forked from lijiext/lammps
73 lines
2.2 KiB
C++
73 lines
2.2 KiB
C++
/* ----------------------------------------------------------------------
|
|
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 "minimize.h"
|
|
#include "domain.h"
|
|
#include "update.h"
|
|
#include "min.h"
|
|
#include "finish.h"
|
|
#include "timer.h"
|
|
#include "error.h"
|
|
#include "force.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");
|
|
|
|
// ignore minimize command, if walltime limit was already reached
|
|
if (timer->is_timeout()) return;
|
|
|
|
update->etol = force->numeric(FLERR,arg[0]);
|
|
update->ftol = force->numeric(FLERR,arg[1]);
|
|
update->nsteps = force->inumeric(FLERR,arg[2]);
|
|
update->max_eval = force->inumeric(FLERR,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)
|
|
error->all(FLERR,"Too many iterations");
|
|
|
|
lmp->init();
|
|
timer->init_timeout();
|
|
update->minimize->setup();
|
|
|
|
timer->init();
|
|
timer->barrier_start();
|
|
update->minimize->run(update->nsteps);
|
|
timer->barrier_stop();
|
|
|
|
update->minimize->cleanup();
|
|
|
|
Finish finish(lmp);
|
|
finish.end(1);
|
|
|
|
update->whichflag = 0;
|
|
update->firststep = update->laststep = 0;
|
|
update->beginstep = update->endstep = 0;
|
|
}
|