2020.1.2
#!/bin/sh
GA_VERSION=5.7.2
MOLPRO_VERSION=2020.1.2
MOLPRO_DIRNAME=Molpro_release
PARALLEL=12
BASEDIR=/home/users/${USER}/Software/Molpro/2020.1.2
MOLPRO_TARBALL=${BASEDIR}/${MOLPRO_DIRNAME}.tar.gz
PATCH0=${BASEDIR}/work.patch
PATCH1=${BASEDIR}/binput.patch
TOKEN=${BASEDIR}/tokenWORKDIR=/work/users/${USER}
GA_INSTALLDIR=${WORKDIR}/ga-temporary
INSTALLDIR=/local/apl/lx/molpro${MOLPRO_VERSION}-intel#------------------------------------------
umask 0022
ulimit -s unlimitedexport LANG=
export LC_ALL=C
export OMP_NUM_THREADS=1cd $WORKDIR
if [ -d ga-${GA_VERSION} ]; then
mv ga-${GA_VERSION} ga_tmp
rm -rf ga_tmp &
fi
if [ -d ga-temporary ]; then
mv ga-temporary ga_tmp_tmp
rm -rf ga_tmp_tmp &
fi
if [ -d ${MOLPRO_DIRNAME} ]; then
mv ${MOLPRO_DIRNAME} molpro_tmp
rm -rf molpro_tmp &
fimodule purge
module load scl/devtoolset-6
module load intel/19.1.2
module load mpi/intelmpi/2018.4.274
module load mkl/2020.0.2#tar zxf /home/users/${USER}/Software/GlobalArrays/${GA_VERSION}/ga-${GA_VERSION}.tar.gz
unzip /home/users/${USER}/Software/GlobalArrays/${GA_VERSION}/ga-${GA_VERSION}.zip
cd ga-${GA_VERSION}export CFLAGS="-pc80"
export FFLAGS="-pc80"
export FCFLAGS="-pc80"
export CXXFLAGS="-pc80"export F77=mpiifort
export F90=mpiifort
export FC=mpiifort
export CC=mpiicc
export CXX=mpiicpc
export MPIF77=mpiifort
export MPICC=mpiicc
export MPICXX=mpiicpc
export GA_FOPT="-O3 -ip -w -xHost"
export GA_COPT="-O3 -ip -w -xHost"
export GA_CXXOPT="-O3 -ip -w -xHost"# --with-ofi failed...
./autogen.sh
./configure --with-blas8 \
--enable-i8 \
--prefix=${GA_INSTALLDIR}make -j ${PARALLEL}
make check
make install
cp config.log ${GA_INSTALLDIR}cd ../
tar zxf ${MOLPRO_TARBALL}
cd ${MOLPRO_DIRNAME}patch -p0 < ${PATCH0}
patch -p0 < ${PATCH1}export PATH="${GA_INSTALLDIR}/bin:$PATH" # where ga-config exists
CPPFLAGS="-I${GA_INSTALLDIR}/include" \
LDFLAGS="-L${GA_INSTALLDIR}/lib" \
./configure --prefix=${INSTALLDIR} \
--enable-integer8 \
--enable-slaterLD_LIBRARY_PATH_ESC=`echo $LD_LIBRARY_PATH | sed -e 's/\//\\\\\//g'`
sed -i -e "s/^VERBOSE.*$/VERBOSE=/" \
-e "s/^LD_ENV=.*$/LD_ENV=$LD_LIBRARY_PATH_ESC/" CONFIG
unset LD_LIBRARY_PATH_ESCmake -j ${PARALLEL}
cp $TOKEN lib/.tokenmake tuning
## manually modify tuning parameters!
#sed -i -e "s/tuning-mindgm.*/tuning-mindgm 0001/" \
# -e "s/tuning-mindgc.*/tuning-mindgc 0001/" \
# -e "s/tuning-mindgr.*/tuning-mindgr 0001/" \
# -e "s/tuning-mindgl.*/tuning-mindgl 0001/" \
# -e "s/tuning-mindgv.*/tuning-mindgv 0001/" lib/tuning.rcMOLPRO_OPTIONS=-n2 make quicktest
MOLPRO_OPTIONS=-n2 make test# failed tests
# loc_eom3.test and PNO-[RU]CCSD tests#make install
#install -m 644 lib/.token ${INSTALLDIR}/molpro*/lib
最後の install は手動で実行しています。