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Update LAMMPS: from make to cmake, OpenMPI 4.0.4 support, 2020.3

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Caubet Serrabou Marc
2020-08-27 17:42:48 +02:00
parent 8095111408
commit 139305ec03
3 changed files with 36 additions and 35 deletions
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2
MPI/lammps/2020/variants
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@@ -1 +1 @@
lammps/2020.3_merlin6 unstable gcc/9.3.0 openmpi/4.0.4_slurm b:cmake/3.15.5
lammps/2020.3_merlin6 unstable gcc/8.4.0 openmpi/4.0.4_slurm b:cmake/3.15.5

5
MPI/lammps/README.txt Normal file
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@@ -0,0 +1,5 @@
[27.08.2020]
* With CMake is necessary to have 'python3-virtualenv' installed. Needed for building documentation.
* Compilation for version 2020.3 with OMP, GCC v8, OpenMPI v4.0.4 works without the need of specifying '-D LAMMPS_OMP_COMPAT=4'
* More details here: https://lammps.sandia.gov/doc/Build_basics.html)
* Problems are seen with GCC v9, so is recommended to use GCC v8 for that. It was compiled with v8.

64
MPI/lammps/build
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@@ -11,41 +11,37 @@ pbuild::add_to_group 'MPI'
pbuild::install_docfiles README LICENSE
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 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() {
cmake ${BUILD_DIR}/../src/cmake -D CMAKE_INSTALL_PREFIX="${PREFIX}"
cmake -D CMAKE_INSTALL_PREFIX="${PREFIX}" \
-D CMAKE_BUILD_TYPE=RELEASE \
-D BUILD_MPI=yes \
-D BUILD_OMP=yes \
-D BUILD_TOOLS=yes \
-D BUILD_DOC=yes \
-D LAMMPS_MACHINE=mpi \
-D PKG_USER-OMP=yes \
-D PKG_ASPHERE=yes \
-D PKG_BODY=yes \
-D PKG_COMPRESS=yes \
-D PKG_CORESHELL=yes \
-D PKG_DIPOLE=yes \
-D PKG_GRANULAR=yes \
-D PKG_MANYBODY=yes \
-D PKG_KSPACE=yes \
-D PKG_MC=yes \
-D PKG_MISC=yes \
-D PKG_MOLECULE=yes \
-D PKG_MPIIO=yes \
-D PKG_OPT=yes \
-D PKG_PYTHON=yes \
-D PKG_REPLICA=yes \
-D PKG_RIGID=yes \
-D PKG_SNAP=yes \
-D PKG_USER-EFF=yes \
-D PKG_USER-DRUDE=yes \
-D PKG_USER-REAXC=yes \
-D BUILD_SHARED_LIBS=on \
${BUILD_DIR}/../src/cmake
}
pbuild::compile() {