Gromacs 2018.1 for LX (intel)
ウェブページ
http://www.gromacs.org/バージョン
2018.1ビルド環境
- Intel Compiler 2018.2.199
- Intel MKL 2018 Update 2
- Intel MPI 2017.3.196
- cmake 3.8.2
ビルドに必要なファイル
- gromacs-2018.1.tar.gz
- (regressiontests-2018.1.tar.gz; テストセット)
ビルド手順
#!/bin/sh
VERSION=2018.1
INSTALL_PREFIX=/local/apl/lx/gromacs2018.1
BASEDIR=/home/users/${USER}
GROMACS_TARBALL=${BASEDIR}/gromacs-${VERSION}.tar.gz
WORKDIR=/work/users/${USER}
CMAKE=/local/apl/lx/cmake3.8.2/bin/cmake
#---------------------------------------------------------------------
umask 0022
cd ${WORKDIR}
if [ -d gromacs-${VERSION} ]; then
mv gromacs-${VERSION} gromacs_erase
rm -rf gromacs_erase &
fi
tar xzf ${GROMACS_TARBALL}
cd gromacs-${VERSION}
# compiler setting
export CC=icc
export CXX=icpc
export F77=ifort
export F90=ifort
export FC=ifort
# 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_FFT_LIBRARY=mkl \
-DREGRESSIONTEST_DOWNLOAD=OFF
make -j12 && 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_FFT_LIBRARY=mkl \
-DREGRESSIONTEST_DOWNLOAD=OFF
make -j12 && make install
cd ..
# compiler setting for MPI versions
export CC=mpiicc
export CXX=mpiicpc
export F77=mpiifort
export F90=mpiifort
export FC=mpiifort
# 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_FFT_LIBRARY=mkl \
-DREGRESSIONTEST_DOWNLOAD=OFF
make -j12 && 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_FFT_LIBRARY=mkl \
-DREGRESSIONTEST_DOWNLOAD=OFF
make -j12 && make install
cd ..