debian/0000775000000000000000000000000012253236036007172 5ustar debian/rules0000775000000000000000000000127012135174112010245 0ustar #!/usr/bin/make -f # -*- makefile -*- #export DH_VERBOSE=1 FC=mpif77 override_dh_auto_clean: (cd dup; if ls *.f_ > /dev/null 2>&1; then for i in *.f_; do mv $$i `echo $$i | sed s/\_$$//`; done; fi) (cd dup; if ls *.F_ > /dev/null 2>&1; then for i in *.F_; do mv $$i `echo $$i | sed s/\_$$//`; done; fi) dh_auto_clean override_dh_auto_configure: (cd dup; for i in `ls *.f *.F | grep -v dsum.F | grep -v xscal.F | grep -v xdnrm2.f | grep -v xdscal.f | grep -v xdswap.f`; do \ mv $$i $$i\_; \ done) %: dh $@ ifeq (,$(filter nocheck,$(DEB_BUILD_OPTIONS))) override_dh_auto_test: -(cd tests; OMPI_MCA_plm_rsh_agent=/bin/false csh ./runscript) -cat ACESIII_TESTS/monitor_tests endif debian/watch0000664000000000000000000000014511762670426010234 0ustar version=3 http://www.qtp.ufl.edu/ACES/download.shtml#source .*/ACESIII_release_(3)(\d)(\d+)\.tar\.gz debian/changelog0000664000000000000000000000547712253236032011055 0ustar aces3 (3.0.6-7build1) trusty; urgency=medium * No-change rebuild for libopenmpi1.3 -> libopenmpi1.6 transition. -- Logan Rosen Sun, 15 Dec 2013 00:20:15 -0500 aces3 (3.0.6-7) unstable; urgency=high [ Michael Banck ] * debian/patches/exit_impossible_seq_jobs_gracefully.patch: New patch, prints a helpful error message and quits if a job type is requested which cannot be run sequentially (Closes: #687266). * debian/patches/ignore_invalid_message_nind.patch: New patch, if a message of type ``server_barrier_signal'' or ``server_quit_msgtype'' arrives, ignore if the value of the ``nind'' field is invalid (Closes: #687264). -- Michael Banck Mon, 22 Apr 2013 10:44:02 +0200 aces3 (3.0.6-6) unstable; urgency=low * debian/patches/divide-by-zero-error_fix.patch: New patch, fixes a floating-point exception in case some types of calculations are run on a single core (Closes: #683467). -- Michael Banck Sun, 09 Sep 2012 09:05:06 +0200 aces3 (3.0.6-5) unstable; urgency=low [ Michael Banck ] * debian/rules (override_dh_auto_clean, override_dh_auto_configure): New rules, moving away duplicate lapack/blas source files in the dup/ subdirectory on configure and putting them back in place on clean (Closes: #680397). * debian/patches/testsuite_prepare.patch: Further cut down the testsuite to only test case 1.1.1.1 in order to relief slower buildds. [ Daniel Leidert ] * debian/watch: Added. -- Michael Banck Thu, 19 Jul 2012 02:08:21 +0200 aces3 (3.0.6-4) unstable; urgency=low * debian/patches/patches/default_directories.patch: Fix patch for the case when $ACES_EXE_PATH is not set. * debian/rules (override_dh_auto_test): Only run testsuite if DEB_BUILD_OPTIONS does not contain `nocheck', as per policy. -- Michael Banck Sat, 24 Mar 2012 04:01:26 +0100 aces3 (3.0.6-3) unstable; urgency=low * debian/patches/patches/default_directories.patch: Rework patch to not fail if $ACES_EXE_PATH is set but /usr/lib/aces3 is not present. -- Michael Banck Sat, 24 Mar 2012 02:53:51 +0100 aces3 (3.0.6-2) unstable; urgency=low * debian/control (Description): Slight updates. * debian/rules (override_dh_auto_test): Set OMPI_MCA_plm_rsh_agent environment variable to make test suite run in a chroot. * debian/patches/testsuite_prepare.patch: Remove most tests from TESTS varilable to make testsuite run shorter, echo current test name to stdout to produce some output and remove calls to the non-existant `lfs' utility. -- Michael Banck Sat, 24 Mar 2012 01:53:34 +0100 aces3 (3.0.6-1) unstable; urgency=low * Initial upload (Closes: #640718). -- Michael Banck Tue, 06 Sep 2011 22:05:11 +0200 debian/compat0000664000000000000000000000000211631403614010365 0ustar 7 debian/copyright0000664000000000000000000000341111631431621011120 0ustar This work was packaged for Debian by: Michael Banck on Tue, 06 Sep 2011 13:44:07 +0200 It was downloaded from: http://www.qtp.ufl.edu/ACES/download.shtml Upstream Authors: E. Deumens, N. Flocke, V. F. Lotrich, A. D. Yau, A. Perera, M. J. Ponton, B. A. Sanders and R. J. Bartlett Copyright: *: Copyright (c) 2003-2010 University of Florida oed/*, sial_codes/cis_rhf.sial, geopt/setup.F: Copyright (c) 1997-1999, 2003 Massachusetts Institute of Technology geopt/itoa.f: Copyright (c) 1988 David E. Bernholdt a2util/include/mpi/mpio.h: Copyright (c) 1997 University of Chicago. a2util/Makefiles/original/Makefile.rjbprogs: Copyright (c) 1995,1996 Sullivan Beck License: This package is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This package 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 General Public License for more details. You should have received a copy of the GNU General Public License along with this program. If not, see On Debian systems, the complete text of the GNU General Public License version 2 can be found in "/usr/share/common-licenses/GPL-2". The Debian packaging is: Copyright (C) 2011 Michael Banck you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. debian/source/0000775000000000000000000000000011631476573010505 5ustar debian/source/format0000664000000000000000000000001411631403614011675 0ustar 3.0 (quilt) debian/aces3.install0000664000000000000000000000011211631404665011556 0ustar bin/xaces3 /usr/bin bin/sio /usr/lib/aces3 tests/GENBAS /usr/share/aces3 debian/control0000664000000000000000000000326512135104220010567 0ustar Source: aces3 Section: science Priority: optional Maintainer: Debichem Team Uploaders: Michael Banck Build-Depends: debhelper (>= 7.0.50~), csh, mpi-default-bin, gfortran, mpi-default-dev, libblas-dev, liblapack-dev Standards-Version: 3.9.2 Homepage: http://www.qtp.ufl.edu/ACES Vcs-Browser: http://svn.debian.org/wsvn/aces3/ Vcs-Svn: svn://svn.debian.org/svn/debichem/unstable/aces3/ DM-Upload-Allowed: yes Package: aces3 Architecture: any Depends: ${shlibs:Depends}, ${misc:Depends} Description: Advanced Concepts in Electronic Structure III ACESIII is an electronic structure calculation program with a focus on correlated methods. It is the parallel successor to ACESII, employing the Super Instruction Assembly Language (SIAL) as parallelization framework. Features include: . Energies, analytic gradients and analytic hessians for the following methods: * Restricted/unrestricted spin or restricted open-shell Hartree-Fock (HF) * Second-order Moeller-Plesset pertubation theory (MP2) . Energies and analytic gradients for the following methods: * Coupled cluster singles and doubles (CCSD) . Additionally, it can compute energies for the following methods: * Coupled cluster singles and doubles with pertubative triples (CCSD(T)) * Quadratic configuration-interaction singles and doubles (QCISD) . Excited states can be calculated by the following methods: * Qadratic configuration interaction singles and doubles * Coupled cluster equation-of-motion (EOM-CC) . It also includes an internal coordinate geometry optimizer. If analytic gradients are not available, numerical gradients via finite differences are used. debian/docs0000664000000000000000000000002211631413142010031 0ustar doc/UserGuide.txt debian/patches/0000775000000000000000000000000012135174077010626 5ustar debian/patches/testsuite_input.patch0000664000000000000000000001720611631432771015123 0ustar Index: aces3-3.0.6/tests/zmat_1.1.1.1 =================================================================== --- aces3-3.0.6.orig/tests/zmat_1.1.1.1 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_1.1.1.1 2011-09-06 17:01:51.000000000 +0200 @@ -14,3 +14,4 @@ *SIP MAXMEM= 900 TIMERS=YES + Index: aces3-3.0.6/tests/zmat_1.1.2.1 =================================================================== --- aces3-3.0.6.orig/tests/zmat_1.1.2.1 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_1.1.2.1 2011-09-06 17:01:51.000000000 +0200 @@ -14,3 +14,4 @@ *SIP MAXMEM=900 TIMERS=YES + Index: aces3-3.0.6/tests/zmat_1.1.2.2 =================================================================== --- aces3-3.0.6.orig/tests/zmat_1.1.2.2 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_1.1.2.2 2011-09-06 17:01:51.000000000 +0200 @@ -15,3 +15,4 @@ *SIP MAXMEM=900 TIMERS=YES + Index: aces3-3.0.6/tests/zmat_1.1.3.1 =================================================================== --- aces3-3.0.6.orig/tests/zmat_1.1.3.1 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_1.1.3.1 2011-09-06 17:01:51.000000000 +0200 @@ -14,3 +14,4 @@ *SIP MAXMEM=900 TIMERS=YES + Index: aces3-3.0.6/tests/zmat_1.1.3.2 =================================================================== --- aces3-3.0.6.orig/tests/zmat_1.1.3.2 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_1.1.3.2 2011-09-06 17:01:51.000000000 +0200 @@ -15,3 +15,4 @@ *SIP MAXMEM=900 TIMERS=YES + Index: aces3-3.0.6/tests/zmat_1.1.4.1 =================================================================== --- aces3-3.0.6.orig/tests/zmat_1.1.4.1 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_1.1.4.1 2011-09-06 17:01:51.000000000 +0200 @@ -14,3 +14,4 @@ *SIP MAXMEM=900 TIMERS=YES + Index: aces3-3.0.6/tests/zmat_1.1.4.2 =================================================================== --- aces3-3.0.6.orig/tests/zmat_1.1.4.2 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_1.1.4.2 2011-09-06 17:01:51.000000000 +0200 @@ -15,3 +15,4 @@ *SIP MAXMEM=900 TIMERS=YES + Index: aces3-3.0.6/tests/zmat_1.2.1.1 =================================================================== --- aces3-3.0.6.orig/tests/zmat_1.2.1.1 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_1.2.1.1 2011-09-06 17:01:51.000000000 +0200 @@ -15,3 +15,4 @@ *SIP MAXMEM=900 TIMERS=YES + Index: aces3-3.0.6/tests/zmat_1.2.2.1 =================================================================== --- aces3-3.0.6.orig/tests/zmat_1.2.2.1 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_1.2.2.1 2011-09-06 17:01:51.000000000 +0200 @@ -15,3 +15,4 @@ *SIP MAXMEM=900 TIMERS=YES + Index: aces3-3.0.6/tests/zmat_1.2.3.1 =================================================================== --- aces3-3.0.6.orig/tests/zmat_1.2.3.1 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_1.2.3.1 2011-09-06 17:01:51.000000000 +0200 @@ -15,3 +15,4 @@ *SIP MAXMEM=900 TIMERS=YES + Index: aces3-3.0.6/tests/zmat_1.2.3.2 =================================================================== --- aces3-3.0.6.orig/tests/zmat_1.2.3.2 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_1.2.3.2 2011-09-06 17:01:51.000000000 +0200 @@ -16,3 +16,4 @@ *SIP MAXMEM=900 TIMERS=YES + Index: aces3-3.0.6/tests/zmat_1.3.1.1 =================================================================== --- aces3-3.0.6.orig/tests/zmat_1.3.1.1 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_1.3.1.1 2011-09-06 17:01:51.000000000 +0200 @@ -15,3 +15,4 @@ *SIP MAXMEM=900 TIMERS=YES + Index: aces3-3.0.6/tests/zmat_1.3.2.1 =================================================================== --- aces3-3.0.6.orig/tests/zmat_1.3.2.1 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_1.3.2.1 2011-09-06 17:01:51.000000000 +0200 @@ -15,3 +15,4 @@ *SIP MAXMEM=900 TIMERS=YES + Index: aces3-3.0.6/tests/zmat_1.4.3.1 =================================================================== --- aces3-3.0.6.orig/tests/zmat_1.4.3.1 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_1.4.3.1 2011-09-06 17:01:51.000000000 +0200 @@ -15,3 +15,4 @@ *SIP MAXMEM=900 TIMERS=YES + Index: aces3-3.0.6/tests/zmat_1.4.3.2 =================================================================== --- aces3-3.0.6.orig/tests/zmat_1.4.3.2 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_1.4.3.2 2011-09-06 17:01:51.000000000 +0200 @@ -16,3 +16,4 @@ *SIP MAXMEM=900 TIMERS=YES + Index: aces3-3.0.6/tests/zmat_2.1.3.1 =================================================================== --- aces3-3.0.6.orig/tests/zmat_2.1.3.1 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_2.1.3.1 2011-09-06 17:01:51.000000000 +0200 @@ -19,4 +19,3 @@ SIP_MX_OCC_SEGSIZE = 18 SIP_MX_VIRT_SEGSIZE = 33 - Index: aces3-3.0.6/tests/zmat_2.1.4.1 =================================================================== --- aces3-3.0.6.orig/tests/zmat_2.1.4.1 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_2.1.4.1 2011-09-06 17:01:51.000000000 +0200 @@ -18,3 +18,4 @@ SIP_MX_SEGSIZE = 25 SIP_MX_OCC_SEGSIZE = 18 SIP_MX_VIRT_SEGSIZE = 33 + Index: aces3-3.0.6/tests/zmat_2.2.3.2 =================================================================== --- aces3-3.0.6.orig/tests/zmat_2.2.3.2 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_2.2.3.2 2011-09-06 17:01:51.000000000 +0200 @@ -20,3 +20,4 @@ SIP_MX_SEGSIZE=25 SIP_MX_OCC_SEGSIZE=18 SIP_MX_VIRT_SEGSIZE=21 + Index: aces3-3.0.6/tests/zmat_3.1.3.1 =================================================================== --- aces3-3.0.6.orig/tests/zmat_3.1.3.1 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_3.1.3.1 2011-09-06 17:01:51.000000000 +0200 @@ -15,3 +15,4 @@ MAXMEM=900 TIMERS=YES REGULARIZER=0.1 + Index: aces3-3.0.6/tests/zmat_3.1.3.2 =================================================================== --- aces3-3.0.6.orig/tests/zmat_3.1.3.2 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_3.1.3.2 2011-09-06 17:01:51.000000000 +0200 @@ -16,3 +16,4 @@ MAXMEM=900 TIMERS=YES REGULARIZER=0.1 + Index: aces3-3.0.6/tests/zmat_3.1.4.1 =================================================================== --- aces3-3.0.6.orig/tests/zmat_3.1.4.1 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_3.1.4.1 2011-09-06 17:01:51.000000000 +0200 @@ -16,3 +16,4 @@ MAXMEM=900 TIMERS=YES REGULARIZER=0.1 + Index: aces3-3.0.6/tests/zmat_3.1.4.2 =================================================================== --- aces3-3.0.6.orig/tests/zmat_3.1.4.2 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_3.1.4.2 2011-09-06 17:01:51.000000000 +0200 @@ -17,3 +17,4 @@ MAXMEM=900 TIMERS=YES REGULARIZER=0.1 + Index: aces3-3.0.6/tests/zmat_3.2.1.1 =================================================================== --- aces3-3.0.6.orig/tests/zmat_3.2.1.1 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_3.2.1.1 2011-09-06 17:01:51.000000000 +0200 @@ -20,4 +20,3 @@ SIP_MX_VIRT_SEGSIZE = 33 REGULARIZER=0.1 - Index: aces3-3.0.6/tests/zmat_3.2.2.1 =================================================================== --- aces3-3.0.6.orig/tests/zmat_3.2.2.1 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_3.2.2.1 2011-09-06 17:01:51.000000000 +0200 @@ -20,3 +20,4 @@ SIP_MX_OCC_SEGSIZE = 18 SIP_MX_VIRT_SEGSIZE = 21 REGULARIZER=0.1 + Index: aces3-3.0.6/tests/zmat_3.2.2.2 =================================================================== --- aces3-3.0.6.orig/tests/zmat_3.2.2.2 2011-09-06 16:54:24.000000000 +0200 +++ aces3-3.0.6/tests/zmat_3.2.2.2 2011-09-06 17:01:51.000000000 +0200 @@ -21,3 +21,4 @@ SIP_MX_OCC_SEGSIZE=18 SIP_MX_VIRT_SEGSIZE=21 REGULARIZER=0.1 + debian/patches/makefile_distclean.patch0000664000000000000000000000155311631435001015441 0ustar --- ./tests/Makefile.orig 2011-09-06 14:13:45.000000000 +0200 +++ ./tests/Makefile 2011-09-06 14:13:12.000000000 +0200 @@ -197,7 +197,7 @@ echo sleep 10 >>runscript ; \ done -clean: % : ; +distclean clean: % : ; @rm -rf $(INSTALL_DIR) @rm -rf runscript @rm -rf ACES3_TEST.o* --- ./makefile.orig 2011-09-06 17:17:49.000000000 +0200 +++ ./makefile 2011-09-06 17:18:31.000000000 +0200 @@ -13,11 +13,16 @@ done) #64BIT=1 # inherited from top-level make -all binclean libclean ppclean clean distclean: % : ; +all binclean libclean ppclean clean: % : ; @for dir in $(TARGET_DIRS) ; \ do $(MAKE) -C $$dir $@ || exit 1 ; \ done +distclean: clean + rm -f lib/lib* + rm -f bin/sial bin/xaces3 bin/xtest_compare + rm -f bin/sio/default_jobflows bin/sio/sial_config bin/sio/*sio + relink: binclean all rebuild: libclean all debian/patches/makeflags.patch0000664000000000000000000003127412135070210013570 0ustar Index: ACESIII/GNUmakefile.chssi =================================================================== --- ACESIII.orig/GNUmakefile.chssi 2011-09-06 15:46:53.000000000 +0200 +++ ACESIII/GNUmakefile.chssi 2011-09-06 16:39:42.000000000 +0200 @@ -1,352 +1,14 @@ SIP_DIR=../sip -INCLUDE_DIRS=-I../include -I$(SIP_DIR) \ - -I../aces2/include +INCLUDE_DIRS=-I../include -I$(SIP_DIR) -I../aces2/include LIB_DIRS=-L../lib -SERIAL_CPP=CC -ARFLAGS=-rv - -uname := $(subst -, , $(shell uname -n)) -uname := $(word 1, ${uname}) -uname := $(strip ${uname}) -uname := $(subst ., , ${uname}) -uname := $(word 1, ${uname}) -uname := $(strip ${uname}) -MACHNAME := ${uname} - -pairs := -pairs += jvn-[ln][0-9]*:jvn -pairs += l[0-9]*:mjm -pairs += pingo[1-9]:pingo -pairs += eslogin[0-9]*:einstein -pairs += d[0-9][0-9]n[0-9][0-9]:davinci -pairs += d[0-9][0-9]n[0-9]:davinci -pairs += hpc11-[0-9]*:eagle eagle-[0-9]*:eagle falcon-[0-9]*:falcon -pairs += hawk-[0-9]*:hawk -pairs += k[1-9][0-9]*n[1-9][0-9]*e*:kraken -pairs += b[1-9]*n[0-9]:babbage -pairs += tow-l[0-9]:tow -pairs += [a-d]login[1-2]*:tbird -#pairs += login[1-9]:surveyor -pairs += chugnet[1-9]:chugach -pairs += login[1-9]:chugach # Will conflict with surveyor - -mapname := $(shell for pair in ${pairs}; \ - do pat=`echo $$pair | sed 's/:.*//'`; \ - name=`echo $$pair | sed 's/.*://'`; \ - echo ${MACHNAME} | sed -n "/^ *$$pat *$$/{s/.*/$$name/;p;}"; \ - done) -ifdef mapname - MACHNAME := ${mapname} -endif - -ifeq ($(MACHNAME),co) - MACHNAME=cobalt -endif - -XT3=0 -ifeq ($(MACHNAME),sapphire10) - XT3=1 -endif - -ifeq ($(MACHNAME),jaguarpf) - XT3=1 - LIB_DIRS=-L../lib -L/opt/pgi/7.2.5/linux86-64/7.2/lib -endif - -ifeq ($(MACHNAME),kraken) - XT3=1 - LIB_DIRS=-L../lib -L/opt/pgi/7.1.6/linux86-64/7.1/lib -endif - -ifeq ($(MACHNAME),pingo) - XT3=1 - LIB_DIRS=-L../lib -L/opt/pgi/9.0.4/linux86-64/9.0/lib -endif - -ifeq ($(MACHNAME),einstein) - XT3=1 - LIB_DIRS=-L../lib -L/opt/pgi/10.6.0/linux86-64/10.6/lib -endif - -ifeq ($(MACHNAME),chugach) - MPICH_GNI_KDREG_LAZY := disabled - XT3=1 - LIB_DIRS=-L../lib -L/opt/pgi/11.1.0/linux86-64/11.1/lib -endif - - -ifeq ($(MACHNAME), tg) # Teragrid login: tg-loginxx.hostname.xxxxxx -# Teragrid hostname requires further parsing. - uname := $(subst -, , $(shell uname -n)) - uname := $(word 2, ${uname}) - uname := $(subst ., , ${uname}) - uname := $(word 2, ${uname}) - uname := $(strip ${uname}) - MACHNAME := ${uname} -endif - -ifeq ($(MACHNAME), bigben) - XT3=1 - LIB_DIRS=-L../lib -L/opt/pgi/7.2.2/linux86-64/7.2/lib - SIAL_COMPILER_LIBS=-lsial -lsip_shared -laces2 -lgeopt -lsymcor -lpgf90 -lpghpf_mpi -lmpichf90 -lpghpf -lpghpf2 -lpgftnrtl -endif - -ifeq ($(MACHNAME),mg56) # midnight - MACHNAME=midnight -endif - -# Cray XT3 definitions -# -ifeq ($(XT3),1) -CPP=CC -CC=cc -FC=ftn -CPPFLAGS= -Mcache_align -D_PORTGRP -DC_SUFFIX -DCB_SUFFIX -DXT3 -DMPI2 -DNO_MPI_IO -CFLAGS= -fastsse -Mcache_align -O3 -D_PORTGRP -DC_SUFFIX -DCB_SUFFIX -DXT3 -DMPI2 -DNO_MPI_IO -FFLAGS= -fastsse -Mcache_align -O3 -D_PORTGRP -DXT3 -D__fortran -D__fortran77 -DMPI2 -DNO_MPI_IO -LFLAGS= -LIBS=-lsip -lerd -loed -lsip_shared -lframelib -laces2 -lgeopt -lsymcor -laces2 -ldup -lsip -lacml -SIAL_COMPILER_LIBS=-lsial -lsip_shared -laces2 -lpgf90 -lpghpf_mpi -lmpichf90 -lpghpf -lpghpf2 -lpgftnrtl -lrt -endif - -# -# Cray X1 definitions -# -ifeq ($(shell uname -m),crayx1e) -CPP=CC -CC=cc -FC=ftn -CPPFLAGS= -h ssp -DC_SUFFIX -DCB_UPPER -CFLAGS= -h ssp -DC_SUFFIX -DCB_UPPER -FFLAGS= -O3 -O ssp -sinteger32 -INCLUDE_DIRS=-I/opt/ctl/mpt/mpt/include -I../include -I$(SIP_DIR) \ - -I../../include \ - -I../../acescore/include \ - -I../../tools/include -LIBS=-lsip -lerd -loed -lsip_shared -lframelib -ljoda -lsymcor -lacescore -lacesutil -llibr -lecp -llinpack -ltools -lsci64 -llb -SIAL_COMPILER_LIBS=-lsial -lsip_shared -lacescore -ltools -endif - -# -# AIX definitions -# -ifeq ($(shell uname -s),AIX) -FC=mpxlf -CC=mpcc -CPP=mpCC -SERIAL_CPP=xlC -FFLAGS=-WF,-DAIX,-D__fortran,-D__fortran77 -O3 -qarch=auto -qtune=auto -qunroll=auto -q64 -LFLAGS=-bmaxdata:2147483648 -CFLAGS=-DAIX -q64 -CPPFLAGS = -DAIX -q64 -LIBS=-lsip -lerd -loed -lframelib -lsip -lsip_shared -laces2 -lgeopt -lsymcor -ldup -lessl -SIAL_COMPILER_LIBS=-lsial -lsip_shared -laces2 -lxlf90 -lm -SIAL_COMPILER_LFLAGS=-bmaxdata:2147483648 -ARFLAGS=-rv -X64 -endif - -ifeq ($(MACHNAME),surveyor) -#FC=/bgsys/drivers/ppcfloor/comm/fast/bin/mpixlf77_r -#CC=/bgsys/drivers/ppcfloor/comm/fast/bin/mpixlc_r -#CPP=/bgsys/drivers/ppcfloor/comm/fast/bin/mpixlcxx_r -#SERIAL_CPP=/bgsys/drivers/ppcfloor/comm/fast/bin/mpixlcxx_r -FC=mpixlf77_r -CC=mpixlc_r -CPP=mpixlcxx_r -SERIAL_CPP=mpixlcxx_r -INCLUDE_DIRS=-I../include -I$(SIP_DIR) -I../aces2/include -I/home/ponton/libNBC-1.0.1 -FFLAGS=-WF,-D__fortran,-D__fortran77,-DBLUEGENE,-DERDFIX -O3 -qarch=450d -qtune=450 \ - -qunroll=yes -qprefetch -LFLAGS= -CFLAGS=-DBLUEGENE -O3 -qarch=450d -qtune=450 -CPPFLAGS = -DBLUEGENE -O3 -qarch=450d -qtune=450 -qsmp -LIB_DIRS=-L../lib -L/soft/apps/ESSL-4.4.1-0/lib -L/soft/apps/ibmcmp/xlf/bg/11.1/lib \ - -L/soft/apps/UPC/lib -L/home/ponton/libNBC-1.0.1/.libs -LIBS=-lsip -lerd -loed -lframelib -lsip_shared -laces2 -lgeopt -lsymcor -ldup -laces2 \ - -lsip -lesslbg -lxlf90_r -lxlsmp -# -lsip -lesslbg -lxlf90_r -lxlsmp -lhpm -SIAL_COMPILER_LIBS=-lsial -lsip_shared -laces2 -lxlopt -lxl -lxlf90_r -lxlfmath -lm -L/soft/apps/ibmcmp/xlsmp/bg/1.7/bglib/ -SIAL_COMPILER_LFLAGS= -endif - -# -# Linux definitions -# - -ifeq ($(shell uname -s),Linux) -ALTIX_SYSTEM=0 -ifeq ($(MACHNAME),eagle) -ALTIX_SYSTEM=1 -LIB_DIRS=-L../lib -L/opt/intel/fc/9.1.040/lib -endif - -ifeq ($(MACHNAME),hawk) -ALTIX_SYSTEM=1 -LIB_DIRS=-L../lib -L/opt/intel/fc/9.1.036/lib -endif - -ifeq ($(MACHNAME),pople) -ALTIX_SYSTEM=1 -LIB_DIRS=-L../lib -L/opt/intel/fc/10.1.008/lib -endif - -ifeq ($(MACHNAME),cobalt) -ALTIX_SYSTEM=1 -endif - -ifeq ($(MACHNAME),tow) -ALTIX_SYSTEM=1 -endif - -ifeq ($(ALTIX_SYSTEM),1) -FFLAGS=-D__fortran -D__fortran77 -DALTIX -DMPI2 -mcmodel=medium -Zp8 -zero -traceback -O3 -CFLAGS=-DC_SUFFIX -DCB_SUFFIX -DALTIX -mcmodel=medium -DMPI2 -O3 -CPPFLAGS=-DC_SUFFIX -DCB_SUFFIX -DALTIX -DMPI2 -mcmodel=medium -O3 -FC=ifort -CC=icc -CPP=icpc -SERIAL_CPP=icpc -LFLAGS= -ifeq ($(MACHNAME),tow) - INCLUDE_DIRS=-I../include -I$(SIP_DIR) \ - -I../aces2/include -I/opt/sgi/mpt/mpt-1.24/include - LIB_DIRS=-L../lib -L/opt/sgi/mpt/mpt-1.24/lib - LIBS=-lsip -lerd -loed -lsip_shared -lframelib -lmpi -laces2 -lgeopt -lsymcor \ - -laces2 -ldup -lsip -L$(MKLPATH) -lmkl_intel_lp64 -lmkl_lapack \ - -lmkl_sequential -lmkl_core -else - LIBS=-lsip -lerd -loed -lsip_shared -lframelib -lmpi -laces2 -lgeopt -lsymcor -laces2 -ldup -lsip -lscs -endif -SIAL_COMPILER_LIBS=-lsial -lsip_shared -laces2 -lifcore -endif - -ifeq ($(MACHNAME),midnight) -FFLAGS=-D__fortran -D__fortran77 -DMPIF2C -DNO_MPI_IO -O2 -Mcache_align -Mnodefaultunit -CFLAGS=-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -DNO_MPI_IO -O2 -Mcache_align -CPPFLAGS=-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -DNO_MPI_IO -O2 -Mcache_align -FC=mpif90 -CC=mpicc -CPP=mpicxx -SERIAL_CPP=pgcpp -LIB_DIRS=-L../lib -L/usr/local/pkg/pgi/pgi-7.2.2/linux86-64/7.2-2/lib \ - -L/usr/local/pgi/pgi64/lib -LIBS=-lsip -lsip_shared -lframelib -lerd -loed -laces2 -lgeopt -lsymcor -laces2 -ldup -lsip -lacml -SIAL_COMPILER_LIBS=-lsial -lsip_shared -laces2 -lpgf90 -lpgf902 -lpgf90rtl -lpgf90_rpm1 -lpgf902 -lpgftnrtl -lrt -endif - -ifeq ($(MACHNAME),jvn) -FFLAGS=-D__fortran -D__fortran77 -DMPIF2C -Zp8 -zero -O2 -no-cxxlib -CFLAGS=-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -cxxlib-icc -CPPFLAGS=-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -cxxlib-icc -FC=mpif77 -CC=mpicc -CPP=mpicxx -SERIAL_CPP=icpc -LFLAGS=-B static -LIB_DIRS=-L../lib -L$(MKLPATH) -LIBS=-lsip -lsip_shared -lframelib -laces2 -lgeopt -lsymcor -lerd -loed -lmkl_lapack -lmkl_em64t -lguide -SIAL_COMPILER_LIBS=-lsial -lsip_shared -laces2 -lifcore -endif - -ifeq ($(MACHNAME),tbird) -FFLAGS=-D__fortran -D__fortran77 -DMPIF2C -DMPI2 -align rec8byte -zero -threads -traceback -O2 -i_dynamic -CFLAGS=-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -DMPI2 -DINTEL -i_dynamic -CPPFLAGS=-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -DMPI2 -i_dynamic -FC=mpif77 -CC=mpicc -CPP=mpicxx -SERIAL_CPP=icpc -LIB_DIRS = -L../lib -L$(IFORT_HOME)/lib -INCLUDE_DIRS=-I$(MPI_INCLUDE) -I../include -I$(SIP_DIR) \ - -I../aces2/include -LIBS=-lsip -lsip_shared -lframelib -laces2 -lgeopt -lsymcor -laces2 -lerd -loed -lsip $(BLASLIB) -SIAL_COMPILER_LIBS=-lsial -lsip_shared -laces2 -lifcore -endif - -ifeq ($(MACHNAME),mjm) -FFLAGS=-D__fortran -D__fortran77 -DMPIF2C -DMPI2 -Zp8 -zero -traceback -O2 -CFLAGS=-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -DMPI2 -CPPFLAGS=-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -DMPI2 -FC=mpif77 -CC=mpicc -CPP=mpicxx -SERIAL_CPP=icpc -LIB_DIRS=-L../lib -L$(MKLPATH) -#LIB_DIRS=-L../lib -L/opt/compiler/intel/ict/3.2/mkl/10.1/lib/em64t -INCLUDE_DIRS=-I$$MPIHOME/include -I../include -I$(SIP_DIR) \ - -I../aces2/include -LIBS=-lsip -lsip_shared -lframelib -laces2 -lgeopt -lsymcor -laces2 -lerd -loed -ldup -lsip -lmkl -lmkl_lapack -lguide -SIAL_COMPILER_LIBS=-lsial -lsip_shared -laces2 -lifcore -endif - -ifeq ($(MACHNAME),submit) -FFLAGS=-D__fortran -D__fortran77 -DMPIF2C -DERDFIX -Zp8 -zero -traceback -O2 -CFLAGS=-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -CPPFLAGS=-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -#CFLAGS=-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -cxxlib-icc -#CPPFLAGS=-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -cxxlib-icc -FC=mpif77 -CC=mpicc -CPP=mpicxx -SERIAL_CPP=icpc -INCLUDE_DIRS=-I$$MPIHOME/include -I../include -I$(SIP_DIR) \ - -I../aces2/include -LIB_DIRS=-L../lib -L/opt/intel/fce/10.1.015/lib -L/opt/intel/mkl/10.0.2.018/lib/em64t/ -Bstatic -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -Bdynamic -#LIB_DIRS=-L ../lib -L/opt/intel/mkl/10.0.2.018/lib/em64t/ -SIAL_COMPILER_LIBS=-lsial -lsip_shared -laces2 -lifcore -LIBS=-lsip -lsip_shared -lframelib -laces2 -lgeopt -lsymcor -laces2 -lerd -loed -ldup -lsip -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_lapack -endif - -ifeq ($(MACHNAME),submit1) -FFLAGS=-D__fortran -D__fortran77 -DMPIF2C -Zp8 -zero -traceback -O2 -CFLAGS=-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -CPPFLAGS=-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -#CFLAGS=-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -cxxlib-icc -#CPPFLAGS=-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -cxxlib-icc -FC=mpif77 -CC=mpicc -CPP=mpicxx -SERIAL_CPP=icpc -INCLUDE_DIRS=-I$$MPIHOME/include -I../include -I$(SIP_DIR) \ - -I../aces2/include -LIB_DIRS=-L../lib -L/opt/intel/fce/10.1.015/lib -L/opt/intel/mkl/10.0.2.018/lib/em64t/ -Bstatic -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -Bdynamic -#LIB_DIRS=-L ../lib -L/opt/intel/mkl/10.0.2.018/lib/em64t/ -SIAL_COMPILER_LIBS=-lsial -lsip_shared -laces2 -lifcore -LIBS=-lsip -lsip_shared -lframelib -laces2 -lgeopt -lsymcor -laces2 -lerd -loed -ldup -lsip -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_lapack -endif - -ifeq ($(MACHNAME),submit2) -FFLAGS=-D__fortran -D__fortran77 -DMPIF2C -Zp8 -zero -traceback -O2 -CFLAGS=-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -CPPFLAGS=-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -#CFLAGS=-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -cxxlib-icc -#CPPFLAGS=-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -cxxlib-icc -FC=mpif77 -CC=mpicc -CPP=mpicxx -SERIAL_CPP=icpc -INCLUDE_DIRS=-I$$MPIHOME/include -I../include -I$(SIP_DIR) \ - -I../aces2/include -LIB_DIRS=-L../lib -L/opt/intel/fce/10.1.015/lib -L/opt/intel/mkl/10.0.2.018/lib/em64t/ -Bstatic -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -Bdynamic -#LIB_DIRS=-L ../lib -L/opt/intel/mkl/10.0.2.018/lib/em64t/ -SIAL_COMPILER_LIBS=-lsial -lsip_shared -laces2 -lifcore -LIBS=-lsip -lsip_shared -lframelib -laces2 -lgeopt -lsymcor -laces2 -lerd -loed -ldup -lsip -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_lapack -endif - -endif - - -ifeq ($(shell uname -s),Darwin) -FFLAGS=-D__fortran -D__fortran77 -DMPIF2C -DMPI2 -O2 -malign-double -ffast-math -mtune=native -mfpmath=sse -msse3 -Wall -CFLAGS=-DMPIF2C -DMPI2 -DC_SUFFIX -DCB_SUFFIX -DMPI2 -DINTEL -O2 -CPPFLAGS=-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -DMPI2 -O2 -Wall +#FFLAGS=-D__fortran -D__fortran77 -DMPIF2C -DNO_MPI_IO -O2 -Mcache_align -Mnodefaultunit +FFLAGS=-DMPIF2C -DMPI2 -DC_SUFFIX -DCB_SUFFIX -D__fortran -D__fortran77 -g -O2 -Wall +CFLAGS=-DMPIF2C -DMPI2 -DC_SUFFIX -DCB_SUFFIX -g -O2 -Wall +CPPFLAGS=-DMPIF2C -DMPI2 -DC_SUFFIX -DCB_SUFFIX -g -O2 -Wall FC=mpif77 CC=mpicc CPP=mpicxx SERIAL_CPP=g++ -LIB_DIRS=-L../lib -INCLUDE_DIRS=-I../include -I$(SIP_DIR) -I../aces2/include -LIBS=-lsip -lsip_shared -lframelib -laces2 -lgeopt -lsymcor -laces2 -lerd -loed -lsip -framework accelerate -SIAL_COMPILER_LIBS=-lsial -lsip_shared -laces2 -lgfortranbegin -lgfortran -endif - +ARFLAGS=-rv +LIBS=-lsip -lerd -loed -lsip_shared -lframelib -lmpi -laces2 -lgeopt -lsymcor -laces2 -ldup -lsip -lmpi -lblas -llapack +SIAL_COMPILER_LIBS=-lsial -lsip_shared -laces2 -lgfortran debian/patches/series0000664000000000000000000000034312135174077012043 0ustar default_directories.patch makeflags.patch testsuite_input.patch makefile_distclean.patch testsuite_prepare.patch divide-by-zero-error_fix.patch exit_impossible_seq_jobs_gracefully.patch ignore_invalid_message_type_nind.patch debian/patches/exit_impossible_seq_jobs_gracefully.patch0000664000000000000000000000117612131620502021136 0ustar Index: aces3-3.0.6/main/beta.F =================================================================== --- aces3-3.0.6.orig/main/beta.F 2010-10-07 16:37:42.000000000 +0200 +++ aces3-3.0.6/main/beta.F 2013-04-11 22:46:53.438930814 +0200 @@ -571,6 +571,14 @@ ierr = ierr + 1 endif + if (.not. no_servers .and. nprocs .eq. 1) then + print *,'Job requires at least 2 processors to run.' + if (dryrun) then + print *,'----- Aborting due to dryrun errors. ----' + endif + call abort_job() + endif + company_string = ' ' io_company_id = 0 debian/patches/ignore_invalid_message_type_nind.patch0000664000000000000000000000122712135112274020406 0ustar --- ./manager/sip_server_work.F.orig 2013-04-22 00:13:01.294845683 +0200 +++ ./manager/sip_server_work.F 2013-04-22 00:14:55.254851520 +0200 @@ -247,7 +247,12 @@ if (barrier_in_progress) barrier_seqno = server_seqno nind = server_msg(c_msg_nind,imsg) - if (nind .lt. 1 .or. nind .gt. mx_array_index) then + + if (nind .lt. 1 .or. + * nind .gt. mx_array_index .or. + * msg(1) .eq. server_barrier_signal .or. + * msg(1) .eq. server_quit_msgtype) then + nind = 0 server_msg(c_msg_stptr,imsg) = 0 server_msg(c_msg_size,imsg) = 0 debian/patches/testsuite_prepare.patch0000664000000000000000000000365712023605067015423 0ustar --- ./tests/Makefile.orig 2012-03-24 00:29:46.423575940 +0100 +++ ./tests/Makefile 2012-03-24 00:36:20.735581609 +0100 @@ -2,8 +2,10 @@ # Default variable settings MPIRUN="mpirun ./xaces3 >./job.out" -RUN_COMPARE="mpirun .xtest_compare " +RUN_COMPARE="mpirun ./xtest_compare " ENV_VARS=" " +SET_ACES_EXE_PATH=setenv ACES_EXE_PATH +WORKDIR=`pwd`/.. # Machine-specific variable settings @@ -144,16 +146,7 @@ INSTALL_DIR=$(WORKDIR)/ACESIII_TESTS ACES3_EXE=$(shell pwd)/../bin GENBAS=./GENBAS -TESTS=1.1.1.1 1.1.2.1 1.1.2.2 1.1.3.1 1.1.3.2 1.1.4.1 1.1.4.2 \ - 1.2.1.1 1.2.2.1 1.2.3.1 1.2.3.2 \ - 1.3.1.1 1.3.2.1 \ - 1.4.3.1 1.4.3.2 \ - 2.1.1.1 2.1.2.1 2.1.2.2 2.1.3.1 2.1.3.2 2.1.4.1 2.1.4.2 \ - 2.2.1.1 2.2.2.1 2.2.3.1 2.2.3.2 \ - 2.3.1.1 2.3.2.1 \ - 2.4.3.1 2.4.3.2 \ - 3.1.1.1 3.1.2.1 3.1.3.1 3.1.3.2 3.1.4.1 3.1.4.2 \ - 3.2.1.1 3.2.1.2 3.2.2.1 3.2.2.2 3.2.3.1 +TESTS=1.1.1.1 all: tests scripts @@ -165,7 +158,9 @@ @mkdir $(INSTALL_DIR) ; @for mytest in $(TESTS) ; \ do mkdir $(INSTALL_DIR)/$$mytest || exit 1; \ - cp $(GENBAS) $(ACES3_EXE)/xaces3 $(ACES3_EXE)/xtest_compare $(INSTALL_DIR)/$$mytest || exit 1; \ + ln -s $(ACES3_EXE)/../tests/$(GENBAS) $(INSTALL_DIR)/$$mytest || exit 1; \ + ln -s $(ACES3_EXE)/xaces3 $(INSTALL_DIR)/$$mytest || exit 1; \ + ln -s $(ACES3_EXE)/xtest_compare $(INSTALL_DIR)/$$mytest || exit 1; \ cp zmat_$$mytest $(INSTALL_DIR)/$$mytest/ZMAT || exit 1; \ done @@ -185,8 +180,7 @@ do echo >>runscript ; \ echo \#\#\# Test $$test \#\#\# >>runscript ; \ echo cd $(INSTALL_DIR)/$$test >>runscript ; \ - echo lfs setstripe BLOCKDATA 0 -1 -1 >>runscript ; \ - echo lfs setstripe BLOCKDATA2 0 -1 -1 >>runscript ; \ + echo "echo Running $$test" >>runscript ; \ echo "echo Running $$test >>../monitor_tests" >>runscript ; \ echo "date >>../monitor_tests" >>runscript ; \ echo $(MPIRUN) >>runscript ; \ debian/patches/divide-by-zero-error_fix.patch0000664000000000000000000000125412020451771016467 0ustar --- aces3-3.0.6.orig/worker/vtdemo_init.F +++ aces3-3.0.6/worker/vtdemo_init.F @@ -811,7 +811,11 @@ c--------------------------------------- next_worker = next_worker + 1 else next_server = next_server + 1 - iproc_company_rank = mod(next_server-1,niocompany) + if (niocompany .ne. 0) then + iproc_company_rank = mod(next_server-1,niocompany) + else + iproc_company_rank = 1 + endif block_map_table(c_processor,next) = * ioproc(iproc_company_rank+1) endif debian/patches/default_directories.patch0000664000000000000000000001177011733233725015674 0ustar --- ./aces2/mkvmol.F.orig 2011-09-06 13:01:11.000000000 +0200 +++ ./aces2/mkvmol.F 2011-09-06 13:39:17.000000000 +0200 @@ -103,7 +103,7 @@ LOGICAL XYZIN,NWFINDIF Logical Opn,bad123, GENBAS CKJW 5-24-00 - logical seward,bCpBasis,bExist,bOpened + logical seward,bCpBasis,bExist,gExist,bOpened Integer OldLu Dimension Nord(2*MxAtms),Scratch(NAtms) C Main OPTIM control data @@ -210,6 +210,8 @@ C INQUIRE(FILE='GENBAS',EXIST=GENBAS) IF (.NOT.GENBAS) INQUIRE(FILE='ZMAT.BAS',EXIST=GENBAS) + IF (.NOT.GENBAS) INQUIRE(FILE='/usr/share/aces3/GENBAS', + &EXIST=GENBAS) C C Cautiously open the ZMAT file C @@ -422,7 +424,13 @@ bCpBasis = .false. else if (.not.bOpened) then - open(unit=12,file='GENBAS',form='formatted',status='old') + inquire(file='GENBAS',exist=gExist) + if (gExist) then + open(unit=12,file='GENBAS',form='formatted',status='old') + else + open(unit=12,file='/usr/share/aces3/GENBAS', + & form='formatted',status='old') + endif else print *, '@MKVMOL: Assertion failed.' print *, ' ZMAT.BAS does not exist but unit 12 is ', --- ./main/write_default_sial_programs.f.orig 2012-03-24 03:50:26.279577171 +0100 +++ ./main/write_default_sial_programs.f 2012-03-24 03:54:17.807582120 +0100 @@ -398,6 +398,15 @@ fn = envvar(1:lenenv) // '/sio/default_jobflows' open (unit=iunit, file = fn, status = 'OLD', * err=600, iostat = ios) + else + +c-------------------------------------------------------------------------- +c Check for existence of /usr/lib/aces3/sio/sial_config +c-------------------------------------------------------------------------- + + fn = '/usr/lib/aces3/sio/default_jobflows' + open (unit=iunit, file = fn, status = 'OLD', + * err=600, iostat = ios) endif 100 continue --- ./main/get_sial_config_params.f.orig 2011-09-06 12:24:50.000000000 +0200 +++ ./main/get_sial_config_params.f 2011-09-06 12:26:53.000000000 +0200 @@ -128,5 +128,17 @@ endif 600 continue + +c-------------------------------------------------------------------------- +c Check for existence of /usr/lib/aces3/sio/sial_config +c-------------------------------------------------------------------------- + + config_file = '/usr/lib/aces3/sio/sial_config' + open (unit=iunit, file = config_file, status = 'OLD', + * err=700, iostat = ios) + + go to 50 ! successfully opened. + + 700 continue return end --- ./sip/open_aat_database.f.orig 2011-09-06 12:31:29.000000000 +0200 +++ ./sip/open_aat_database.f 2011-09-06 12:35:13.000000000 +0200 @@ -72,22 +72,30 @@ ierr_return = 0 return + endif + +c---------------------------------------------------------------------------- +c Next, try to open the copy in the default directory. +c---------------------------------------------------------------------------- + + 300 continue + fn = '/usr/lib/aces3/' // '/sio/' // aat_database(1:n) + open (unit=iunit, file = fn, status = 'OLD', + * err=400, iostat = ierr) c--------------------------------------------------------------------------- -c The open failed. Return an error. +c Successful open. c--------------------------------------------------------------------------- - 300 continue - ierr_return = ierr - else + ierr_return = 0 + return c--------------------------------------------------------------------------- -c The first attempt failed, and there is no env. variable coded. -c Return an error code. +c The open failed. Return an error. c--------------------------------------------------------------------------- - ierr_return = ierr - endif + 400 continue + ierr_return = ierr return end --- ./sip_shared/sial_interface.F.orig 2011-09-06 12:35:27.000000000 +0200 +++ ./sip_shared/sial_interface.F 2011-09-06 12:59:05.000000000 +0200 @@ -420,13 +420,17 @@ call c_getenv('ACES_EXE_PATH'//char(0), * aces_exe_path, lenval,ierr) if (ierr .ne. 0) then - print *,'Error attempting to read ACES_EXE_PATH ', - * 'env. variable, ierr = ',ierr - call c_exit(1) - endif - - siofile = aces_exe_path(1:lenval) // '/sio/' // + +c-------------------------------------------------------------------------- +c Check for the existence of the file in the default directory. +c-------------------------------------------------------------------------- + + siofile = '/usr/lib/aces3/sio/' // * obj_filename(1:n) + else + siofile = aces_exe_path(1:lenval) // '/sio/' // + * obj_filename(1:n) + endif endif c-------------------------------------------------------------------------- c Open the output file name and read the file header.