4912cde2ae
this implements the basic features and flow of control. to be done are the specific texts and the documentation.
75 lines
2.3 KiB
C++
75 lines
2.3 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://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 "minimize.h"
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#include "citeme.h"
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#include "domain.h"
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#include "error.h"
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#include "finish.h"
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#include "min.h"
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#include "timer.h"
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#include "update.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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Minimize::Minimize(LAMMPS *lmp) : Pointers(lmp) {}
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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 != 4) error->all(FLERR,"Illegal minimize command");
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if (domain->box_exist == 0)
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error->all(FLERR,"Minimize command before simulation box is defined");
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// ignore minimize command, if walltime limit was already reached
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if (timer->is_timeout()) return;
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update->etol = utils::numeric(FLERR,arg[0],false,lmp);
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update->ftol = utils::numeric(FLERR,arg[1],false,lmp);
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update->nsteps = utils::inumeric(FLERR,arg[2],false,lmp);
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update->max_eval = utils::inumeric(FLERR,arg[3],false,lmp);
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if (update->etol < 0.0 || update->ftol < 0.0)
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error->all(FLERR,"Illegal minimize command");
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if (lmp->citeme) lmp->citeme->flush();
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update->whichflag = 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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if (update->laststep < 0)
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error->all(FLERR,"Too many iterations");
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lmp->init();
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timer->init_timeout();
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update->minimize->setup();
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timer->init();
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timer->barrier_start();
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update->minimize->run(update->nsteps);
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timer->barrier_stop();
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update->minimize->cleanup();
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Finish finish(lmp);
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finish.end(1);
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update->whichflag = 0;
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update->firststep = update->laststep = 0;
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update->beginstep = update->endstep = 0;
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}
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