5.1.5
#!/bin/sh
VERSION=5.1.5
GROMACS_TARBALL=/home/users/${USER}/gromacs-${VERSION}.tar.gz
#REGRESSION=/home/users/${USER}/regressiontests-${VERSION} # unpackedINSTALL_PREFIX=/local/apl/lx/gromacs515-CUDA
WORKDIR=/work/users/${USER}#---------------------------------------------------------------------
umask 0022cd ${WORKDIR}
if [ -d gromacs-${VERSION} ]; then
mv gromacs-${VERSION} gromacs_erase
rm -rf gromacs_erase &
fitar xzf ${GROMACS_TARBALL}
cd gromacs-${VERSION}# intel 15 or 16 is required for cuda-8.0
. /local/apl/lx/intel2015update1/bin/compilervars.sh intel64# compiler setting for single node versions
export CC=icc
export CXX=icpc
export F77=ifort
export F90=ifort
export FC=ifort# single precision, no MPI
mkdir rccs-cuda
cd rccs-cuda
cmake .. \
-DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
-DCMAKE_VERBOSE_MAKEFILE=ON \
-DGMX_MPI=OFF \
-DGMX_GPU=ON \
-DGMX_DOUBLE=OFF \
-DGMX_THREAD_MPI=ON \
-DGMX_FFT_LIBRARY=mkl \
-DREGRESSIONTEST_DOWNLOAD=OFF
make -j12 && make install
cd ..# corresponding version of intel MPI
. /local/apl/lx/intel2015update1/impi/5.0.2.044/intel64/bin/mpivars.sh# compiler setting for MPI versions
export CC=mpiicc
export CXX=mpiicpc
export F77=mpiifort
export F90=mpiifort
export FC=mpiifort# single precision, with MPI
mkdir rccs-cuda-mpi
cd rccs-cuda-mpi
cmake .. \
-DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
-DCMAKE_VERBOSE_MAKEFILE=ON \
-DGMX_MPI=ON \
-DGMX_GPU=ON \
-DGMX_DOUBLE=OFF \
-DGMX_THREAD_MPI=OFF \
-DGMX_FFT_LIBRARY=mkl \
-DREGRESSIONTEST_DOWNLOAD=OFF
make -j12 && make install
cd ..