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lammps/src/minimize.cpp
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minimize.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://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 "lmptype.h"
#include "stdlib.h"
#include "minimize.h"
#include "domain.h"
#include "update.h"
#include "min.h"
#include "finish.h"
#include "timer.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
Minimize::Minimize(LAMMPS *lmp) : Pointers(lmp) {}
/* ---------------------------------------------------------------------- */
void Minimize::command(int narg, char **arg)
{
if (narg != 4) error->all(FLERR,"Illegal minimize command");
if (domain->box_exist == 0)
error->all(FLERR,"Minimize command before simulation box is defined");
update->etol = atof(arg[0]);
update->ftol = atof(arg[1]);
update->nsteps = atoi(arg[2]);
update->max_eval = atoi(arg[3]);
if (update->etol < 0.0 || update->ftol < 0.0)
error->all(FLERR,"Illegal minimize command");
update->whichflag = 2;
update->beginstep = update->firststep = update->ntimestep;
update->endstep = update->laststep = update->firststep + update->nsteps;
if (update->laststep < 0 || update->laststep > MAXBIGINT)
error->all(FLERR,"Too many iterations");
lmp->init();
update->minimize->setup();
timer->barrier_start(TIME_LOOP);
update->minimize->run(update->nsteps);
timer->barrier_stop(TIME_LOOP);
update->minimize->cleanup();
Finish finish(lmp);
finish.end(1);
update->whichflag = 0;
update->firststep = update->laststep = 0;
update->beginstep = update->endstep = 0;
}
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