NWChem 7.0.2
ウェブページ
https://nwchemgit.github.io/

バージョン
7.0.2

ビルド環境
Intel oneAPI Compiler Classic 2022.2.1
Intel MKL 2022.2.1
HPC-X 2.11

ビルドに必要なファイル
nwchem-7.0.2-release.revision-b9985dfa-src.2020-10-12.tar.bz2
runtest.md.mpi#!/bin/sh./runtests.mpi.unix procs 2 \na_k/nak \na_k/nak_md \crown/crown_md \ethanol/ethanol_md \ethanol/ethanol_ti \had/had_em \had/had_md \prep/a3n \prep/aal \prep/fsc \water/water_md

ビルド手順#!/bin/sh
VERSION=7.0.2INSTALL_PREFIX=/apl/nwchem/7.0.2
BASEDIR=/home/users/${USER}/Software/NWChem/7.0.2
TARBALL=${BASEDIR}/nwchem-7.0.2-release.revision-b9985dfa-src.2020-10-12.tar.bz2
WORKDIR=/gwork/users/${USER}RUNTESTMD=runtest.md.mpi
RUNTESTMD_PATH=${BASEDIR}/${RUNTESTMD}#--------------------------------------------------------------------umask 0022
export LANG=C
ulimit -s unlimited
module purge. ~/intel/oneapi/compiler/2022.2.1/env/vars.sh
module load mkl/2022.2.1
module load openmpi/4.1.4-hpcx/intel2022.2.1
cd ${WORKDIR}
if [ -d nwchem-${VERSION} ]; thenmv nwchem-${VERSION} nwchem-erase
rm -rf nwchem-erase &fitar jxf ${TARBALL}
export NWCHEM_TOP=${WORKDIR}/nwchem-${VERSION}
export NWCHEM_MODULES="all python"
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=MPI-PR
export USE_OPENMP=yexport USE_MPI=yexport USE_MPIF=yexport USE_MPIF4=yexport USE_NOFSCHECK=TRUE
export USE_NOIO=TRUE
export MRCC_METHODS=TRUE
export CCSDTQ=TRUE
export LIB_DEFINES=-DDFLT_TOT_MEM=180000000
export PYTHONVERSION=3.6
export BLAS_SIZE=8
export BLASOPT="-L${MKLROOT}/lib/intel64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl"
export LAPACK_SIZE=8
export LAPACK_LIB="${BLASOPT}"
export USE_SCALAPACK=yexport SCALAPACK_SIZE=8
export SCALAPACK="-L${MKLROOT}/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_blacs_openmpi_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core liomp5 -lpthread -lm -ldl"
export CC=icc
export FC=ifort
cd ${NWCHEM_TOP}/src# cheatmkdir ../binln -s /usr/libexec/platform-python3.6-config ../bin/python3.6-config
export PATH="${PATH}:${NWCHEM_TOP}/bin"make nwchem_config
make# involve also version info
cd ${NWCHEM_TOP}/src/util
make version
make
cd ${NWCHEM_TOP}/src
make link
cd ${NWCHEM_TOP}# installation; assume INSTALL_PREFIX directory already exists
cp -fr LICENSE.TXT README.md release.notes.* examples ${INSTALL_PREFIX}
mkdir ${INSTALL_PREFIX}/bin
mkdir ${INSTALL_PREFIX}/data
cp -f ${NWCHEM_TOP}/bin/${NWCHEM_TARGET}/nwchem ${INSTALL_PREFIX}/bin
chmod 755 ${INSTALL_PREFIX}/bin/nwchem
cp -fr ${NWCHEM_TOP}/src/data${INSTALL_PREFIX}

cp -fr ${NWCHEM_TOP}/src/basis/libraries ${INSTALL_PREFIX}/data

cp -fr ${NWCHEM_TOP}/src/nwpw/libraryps ${INSTALL_PREFIX}/data# create default.nwchemrc
cat << EOS > ${INSTALL_PREFIX}/default.nwchemrc
nwchem_basis_library ${INSTALL_PREFIX}/data/libraries/
nwchem_nwpw_library ${INSTALL_PREFIX}/data/libraryps/
ffield amber
amber_1 ${INSTALL_PREFIX}/data/amber_s/amber_2 ${INSTALL_PREFIX}/data/amber_q/
amber_3 ${INSTALL_PREFIX}/data/amber_x/
amber_4 ${INSTALL_PREFIX}/data/amber_u/
spce${INSTALL_PREFIX}/data/solvents/spce.rst

charmm_s ${INSTALL_PREFIX}/data/charmm_s/
charmm_x ${INSTALL_PREFIX}/data/charmm_x/
EOS# run test
export NWCHEM_EXECUTABLE=${INSTALL_PREFIX}/bin/nwchem
export OMP_NUM_THREADS=1# some tests need this...
cp -f ${INSTALL_PREFIX}/default.nwchemrc ~/.nwchemrc
cd ${NWCHEM_TOP}/QA./doqmtests.mpi 2 >& doqmtests.mpi.log
cp -f ${RUNTESTMD_PATH} .
sh ${RUNTESTMD} >& runtest.md.mpi.log
mkdir ${INSTALL_PREFIX}/testlog
cp -fr doqmtests.mpi.log runtest.md.mpi.log testoutputs/ ${INSTALL_PREFIX}/testlog

メモexport ARMCI_NETWORK=OPENIB の場合は並列数を上げた時に正常に計算できない問題。MPI-PR に変更で問題が解消。