2021.4
#!/bin/sh
VERSION=2021.4
INSTALL_PREFIX=/local/apl/lx/gromacs${VERSION}-CUDABASEDIR=/home/users/${USER}/Software/Gromacs/${VERSION}/
GROMACS_TARBALL=${BASEDIR}/gromacs-${VERSION}.tar.gz
REGRESSION_TARBALL=${BASEDIR}/regressiontests-${VERSION}.tar.gz
WORKDIR=/work/users/${USER}
REGRESSION_PATH=${WORKDIR}/regressiontests-${VERSION}PARALLEL=12
export LANG=C#---------------------------------------------------------------------
umask 0022module purge
module load scl/devtoolset-9
#module load mpi/intelmpi/2019.8.254
module load mpi/intelmpi/2018.4.274
module load mkl/2020.0.2
module load cuda/11.1
module load cmake/3.16.3cd ${WORKDIR}
if [ -d gromacs-${VERSION} ]; then
mv gromacs-${VERSION} gromacs_erase
rm -rf gromacs_erase &
fiif [ -d regressiontests-${VERSION} ]; then
mv regressiontests-${VERSION} regressiontests_erase
rm -rf regressiontests_erase &
fitar xzf ${GROMACS_TARBALL}
tar xzf ${REGRESSION_TARBALL}
cd gromacs-${VERSION}# single precision, no MPI
mkdir rccs-s
cd rccs-s
cmake .. \
-DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
-DCMAKE_VERBOSE_MAKEFILE=ON \
-DCMAKE_C_COMPILER=gcc \
-DCMAKE_CXX_COMPILER=g++ \
-DGMX_MPI=OFF \
-DGMX_GPU=CUDA \
-DGMX_DOUBLE=OFF \
-DGMX_THREAD_MPI=ON \
-DGMX_BUILD_OWN_FFTW=ON \
-DREGRESSIONTEST_DOWNLOAD=OFF \
-DREGRESSIONTEST_PATH=${REGRESSION_PATH}
make -j${PARALLEL} && make check && make install
cd ..# single precision, with MPI
mkdir rccs-mpi-s
cd rccs-mpi-s
cmake .. \
-DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
-DCMAKE_VERBOSE_MAKEFILE=ON \
-DCMAKE_C_COMPILER=mpicc \
-DCMAKE_CXX_COMPILER=mpicxx \
-DGMX_MPI=ON \
-DGMX_GPU=CUDA \
-DGMX_DOUBLE=OFF \
-DGMX_THREAD_MPI=OFF \
-DGMX_BUILD_OWN_FFTW=ON \
-DREGRESSIONTEST_DOWNLOAD=OFF \
-DREGRESSIONTEST_PATH=${REGRESSION_PATH}
make -j${PARALLEL} && make check && make install
cd ..
Value of: energyValueInTest
Actual: 49.294784545898438
Expected: energyValueInReference
Which is: 49.294990539550781
Difference: 0.000205994 (54 single-prec. ULPs, rel. 4.18e-06)