96 lines
2.7 KiB
C++
96 lines
2.7 KiB
C++
/* ----------------------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://lammps.sandia.gov/, Sandia National Laboratories
|
|
Steve Plimpton, sjplimp@sandia.gov
|
|
|
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
|
certain rights in this software. This software is distributed under
|
|
the GNU General Public License.
|
|
|
|
See the README file in the top-level LAMMPS directory.
|
|
------------------------------------------------------------------------- */
|
|
|
|
#include "lammps.h"
|
|
#include "input.h"
|
|
#include "mdi_interface.h"
|
|
|
|
#include <mpi.h>
|
|
#include <cstdlib>
|
|
|
|
#if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE)
|
|
#include <fenv.h>
|
|
#endif
|
|
|
|
#if defined(LAMMPS_EXCEPTIONS)
|
|
#include "exceptions.h"
|
|
#endif
|
|
|
|
using namespace LAMMPS_NS;
|
|
|
|
/* ----------------------------------------------------------------------
|
|
main program to drive LAMMPS
|
|
------------------------------------------------------------------------- */
|
|
|
|
int main(int argc, char **argv)
|
|
{
|
|
MPI_Init(&argc,&argv);
|
|
|
|
// initialize MDI
|
|
if ( MDI_Init(&argc,&argv) )
|
|
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
|
|
MPI_Comm lammps_comm = MPI_COMM_WORLD;
|
|
int mdi_flag;
|
|
if ( MDI_Initialized(&mdi_flag) )
|
|
MPI_Abort(MPI_COMM_WORLD, 1);
|
|
if ( mdi_flag ) {
|
|
if ( MDI_MPI_get_world_comm( &lammps_comm ) )
|
|
MPI_Abort(MPI_COMM_WORLD, 1);
|
|
}
|
|
|
|
// 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);
|
|
feenableexcept(FE_INVALID);
|
|
feenableexcept(FE_OVERFLOW);
|
|
#endif
|
|
|
|
#ifdef LAMMPS_EXCEPTIONS
|
|
try {
|
|
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(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
|
|
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
|
|
MPI_Barrier(lammps_comm);
|
|
MPI_Finalize();
|
|
}
|