Gromacs 2016.5 for LX with GPU support (gcc)
Webpage
http://www.gromacs.org/Version
2016.5Build Environment
- GCC 5.3.1
- Intel MKL 2018 Update 2
- Intel MPI 2017.3.196
- FFTW 3.3.2 (sse enabled)
- cmake 2.8.12.2
- CUDA 8.0.61
Files Required
- gromacs-2016.5.tar.gz
- (regressiontests-2016.5.tar.gz; testset)
Build Procedure
(Leading tabs in a block enclosed with "EOF" are replaced with spaces. Please beware when you use this script.)#!/bin/sh
VERSION=2016.5
SCL_TOOLSET=devtoolset-4
INSTALL_PREFIX=/local/apl/lx/gromacs2016.5-gnu-CUDA
BASEDIR=/home/users/${USER}
GROMACS_TARBALL=${BASEDIR}/gromacs-${VERSION}.tar.gz
#REGRESSION=${BASEDIR}/regressiontests-${VERSION} # unpacked
WORKDIR=/work/users/${USER}
#export OMP_NUM_THREADS=1
#---------------------------------------------------------------------
umask 0022
cd ${WORKDIR}
if [ -d gromacs-${VERSION} ]; then
mv gromacs-${VERSION} gromacs_erase
rm -rf gromacs_erase &
fi
tar xzf ${GROMACS_TARBALL}
cd gromacs-${VERSION}
# single precision, no MPI
scl enable ${SCL_TOOLSET} bash <<-EOF
mkdir rccs-gnu-s
cd rccs-gnu-s
cmake .. \
-DCMAKE_INSTALL_PREFIX=${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 -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-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 -j12 && make install
cd ..
EOF