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Merge branch 'master' into prepare-clang-format

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# Conflicts:
#	src/KOKKOS/nbin_kokkos.h
#	src/KOKKOS/nbin_ssa_kokkos.h
#	src/MOLECULE/bond_fene_expand.h
#	src/USER-DPD/nbin_ssa.h
#	src/USER-DPD/nstencil_half_bin_2d_ssa.h
#	src/USER-DPD/nstencil_half_bin_3d_ssa.h
#	src/USER-INTEL/nbin_intel.h
#	src/USER-MISC/fix_propel_self.cpp
#	src/USER-OMP/npair_full_multi_old_omp.h
#	src/USER-OMP/npair_half_multi_old_newton_omp.h
#	src/USER-OMP/npair_half_size_multi_newtoff_omp.h
#	src/USER-OMP/npair_halffull_newtoff_omp.h
#	src/USER-OMP/npair_halffull_newton_omp.h
#	src/USER-OMP/npair_skip_omp.h
#	src/main.cpp
#	src/nbin_standard.h
#	src/npair_full_multi_old.h
#	src/npair_halffull_newtoff.h
#	src/npair_halffull_newton.h
#	src/npair_skip.h
#	src/npair_skip_respa.h
#	src/npair_skip_size.h
#	src/npair_skip_size_off2on.h
#	src/npair_skip_size_off2on_oneside.h
#	src/nstencil_full_bin_2d.h
#	src/nstencil_full_bin_3d.h
#	src/nstencil_full_ghost_bin_2d.h
#	src/nstencil_full_ghost_bin_3d.h
#	src/nstencil_full_multi_2d.h
#	src/nstencil_full_multi_3d.h
#	src/nstencil_full_multi_old_2d.h
#	src/nstencil_full_multi_old_3d.h
#	src/nstencil_half_bin_2d_newtoff.cpp
#	src/nstencil_half_bin_3d_newtoff.cpp
#	src/nstencil_half_bin_3d_newton_tri.h
#	src/nstencil_half_ghost_bin_2d_newtoff.cpp
#	src/nstencil_half_ghost_bin_2d_newtoff.h
#	src/nstencil_half_ghost_bin_3d_newtoff.cpp
#	src/nstencil_half_ghost_bin_3d_newtoff.h
#	src/nstencil_half_multi_2d.h
#	src/nstencil_half_multi_2d_newtoff.h
#	src/nstencil_half_multi_2d_newton_tri.h
#	src/nstencil_half_multi_2d_tri.h
#	src/nstencil_half_multi_3d_newtoff.h
#	src/nstencil_half_multi_3d_newton_tri.h
This commit is contained in:
Axel Kohlmeyer
2021-05-14 14:53:49 -04:00
parent af0e9ee51b 6740959c65
commit aa6c6169a8
626 changed files with 54551 additions and 12282 deletions
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39
src/main.cpp
View File

@ -19,10 +19,21 @@
#endif
#include <cstdlib>
#include <mpi.h>
#if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE)
#include <fenv.h>
#endif
#if defined(LAMMPS_EXCEPTIONS)
#include "exceptions.h"
#endif
// import MolSSI Driver Interface library
#if defined(LMP_USER_MDI)
#include <mdi.h>
#endif
using namespace LAMMPS_NS;
/* ----------------------------------------------------------------------
@ -33,11 +44,27 @@ int main(int argc, char **argv)
{
MPI_Init(&argc, &argv);
MPI_Comm lammps_comm = MPI_COMM_WORLD;
#if defined(LMP_USER_MDI)
// initialize MDI interface, if compiled in
int mdi_flag;
if (MDI_Init(&argc, &argv)) MPI_Abort(MPI_COMM_WORLD, 1);
if (MDI_Initialized(&mdi_flag)) MPI_Abort(MPI_COMM_WORLD, 1);
// get the MPI communicator that spans all ranks running LAMMPS
// when using MDI, this may be a subset of MPI_COMM_WORLD
if (mdi_flag)
if (MDI_MPI_get_world_comm(&lammps_comm)) MPI_Abort(MPI_COMM_WORLD, 1);
#endif
#if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE)
// enable trapping selected floating point exceptions.
// this uses GNU extensions and is only tested on Linux
// therefore we make it depend on -D_GNU_SOURCE, too.
#if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE)
fesetenv(FE_NOMASK_ENV);
fedisableexcept(FE_ALL_EXCEPT);
feenableexcept(FE_DIVBYZERO);
@ -47,13 +74,13 @@ int main(int argc, char **argv)
#ifdef LAMMPS_EXCEPTIONS
try {
LAMMPS *lammps = new LAMMPS(argc, argv, MPI_COMM_WORLD);
LAMMPS *lammps = new LAMMPS(argc, argv, lammps_comm);
lammps->input->file();
delete lammps;
} catch (LAMMPSAbortException &ae) {
MPI_Abort(ae.universe, 1);
} catch (LAMMPSException &e) {
MPI_Barrier(MPI_COMM_WORLD);
MPI_Barrier(lammps_comm);
MPI_Finalize();
exit(1);
} catch (fmt::format_error &fe) {
@ -63,7 +90,7 @@ int main(int argc, char **argv)
}
#else
try {
LAMMPS *lammps = new LAMMPS(argc, argv, MPI_COMM_WORLD);
LAMMPS *lammps = new LAMMPS(argc, argv, lammps_comm);
lammps->input->file();
delete lammps;
} catch (fmt::format_error &fe) {
@ -72,6 +99,6 @@ int main(int argc, char **argv)
exit(1);
}
#endif
MPI_Barrier(MPI_COMM_WORLD);
MPI_Barrier(lammps_comm);
MPI_Finalize();
}