Molpro 2023.2.0
Webpage
Version
2023.2.0
Build Environment
- GCC 12.1.1 (gcc-toolset-12)
- Open MPI 4.1.5
- Eigen 3.4.0
- MKL 2023.2.0
Files Required
- molpro-2023.1.0.tar.gz
- ga-5.8.2.tar.gz
- work.patch
- patch-argos-binput.F
- patch-cic-ItfFortranInt.h
- patch-common_modules-common_cconf1
- Change some parameters for huge CI calculations and modify default path for temporary files.
- Patch files are placed at /apl/molpro/2023.2.0/patches directory.
- token
Build Procedure
#!/bin/sh
GA_VERSION=5.8.2
GA_ARCHIVE=/home/users/${USER}/Software/GlobalArrays/${GA_VERSION}/ga-${GA_VERSION}.tar.gz
MOLPRO_VERSION=2023.2.0
MOLPRO_DIRNAME=molpro-${MOLPRO_VERSION}
PARALLEL=12
BASEDIR=/home/users/${USER}/Software/Molpro/${MOLPRO_VERSION}
MOLPRO_TARBALL=${BASEDIR}/${MOLPRO_DIRNAME}.tar.gz
PATCH0=${BASEDIR}/work.patch
PATCH1=${BASEDIR}/patch-argos-binput.F
PATCH2=${BASEDIR}/patch-cic-ItfFortranInt.h
PATCH3=${BASEDIR}/patch-common_modules-common_cconf1
TOKEN=${BASEDIR}/token
WORKDIR=/gwork/users/${USER}
GA_INSTALLDIR=${WORKDIR}/ga-temporary
INSTALLDIR=/apl/molpro/${MOLPRO_VERSION}
#------------------------------------------
umask 0022
ulimit -s unlimited
export LANG=
export LC_ALL=C
export OMP_NUM_THREADS=1
cd $WORKDIR
if [ -d ga-${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 &
fi
module -s purge
module -s load gcc-toolset/12
module -s load openmpi/4.1.5/gcc12
module -s load eigen/3.4.0
tar zxf ${GA_ARCHIVE}
cd ga-${GA_VERSION}
export CFLAGS="-mpc80"
export FFLAGS="-mpc80"
export FCFLAGS="-mpc80"
export CXXFLAGS="-mpc80"
export F77=mpif90
export F90=mpif90
export FC=mpif90
export CC=mpicc
export CXX=mpicxx
export MPIF77=mpif90
export MPICC=mpicc
export MPICXX=mpicxx
export GA_FOPT="-O3"
export GA_COPT="-O3"
export GA_CXXOPT="-O3"
./autogen.sh
./configure --enable-i8 \
--with-mpi-pr \
--prefix=${GA_INSTALLDIR}
make -j ${PARALLEL}
make check
make install
# mkl for molpro
module -s load mkl/2023.2.0
cd ${WORKDIR}
tar zxf ${MOLPRO_TARBALL}
cd ${MOLPRO_DIRNAME}
patch -p0 < ${PATCH0}
patch -p0 < ${PATCH1}
patch -p0 < ${PATCH2}
patch -p0 < ${PATCH3}
export PATH="${GA_INSTALLDIR}/bin:$PATH" # where ga-config exists
CPPFLAGS="-I${GA_INSTALLDIR}/include" \
LDFLAGS="-L${GA_INSTALLDIR}/lib64" \
./configure --prefix=${INSTALLDIR} \
--enable-slater
make -j ${PARALLEL}
cp $TOKEN lib/.token
make tuning
MOLPRO_OPTIONS="" make quicktest
MOLPRO_OPTIONS="-n2" make test
make install
cp -a testjobs ${INSTALLDIR}/molpro*/
cp -a bench ${INSTALLDIR}/molpro*/