Gromacs 2019.4 for LX (gnu)
ウェブページ
バージョン
2019.4
ビルド環境
- Intel Parallel Studio XE 2018 update 4
- GCC 7.3.1 (Software Collections devtoolset-7)
- cmake 3.8.2
ビルドに必要なファイル
- gromacs-2019.4.tar.gz
- regressiontests-2019.4.tar.gz
ビルド手順
#!/bin/sh
VERSION=2019.4
INSTALL_PREFIX=/local/apl/lx/gromacs${VERSION}-gnu
BASEDIR=/home/users/${USER}/Software/Gromacs/${VERSION}/
GROMACS_TARBALL=${BASEDIR}/gromacs-${VERSION}.tar.gz
REGRESSION_TARBALL=${BASEDIR}/regressiontests-${VERSION}.tar.gz
WORKDIR=/work/users/${USER}
REGRESSION_PATH=${WORKDIR}/regressiontests-${VERSION}
PARALLEL=12
#---------------------------------------------------------------------
umask 0022
module purge
module load scl/devtoolset-7
module load intel_parallelstudio/2018update4
module load cmake/3.8.2
cd ${WORKDIR}
if [ -d gromacs-${VERSION} ]; then
mv gromacs-${VERSION} gromacs_erase
rm -rf gromacs_erase &
fi
if [ -d regressiontests-${VERSION} ]; then
mv regressiontests-${VERSION} regressiontests_erase
rm -rf regressiontests_erase &
fi
tar xzf ${GROMACS_TARBALL}
tar xzf ${REGRESSION_TARBALL}
cd gromacs-${VERSION}
# single precision, no MPI
mkdir rccs-s
cd rccs-s
cmake .. \
-DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
-DCMAKE_VERBOSE_MAKEFILE=ON \
-DGMX_MPI=OFF \
-DGMX_GPU=OFF \
-DGMX_DOUBLE=OFF \
-DGMX_THREAD_MPI=ON \
-DGMX_BUILD_OWN_FFTW=ON \
-DREGRESSIONTEST_DOWNLOAD=OFF \
-DREGRESSIONTEST_PATH=${REGRESSION_PATH}
make -j${PARALLEL} && make check && make install
cd ..
# double precision, no MPI
mkdir rccs-d
cd rccs-d
cmake .. \
-DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
-DCMAKE_VERBOSE_MAKEFILE=ON \
-DGMX_MPI=OFF \
-DGMX_GPU=OFF \
-DGMX_DOUBLE=ON \
-DGMX_THREAD_MPI=ON \
-DGMX_BUILD_OWN_FFTW=ON \
-DREGRESSIONTEST_DOWNLOAD=OFF \
-DREGRESSIONTEST_PATH=${REGRESSION_PATH}
make -j${PARALLEL} && make check && make install
cd ..
# compiler setting for MPI versions
export CC=mpicc
export CXX=mpicxx
export F77=mpif90
export F90=mpif90
export FC=mpif90
# single precision, with MPI
mkdir rccs-mpi-s
cd rccs-mpi-s
cmake .. \
-DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
-DCMAKE_VERBOSE_MAKEFILE=ON \
-DGMX_MPI=ON \
-DGMX_GPU=OFF \
-DGMX_DOUBLE=OFF \
-DGMX_THREAD_MPI=OFF \
-DGMX_BUILD_OWN_FFTW=ON \
-DREGRESSIONTEST_DOWNLOAD=OFF \
-DREGRESSIONTEST_PATH=${REGRESSION_PATH}
make -j${PARALLEL} && make check && make install
cd ..
# double precision, with MPI
mkdir rccs-mpi-d
cd rccs-mpi-d
cmake .. \
-DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
-DCMAKE_VERBOSE_MAKEFILE=ON \
-DGMX_MPI=ON \
-DGMX_GPU=OFF \
-DGMX_DOUBLE=ON \
-DGMX_THREAD_MPI=OFF \
-DGMX_BUILD_OWN_FFTW=ON \
-DREGRESSIONTEST_DOWNLOAD=OFF \
-DREGRESSIONTEST_PATH=${REGRESSION_PATH}
make -j${PARALLEL} && make check && make install
cd ..