lammps-sys 0.6.0

Generates bindings to LAMMPS' C interface (with optional builds from source)
Documentation 
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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 "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");

  if (lmp->kokkos)
    error->all(FLERR,"Cannot yet use minimize with Kokkos");

  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;
}