OpenMolcas v23.06
Webpagehttps://gitlab.com/Molcas/OpenMolcas

Versionv23.06

Build Environment
GCC 9.2.1
Intel MKL 2023.1.0
HPC-X 2.11 (Open MPI 4.1.4)

Files Required
OpenMolcas.tar.gz (git cloned directory was tar-gzipped)
ga-5.8.2.tar.gz

Build Procedure
GlobalArrays#!/bin/sh
GA_VERSION=5.8.2
GA_DIR=/home/users/${USER}/Software/GlobalArrays/${GA_VERSION}
GA_SOURCE=${GA_DIR}/ga-${GA_VERSION}.tar.gz
WORKDIR=/gwork/users/${USER}INSTALLDIR=/apl/openmolcas/v23.06/ga-5.8.2#--------------------------------------------------------------------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
module purge
module load gcc-toolset/9
module load mkl/2023.1.0
module load openmpi/4.1.4-hpcx/gcc9
tar zxf ${GA_SOURCE}
cd ga-${GA_VERSION}
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"sh autogen.sh./configure --with-blas8=-mkl \--with-scalapack8=-mkl \--with-openib \--enable-i8 \--prefix=${INSTALLDIR}
make -j ${PARALLEL}
make install
make checkcp config.log ${INSTALLDIR}OpenMolcas#!/bin/sh
VERSION=v23.06
SOURCEDIR=/home/users/${USER}/Software/OpenMolcas/${VERSION}TARBALL=${SOURCEDIR}/OpenMolcas.tar.gz
INSTALL_DIR=/apl/openmolcas/${VERSION}GAROOT=${INSTALL_DIR}/ga-5.8.2
PARALLEL=8
WORKDIR=/gwork/users/${USER}
VERIFYTMP=/gwork/users/${USER}/openmolcas-tmp-v23.06-gcc9-openib# note: locally installed pyparsing was used in the installation
PATCH=${SOURCEDIR}/cmakelists.patch
export GAROOT#-------------------------------------------------------umask 0022
ulimit -s unlimited
export LANG=
export LC_ALL=C
export MOLCAS_TIMELIM=1800
module purge
module load gcc-toolset/9
module load mkl/2023.1.0
module load openmpi/4.1.4-hpcx/gcc9
cd $WORKDIR
if [ -d OpenMolcas ]; then
mv OpenMolcas OpenMolcas_tmp
rm -rf OpenMolcas_tmp &fitar zxf ${TARBALL}
cd OpenMolcas
git submodule update --init External/libmsym
git submodule update --init External/efp
git submodule update --init External/libwfa
sed -i -e "/environ/s/= 1/= '1'/" \-e "/environ/s/= opt\['parallel'\]/= str(opt['parallel'])/" \sbin/verify
mkdir build && cd build
export FC=mpif90
export CC=mpicc
export CXX=mpicxx
PYTHONEXE=/usr/bin/python3.6
PYTHONINC=/usr/include/python3.6
PYTHONLIB=/usr/lib64/python3.6
cmake .. -DCMAKE_INSTALL_PREFIX=${INSTALL_DIR} \-DMPI_Fortran_COMPILER=${FC} \-DMPI_C_COMPILER=${CC} \-DMPI_CXX_COMPILER=${CXX} \-DPython_EXECUTABLE=${PYTHONEXE} \-DPython_INCLUDE_DIR=${PYTHONINC} \-DPython_LIBRARY=${PYTHONLIB} \-DMPI=ON \-DGA=ON \-DOPENMP=ON \-DLINALG=MKL \-DHDF5=ON \-DTOOLS=ON \-DFDE=ON \-DEFPLIB=ON \-DMSYM=ON \-DNEVPT2=OFF \-DDMRG=OFF \-DWFA=ON
make -j${PARALLEL}
mkdir -p ${VERIFYTMP}
export OMP_NUM_THREADS=2./pymolcas verify --parallel 4 --tmp ${VERIFYTMP}
make install

Tests
Serial version:
grayzone:832 (only serial version tested): minor numerical error
grayzone:898 (only serial version tested): numerical error
Parallel version (4 MPI, 2 OpenMP):
additional:221: it took too much time and timed out eventually.
additional:826: INTERNAL ERROR(OpenMP is applied only for external libraries such as MKL)

Notes
Copy of testlog is available in /apl/openmolcas/v23.06/test_results.
Error of additional:221 and 826 for parallel version is very hard to avoid.
GA compiled with -with-mpi-pr or --with-mpi-mt do not work well with openmolcas. --mpi-pt might result in thesame error (not yet tried).
GA built with --with-mpi, --with-mpi-ts, --with-mpi-spawn, --with-mpi3, or --with-openib work fine withopenmolcas. But the errors above do not disappear.
Changing gcc version (8,9,10,11) doesn't help.
Replacing MKL with OpenBLAS (ilp64 version) does not help, either.
Intel compiler version (with Intel MPI) met the same issue. Some of openmolcas tests were failed additionally.