Molpro 2026.1.0

Webpage

https://www.molpro.net/

Version

2026.1.0

Build Environment

  • GCC 14.2.1 (gcc-toolset-14)
  • Intel MPI 2021.17.2
  • Eigen 3.4.0
  • AOCL 5.3.0 (gcc14.2.1) multi-threaded 

Files Required

  • molpro-2026.1.0.tar.gz
  • ga-5.9.2.tar.gz
  • hdf5-1.14.6.tar.gz
  • token

patch files

  • work.patch
  • patch-argos-binput.F
  • patch-cic-ItfFortranInt.h
  • patch-common_modules-common_cconf
    • Some parameter values for large CI calculations and default path of temporary directory were changed.
    • Patch files are available in /apl/molpro/2026.1.0/patches.

Build Procedure

Global Arrays 5.9.2

#!/bin/sh

VERSION=5.9.2
MOLPRO_VERSION=2026.1.0
BASEDIR=/home/users/${USER}/Software/GlobalArrays/${VERSION}
TARBALL=${BASEDIR}/ga-${VERSION}.tar.gz

WORKDIR=/gwork/users/${USER}
INSTALL_DIR=/apl/molpro/${MOLPRO_VERSION}/ga-${VERSION}

PARALLEL=12

# -----------------------------------------------------------------------
umask 0022
ulimit -s unlimited

export LANG=
export LC_ALL=C
export OMP_NUM_THREADS=1

cd ${WORKDIR}
if [ -d ga-${VERSION} ]; then
 mv ga-${VERSION} ga-erase
 rm -rf ga-erase &
fi

module -s purge
module -s load gcc-toolset/14
module -s load intelmpi/2021.17.2

tar xf ${TARBALL}
cd ga-${VERSION}

export CFLAGS="-mpc80"
export FFLAGS="-mpc80"
export FCFLAGS="-mpc80"
export CXXFLAGS="-mpc80"

./autogen.sh
CC=mpicc CXX=mpicxx FC=mpif90 ./configure \
 --prefix=${INSTALL_DIR} \
 --with-mpi-pr \
 --enable-i8 \
 --with-blas=no \
 --with-lapack=no \
 --with-scalapack=no \
 --disable-f77

make -j${PARALLEL}
make install
make check

HDF5 1.14.6

#!/bin/sh

VERSION=1.14.6
MOLPRO_VERSION=2026.1.0
BASEDIR=/home/users/${USER}/Software/HDF5/${VERSION}
TARBALL=${BASEDIR}/hdf5-${VERSION}.tar.gz

WORKDIR=/gwork/users/${USER}
INSTALL_PREFIX=/apl/molpro/${MOLPRO_VERSION}/hdf5-${VERSION}

PARALLEL=12

#---------------------------------------------------------------------
umask 0022
ulimit -s unlimited

export LANG=
export LC_ALL=C
export OMP_NUM_THREADS=1

module -s purge
module -s load gcc-toolset/14
module -s load intelmpi/2021.17.2

cd ${WORKDIR}
if [ -d hdf5-${VERSION} ]; then
 mv hdf5-${VERSION} hdf5-erase
 rm -rf hdf5-erase &
fi

tar zxf ${TARBALL}
cd hdf5-${VERSION}
mkdir build && cd build
cmake .. \
     -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
     -DHDF5_BUILD_FORTRAN=ON \
     -DHDF5_ENABLE_PARALLEL=ON \
     -DMPIEXEC_MAX_NUMPROCS=${PARALLEL}
make -j${PARALLEL}
make install
make test

Molpro

#!/bin/sh

VERSION=2026.1.0
GA_VERSION=5.9.2
HDF5_VERSION=1.14.6

DIRNAME=molpro-${VERSION}
BASEDIR=/home/users/${USER}/Software/Molpro/${VERSION}
TARBALL=${BASEDIR}/${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/${USER}
INSTALLDIR=/apl/molpro/${VERSION}
GA_ROOT=${INSTALLDIR}/ga-${GA_VERSION}
HDF5_ROOT=${INSTALLDIR}/hdf5-${HDF5_VERSION}

PARALLEL=12

# -----------------------------------------------------------------
umask 0022
ulimit -s unlimited

export LANG=
export LC_ALL=C
export OMP_NUM_THREADS=2

cd ${WORKDIR}
if [ -d ${DIRNAME} ]; then
 mv ${DIRNAME} molpro-erase
 rm -rf molpro-erase &
fi

module -s purge
module -s load gcc-toolset/14
module -s load intelmpi/2021.17.2
module -s load eigen/3.4.1
module -s load aocl/5.3.0/gcc14.2.1-mt

cd ${WORKDIR}
tar xf ${TARBALL}
cd ${DIRNAME}

patch -p0 < ${PATCH0}
patch -p0 < ${PATCH1}
patch -p0 < ${PATCH2}
patch -p0 < ${PATCH3}

export CFLAGS="-mpc80"
export FFLAGS="-mpc80"
export FCFLAGS="-mpc80"
export CXXFLAGS="-mpc80"
export CPPFLAGS="-I${GA_ROOT}/include -I${HDF5_ROOT}/include"
export LDFLAGS="-L${GA_ROOT}/lib -L${HDF5_ROOT}/lib"

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 PATH="${GA_ROOT}/bin:${PATH}" # where ga-config resides
export PATH="${HDF5_ROOT}/bin:${PATH}" # where h5pcc resides
export LD_LIBRARY_PATH="${HDF5_ROOT}/lib:${LD_LIBRARY_PATH}"

./configure --prefix=${INSTALLDIR} \
         --enable-aims \
         --enable-slater \
         --enable-openmp \
         --with-lapack="-lflame -lblis-mt -lm"

sed -i -e "s/lmolpro -lmolpro/lmolpro -lmolpro -Llibxc -lxcf03/" build/Makefile
make -j ${PARALLEL}
cp ${TOKEN} lib/.token

make install
MOLPRO_OPTIONS="" make quicktest
MOLPRO_OPTIONS="-n2" make test

cp -a testjobs ${INSTALLDIR}/molpro*
cp -a bench ${INSTALLDIR}/molpro*

Test Results

MPI_TEST_H5_f90_ph5_f90_filtered_writes_no_sel test of HDF-1.14.6 failed.
All the tests of GA and Molpro were passed successfully.

Notes

  • There was an error upon GA compilation with GCC15 (gcc-toolset/15).
    • (This error might be solved by adding a compiler option.)
  • AOCL version shows slightly better performance than OpenBLAS in CI calculations.
    • (AOCL is also employed in official binary.)
    • Performance improvement by OpenMP may not be significant.
  • To avoid error related to libxc, linker options for molpro were slightly modified. We have not performed a detailed investigation.
  • Intel MPI 2021.18 caused errors on tests of molpro (crashed unexpectedly?). Intel MPI 2021.17.* is free from this issue.