forked from lijiext/lammps
80 lines
2.1 KiB
C++
80 lines
2.1 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include <mpi.h>
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#include "lammps.h"
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#include "input.h"
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#include "error.h"
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#include <cstdio>
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#include <cstdlib>
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#if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE)
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#include <fenv.h>
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#endif
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#ifdef FFT_FFTW3
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#include <fftw3.h>
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#endif
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using namespace LAMMPS_NS;
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/* ----------------------------------------------------------------------
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main program to drive LAMMPS
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------------------------------------------------------------------------- */
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int main(int argc, char **argv)
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{
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MPI_Init(&argc,&argv);
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// enable trapping selected floating point exceptions.
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// this uses GNU extensions and is only tested on Linux
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// therefore we make it depend on -D_GNU_SOURCE, too.
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#if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE)
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fesetenv(FE_NOMASK_ENV);
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fedisableexcept(FE_ALL_EXCEPT);
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feenableexcept(FE_DIVBYZERO);
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feenableexcept(FE_INVALID);
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feenableexcept(FE_OVERFLOW);
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#endif
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#ifdef LAMMPS_EXCEPTIONS
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try {
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LAMMPS *lammps = new LAMMPS(argc,argv,MPI_COMM_WORLD);
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lammps->input->file();
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delete lammps;
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} catch(LAMMPSAbortException & ae) {
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MPI_Abort(ae.universe, 1);
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} catch(LAMMPSException & e) {
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MPI_Finalize();
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exit(1);
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}
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#else
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LAMMPS *lammps = new LAMMPS(argc,argv,MPI_COMM_WORLD);
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lammps->input->file();
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delete lammps;
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#endif
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MPI_Barrier(MPI_COMM_WORLD);
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MPI_Finalize();
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#ifdef FFT_FFTW3
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// tell fftw3 to delete its global memory pool
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// and thus avoid bogus valgrind memory leak reports
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#ifdef FFT_SINGLE
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fftwf_cleanup();
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#else
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fftw_cleanup();
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#endif
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#endif
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}
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