diff --git a/MPI/lammps/2020/variants b/MPI/lammps/2020/variants new file mode 100644 index 0000000..f277c59 --- /dev/null +++ b/MPI/lammps/2020/variants @@ -0,0 +1 @@ +lammps/2020.3_merlin6 unstable gcc/9.3.0 openmpi/4.0.4_slurm b:cmake/3.15.5 diff --git a/MPI/lammps/build b/MPI/lammps/build index 6df1224..fb1aa5c 100755 --- a/MPI/lammps/build +++ b/MPI/lammps/build @@ -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 }