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lammps/src/USER-EFF/compute_ke_eff.cpp
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compute_ke_eff.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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Andres Jaramillo-Botero
------------------------------------------------------------------------- */
#include "mpi.h"
#include "math.h"
#include "compute_ke_eff.h"
#include "atom.h"
#include "update.h"
#include "force.h"
#include "domain.h"
#include "group.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeKEEff::ComputeKEEff(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg != 3) error->all("Illegal compute ke/eff command");
scalar_flag = 1;
extscalar = 1;
// error check
if (!atom->electron_flag)
error->all("Compute ke/eff requires atom style electron");
}
/* ---------------------------------------------------------------------- */
void ComputeKEEff::init()
{
pfactor = 0.5 * force->mvv2e;
}
/* ---------------------------------------------------------------------- */
double ComputeKEEff::compute_scalar()
{
invoked_scalar = update->ntimestep;
double **v = atom->v;
double *ervel = atom->ervel;
double *mass = atom->mass;
int *spin = atom->spin;
int *mask = atom->mask;
int *type = atom->type;
int nlocal = atom->nlocal;
double ke = 0.0;
if (mass) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
ke += mass[type[i]]*(v[i][0]*v[i][0] + v[i][1]*v[i][1] +
v[i][2]*v[i][2]);
if (fabs(spin[i])==1) ke += 0.75*mass[type[i]]*ervel[i]*ervel[i];
}
}
MPI_Allreduce(&ke,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
scalar *= pfactor;
return scalar;
}
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