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This commit is contained in:
Stan Gerald Moore
2021-06-24 11:57:21 -06:00
parent 825facf6e0 652864ed5c
commit ddac9c21dc
6233 changed files with 415229 additions and 938546 deletions
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62
src/main.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://lammps.sandia.gov/, Sandia National Laboratories
https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
@ -12,11 +12,15 @@
------------------------------------------------------------------------- */
#include "lammps.h"
#include "input.h"
#include "accelerator_kokkos.h"
#if defined(LAMMPS_EXCEPTIONS)
#include "exceptions.h"
#endif
#include <mpi.h>
#include <cstdlib>
#include <mpi.h>
#if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE)
#include <fenv.h>
@ -26,6 +30,11 @@
#include "exceptions.h"
#endif
// import MolSSI Driver Interface library
#if defined(LMP_USER_MDI)
#include <mdi.h>
#endif
using namespace LAMMPS_NS;
/* ----------------------------------------------------------------------
@ -34,13 +43,28 @@ using namespace LAMMPS_NS;
int main(int argc, char **argv)
{
MPI_Init(&argc,&argv);
MPI_Init(&argc, &argv);
// 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.
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.
fesetenv(FE_NOMASK_ENV);
fedisableexcept(FE_ALL_EXCEPT);
feenableexcept(FE_DIVBYZERO);
@ -50,24 +74,34 @@ 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) {
} catch (LAMMPSAbortException &ae) {
if (Kokkos::is_initialized()) Kokkos::finalize();
MPI_Abort(ae.universe, 1);
} catch(LAMMPSException &e) {
} catch (LAMMPSException &e) {
if (Kokkos::is_initialized()) Kokkos::finalize();
MPI_Barrier(MPI_COMM_WORLD);
MPI_Barrier(lammps_comm);
MPI_Finalize();
exit(1);
} catch (fmt::format_error &fe) {
fprintf(stderr, "fmt::format_error: %s\n", fe.what());
MPI_Abort(MPI_COMM_WORLD, 1);
exit(1);
}
#else
LAMMPS *lammps = new LAMMPS(argc,argv,MPI_COMM_WORLD);
lammps->input->file();
delete lammps;
try {
LAMMPS *lammps = new LAMMPS(argc, argv, lammps_comm);
lammps->input->file();
delete lammps;
} catch (fmt::format_error &fe) {
fprintf(stderr, "fmt::format_error: %s\n", fe.what());
MPI_Abort(MPI_COMM_WORLD, 1);
exit(1);
}
#endif
if (Kokkos::is_initialized()) Kokkos::finalize();
MPI_Barrier(MPI_COMM_WORLD);
MPI_Barrier(lammps_comm);
MPI_Finalize();
}