48 lines
1.4 KiB
C++
48 lines
1.4 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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www.cs.sandia.gov/~sjplimp/lammps.html
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Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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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 "stdlib.h"
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#include "minimize.h"
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#include "system.h"
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#include "domain.h"
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#include "update.h"
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#include "min.h"
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#include "finish.h"
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#include "error.h"
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/* ---------------------------------------------------------------------- */
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void Minimize::command(int narg, char **arg)
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{
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if (narg != 3) error->all("Illegal minimize command");
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if (domain->box_exist == 0)
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error->all("Minimize command before simulation box is defined");
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update->tolerance = atof(arg[0]);
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update->nsteps = atoi(arg[1]);
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update->max_eval = atoi(arg[2]);
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update->beginstep = update->firststep = update->ntimestep;
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update->endstep = update->laststep = update->firststep + update->nsteps;
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update->whichflag = 1;
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sys->init();
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update->minimize->run();
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Finish finish;
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finish.end(1);
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update->whichflag = -1;
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}
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