OpenMolcas v24.10

ウェブページ

https://gitlab.com/Molcas/OpenMolcas

バージョン

v24.10

ビルド環境

  • GCC 9.2.1
  • Intel MKL 2023.2.0
  • HPC-X 2.13 (Open MPI 4.1.5)

ビルドに必要なファイル

  • OpenMolcas.tar.gz (git clone したディレクトリを tar.gz 化)
  • ga-5.8.2.tar.gz
  • drvefp.patch

--- drvefp.F90    2024-11-01 13:35:56.000000000 +0900
+++ drvefp.diff    2024-11-06 16:22:58.000000000 +0900
@@ -19,7 +19,7 @@
use EFP_Module, only: Coor_Type, EFP_Coors, EFP_Instance, FRAG_Type, nEFP_FRAGMENTS
use EFP, only: EFP_Add_Fragment, EFP_Add_Potential, EFP_Create, EFP_Get_Frag_Atom_Count, EFP_Prepare, &
               EFP_Set_Electron_Density_Field_FN, EFP_Set_Frag_Coordinates
-use Definitions, only: wp, iwp
+use Definitions, only: wp, iwp, u6

implicit none
logical(kind=iwp), intent(in) :: First

  • molcas_electron_density_field_fn.patch

--- molcas_electron_density_field_fn.F90    2024-11-01 13:35:56.000000000 +0900
+++ molcas_electron_density_field_fn.diff    2024-11-06 16:27:09.000000000 +0900
@@ -63,6 +63,8 @@

Molcas_ELECTRON_DENSITY_FIELD_FN = EFP_RESULT_SUCCESS

+end function Molcas_ELECTRON_DENSITY_FIELD_FN
+
#elif ! defined (EMPTY_FILES)

! Some compilers do not like empty files
 

ビルド手順

GlobalArrays

#!/bin/sh
set -e

GA_VERSION=5.8.2
GA_DIR=/home/users/${USER}/Software/ga/${GA_VERSION}
GA_SOURCE=${GA_DIR}/v${GA_VERSION}.tar.gz

WORKDIR=/gwork/users/${USER}
INSTALLDIR=/apl/openmolcas/v24.10/ga-5.8.2

#---------------------------------------------------------------------
if [ ! -f "${GA_SOURCE}" ]; then
   echo "Error: Source file ${GA_SOURCE} not found"
   exit 1
fi

umask 0022
ulimit -s unlimited
export LANG=
export LC_ALL=C
export OMP_NUM_THREADS=1

cd $WORKDIR
if [ -d ga-${GA_VERSION} ]; then
   echo "Removing existing build directory..."
   mv ga-${GA_VERSION} ga_tmp
   rm -rf ga_tmp &
fi

# Load required modules
echo "Loading required modules..."
module purge

module -s load gcc-toolset/9
module -s load mkl/2023.2.0
module -s load openmpi/4.1.5-hpcx/gcc9

# Quick check for MPI compiler
if ! command -v mpicc >/dev/null 2>&1; then
   echo "Error: MPI compilers not found after loading modules"
   exit 1
fi

# Extract source
echo "Extracting source code..."
tar zxf ${GA_SOURCE}
cd ga-${GA_VERSION}

# Set compilation environment
export F77=mpif90 F90=mpif90 FC=mpif90
export CC=mpicc CXX=mpicxx
export MPIF77=mpif90 MPICC=mpicc MPICXX=mpicxx
export GA_FOPT="-O3" GA_COPT="-O3" GA_CXXOPT="-O3"

# Build and install
echo "Running autogen..."
sh autogen.sh

echo "Configuring..."
./configure --with-blas8=-mkl \
          --with-scalapack8=-mkl \
          --with-openib \
          --enable-i8 \
          --prefix=${INSTALLDIR}

echo "Building with ${PARALLEL} parallel jobs..."
make -j ${PARALLEL}

echo "Installing..."
make install

echo "Running tests..."
make check

# Save build configuration
echo "Saving configuration log..."
cp config.log ${INSTALLDIR}

echo "Installation completed successfully"

OpenMolcas

#!/bin/sh

VERSION=v24.10
SOURCEDIR=/home/users/${USER}/Software/openmolcas/${VERSION}
TARBALL=${SOURCEDIR}/OpenMolcas.tar.gz
INSTALL_DIR=/apl/openmolcas/${VERSION}
GAROOT=${INSTALL_DIR}/ga-5.8.2
PARALLEL=1
WORKDIR=/gwork/users/${USER}
VERIFYTMP=/gwork/users/${USER}/openmolcas-tmp-${VERSION}-gcc9-openib

# Check if required files exist
if [ ! -f "${TARBALL}" ]; then
   echo "Error: Tarball not found at ${TARBALL}"
   exit 1
fi

PATCH=${SOURCEDIR}/cmakelists.patch
export GAROOT

#--------------------------------------------------------
umask 0022
ulimit -s unlimited
export LANG=
export LC_ALL=C
export MOLCAS_TIMELIM=1800

module purge
module -s load gcc-toolset/9
module -s load mkl/2023.2.0
module -s load openmpi/4.1.5-hpcx/gcc9

cd $WORKDIR || exit 1

if [ -d OpenMolcas ]; then
   mv OpenMolcas OpenMolcas_tmp
   rm -rf OpenMolcas_tmp &
fi

tar zxf ${TARBALL} || { echo "Failed to extract tarball"; exit 1; }
cd OpenMolcas || exit 1

Git submodule updates with error checking
for module in "External/libmsym" "External/efp" "External/libwfa"; do
   echo "Updating submodule: $module"
   git submodule update --init $module || { echo "Failed to update submodule: $module"; exit 1; }
done

sed -i -e "/environ/s/= 1/= '1'/" \
      -e "/environ/s/= opt\['parallel'\]/= str(opt['parallel'])/" \
      sbin/verify

cd src/integral_util/
patch < ${SOURCEDIR}/drvefp.patch
patch < ${SOURCEDIR}/molcas_electron_density_field_fn.patch
cd -

mkdir -p build && cd build || exit 1

export FC=mpif90
export CC=mpicc
export CXX=mpicxx
PYTHONEXE=/usr/bin/python3.6
PYTHONINC=/usr/include/python3.6
PYTHONLIB=/usr/lib64/python3.6

Check if Python executable exists
if [ ! -f "${PYTHONEXE}" ]; then
   echo "Error: Python executable not found at ${PYTHONEXE}"
   exit 1
fi

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 || { echo "CMake configuration failed"; exit 1; }

make -j${PARALLEL} || { echo "Make failed"; exit 1; }

mkdir -p ${VERIFYTMP}
export OMP_NUM_THREADS=2
time ./pymolcas verify --parallel 4 --tmp ${VERIFYTMP}

make install || { echo "Installation failed"; exit 1; }

echo "Installation completed successfully"

テスト

並列版(4 MPI, 2 OpenMP を指定)は以下のテストでエラー

  • additional:221: rank 2のプロセスで浮動小数点例外(Floating point exception)が発生
  • additional:826: INTERNAL ERROR
  • grayzone:898: 結果がリファレンスと大きく異なっている

メモ

  • テスト結果のコピーは /apl/openmolcas/v24.10/test_results にあります。
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