2016.5
#!/bin/sh
VERSION=2016.5
INSTALL_PREFIX=/local/apl/lx/gromacs2016.5-CUDA9BASEDIR=/home/users/${USER}
GROMACS_TARBALL=${BASEDIR}/gromacs-${VERSION}.tar.gzWORKDIR=/work/users/${USER}
#REGRESSION=${WORKDIR}/regressiontests-${VERSION} # unpackedPARALLEL=8
# intel17+cuda-9.1
. /local/apl/lx/intel2017update4/bin/compilervars.sh intel64
export PATH=/local/apl/lx/cuda-9.1/bin${PATH:+:${PATH}}
export LD_LIBRARY_PATH=/local/apl/lx/cuda-9.1/lib64${LD_LIBRARY_PATH:+:${LD_LIBRARY_PATH}}#---------------------------------------------------------------------
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=${INSTALL_PREFIX} \
-DCMAKE_VERBOSE_MAKEFILE=ON \
-DGMX_MPI=OFF \
-DGMX_GPU=ON \
-DGMX_DOUBLE=OFF \
-DGMX_THREAD_MPI=ON \
-DGMX_FFT_LIBRARY=mkl \
-DGMX_USE_NVML=OFF \
-DREGRESSIONTEST_DOWNLOAD=OFF
make -j${PARALLEL} && 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=${INSTALL_PREFIX} \
-DCMAKE_VERBOSE_MAKEFILE=ON \
-DGMX_MPI=ON \
-DGMX_GPU=ON \
-DGMX_DOUBLE=OFF \
-DGMX_USE_NVML=OFF \
-DGMX_THREAD_MPI=OFF \
-DGMX_FFT_LIBRARY=mkl \
-DREGRESSIONTEST_DOWNLOAD=OFF
make -j${PARALLEL} && make install
cd ..