2016.6
#!/bin/sh
VERSION=2016.6
SCL_TOOLSET=devtoolset-4
INSTALL_PREFIX=/local/apl/lx/gromacs2016.6-gnu-CUDABASEDIR=/home/users/${USER}/Software/Gromacs/${VERSION}/
GROMACS_TARBALL=${BASEDIR}/gromacs-${VERSION}.tar.gzWORKDIR=/work/users/${USER}
REGRESSION=${WORKDIR}/regressiontests-${VERSION} # unpackedPARALLEL=12
module purge
module load scl/${SCL_TOOLSET}
module load intel_parallelstudio/2017update8
module load cuda/9.1export LANG=C
export LC_ALL=C#---------------------------------------------------------------------
umask 0022cd ${WORKDIR}
if [ -d gromacs-${VERSION} ]; then
mv gromacs-${VERSION} gromacs_erase
rm -rf gromacs_erase &
fitar xzf ${GROMACS_TARBALL}
cd gromacs-${VERSION}# single precision, no MPI
mkdir rccs-gnu-s
cd rccs-gnu-s
cmake .. \
-DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
-DCMAKE_VERBOSE_MAKEFILE=ON \
-DGMX_MPI=OFF \
-DGMX_GPU=ON \
-DGMX_DOUBLE=OFF \
-DGMX_THREAD_MPI=ON \
-DGMX_FFT_LIBRARY=fftw3 \
-DGMX_USE_NVML=OFF \
-DREGRESSIONTEST_DOWNLOAD=OFF
make -j${PARALLEL} && 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-gnu-mpi-s
cd rccs-gnu-mpi-s
cmake .. \
-DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
-DCMAKE_VERBOSE_MAKEFILE=ON \
-DGMX_MPI=ON \
-DGMX_GPU=ON \
-DGMX_DOUBLE=OFF \
-DGMX_USE_NVML=OFF \
-DGMX_THREAD_MPI=OFF \
-DGMX_FFT_LIBRARY=fftw3 \
-DREGRESSIONTEST_DOWNLOAD=OFF
make -j${PARALLEL} && make install
cd ..