OpenMolcas v21.10

Webpage

https://gitlab.com/Molcas/OpenMolcas

Version

v21.10

Build Environment

  • Intel Compiler 19.1.2 (intel parallel studio 2020 update 2)
  • Intel MKL 2020.0.2 (intel parallel studio 2020 update 2)
  • OpenMPI 3.1.0
  • cmake 3.16.3

Files Required

  • OpenMolcas.tar.gz
    • "git submodule" didn't work in source tree of release tarball. We built a tarball of v21.10 as described below.

[user@ccfep v21.10]$ git clone https://gitlab.com/Molcas/OpenMolcas.git
[user@ccfep v21.10]$ cd OpenMolcas
[user@ccfep OpenMolcas]$ git tag
molcas-8.4
molcas-8.4-sp1
v18.09
v19.11
v20.10
v21.02
v21.06
v21.10
[user@ccfep OpenMolcas]$ git checkout refs/tags/v21.10
[user@ccfep OpenMolcas]$ cd ../
[user@ccfep v21.10]$ tar zcvf OpenMolcas.tar.gz OpenMolcas/

  • ga-5.8.zip (Global Arrays)

Build Procedure

(We reused GlobalArrays of v20.10 installation via symbolic link /local/apl/lx/openmolcas21.10/ga-5.8.)

#!/bin/sh

VERSION=v21.10
SOURCEDIR=/home/users/${USER}/Software/OpenMolcas/${VERSION}
TARBALL=${SOURCEDIR}/OpenMolcas.tar.gz

INSTALL_DIR=/local/apl/lx/openmolcas21.10
GAROOT=${INSTALL_DIR}/ga-5.8 # reuse prev version's one
PARALLEL=8

WORKDIR=/work/users/${USER}

export GAROOT
#--------------------------------------------------------
umask 0022
ulimit -s unlimited

export LANG=
export LC_ALL=C

module purge
module load intel/19.1.2
module load mkl/2020.0.2
module load mpi/openmpi/3.1.0/intel20
module load cmake/3.16.3

cd $WORKDIR
if [ -d OpenMolcas ]; then
  mv OpenMolcas OpenMolcas_tmp
  rm -rf OpenMolcas_tmp
fi

tar zxf ${TARBALL}
cd OpenMolcas
git submodule update --init External/libmsym
git submodule update --init External/efp
git submodule update --init External/libwfa

mkdir build && cd build

export FC=mpif90
export CC=mpicc
export CXX=mpicxx

cmake .. -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 \
         -DMSYM=ON \
         -DNEVPT2=OFF \
         -DDMRG=OFF \
         -DWFA=ON

make -j${PARALLEL}

export MOLCAS_NPROCS=1
export OMP_NUM_THREADS=1
pymolcas verify

export MOLCAS_NPROCS=2
export OMP_NUM_THREADS=2
pymolcas verify

make install

Test

OpenMolcas test results are copied to /local/apl/lx/openmolcas21.10/test_results directory.

serial

  • grayzone: 834 Skipped (not enabled gromacs function)
  • there were no errors on manually tested extra/835.input (for WFA).

parallel

  • standard: all the tests passed
  • additional: following tests were skipped (not available). Other tests have passed without problems.
    • 310, 330, 339, 340, 341, 343, 344, 411, 806, 809, 810, 811, 812, 822, 855
  • grayzone: 834 Skipped.

Notes

  • Almost the same installation procedure as v20.10.
    • libwfa was enabled additionally in this build.
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