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-gnu-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}# single precision, no MPI
mkdir rccs-gnu-cuda
cd rccs-gnu-cuda
cmake .. \
-DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
-DCMAKE_VERBOSE_MAKEFILE=ON \
-DGMX_MPI=OFF \
-DGMX_GPU=ON \
-DGMX_DOUBLE=OFF \
-DGMX_THREAD_MPI=ON \
-DGMX_FFT_LIBRARY=fftw3 \
-DREGRESSIONTEST_DOWNLOAD=OFF
make -j12 && make install
cd ..# compiler setting for MPI versions
export CC=mpicc
export CXX=mpicxx
export F77=mpif90
export F90=mpif90
export FC=mpif90# single precision, with MPI
mkdir rccs-gnu-cuda-mpi
cd rccs-gnu-cuda-mpi
cmake .. \
-DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
-DCMAKE_VERBOSE_MAKEFILE=ON \
-DGMX_MPI=ON \
-DGMX_GPU=ON \
-DGMX_DOUBLE=OFF \
-DGMX_THREAD_MPI=OFF \
-DGMX_FFT_LIBRARY=fftw3 \
-DREGRESSIONTEST_DOWNLOAD=OFF
make -j12 && make install
cd ..