https://www.r-ccs.riken.jp/labs/cbrt/
1.4.0
#!/bin/sh
VERSION=1.4.0
BASEDIR=/home/users/${USER}/Software/GENESIS/${VERSION}
SRC_TARBALL=${BASEDIR}/genesis-${VERSION}.tar.bz2
TESTS_TARBALL=${BASEDIR}/tests-${VERSION}.tar.bz2INSTALLDIR=/local/apl/lx/genesis140
WORKDIR=/work/users/${USER}
BUILDDIR=${WORKDIR}/genesis-${VERSION}
TESTSDIR=${WORKDIR}/tests-${VERSION}PARALLEL=12
PARALLEL_TESTS=8# ----------------------------------------------------------------------------
umask 0022module purge
module load intel_parallelstudio/2018update4export LANG=C
export LC_ALL=C
export OMP_NUM_THREADS=1cd ${WORKDIR}
if [ -d genesis-${VERSION} ]; then
mv genesis-${VERSION} genesis-erase
rm -rf genesis-erase &
fiif [ -d tests-${VERSION} ]; then
mv tests-${VERSION} tests-erase
rm -rf tests-erase &
fitar jxf ${SRC_TARBALL}
tar jxf ${TESTS_TARBALL}cd ${BUILDDIR}
FC=mpiifort CC=mpiicc ./configure --prefix=${INSTALLDIR}make depend
# ad hoc work around; dependency solving script does not take care #include
sed -i -e "/^pr_huge_molecule.o/s/$/ pr_huge_molecule_file.o/" src/spdyn/Makefile.dependsmake -j ${PARALLEL} && make install
ATDYN=${INSTALLDIR}/bin/atdyn
SPDYN=${INSTALLDIR}/bin/spdyncd ${TESTSDIR}/regression_test
# atdyn tests; basic and special one
./test.py "mpirun -np ${PARALLEL_TESTS} $ATDYN"
./test_vib.py "mpirun -np ${PARALLEL_TESTS} $ATDYN"# spdyn tests
./test.py "mpirun -np ${PARALLEL_TESTS} $SPDYN"
./test_remd.py "mpirun -np ${PARALLEL_TESTS} $SPDYN"
./test_rpath.py "mpirun -np ${PARALLEL_TESTS} $SPDYN"
./test_gamd.py "mpirun -np ${PARALLEL_TESTS} $SPDYN"