434 1.728 -0.0272 -0.1977 -0.5700 558HEX C5 2147 5.717 1.350 1.701 0.2145 0.3054 -1.0317 558HEX C6 2148 5.842 1.435 1.679 0.5738 0.0154 -0.1775 559HEX C1 2149 0.260 1.444 2.949 0.0425 -0.2417 0.4035 559HEX C2 2150 0.288 1.350 2.832 -0.2907 0.1603 -0.0023 559HEX C3 2151 0.327 1.432 2.709 0.3138 -0.0422 0.0538 559HEX C4 2152 0.346 1.350 2.581 0.2965 0.1534 -0.0744 559HEX C5 2153 0.391 1.450 2.474 -0.0874 0.0975 -0.2891 559HEX C6 2154 0.447 1.379 2.350 -0.0253 -0.7658 0.2226 560HEX C1 2155 0.368 1.410 0.397 0.5357 0.4823 0.3654 560HEX C2 2156 0.267 1.297 0.419 0.5926 0.2537 -0.5392 560HEX C3 2157 0.307 1.205 0.534 0.2703 0.1974 -0.4709 560HEX C4 2158 0.241 1.068 0.516 -0.3998 0.4839 -0.2166 560HEX C5 2159 0.093 1.057 0.552 -0.2720 -0.1951 0.1100 560HEX C6 2160 0.029 0.926 0.505 -0.6352 0.3797 -1.0306 561HEX C1 2161 0.305 2.728 1.215 0.4851 -0.2000 -0.6122 561HEX C2 2162 0.295 2.586 1.160 0.2952 -0.3272 -0.2426 561HEX C3 2163 0.318 2.481 1.270 -0.1787 -0.0873 0.0902 561HEX C4 2164 0.446 2.490 1.352 0.0584 0.7827 -0.3689 561HEX C5 2165 0.565 2.467 1.258 0.2618 -0.2920 0.1401 561HEX C6 2166 0.686 2.514 1.339 0.7383 -0.3094 -0.5530 562HEX C1 2167 0.892 0.842 0.270 0.1261 -0.0790 -0.6652 562HEX C2 2168 1.016 0.903 0.204 0.3124 0.0353 -0.2099 562HEX C3 2169 0.990 0.970 0.069 0.3581 0.0568 -0.2081 562HEX C4 2170 1.118 1.050 0.043 0.4868 -0.0682 0.0360 562HEX C5 2171 1.102 1.168 2.962 0.0808 0.1393 0.3528 562HEX C6 2172 0.990 1.261 3.008 0.0570 0.5820 -0.5725 563HEX C1 2173 0.488 1.377 1.800 -0.1539 -0.3812 -0.2042 563HEX C2 2174 0.453 1.424 1.941 -0.8412 -0.1240 -0.4558 563HEX C3 2175 0.328 1.364 2.006 -0.5704 0.3823 0.5545 563HEX C4 2176 0.199 1.380 1.927 -0.3271 0.3156 0.1422 563HEX C5 2177 0.083 1.296 1.981 -0.2101 -0.1345 -0.2900 563HEX C6 2178 6.027 1.362 2.089 -0.2292 -0.8672 0.1444 564HEX C1 2179 4.303 2.085 2.230 -0.6556 0.3079 0.1837 564HEX C2 2180 4.323 2.228 2.282 0.8002 0.1379 0.1401 564HEX C3 2181 4.335 2.224 2.435 0.2936 -0.0447 0.1790 564HEX C4 2182 4.356 2.367 2.485 -0.3762 0.0659 0.1487 564HEX C5 2183 4.422 2.374 2.623 -0.2179 -1.2340 0.1504 564HEX C6 2184 4.552 2.295 2.639 0.6882 0.1737 -0.0831 565HEX C1 2185 0.455 1.084 0.870 0.4590 -0.5103 -0.4958 565HEX C2 2186 0.368 1.121 0.991 0.3096 0.1721 -0.8058 565HEX C3 2187 0.273 1.239 0.968 0.3257 0.3587 0.0686 565HEX C4 2188 0.340 1.374 0.944 0.5461 0.2254 -0.0651 565HEX C5 2189 0.261 1.488 1.007 -0.0105 -0.0947 -0.1791 565HEX C6 2190 0.322 1.616 0.949 -0.6059 0.3893 0.2397 566HEX C1 2191 0.735 1.076 1.428 -0.7071 0.2765 0.1083 566HEX C2 2192 0.746 1.119 1.575 -0.1921 0.3087 0.0628 566HEX C3 2193 0.643 1.038 1.654 -0.6382 0.5929 -0.2156 566HEX C4 2194 0.684 1.063 1.800 0.2105 -0.1153 -0.3232 566HEX C5 2195 0.636 0.955 1.897 0.0243 -0.0082 -0.2956 566HEX C6 2196 0.483 0.952 1.900 0.0344 -0.2614 0.0669 567HEX C1 2197 1.055 0.565 0.533 0.2660 -0.1154 -0.0433 567HEX C2 2198 1.139 0.520 0.652 -0.1183 0.3587 0.4128 567HEX C3 2199 1.070 0.539 0.787 0.0296 0.2843 0.5002 567HEX C4 2200 1.158 0.477 0.896 0.2074 0.0541 0.2258 567HEX C5 2201 1.127 0.535 1.034 -0.2617 0.4721 -0.0526 567HEX C6 2202 1.219 0.466 1.134 -0.4532 0.3093 0.0133 568HEX C1 2203 3.541 1.120 2.788 0.6651 0.8568 -0.5382 568HEX C2 2204 3.547 1.107 2.636 -0.1278 -0.1518 -0.4951 568HEX C3 2205 3.692 1.098 2.588 0.0542 -0.0921 0.0446 568HEX C4 2206 3.772 0.980 2.643 0.4320 -0.1986 -0.7302 568HEX C5 2207 3.921 1.008 2.622 0.3839 0.5314 -0.1203 568HEX C6 2208 3.993 0.880 2.664 -0.4404 0.0208 -0.2350 569HEX C1 2209 0.348 1.766 0.139 0.3961 0.5566 -0.1932 569HEX C2 2210 0.233 1.867 0.140 -0.2403 -0.1617 0.2739 569HEX C3 2211 0.103 1.787 0.140 0.0128 -0.5803 -0.1198 569HEX C4 2212 0.061 1.772 0.286 0.0562 -0.7180 -0.1214 569HEX C5 2213 6.021 1.642 0.323 0.2468 -0.6614 0.4493 569HEX C6 2214 6.014 1.616 0.474 0.4513 0.0940 0.5939 570HEX C1 2215 5.724 1.807 2.540 0.0593 -0.3245 0.4365 570HEX C2 2216 5.753 1.781 2.392 0.1160 0.3625 0.3223 570HEX C3 2217 5.821 1.644 2.380 0.0083 0.2847 0.5836 570HEX C4 2218 5.969 1.636 2.416 0.1807 0.3047 -0.1067 570HEX C5 2219 0.012 1.706 2.301 0.2535 -0.1174 -0.3225 570HEX C6 2220 0.163 1.707 2.326 0.1815 -0.7159 0.1725 571HEX C1 2221 1.287 2.163 0.205 0.1964 0.0922 -0.5435 571HEX C2 2222 1.174 2.074 0.152 0.3202 -0.5352 0.2238 571HEX C3 2223 1.161 2.070 3.015 0.4627 0.6871 0.1698 571HEX C4 2224 1.283 2.001 2.953 0.1795 0.2382 0.1089 571HEX C5 2225 1.264 1.947 2.811 -0.2473 -0.1471 0.3110 571HEX C6 2226 1.259 2.059 2.707 0.5439 -0.1723 0.2439 572HEX C1 2227 4.317 2.618 1.580 0.1779 0.1799 0.3938 572HEX C2 2228 4.379 2.481 1.548 0.4312 0.3893 -0.0183 572HEX C3 2229 4.508 2.465 1.629 0.0857 -0.2068 0.4168 572HEX C4 2230 4.614 2.567 1.589 0.0822 -0.4254 -0.1588 572HEX C5 2231 4.726 2.538 1.689 -0.3168 -0.6791 0.2166 572HEX C6 2232 4.837 2.457 1.621 -0.0413 -0.1423 0.0231 573HEX C1 2233 5.699 1.847 1.022 -0.2929 0.1411 0.0400 573HEX C2 2234 5.739 1.700 1.005 -0.3202 0.0922 0.4053 573HEX C3 2235 5.887 1.669 0.985 -0.4089 -0.1272 0.0845 573HEX C4 2236 5.924 1.525 0.948 0.6172 0.2219 -0.2942 573HEX C5 2237 5.865 1.470 0.818 -0.3560 -0.0938 0.2692 573HEX C6 2238 5.887 1.323 0.780 -0.2410 0.0045 -0.0497 574HEX C1 2239 3.495 0.374 1.331 0.0198 0.5017 -0.1710 574HEX C2 2240 3.488 0.356 1.179 -0.4921 0.5538 -0.1579 574HEX C3 2241 3.602 0.438 1.118 0.1808 -0.3144 -0.0855 574HEX C4 2242 3.607 0.429 0.965 0.0294 0.0288 -0.1105 574HEX C5 2243 3.708 0.536 0.924 0.4478 -0.0949 0.5704 574HEX C6 2244 3.676 0.575 0.779 0.0099 -0.4752 0.5615 575HEX C1 2245 5.690 0.868 1.065 -0.1930 0.1783 -0.1738 575HEX C2 2246 5.796 0.923 0.969 -0.0917 0.2294 -0.0317 575HEX C3 2247 5.928 0.945 1.044 -0.4708 -0.0122 0.7119 575HEX C4 2248 6.008 0.815 1.044 -0.1529 0.1811 -0.0893 575HEX C5 2249 0.120 0.834 1.095 -0.1893 0.2819 -0.0258 575HEX C6 2250 0.185 0.695 1.095 -0.4653 0.1469 0.7077 576HEX C1 2251 5.387 2.982 2.666 0.1901 -0.1009 0.5839 576HEX C2 2252 5.248 2.921 2.657 0.1643 -0.0056 0.3252 576HEX C3 2253 5.193 2.892 2.797 -0.2984 0.4621 0.2421 576HEX C4 2254 5.057 2.822 2.794 -0.1096 0.1048 -0.1665 576HEX C5 2255 4.994 2.801 2.932 0.3832 -0.2078 0.0119 576HEX C6 2256 4.886 2.693 2.922 0.3489 -0.1621 -0.1054 577HEX C1 2257 3.380 2.436 1.153 -0.6376 0.0825 -0.1929 577HEX C2 2258 3.276 2.502 1.243 -0.0487 -0.0798 0.6137 577HEX C3 2259 3.327 2.640 1.287 0.4254 -0.0335 -0.0679 577HEX C4 2260 3.294 2.748 1.184 -0.2090 0.0599 0.2282 577HEX C5 2261 3.340 2.878 1.249 0.0589 -0.0778 0.3144 577HEX C6 2262 3.286 3.003 1.180 0.2740 -0.0523 0.1912 578HEX C1 2263 0.569 0.238 0.023 -0.0772 -0.0075 -0.9129 578HEX C2 2264 0.684 0.327 2.990 0.2700 -0.3130 -0.6583 578HEX C3 2265 0.814 0.249 2.970 0.4766 -0.1462 0.0233 578HEX C4 2266 0.926 0.342 2.924 0.1382 0.4249 0.3381 578HEX C5 2267 1.059 0.269 2.905 0.1013 0.4022 0.1583 578HEX C6 2268 1.152 0.353 2.817 -0.4975 0.4727 -0.4107 579HEX C1 2269 0.748 1.535 2.724 0.4882 0.5725 -0.5013 579HEX C2 2270 0.806 1.653 2.803 0.6193 -0.1230 0.4523 579HEX C3 2271 0.738 1.653 2.940 -0.0565 -0.2517 0.1221 579HEX C4 2272 0.810 1.766 3.015 1.3670 -0.6440 -0.6196 579HEX C5 2273 0.779 1.761 0.149 0.7074 -0.1740 -0.7395 579HEX C6 2274 0.843 1.877 0.225 0.0354 -0.2820 0.0140 580HEX C1 2275 4.903 0.910 2.334 0.0880 -0.3234 0.0931 580HEX C2 2276 5.036 0.973 2.293 0.1358 -0.2024 0.4326 580HEX C3 2277 5.094 1.040 2.418 -0.2345 0.1931 0.3938 580HEX C4 2278 5.221 1.116 2.378 -0.2068 -0.0603 -0.0077 580HEX C5 2279 5.348 1.036 2.408 -0.1057 -0.0340 -0.3659 580HEX C6 2280 5.472 1.126 2.407 -0.3722 0.3330 -0.6395 581HEX C1 2281 1.322 1.275 0.854 -0.4999 -0.0777 -0.0556 581HEX C2 2282 1.195 1.331 0.917 -0.3660 0.2450 -0.0687 581HEX C3 2283 1.122 1.201 0.953 0.0001 0.0808 0.0842 581HEX C4 2284 0.982 1.219 1.011 -0.1295 -0.4306 -0.0697 581HEX C5 2285 0.873 1.279 0.920 -0.3222 -0.7031 -0.0207 581HEX C6 2286 0.748 1.306 1.004 -0.1713 -0.0026 -0.0112 582HEX C1 2287 1.321 1.575 1.186 0.6804 0.0552 -0.2451 582HEX C2 2288 1.207 1.573 1.288 0.4211 -0.3293 -0.5418 582HEX C3 2289 1.071 1.603 1.224 0.0684 -0.3881 0.1801 582HEX C4 2290 0.956 1.590 1.325 0.1495 -0.5014 0.2577 582HEX C5 2291 0.816 1.569 1.267 -0.0521 0.0845 0.5243 582HEX C6 2292 0.719 1.534 1.379 -0.4163 -0.1097 0.1516 583HEX C1 2293 5.136 0.849 1.795 -0.9128 -0.4696 0.0368 583HEX C2 2294 5.216 0.737 1.728 0.0865 0.3279 -0.1151 583HEX C3 2295 5.242 0.751 1.577 0.2772 0.2821 -0.0876 583HEX C4 2296 5.329 0.872 1.544 0.1707 0.4245 0.1464 583HEX C5 2297 5.475 0.856 1.584 0.2152 -0.0515 -0.1875 583HEX C6 2298 5.566 0.960 1.517 0.3517 -0.0386 0.0157 584HEX C1 2299 5.955 1.126 2.354 0.3508 0.4247 -0.3590 584HEX C2 2300 5.858 1.202 2.444 -0.0307 -0.4581 -0.0073 584HEX C3 2301 5.916 1.257 2.575 -0.1725 -0.1495 -0.0733 584HEX C4 2302 5.818 1.349 2.647 0.0768 0.1061 -0.0570 584HEX C5 2303 5.887 1.418 2.765 -0.0421 0.6341 -0.2947 584HEX C6 2304 5.803 1.500 2.863 0.0504 0.1175 0.2196 585HEX C1 2305 4.281 0.149 0.182 0.0345 0.3384 -0.4887 585HEX C2 2306 4.385 0.049 0.233 -0.4547 -0.0877 -0.3154 585HEX C3 2307 4.324 2.968 0.335 0.1646 -0.0256 0.1196 585HEX C4 2308 4.420 2.856 0.376 -0.2441 -0.3480 0.2059 585HEX C5 2309 4.561 2.900 0.417 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1.934 -0.1408 -0.5298 -0.0388 588HEX C6 2328 3.539 0.521 2.031 0.6321 -0.2111 0.1173 589HEX C1 2329 0.020 1.990 1.123 0.0157 0.3719 0.0590 589HEX C2 2330 0.149 1.995 1.206 -0.2168 -0.1540 0.4597 589HEX C3 2331 0.158 2.132 1.274 0.1576 -0.1722 0.4489 589HEX C4 2332 0.065 2.134 1.396 -0.2366 -0.0763 0.1509 589HEX C5 2333 0.088 2.258 1.483 -0.2341 -0.0556 0.1207 589HEX C6 2334 6.012 2.283 1.589 -0.4356 0.0462 -0.1065 590HEX C1 2335 0.850 1.234 0.518 -0.2948 -0.0966 0.5122 590HEX C2 2336 0.887 1.382 0.513 -0.1635 -0.1303 0.4728 590HEX C3 2337 1.040 1.389 0.522 -0.1280 -0.1604 -0.1175 590HEX C4 2338 1.091 1.531 0.495 0.1062 -0.2314 -0.0428 590HEX C5 2339 1.107 1.573 0.349 0.8213 -0.2814 0.0150 590HEX C6 2340 1.185 1.703 0.333 -0.2172 0.3870 0.2763 591HEX C1 2341 0.829 0.179 0.895 0.0595 0.2359 -0.0923 591HEX C2 2342 0.926 0.079 0.832 -0.2815 -0.2337 0.1218 591HEX C3 2343 0.879 0.004 0.707 -0.7731 -0.0627 0.1988 591HEX C4 2344 0.808 0.079 0.595 -0.2748 -0.1611 -0.1880 591HEX C5 2345 0.773 3.014 0.470 0.1932 -0.2119 -0.2894 591HEX C6 2346 0.686 0.081 0.375 0.5449 0.4702 -0.0264 592HEX C1 2347 4.617 0.511 1.331 0.3649 -0.2609 -0.1524 592HEX C2 2348 4.733 0.517 1.430 0.0137 0.3094 0.2299 592HEX C3 2349 4.706 0.495 1.579 -0.1644 -0.2914 0.1158 592HEX C4 2350 4.691 0.345 1.605 0.9399 -0.4398 -0.0479 592HEX C5 2351 4.621 0.306 1.735 -0.1480 -0.3829 -0.6001 592HEX C6 2352 4.608 0.157 1.769 -0.2012 -0.2666 -0.1023 593HEX C1 2353 0.401 2.628 0.694 0.2525 -0.1774 0.2938 593HEX C2 2354 0.440 2.482 0.716 0.0429 -0.3169 -0.2410 593HEX C3 2355 0.585 2.444 0.684 0.1015 -0.1158 -0.2143 593HEX C4 2356 0.687 2.538 0.749 0.2775 -0.2268 -0.3304 593HEX C5 2357 0.731 2.492 0.888 -0.2526 -0.2532 -0.1681 593HEX C6 2358 0.797 2.609 0.961 0.4336 -0.6473 -0.1487 594HEX C1 2359 3.681 2.415 2.264 0.0319 0.2100 0.0542 594HEX C2 2360 3.691 2.318 2.382 -0.3754 0.1961 0.0775 594HEX C3 2361 3.780 2.370 2.495 -0.3435 0.1483 0.0742 594HEX C4 2362 3.778 2.274 2.614 -0.1348 0.2637 0.1717 594HEX C5 2363 3.876 2.296 2.729 0.1862 0.3699 -0.1200 594HEX C6 2364 4.021 2.296 2.681 0.1588 0.1742 -0.2005 595HEX C1 2365 4.105 2.623 2.287 -0.2282 0.1959 -0.1487 595HEX C2 2366 4.054 2.672 2.423 -0.5495 -0.9125 0.1433 595HEX C3 2367 3.937 2.770 2.415 0.2622 0.0383 -0.3954 595HEX C4 2368 3.896 2.850 2.539 0.1472 -0.4988 -0.0805 595HEX C5 2369 3.756 2.910 2.518 0.2320 -0.3615 -0.2644 595HEX C6 2370 3.755 0.028 2.443 -0.5691 -0.1972 0.0303 596HEX C1 2371 0.318 0.402 1.212 0.0504 -0.0485 -0.4365 596HEX C2 2372 0.397 0.333 1.101 0.4082 0.6474 -0.6237 596HEX C3 2373 0.333 0.205 1.047 -0.1829 0.4618 0.4908 596HEX C4 2374 0.431 0.128 0.958 -0.5013 0.3315 0.2500 596HEX C5 2375 0.378 3.004 0.922 0.3822 -0.0489 0.3962 596HEX C6 2376 0.482 2.954 0.822 -0.2996 -0.5826 -0.0534 597HEX C1 2377 0.323 0.735 0.710 0.1599 0.0950 -0.4665 597HEX C2 2378 0.262 0.596 0.689 0.3663 -0.1411 0.4294 597HEX C3 2379 0.348 0.480 0.738 0.1047 -0.4519 0.1553 597HEX C4 2380 0.478 0.452 0.662 0.1309 -0.1867 0.1028 597HEX C5 2381 0.447 0.397 0.523 0.1706 -0.4938 0.2151 597HEX C6 2382 0.391 0.254 0.523 0.1680 -0.4929 0.4776 598HEX C1 2383 5.058 1.305 0.374 0.1433 0.0151 -0.4268 598HEX C2 2384 5.185 1.246 0.436 -0.0116 -0.0940 -0.2116 598HEX C3 2385 5.190 1.094 0.428 -0.3159 -0.0982 -0.3214 598HEX C4 2386 5.218 1.051 0.283 -0.6546 0.0968 -0.4461 598HEX C5 2387 5.237 0.899 0.283 -0.2191 0.1491 0.0208 598HEX C6 2388 5.273 0.855 0.141 0.5091 0.3752 0.1272 599HEX C1 2389 5.036 1.745 1.621 0.1824 0.1464 0.6535 599HEX C2 2390 5.012 1.896 1.615 -0.1116 0.0710 -0.1702 599HEX C3 2391 4.960 1.950 1.482 0.0335 0.2633 -0.1487 599HEX C4 2392 4.838 1.877 1.425 -0.0389 0.3653 -0.1242 599HEX C5 2393 4.772 1.949 1.308 -0.4282 0.1613 -0.0308 599HEX C6 2394 4.843 1.993 1.181 0.1125 -0.8900 -0.0945 600HEX C1 2395 0.555 0.739 1.118 -0.1747 0.0373 0.0855 600HEX C2 2396 0.661 0.635 1.081 0.7056 0.6710 0.7568 600HEX C3 2397 0.692 0.642 0.931 0.5859 0.3923 0.7174 600HEX C4 2398 0.724 0.787 0.894 0.1927 0.2717 -0.1093 600HEX C5 2399 0.766 0.797 0.747 0.3087 -0.4342 -0.1259 600HEX C6 2400 0.788 0.943 0.706 0.1066 -0.2818 0.3055 6.03066 3.01533 3.01533 regressiontests-2026.2/complex/nbnxn-ljpme-geometric/grompp.mdp000066400000000000000000000252471510733302300247400ustar00rootroot00000000000000; ; File 'mdout.mdp' was generated ; By user: mark (1302) ; On host: amd2 ; At date: Thu Feb 6 17:54:09 2014 ; ; VARIOUS PREPROCESSING OPTIONS ; Preprocessor information: use cpp syntax. ; e.g.: -I/home/joe/doe -I/home/mary/roe include = ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0 dt = 0.002 nsteps = 20 ; For exact run continuation or redoing part of a run init_step = 0 ; Part index is updated automatically on checkpointing (keeps files separate) simulation-part = 1 ; mode for center of mass motion removal comm-mode = linear ; number of steps for center of mass motion removal nstcomm = 20 ; group(s) for center of mass motion removal comm-grps = ; LANGEVIN DYNAMICS OPTIONS ; Friction coefficient (amu/ps) and random seed bd-fric = 0 ld-seed = 1993 ; ENERGY MINIMIZATION OPTIONS ; Force tolerance and initial step-size emtol = 10 emstep = 0.01 ; Max number of iterations in relax-shells niter = 20 ; Step size (ps^2) for minimization of flexible constraints fcstep = 0 ; Frequency of steepest descents steps when doing CG nstcgsteep = 1000 nbfgscorr = 10 ; TEST PARTICLE INSERTION OPTIONS rtpi = 0.05 ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 20 nstvout = 20 nstfout = 20 ; Output frequency for energies to log file and energy file nstlog = 20 nstcalcenergy = 20 nstenergy = 20 ; Output frequency and precision for .xtc file nstxout-compressed = 0 compressed-x-precision = 1000 ; This selects the subset of atoms for the compressed ; trajectory file. You can select multiple groups. By ; default, all atoms will be written. compressed-x-grps = ; Selection of energy groups energygrps = ; NEIGHBORSEARCHING PARAMETERS ; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups) cutoff-scheme = Verlet ; nblist update frequency nstlist = 10 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz, no, xy pbc = xyz periodic-molecules = no ; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom, ; a value of -1 means: use rlist verlet-buffer-tolerance = 0.005 ; Allowed error in the average pressure due to the Verlet buffer for LJ interactions verlet-buffer-pressure-tolerance = -1 ; nblist cut-off rlist = 1.0 ; long-range cut-off for switched potentials rlistlong = -1 nstcalclr = -1 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = PME coulomb-modifier = Potential-shift-Verlet rcoulomb-switch = 0 rcoulomb = 1.0 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon-rf = 0 ; Method for doing Van der Waals vdw-type = PME vdw-modifier = Potential-shift-Verlet ; cut-off lengths rvdw-switch = 0 rvdw = 1.0 ; Apply long range dispersion corrections for Energy and Pressure DispCorr = EnerPres ; Extension of the potential lookup tables beyond the cut-off table-extension = 1 ; Separate tables between energy group pairs energygrp-table = ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.12 ; FFT grid size, when a value is 0 fourierspacing will be used fourier_nx = 0 fourier_ny = 0 fourier_nz = 0 ; EWALD/PME/PPPM parameters pme_order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald_geometry = 3d epsilon_surface = 0 optimize_fft = no ; IMPLICIT SOLVENT ALGORITHM implicit-solvent = No ; GENERALIZED BORN ELECTROSTATICS ; Algorithm for calculating Born radii gb-algorithm = Still ; Frequency of calculating the Born radii inside rlist nstgbradii = 1 ; Cutoff for Born radii calculation; the contribution from atoms ; between rlist and rgbradii is updated every nstlist steps rgbradii = 1 ; Dielectric coefficient of the implicit solvent gb-epsilon-solvent = 80 ; Salt concentration in M for Generalized Born models gb-saltconc = 0 ; Scaling factors used in the OBC GB model. Default values are OBC(II) gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA ; The value -1 will set default value for Still/HCT/OBC GB-models. sa-surface-tension = -1 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling Tcoupl = v-rescale nsttcouple = 10 nh-chain-length = 10 print-nose-hoover-chain-variables = no ; Groups to couple separately tc-grps = System ; Time constant (ps) and reference temperature (K) tau_t = 0.5 ref_t = 298 ; pressure coupling pcoupl = No Pcoupltype = isotropic nstpcouple = -1 ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 2.0 compressibility = 4.5e-5 ref_p = 1.0 ; Scaling of reference coordinates, No, All or COM refcoord-scaling = No ; Optimization of QM subsystem bOPT = bTS = ; SIMULATED ANNEALING ; Type of annealing for each temperature group (no/single/periodic) annealing = ; Number of time points to use for specifying annealing in each group annealing-npoints = ; List of times at the annealing points for each group annealing-time = ; Temp. at each annealing point, for each group. annealing-temp = ; GENERATE VELOCITIES FOR STARTUP RUN gen-vel = no gen-temp = 300 gen-seed = 173529 ; OPTIONS FOR BONDS constraints = all-bonds ; Type of constraint algorithm constraint-algorithm = Lincs ; Do not constrain the start configuration continuation = no ; Use successive overrelaxation to reduce the number of shake iterations Shake-SOR = no ; Relative tolerance of shake shake-tol = 1e-04 ; Highest order in the expansion of the constraint coupling matrix lincs-order = 4 ; Number of iterations in the final step of LINCS. 1 is fine for ; normal simulations, but use 2 to conserve energy in NVE runs. ; For energy minimization with constraints it should be 4 to 8. lincs-iter = 1 ; Lincs will write a warning to the stderr if in one step a bond ; rotates over more degrees than lincs-warnangle = 30 ; Convert harmonic bonds to morse potentials morse = no ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp-excl = ; WALLS ; Number of walls, type, atom types, densities and box-z scale factor for Ewald nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype = wall-density = wall-ewald-zfac = 3 ; COM PULLING ; Pull type: no, umbrella, constraint or constant-force pull = no ; ENFORCED ROTATION ; Enforced rotation: No or Yes rotation = no ; NMR refinement stuff ; Distance restraints type: No, Simple or Ensemble disre = No ; Force weighting of pairs in one distance restraint: Conservative or Equal disre-weighting = Conservative ; Use sqrt of the time averaged times the instantaneous violation disre-mixed = no disre-fc = 1000 disre-tau = 0 ; Output frequency for pair distances to energy file nstdisreout = 100 ; Orientation restraints: No or Yes orire = no ; Orientation restraints force constant and tau for time averaging orire-fc = 0 orire-tau = 0 orire-fitgrp = ; Output frequency for trace(SD) and S to energy file nstorireout = 100 ; Free energy variables free-energy = no couple-moltype = couple-lambda0 = vdw-q couple-lambda1 = vdw-q couple-intramol = no init-lambda = -1 init-lambda-state = 0 delta-lambda = 0 nstdhdl = 100 fep-lambdas = mass-lambdas = coul-lambdas = vdw-lambdas = bonded-lambdas = restraint-lambdas = temperature-lambdas = calc-lambda-neighbors = 1 init-lambda-weights = dhdl-print-energy = no sc-alpha = 0 sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 ; Non-equilibrium MD stuff acc-grps = accelerate = freezegrps = freezedim = cos-acceleration = 0 deform = ; simulated tempering variables simulated-tempering = no simulated-tempering-scaling = geometric sim-temp-low = 300 sim-temp-high = 300 ; Electric fields ; Format is number of terms (int) and for all terms an amplitude (real) ; and a phase angle (real) E-x = E-xt = E-y = E-yt = E-z = E-zt = ; Ion/water position swapping for computational electrophysiology setups ; Swap positions along direction: no, X, Y, Z swapcoords = no ; AdResS parameters adress = no ; User defined thingies user1-grps = user2-grps = userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 regressiontests-2026.2/complex/nbnxn-ljpme-geometric/reference_d.edr000066400000000000000000000032241510733302300256560ustar00rootroot00000000000000&&G96AnglekJ/mol Proper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol LJ recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPres. DCbarPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-System_ R?`bM&@H*J@F\<zA`w@қgZ4r!@hJ ~9jv@ZoH\>9k#Sf9k#Sf@rzU)G@ą*yqo?F"myqog@BȌeK ?F"leDL@E:y@nR%@C\@nR(xHk@Y%dv#@C\@Y%dv=@p.@yQ@rzU)?_ R?zG{?`bM&@JTk@`( X{l-@A1Q̔@d8qyEu<32@$#3*5M9U@rpAs@7т!tz;n?LatzE@uY@yVn?La@yX@{(x卆_{@g}@e> ێ@g}@r{:@e> ێ{:o@4 @eb@rp?regressiontests-2026.2/complex/nbnxn-ljpme-geometric/reference_d.log000066400000000000000000000632341510733302300256740ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2022-beta1-dev-20211123-c831d37c81 (double precision) (-: GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Oliver Fleetwood Gaurav Garg Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2022-beta1-dev-20211123-c831d37c81 (double precision) Executable: /home/mabraham/git/review/build-cmake-gcc-double-reference/install/bin/gmx_d Data prefix: /home/mabraham/git/review/build-cmake-gcc-double-reference/install Working dir: /home/mabraham/git/regressiontests/complex/nbnxn-ljpme-geometric Process ID: 237086 Command line: gmx_d mdrun -notunepme GROMACS version: 2022-beta1-dev-20211123-c831d37c81 GIT SHA1 hash: c831d37c8148f0af60cbc03ed7e35b7f5a20a9ae Precision: double Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: hwloc-2.1.0 Tracing support: disabled C compiler: /usr/bin/gcc-7 GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/g++-7 GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-10750H CPU @ 2.60GHz Family: 6 Model: 165 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Full, with devices Sockets, cores, and logical processors: Socket 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] Numa nodes: Node 0 (16515796992 bytes mem): 0 6 1 7 2 8 3 9 4 10 5 11 Latency: 0 0 1.00 Caches: L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L2: 262144 bytes, linesize 64 bytes, assoc. 4, shared 2 ways L3: 12582912 bytes, linesize 64 bytes, assoc. 16, shared 12 ways PCI devices: 0000:01:00.0 Id: 10de:1f95 Class: 0x0302 Numa: 0 0000:00:02.0 Id: 8086:9bc4 Class: 0x0300 Numa: 0 0000:00:14.3 Id: 8086:06f0 Class: 0x0280 Numa: 0 0000:6d:00.0 Id: 1344:5405 Class: 0x0108 Numa: 0 Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 20 bd-fric = 0 ld-seed = 1993 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 20 nstcalcenergy = 20 nstenergy = 20 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1 epsilon-r = 1 epsilon-rf = inf vdw-type = PME vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1 DispCorr = EnerPres table-extension = 1 fourierspacing = 0.12 fourier-nx = 52 fourier-ny = 28 fourier-nz = 28 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 2 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 4997 ref-t: 298 tau-t: 0.5 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 100, rlist from 1 to 1.012 When checking whether update groups are usable: At least one moleculetype does not conform to the requirements for using update groups Initializing Domain Decomposition on 1 ranks Dynamic load balancing: auto Minimum cell size due to atom displacement: 0.657 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.406 nm, LJ-14, atoms 1382 1385 multi-body bonded interactions: 0.406 nm, Proper Dih., atoms 1382 1385 Minimum cell size due to bonded interactions: 0.447 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.765 nm Estimated maximum distance required for P-LINCS: 0.765 nm This distance will limit the DD cell size, you can override this with -rcon Using 0 separate PME ranks because: there are too few total ranks for efficient splitting Optimizing the DD grid for 1 cells with a minimum initial size of 0.765 nm The maximum allowed number of cells is: X 7 Y 3 Z 3 Domain decomposition grid 1 x 1 x 1, separate PME ranks 0 PME domain decomposition: 1 x 1 x 1 The initial number of communication pulses is: The initial domain decomposition cell size is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 1.012 nm two-body bonded interactions (-rdd) 1.012 nm multi-body bonded interactions (-rdd) 1.012 nm atoms separated by up to 5 constraints (-rcon) 3.015 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: The minimum size for domain decomposition cells is 1.012 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 1.012 nm two-body bonded interactions (-rdd) 1.012 nm multi-body bonded interactions (-rdd) 1.012 nm atoms separated by up to 5 constraints (-rcon) 1.012 nm NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Will do PME sum in reciprocal space for LJ dispersion interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.298423 nm for LJ Ewald Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.320163 nm for Ewald Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e-03, Ewald -1.000e-05 Initialized non-bonded Ewald tables, spacing: 9.33e-04 size: 1073 Using shifted Lennard-Jones, switch between 0 and 1 nm Generated table with 4024 data points for 1-4 COUL. Tabscale = 2000 points/nm Generated table with 4024 data points for 1-4 LJ6. Tabscale = 2000 points/nm Generated table with 4024 data points for 1-4 LJ12. Tabscale = 2000 points/nm Long Range LJ corr.: 0.0000e+00 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a 4x4 pair-list setup: updated every 100 steps, buffer 0.012 nm, rlist 1.012 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: updated every 100 steps, buffer 0.185 nm, rlist 1.185 nm Removing pbc first time Linking all bonded interactions to atoms Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 1000 There are constraints between atoms in different decomposition domains, will communicate selected coordinates each lincs iteration ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 2400 Atoms Atom distribution over 1 domains: av 2400 stddev 0 min 2400 max 2400 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 296.115 K Started mdrun on rank 0 Tue Nov 23 15:06:35 2021 Step Time 0 0.00000 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.04220e+03 9.36795e+02 -4.20086e+02 0.00000e+00 8.20515e+03 Disper. corr. Coulomb (SR) Coul. recip. LJ recip. Potential 0.00000e+00 -2.14488e+04 1.96175e+02 -1.12694e+04 -2.27580e+04 Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar) 6.14235e+03 -1.66157e+04 -1.66157e+04 2.95680e+02 -0.00000e+00 Pressure (bar) Constr. rmsd -4.78282e+01 0.00000e+00 Step Time 20 0.04000 Writing checkpoint, step 20 at Tue Nov 23 15:06:36 2021 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03182e+03 9.27672e+02 -4.33339e+02 0.00000e+00 8.18073e+03 Disper. corr. Coulomb (SR) Coul. recip. LJ recip. Potential 0.00000e+00 -2.13693e+04 1.64507e+02 -1.12709e+04 -2.27688e+04 Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar) 6.18014e+03 -1.65887e+04 -1.66141e+04 2.97499e+02 -0.00000e+00 Pressure (bar) Constr. rmsd -3.54578e+01 0.00000e+00 Energy conservation over simulation part #1 of length 0.04 ns, time 0 to 0.04 ns Conserved energy drift: 1.62e-02 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03701e+03 9.32233e+02 -4.26713e+02 0.00000e+00 8.19294e+03 Disper. corr. Coulomb (SR) Coul. recip. LJ recip. Potential 0.00000e+00 -2.14090e+04 1.80341e+02 -1.12702e+04 -2.27634e+04 Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar) 6.16125e+03 -1.66022e+04 -1.66149e+04 2.96589e+02 0.00000e+00 Pressure (bar) Constr. rmsd -4.16430e+01 0.00000e+00 Total Virial (kJ/mol) 2.44436e+03 -3.67654e+02 -1.20324e+02 -3.67654e+02 2.11855e+03 2.89099e+02 -1.20324e+02 2.89099e+02 1.80460e+03 Pressure (bar) -2.12205e+02 2.18633e+02 1.04016e+02 2.18633e+02 -4.94701e+01 -1.73647e+02 1.04016e+02 -1.73647e+02 1.36746e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.421448 3.793 0.3 NxN QSTab Elec. + LJ [F] 4.021160 309.629 24.1 NxN QSTab Elec. + LJ [V&F] 0.423280 38.942 3.0 NxN LJ [F] 3.902448 269.269 21.0 NxN LJ [V&F] 0.410784 31.220 2.4 NxN QSTab Elec. [F] 3.521384 119.727 9.3 NxN QSTab Elec. [V&F] 0.370672 15.198 1.2 1,4 nonbonded interactions 0.012600 1.134 0.1 Calc Weights 0.151200 5.443 0.4 Spread Q Bspline 6.451200 12.902 1.0 Gather F Bspline 6.451200 38.707 3.0 3D-FFT 52.446912 419.575 32.7 Solve PME 0.061152 3.914 0.3 Reset In Box 0.002400 0.007 0.0 CG-CoM 0.004800 0.014 0.0 Angles 0.016800 2.822 0.2 Propers 0.012600 2.885 0.2 Virial 0.004890 0.088 0.0 Stop-CM 0.007200 0.072 0.0 Calc-Ekin 0.014400 0.389 0.0 Lincs 0.023000 1.380 0.1 Lincs-Mat 0.220800 0.883 0.1 Constraint-V 0.070400 0.634 0.0 Constraint-Vir 0.004400 0.106 0.0 Settle 0.009200 3.404 0.3 ----------------------------------------------------------------------------- Total 1282.138 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for LINCS: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.012 0.031 0.8 Neighbor search 1 1 1 0.034 0.089 2.3 Force 1 1 21 0.872 2.259 57.5 PME mesh 1 1 21 0.518 1.344 34.2 NB X/F buffer ops. 1 1 41 0.002 0.004 0.1 Write traj. 1 1 2 0.017 0.044 1.1 Update 1 1 21 0.005 0.012 0.3 Constraints 1 1 23 0.057 0.146 3.7 Rest 0.000 0.001 0.0 ----------------------------------------------------------------------------- Total 1.516 3.930 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 42 0.039 0.100 2.6 PME gather 1 1 42 0.045 0.117 3.0 PME 3D-FFT 1 1 84 0.318 0.825 21.0 PME solve LJ 1 1 21 0.064 0.166 4.2 PME solve Elec 1 1 21 0.052 0.134 3.4 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 1.516 1.516 100.0 (ns/day) (hour/ns) Performance: 2.393 10.028 Finished mdrun on rank 0 Tue Nov 23 15:06:36 2021 regressiontests-2026.2/complex/nbnxn-ljpme-geometric/reference_d.tpr000066400000000000000000003544701510733302300257250ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release `س@eU.s@eU.s@eU.sIOOMOAOEOWNNTNLNRNZNECCH0CH1CH2CH3CH4CH2rCR1HCHDUMSCU1+CU2+FEZN2+MG2+CA2+PARFCLBRCMetOMetNA+CL-CChlCLChlHChlSDmsoCDmsoODmsoCCl4CLCl4FTFECTFECHTFEOTFECUreaOUreaNUreaSIMNH3MWSOLHW1HW2HexaneHEXC1C2C3C4C5C6 water+hexaneSystemWater non-WaterOtherrestC%%%%%%%%%%%%%%%%@ !!>@(??ep#w>v<?t">ay?r>-ӂ?t">ay?f">9+?Z^9}>]?r>-ӂ?Z^9}>]?~3 ?Ȕj ??<@<@@zG@zG?wMP>n !.?wMP>n !.?sYFޯ>㚸?sYFޯ>㚸?Õ$/?Õ$/8@/[W> @/[W> ? ěT? ? ěT? ? ěT? ? ěT? 9:8   ;@.R@.R@, @, @, @, @, @, @, @, @.R@.R=>?@AB<    `DE8FG<H?lC?9XbM?bM?XbM?o?O;dZ?tj? 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~,Qw,hv+x@\6@AB(Y@UFvR9ٿk-7C4[Oa@m^g\@\˸vC|,zJRy@G@~ &r@^ǵ,@p+ d3@qBP@<)@ov֢\SF#;il qej{k06@h@[fn{qh.Z@;?H[@W]HeVza@_X엊7JbO}@h&:\M.:j:;S!n&mOU@q,JR/ L@vm[@FvqkƋrkyregressiontests-2026.2/complex/nbnxn-ljpme-geometric/reference_d.warn000066400000000000000000000015201510733302300260500ustar00rootroot00000000000000WARNING 1 [file topol.top, line 51]: The GROMOS force fields have been parametrized with a physically incorrect multiple-time-stepping scheme for a twin-range cut-off. When used with a single-range cut-off (or a correct Trotter multiple-time-stepping scheme), physical properties, such as the density, might differ from the intended values. Since there are researchers actively working on validating GROMOS with modern integrators we have not yet removed the GROMOS force fields, but you should be aware of these issues and check if molecules in your system are affected before proceeding. Further information is available at https://gitlab.com/gromacs/gromacs/-/issues/2884, and a longer explanation of our decision to remove physically incorrect algorithms can be found at https://doi.org/10.26434/chemrxiv.11474583.v1 . regressiontests-2026.2/complex/nbnxn-ljpme-geometric/reference_s.edr000066400000000000000000000025341510733302300257000ustar00rootroot00000000000000&&G96AnglekJ/mol Proper Dih.kJ/molLJ-14kJ/mol Coulomb-14kJ/molLJ (SR)kJ/mol Disper. corr.kJ/mol Coulomb (SR)kJ/mol Coul. recip.kJ/mol LJ recip.kJ/mol PotentialkJ/mol Kinetic En.kJ/mol Total EnergykJ/mol Conserved En.kJ/mol TemperatureKPres. DCbarPressurebar Constr. rmsdVir-XXkJ/molVir-XYkJ/molVir-XZkJ/molVir-YXkJ/molVir-YYkJ/molVir-YZkJ/molVir-ZXkJ/molVir-ZYkJ/molVir-ZZkJ/molPres-XXbarPres-XYbarPres-XZbarPres-YXbarPres-YYbarPres-YZbarPres-ZXbarPres-ZYbarPres-ZZbar #Surf*SurfTenbar nmT-SystemK Lamb-SystemЕR?`bM&`DFRDj2 F4Ƨ~CD, 0ƱYEƁΤƁΤC?EѴ?Z*ΤE%T-=?Pz-ADXkCuyBk]Cu\uBl|BBqkCDC?ЕR?zG{?`bM&`DDg/ثEƦlC$E0ƱE!-ƁƁˍCڀ}E)ã,qã|DxD< Sq.D< E=|C?+C)HC?8xCrC)i@{C+1C?regressiontests-2026.2/complex/nbnxn-ljpme-geometric/reference_s.log000066400000000000000000000617561510733302300257220ustar00rootroot00000000000000 :-) GROMACS - gmx mdrun, 2022-beta1-dev-20211123-c831d37c81 (-: GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Oliver Fleetwood Gaurav Garg Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2022-beta1-dev-20211123-c831d37c81 Executable: /home/mabraham/git/review/build-cmake-gcc-reference/install/bin/gmx Data prefix: /home/mabraham/git/review/build-cmake-gcc-reference/install Working dir: /home/mabraham/git/regressiontests/complex/nbnxn-ljpme-geometric Process ID: 249088 Command line: gmx mdrun -notunepme GROMACS version: 2022-beta1-dev-20211123-c831d37c81 GIT SHA1 hash: c831d37c8148f0af60cbc03ed7e35b7f5a20a9ae Precision: mixed Memory model: 64 bit MPI library: none OpenMP support: disabled GPU support: disabled SIMD instructions: NONE CPU FFT library: fftpack (built-in) GPU FFT library: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/gcc-7 GNU 7.5.0 C compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wundef -Wno-missing-field-initializers -O0 -g C++ compiler: /usr/bin/g++-7 GNU 7.5.0 C++ compiler flags: -pthread -Wno-unknown-pragmas -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wundef -Wno-missing-field-initializers -O0 -g Running on 1 node with total 6 cores, 12 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-10750H CPU @ 2.60GHz Family: 6 Model: 165 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Sockets, cores, and logical processors: Socket 0: [ 0 6] [ 1 7] [ 2 8] [ 3 9] [ 4 10] [ 5 11] Highest SIMD level supported by all nodes in run: AVX2_256 SIMD instructions selected at compile time: None This program was compiled for different hardware than you are running on, which could influence performance. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 20 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 20 bd-fric = 0 ld-seed = 1993 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 20 nstvout = 20 nstfout = 20 nstlog = 20 nstcalcenergy = 20 nstenergy = 20 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1 epsilon-r = 1 epsilon-rf = inf vdw-type = PME vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1 DispCorr = EnerPres table-extension = 1 fourierspacing = 0.12 fourier-nx = 52 fourier-ny = 28 fourier-nz = 28 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 2 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 4997 ref-t: 298 tau-t: 0.5 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 100, rlist from 1 to 1.012 When checking whether update groups are usable: At least one moleculetype does not conform to the requirements for using update groups Initializing Domain Decomposition on 1 ranks Dynamic load balancing: auto Minimum cell size due to atom displacement: 0.657 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.406 nm, LJ-14, atoms 1382 1385 multi-body bonded interactions: 0.406 nm, Proper Dih., atoms 1382 1385 Minimum cell size due to bonded interactions: 0.447 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.765 nm Estimated maximum distance required for P-LINCS: 0.765 nm This distance will limit the DD cell size, you can override this with -rcon Using 0 separate PME ranks because: there are too few total ranks for efficient splitting Optimizing the DD grid for 1 cells with a minimum initial size of 0.765 nm The maximum allowed number of cells is: X 7 Y 3 Z 3 Domain decomposition grid 1 x 1 x 1, separate PME ranks 0 PME domain decomposition: 1 x 1 x 1 The initial number of communication pulses is: The initial domain decomposition cell size is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 1.012 nm two-body bonded interactions (-rdd) 1.012 nm multi-body bonded interactions (-rdd) 1.012 nm atoms separated by up to 5 constraints (-rcon) 3.015 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: The minimum size for domain decomposition cells is 1.012 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 1.012 nm two-body bonded interactions (-rdd) 1.012 nm multi-body bonded interactions (-rdd) 1.012 nm atoms separated by up to 5 constraints (-rcon) 1.012 nm NOTE: GROMACS was compiled without OpenMP and (thread-)MPI support, can only use a single CPU core Pinning threads with an auto-selected logical core stride of 2 System total charge: 0.000 Will do PME sum in reciprocal space for LJ dispersion interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.298423 nm for LJ Ewald Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.320163 nm for Ewald Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e-03, Ewald -1.000e-05 Initialized non-bonded Ewald tables, spacing: 9.33e-04 size: 1073 Using shifted Lennard-Jones, switch between 0 and 1 nm Generated table with 1006 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1006 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1006 data points for 1-4 LJ12. Tabscale = 500 points/nm Long Range LJ corr.: 0.0000e+00 Using plain C 4x4 nonbonded short-range kernels WARNING: Using the slow plain C kernels. This should not happen during routine usage on supported platforms. Using a 4x4 pair-list setup: updated every 100 steps, buffer 0.012 nm, rlist 1.012 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: updated every 100 steps, buffer 0.185 nm, rlist 1.185 nm Removing pbc first time Linking all bonded interactions to atoms Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 1000 There are constraints between atoms in different decomposition domains, will communicate selected coordinates each lincs iteration ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 2400 Atoms Atom distribution over 1 domains: av 2400 stddev 0 min 2400 max 2400 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 296.116 K Started mdrun on rank 0 Tue Nov 23 15:49:50 2021 Step Time 0 0.00000 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.04220e+03 9.36795e+02 -4.20086e+02 0.00000e+00 8.20523e+03 Disper. corr. Coulomb (SR) Coul. recip. LJ recip. Potential 0.00000e+00 -2.14487e+04 1.96172e+02 -1.12692e+04 -2.27577e+04 Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar) 6.14235e+03 -1.66153e+04 -1.66153e+04 2.95680e+02 -0.00000e+00 Pressure (bar) Constr. rmsd -4.77771e+01 0.00000e+00 Step Time 20 0.04000 Writing checkpoint, step 20 at Tue Nov 23 15:49:52 2021 Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03181e+03 9.27675e+02 -4.33340e+02 0.00000e+00 8.18081e+03 Disper. corr. Coulomb (SR) Coul. recip. LJ recip. Potential 0.00000e+00 -2.13692e+04 1.64505e+02 -1.12707e+04 -2.27685e+04 Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar) 6.18015e+03 -1.65883e+04 -1.66138e+04 2.97499e+02 -0.00000e+00 Pressure (bar) Constr. rmsd -3.56909e+01 0.00000e+00 Energy conservation over simulation part #1 of length 0.04 ns, time 0 to 0.04 ns Conserved energy drift: 1.61e-02 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 21 steps using 2 frames Energies (kJ/mol) G96Angle Proper Dih. LJ-14 Coulomb-14 LJ (SR) 1.03701e+03 9.32235e+02 -4.26713e+02 0.00000e+00 8.19302e+03 Disper. corr. Coulomb (SR) Coul. recip. LJ recip. Potential 0.00000e+00 -2.14090e+04 1.80339e+02 -1.12700e+04 -2.27631e+04 Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar) 6.16125e+03 -1.66018e+04 -1.66145e+04 2.96589e+02 0.00000e+00 Pressure (bar) Constr. rmsd -4.17340e+01 0.00000e+00 Total Virial (kJ/mol) 2.44456e+03 -3.67558e+02 -1.20524e+02 -3.67586e+02 2.11897e+03 2.89477e+02 -1.20531e+02 2.89474e+02 1.80443e+03 Pressure (bar) -2.12329e+02 2.18573e+02 1.04137e+02 2.18590e+02 -4.97266e+01 -1.73875e+02 1.04141e+02 -1.73873e+02 1.36854e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 0.421448 3.793 0.3 NxN QSTab Elec. + LJ [F] 4.021160 309.629 24.1 NxN QSTab Elec. + LJ [V&F] 0.423280 38.942 3.0 NxN LJ [F] 3.902448 269.269 21.0 NxN LJ [V&F] 0.410784 31.220 2.4 NxN QSTab Elec. [F] 3.521384 119.727 9.3 NxN QSTab Elec. [V&F] 0.370672 15.198 1.2 1,4 nonbonded interactions 0.012600 1.134 0.1 Calc Weights 0.151200 5.443 0.4 Spread Q Bspline 6.451200 12.902 1.0 Gather F Bspline 6.451200 38.707 3.0 3D-FFT 52.446912 419.575 32.7 Solve PME 0.061152 3.914 0.3 Reset In Box 0.002400 0.007 0.0 CG-CoM 0.004800 0.014 0.0 Angles 0.016800 2.822 0.2 Propers 0.012600 2.885 0.2 Virial 0.004890 0.088 0.0 Stop-CM 0.007200 0.072 0.0 Calc-Ekin 0.014400 0.389 0.0 Lincs 0.023000 1.380 0.1 Lincs-Mat 0.220800 0.883 0.1 Constraint-V 0.070400 0.634 0.0 Constraint-Vir 0.004400 0.106 0.0 Settle 0.009200 3.404 0.3 ----------------------------------------------------------------------------- Total 1282.138 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 0.0 av. #atoms communicated per step for LINCS: 2 x 0.0 R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 1 1 1 0.009 0.024 0.6 Neighbor search 1 1 1 0.026 0.067 1.8 Force 1 1 21 0.830 2.151 57.9 PME mesh 1 1 21 0.494 1.281 34.5 NB X/F buffer ops. 1 1 41 0.002 0.004 0.1 Write traj. 1 1 2 0.013 0.034 0.9 Update 1 1 21 0.004 0.011 0.3 Constraints 1 1 23 0.054 0.139 3.7 Rest 0.001 0.003 0.1 ----------------------------------------------------------------------------- Total 1.433 3.713 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 42 0.037 0.095 2.6 PME gather 1 1 42 0.042 0.110 3.0 PME 3D-FFT 1 1 84 0.293 0.760 20.5 PME solve LJ 1 1 21 0.069 0.180 4.8 PME solve Elec 1 1 21 0.052 0.135 3.6 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 1.432 1.433 100.0 (ns/day) (hour/ns) Performance: 2.533 9.475 Finished mdrun on rank 0 Tue Nov 23 15:49:52 2021 regressiontests-2026.2/complex/nbnxn-ljpme-geometric/reference_s.tpr000066400000000000000000001723341510733302300257410ustar00rootroot00000000000000+*VERSION 2022-beta1-dev-20211123-c831d37c81release `[@+@@+@@+IOOMOAOEOWNNTNLNRNZNECCH0CH1CH2CH3CH4CH2rCR1HCHDUMSCU1+CU2+FEZN2+MG2+CA2+PARFCLBRCMetOMetNA+CL-CChlCLChlHChlSDmsoCDmsoODmsoCCl4CLCl4FTFECTFECHTFEOTFECUreaOUreaNUreaSIMNH3MWSOLHW1HW2HexaneHEXC1C2C3C4C5C6 water+hexaneSystemWater non-WaterOtherrestC%%%%%%%%%%%%%%%%@ !!>@(?;+60;_A7 ;7m;_A7 <67߆`< [7]1;7m< [7]1;8vE=>'8|D|D@p@p;n6pi;n6pi;76;76>>8AXPAXP?%>P?%>P?%>P?%>P9:8   ;Ap\Ap\A`nA`nA`nA`nA`nA`nA`nA`nAp\Ap\=>?@AB<    `DE8FG<H?;??@??V?J~? ?bN?'+@"?/?`A@!??NV@$z?#?U?}@ G?r=mh@l?I=}@?|=F@\?$?h9@;?V?c@?V?y#@.{?>`@( ?&>I@2=q?>Ǯ@?@?H?@;@#?Ǯ@ȴ?(?+@7\)??l@;??"@6@@x?@@E?~@$@?t?u?pbN@-?䛦?lD@'w??}?\j@1hs?ȓu>J@-/?E>@'?Z> Ĝ@,@?\)@'K@ƨ?(@%@-?1@"\@ x?ȴ@4I@ j?A@8@dZ?@5T?ff?̬??dZ?`??ƨ??P???P`?ա??L??{dZ?A%?F?-?=q? =? ?ۥ?K?R?V?h>tj?Ƈ+?>{m?|?O>?/@+S>@^@,?7@j@,>Q@%?K@49X??@:~??7@1#?@^>X@@r?@G@ b>K@@ p>?{@1'>9?\@;>ix?V???-?n? =??S?\?@{?C>@?l> @1?P>5??@)??=q@-?`?@,?w@ ??@#?M?|@$9X??~@>?@%>?o@Q>;??@-O?5??@+ ?y?I@3S?ƨ?@)>?%@$D>?x@,I>ؓu@&?;m@r@hs?>v@ J@?Rn@o?ff?*=q@`??"@?S?/@@j@'w@@X@(b@t@  @'\)@l?`B@m@1X?@I@7+?H@+@.{@o??K@?\?NV@Z?n?7P?˅?o>m?°!?>%??5?>ff@$@-?j@$I@.?+@n@2-??V?@C??"@X?#?%@l@ /?bN@D@ G?x@=q@33?!@!?Ĝ@ G@^?@ ?}@hs?/@C@%?r?!? ????\)??b@ƨ?V? ?p??S@M?`???~v?`?1'?n{?#S?~?tj?@-p??ԛ@0Ĝ?b?ʟ@0>H?@ ??}?R@D?\?O@ ?=q? ?D@<(@? =@>E@ j?V@5@1'@V@M?@{@p?%@ x@?p?x@^5?33?z@ b?E?@?+@@@"@@@ @ @^@"-@ ? ?V@?9X?ٙ@j? ^?ff?%?E@?У?/@O??F@@ %?S?X@+?X?R@ z?dZ??j@t>7?t@->? =@y>j@ @/?|@P@\)?&@;d@?ɺ^?z@9>&y?9X@: J=%?S@3F>F@?? 7L@bN?(>|@?n??v?<(??x?Rn?$?=q?)7L?°!@ @j?ix@!@?yX@@?w =@hs="@#"@=+@!7@n>Kƨ@%?@+@A?@#@9X?@#@/@?o?B\?V?cS?W?Q?kƨ?0 @?333=m@^5?D=D@l?2>2-? =Ƨ?M?I> I?C?> J?mO??;">?p?;m? h?\)?#o>ؓu?^5??I?bN?1'? ?1'??y?@>5?@!?9@:M@ @^5@>@?^5@"n?;?@?陚?n@???1@y??ȓu@??@"?5??`B>b?j?>F?š?ա>cS@ @;?@@@A?33@n@>?(?^?-@??-V@?;d?D@?m>ƨ@?j>P`@?ǍP>ƨ@`?$@)@:?(@%-@:H?V@' =@5T@(@97@&ff@@3F@#ƨ@+@=@" J? ?䛦???x?܋D?7L?K?#?=? 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