2018.1
#!/bin/sh
VERSION=2018.1
INSTALL_PREFIX=/local/apl/lx/gromacs2018.1BASEDIR=/home/users/${USER}
GROMACS_TARBALL=${BASEDIR}/gromacs-${VERSION}.tar.gz
WORKDIR=/work/users/${USER}CMAKE=/local/apl/lx/cmake3.8.2/bin/cmake
#---------------------------------------------------------------------
umask 0022cd ${WORKDIR}
if [ -d gromacs-${VERSION} ]; then
mv gromacs-${VERSION} gromacs_erase
rm -rf gromacs_erase &
fitar 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 ..
GPU版(intel 2015を使用)はgromacs2016.5と同様にtip4p関連でエラーが発生するため、インストールを保留。