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LAMMPS 2020

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Caubet Serrabou Marc
2020-07-30 16:42:03 +02:00
parent ce5122a2b2
commit b4f2bec8b9
2 changed files with 37 additions and 62 deletions
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MPI/lammps/2020/variants Normal file
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lammps/2020.3_merlin6 unstable gcc/9.3.0 openmpi/4.0.4_slurm b:cmake/3.15.5

98
MPI/lammps/build
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@@ -4,80 +4,54 @@
TARNAME=$(grep -E "^${V_MAJOR}.${V_MINOR}" files/version-to-tarname.txt| awk '{print $2}')
# pbuild::set_download_url "https://gitlab.psi.ch/caubet_m/merlin-software/raw/master/$P/$P-${V_PKG}.tar.gz"
pbuild::set_download_url "https://github.com/lammps/lammps/archive/${TARNAME}"
# pbuild::set_download_url "https://github.com/lammps/lammps/archive/${TARNAME}"
pbuild::set_download_url "https://lammps.sandia.gov/tars/${TARNAME}"
pbuild::add_to_group 'MPI'
pbuild::install_docfiles README LICENSE
pbuild::compile_in_sourcetree
pbuild::pre_configure() {
pbuild::add_configure_args "-D CMAKE_BUILD_TYPE=RELEASE"
# pbuild::pre_configure() {
# pbuild::add_configure_args "-D CMAKE_BUILD_TYPE=RELEASE"
#
# pbuild::add_configure_args "-D BUILD_MPI=yes"
# pbuild::add_configure_args "-D BUILD_OMP=yes"
# pbuild::add_configure_args "-D PKG_USER-OMP=yes"
# pbuild::add_configure_args "-D PKG_BODY=yes"
# pbuild::add_configure_args "-D PKG_DIPOLE=yes"
# pbuild::add_configure_args "-D PKG_MOLECULE=yes"
# pbuild::add_configure_args "-D PKG_MPIIO=yes"
# pbuild::add_configure_args "-D PKG_REPLICA=yes"
# # pbuild::add_configure_args "-D PKG_REAX=yes"
# pbuild::add_configure_args "-D PKG_RIGID=yes"
# pbuild::add_configure_args "-D PKG_USER-REAXC=yes"
#
# }
pbuild::add_configure_args "-D BUILD_MPI=yes"
pbuild::add_configure_args "-D BUILD_OMP=yes"
pbuild::add_configure_args "-D BUILD_TOOLS=yes"
pbuild::add_configure_args "-D BUILD_DOC=yes"
pbuild::add_configure_args "-D LAMMPS_MACHINE=mpi"
pbuild::add_configure_args "-D PKG_USER-OMP=yes"
pbuild::add_configure_args "-D PKG_ASPHERE=yes"
pbuild::add_configure_args "-D PKG_BODY=yes"
pbuild::add_configure_args "-D PKG_COMPRESS=yes"
pbuild::add_configure_args "-D PKG_CORESHELL=yes"
pbuild::add_configure_args "-D PKG_DIPOLE=yes"
pbuild::add_configure_args "-D PKG_GRANULAR=yes"
pbuild::add_configure_args "-D PKG_MANYBODY=yes"
pbuild::add_configure_args "-D PKG_KSPACE=yes"
pbuild::add_configure_args "-D PKG_MC=yes"
pbuild::add_configure_args "-D PKG_MISC=yes"
pbuild::add_configure_args "-D PKG_MOLECULE=yes"
pbuild::add_configure_args "-D PKG_MPIIO=yes"
pbuild::add_configure_args "-D PKG_OPT=yes"
pbuild::add_configure_args "-D PKG_PYTHON=yes"
pbuild::add_configure_args "-D PKG_REPLICA=yes"
pbuild::add_configure_args "-D PKG_RIGID=yes"
pbuild::add_configure_args "-D PKG_SNAP=yes"
pbuild::add_configure_args "-D PKG_USER-EFF=yes"
pbuild::add_configure_args "-D PKG_USER-DRUDE=yes"
pbuild::add_configure_args "-D PKG_USER-REAXC=yes"
# (( ${OPENMPI_VERSION%%.*} >= 4 )) && pbuild::add_configure_args "-D LAMMPS_OMP_COMPAT=4"
}
# pbuild::configure() {
# cp -v "${BUILDBLOCK_DIR}/files/Makefile.PSI" "${BUILD_DIR}/src/MAKE/MINE"
# }
#
pbuild::configure() {
sed -i '/^CCFLAGS.*/ s/$/ -fopenmp/' ${BUILD_DIR}/src/MAKE/Makefile.mpi
sed -i '/^LINKFLAGS.*/ s/$/ -fopenmp/' ${BUILD_DIR}/src/MAKE/Makefile.mpi
cmake ${BUILD_DIR}/../src/cmake -D CMAKE_INSTALL_PREFIX="${PREFIX}"
}
pbuild::compile() {
echo BEGIN COMPILE
cd src
# make clean-all
# make no-all
make yes-user-omp
make yes-asphere
make yes-body
make yes-compress
make yes-coreshell
make yes-dipole
make yes-granular
make yes-manybody
make yes-kspace
make yes-mc
make yes-misc
make yes-molecule
make yes-mpiio
make yes-opt
make yes-python
make yes-replica
make yes-rigid
make yes-snap
make yes-user-eff
make yes-user-drude
make yes-user-reaxc
make yes-user-reaxc args="-m serial"
make yes-user-reaxc args="-m mpi"
make mpi
echo ENDCOMPILE
cmake --build ${BUILD_DIR}
}
pbuild::install() {
install -m 0755 -d "${PREFIX}/bin"
# Modify this for installing individual binaries
install -m 0755 "${BUILD_DIR}/src/lmp_mpi" "${PREFIX}/bin/"
# Strip all present binaries
for file in $(ls ${PREFIX}/bin/lmp_*)
do
strip "$file"
done
make install
}