Molpro 2024.3.0

Webpage

https://www.molpro.net/

Version

2024.3.0

Build Environment

  • GCC 13.1.1 (gcc-toolset-13)
  • Intel MPI 2021.14
  • Eigen 3.4.0
  • MKL 2025.0

Files Required

  • molpro-2024.3.0.tar.gz
  • ga-5.8.2.tar.gz
  • work.patch
  • patch-argos-binput.F
  • patch-cic-ItfFortranInt.h
  • patch-common_modules-common_cconf
    • Parameter values for large CI calculations and default path of temporary directory were changed.
    • Patch files are available in /apl/molpro/2024.2.0/patches.
  • 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=2024.3.0
MOLPRO_DIRNAME=molpro-${MOLPRO_VERSION}
BASEDIR=/home/users/${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_cconf

TOKEN=${BASEDIR}/token

WORKDIR=/gwork/users/${USER}
GA_INSTALLDIR=${WORKDIR}/ga-temporary
INSTALLDIR=/apl/molpro/${MOLPRO_VERSION}

PARALLEL=12

#------------------------------------------
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/13
module -s load intelmpi/2021.14
module -s load eigen/3.4.0

#unzip -q ${GA_ARCHIVE}
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/2025.0

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*

Tests

All the tests have passed successfully.

メモ

  • The same build procedure as 2024.2.0. (MKL and Intel MPI versions are different, though.)
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