100 lines
2.7 KiB
C++
100 lines
2.7 KiB
C++
/* ----------------------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, Sandia National Laboratories
|
|
LAMMPS development team: developers@lammps.org
|
|
|
|
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 "exceptions.h"
|
|
#include "input.h"
|
|
#include "library.h"
|
|
|
|
#include "json.h"
|
|
|
|
#include <cstdlib>
|
|
#include <mpi.h>
|
|
#include <new>
|
|
|
|
// import MolSSI Driver Interface library
|
|
#if defined(LMP_MDI)
|
|
#include <mdi.h>
|
|
#endif
|
|
|
|
using namespace LAMMPS_NS;
|
|
|
|
// for convenience
|
|
static void finalize()
|
|
{
|
|
lammps_kokkos_finalize();
|
|
lammps_python_finalize();
|
|
}
|
|
|
|
/* ----------------------------------------------------------------------
|
|
main program to drive LAMMPS
|
|
------------------------------------------------------------------------- */
|
|
|
|
int main(int argc, char **argv)
|
|
{
|
|
MPI_Init(&argc, &argv);
|
|
MPI_Comm lammps_comm = MPI_COMM_WORLD;
|
|
|
|
#if defined(LMP_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
|
|
|
|
try {
|
|
auto lammps = new LAMMPS(argc, argv, lammps_comm);
|
|
lammps->input->file();
|
|
delete lammps;
|
|
} catch (LAMMPSAbortException &ae) {
|
|
finalize();
|
|
MPI_Abort(ae.get_universe(), 1);
|
|
} catch (LAMMPSException &) {
|
|
finalize();
|
|
MPI_Barrier(lammps_comm);
|
|
MPI_Finalize();
|
|
exit(1);
|
|
} catch (fmt::format_error &fe) {
|
|
fprintf(stderr, "\nfmt::format_error: %s%s\n", fe.what(), utils::errorurl(12).c_str());
|
|
finalize();
|
|
MPI_Abort(MPI_COMM_WORLD, 1);
|
|
exit(1);
|
|
} catch (json::exception &je) {
|
|
fprintf(stderr, "\nJSON library error %d: %s\n", je.id, je.what());
|
|
finalize();
|
|
MPI_Abort(MPI_COMM_WORLD, 1);
|
|
exit(1);
|
|
} catch (std::bad_alloc &ae) {
|
|
fprintf(stderr, "C++ memory allocation failed: %s\n", ae.what());
|
|
finalize();
|
|
MPI_Abort(MPI_COMM_WORLD, 1);
|
|
exit(1);
|
|
} catch (std::exception &e) {
|
|
fprintf(stderr, "Exception: %s\n", e.what());
|
|
finalize();
|
|
MPI_Abort(MPI_COMM_WORLD, 1);
|
|
exit(1);
|
|
}
|
|
finalize();
|
|
MPI_Barrier(lammps_comm);
|
|
MPI_Finalize();
|
|
}
|