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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 "imbalance_var.h"
#include <mpi.h>
#include <cstring>
#include "atom.h"
#include "group.h"
#include "input.h"
#include "variable.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
/* -------------------------------------------------------------------- */
ImbalanceVar::ImbalanceVar(LAMMPS *lmp) : Imbalance(lmp), name(0) {}
/* -------------------------------------------------------------------- */
ImbalanceVar::~ImbalanceVar()
{
delete [] name;
}
/* -------------------------------------------------------------------- */
int ImbalanceVar::options(int narg, char **arg)
{
if (narg < 1) error->all(FLERR,"Illegal balance weight command");
int len = strlen(arg[0]) + 1;
name = new char[len];
memcpy(name,arg[0],len);
init(0);
return 1;
}
/* -------------------------------------------------------------------- */
void ImbalanceVar::init(int /*flag*/)
{
id = input->variable->find(name);
if (id < 0) {
error->all(FLERR,"Variable name for balance weight does not exist");
} else {
if (input->variable->atomstyle(id) == 0)
error->all(FLERR,"Variable for balance weight has invalid style");
}
}
/* -------------------------------------------------------------------- */
void ImbalanceVar::compute(double *weight)
{
const int all = group->find("all");
if (all < 0) return;
double *values;
const int nlocal = atom->nlocal;
memory->create(values,nlocal,"imbalance:values");
input->variable->compute_atom(id,all,values,1,0);
int flag = 0;
for (int i = 0; i < nlocal; i++)
if (values[i] <= 0.0) flag = 1;
int flagall;
MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
if (flagall) error->one(FLERR,"Balance weight <= 0.0");
for (int i = 0; i < nlocal; i++) weight[i] *= values[i];
memory->destroy(values);
}
/* -------------------------------------------------------------------- */
void ImbalanceVar::info(FILE *fp)
{
fprintf(fp," weight variable: %s\n",name);
}