https://gitlab.com/Molcas/OpenMolcas
v20.10
#!/bin/sh
GA_VERSION=5.8
GA_DIR=/home/users/${USER}/Software/GlobalArrays/${GA_VERSION}
GA_SOURCE=${GA_DIR}/ga-${GA_VERSION}.zipWORKDIR=/work/users/${USER}
INSTALLDIR=/local/apl/lx/openmolcas20.10/ga-5.8#---------------------------------------------------------------------
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 &
fimodule purge
module load intel/19.1.2
module load mkl/2020.0.2
module load mpi/openmpi/3.1.0/intel20#tar zxf ${GA_SOURCE}
unzip ${GA_SOURCE}
cd ga-${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=mpicxxexport GA_FOPT="-O3 -ip -w -xHost"
export GA_COPT="-O3 -ip -w -xHost"
export GA_CXXOPT="-O3 -ip -w -xHost"sh autogen.sh
./configure --with-blas8=-mkl \
--with-scalapack8=-mkl \
--enable-i8 \
--prefix=${INSTALLDIR}make -j ${PARALLEL}
make check
make install
cp config.log ${INSTALLDIR}
#!/bin/sh
VERSION=v20.10
SOURCEDIR=/home/users/${USER}/Software/OpenMolcas/${VERSION}
TARBALL=${SOURCEDIR}/OpenMolcas-${VERSION}.tar.gzINSTALL_DIR=/local/apl/lx/openmolcas20.10
GAROOT=${INSTALL_DIR}/ga-5.8
PARALLEL=8WORKDIR=/work/users/${USER}
export GAROOT
#--------------------------------------------------------
umask 0022
ulimit -s unlimitedexport LANG=
export LC_ALL=Cmodule purge
module load intel/19.1.2
module load mkl/2020.0.2
module load mpi/openmpi/3.1.0/intel20
module load cmake/3.16.3cd $WORKDIR
if [ -d OpenMolcas-${VERSION} ]; then
mv OpenMolcas-${VERSION} OpenMolcas_tmp
rm -rf OpenMolcas_tmp
fitar zxf ${TARBALL}
cd OpenMolcas-${VERSION}
#git submodule update --init External/NECI
git submodule update --init External/libmsym
git submodule update --init External/efp# simply ridiculous.
uniq src/integral_util/drvefp.f src/integral_util/drvefp.f.tmp
mv -f src/integral_util/drvefp.f.tmp src/integral_util/drvefp.fmkdir build && cd build
export FC=mpif90
export CC=mpicc
export CXX=mpicxxcmake .. -DCMAKE_INSTALL_PREFIX=${INSTALL_DIR} \
-DMPI_Fortran_COMPILER=${FC} \
-DMPI_C_COMPILER=${CC} \
-DMPI_CXX_COMPILER=${CXX} \
-DMPI=ON \
-DGA=ON \
-DOPENMP=ON \
-DLINALG=MKL \
-DHDF5=ON \
-DTOOLS=ON \
-DFDE=ON \
-DEFPLIB=ON \
-DNECI=OFF \
-DMSYM=ON \
-DNEVPT2=OFF \
-DDMRG=OFFmake -j${PARALLEL}
export MOLCAS_NPROCS=1
export OMP_NUM_THREADS=1
pymolcas verify
export MOLCAS_NPROCS=2
export OMP_NUM_THREADS=2
pymolcas verifymake install
Global Arrays のテストは全て正常にパス。OpenMolcas のテスト結果は /local/apl/lx/openmolcas20.10/test_results 以下にコピーを配置してあります。