GAMESS 2021 R1 (2021Jun30)
Webpagehttps://www.msg.chem.iastate.edu/gamess/index.html

Version2021 R1 (2021Jun30)

Build EnvironmentIntel Parallel Studio XE 2019 update 5cmake 3.16.3

Files Required
gamess-current.tar.gz (version Jun 30, 2020)
gmsnbo.i8.a (NBO7.0)
rungms_rccs (see installed rungms)
exam43.patch--- tests/standard/exam43.inp.orig

2018-03-13 11:58:15.322187865 +0900+++ tests/standard/exam43.inp 2018-03-13 11:58:32.049289234 +0900@@ -48,7 +48,7 @@! geometry in $DATA, although this is not necessary.
!
$contrl scftyp=rhf runtyp=g3mp2 $end
- $system timlim=2 mwords=2 memddi=5 $end
+ $system timlim=2 mwords=10 memddi=5 $end
$scf

dirscf=.true. $end

$data
Methane...G3(MP2,CCSD(T))

pbs_remsh#!/bin/sh
host="$1"
shift/usr/bin/ssh -n "$host" env PBS_JOBID="$PBS_JOBID" pbs_attach $*Build Procedure#!/bin/sh
VERSION=2021Jun30
DIRNAME=gamess${VERSION}
INSTDIR=/local/apl/lx/${DIRNAME}#INSTDIR=/home/users/qf7/Software/GAMESS/${DIRNAME}/gamess-test# files and patches
MYROOT="/home/users/${USER}/Software/GAMESS/gamess${VERSION}"GAMESS_TARBALL="${MYROOT}/gamess-current.tar.gz"
GAMESS_NBOI8A="${MYROOT}/gmsnbo.i8.a"
PATCH_EXAM43="${MYROOT}/exam43.patch"
RUNGMS_RCCS="${MYROOT}/rungms_rccs"
PBS_REMSH="${MYROOT}/pbs_remsh"
PARALLEL=12#----------------------------------------------------------------------------umask 0022
export LANG=C

export LC_ALL=C
module purge
module load cmake/3.16.3#module load intel_parallelstudio/2020update2
module load intel_parallelstudio/2019update5#module load intel_parallelstudio/2017update8#module load intel_parallelstudio/2018update4
IFORTVER=19
cd ${INSTDIR}if [ -d gamess ]; then
mv gamess gamess-erase
rm -rf gamess-erase &fi
tar zxf ${GAMESS_TARBALL}
mv ${INSTDIR}/gamess/* .
rm -rf ${INSTDIR}/gamess # maybe already empty
sed -i -e "s/GMS_OPENMP='false'/GMS_OPENMP='true'/" config# -xHost causes errors in some of tests#sed -i -e "s/EXTRAOPT -warn/EXTRAOPT -xHost -warn/" compsed -i -e "s/ext=log/ext=gamess/" tests/standard/checktst
for f in comp compall config lked gms-files.csh runall ddi/compddi \tools/remd.csh tools/libxc/download-libxc.csh; do
sed -i -e "1s/.*/#\!\/bin\/csh -f/" $fdonepatch -p0 < ${PATCH_EXAM43}
cp ${PBS_REMSH} .
expect << EXPECT
spawn csh -f ./config
expect "After the new window is open"
send "\r"expect "please enter your target machine name:"send "linux64\r"
expect "GAMESS directory?"
send "${INSTDIR}\r"
expect "GAMESS build directory?"
send "${INSTDIR}\r"
expect "Version?"
send "\r"expect "Please enter your choice of FORTRAN:"
send "ifort\r"
expect "Version?"
send "${IFORTVER}\r"
expect "hit <ENTER> to continue to the math library setup."
send "\r"expect "Enter your choice of 'mkl' or 'atlas' or 'acml' or 'libflame' or 'openblas' or 'pgiblas' or 'armpl' or 'none':"send "mkl\r"
expect "MKL pathname?"
send "${MKLROOT}\r"
expect "MKL version (or 'proceed')?"send "proceed\r"
expect "please hit <ENTER> to set up your network for Linux clusters."
send "\r"expect "communication library ('serial','sockets' or 'mpi' or 'mixed')?"send "sockets\r"
expect "Optional: Build LibXC interface? (yes/no): "send "yes\r"
expect "Please hit <ENTER>"
send "\r"expect "Optional: Build Michigan State University CCT3 & CCSD3A methods?"

send "yes\r"
expect "Do you want to try LIBCCHEM"
send "no\r"
expect eof
EXPECT
make ddi# do libxc first (according to the installation guide)csh -f ./tools/libxc/download-libxc.csh
make -j ${PARALLEL} libxc
make modules
make -j ${PARALLEL}GAMESS_NBOI8A_ESC=`echo ${GAMESS_NBOI8A} | sed -e 's/\//\\\\\//g'`sed -i -e "s/NBO=false/NBO=true/" lked
sed -i -e "s/NBOLIB=.*/NBOLIB=${GAMESS_NBOI8A_ESC}/" lked
sed -i -e "s/LDOPTS='-i8'/LDOPTS='-static-intel -i8'/" lked
# retrycsh -f ./lked
mv rungms rungms.origcp ${RUNGMS_RCCS} ./rungms
chmod -R o-rwx source object libcchemchmod -R o-rwx ddi/src ddi/server ddi/oldddi ddi/kickoff
find . -name "src" | xargs chmod -R o-rwx# ---- tests
export OMP_NUM_THREADS=8
make checktest
make clean_exams
export OMP_NUM_THREADS=1
TEST_LIST="eda qmefpea efp-ci standard"# Excluded tests# cim: does not run with parallel, and ksh not avail# efmo: not enough memory? problem of input?
# excitatinos: no avail test for parallel?
# neb: too longfor tp in $TEST_LIST; domake checktest NCPUS=8 EXAM_PATH=$tpdone
ipcrm -aNotes"sockets" type communication is employed for DDI as the pervious versions to avoid slow down caused by OmniPath software.
Libcchem enabled build is expected to be influenced by the issue just above. We thus didn't try libcchem version.