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lammps/src/USER-DPD/compute_dpd.cpp
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compute_dpd.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: James Larentzos (U.S. Army Research Laboratory)
------------------------------------------------------------------------- */
#include <mpi.h>
#include "compute_dpd.h"
#include "atom.h"
#include "update.h"
#include "force.h"
#include "domain.h"
#include "group.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeDpd::ComputeDpd(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg != 3) error->all(FLERR,"Illegal compute dpd command");
vector_flag = 1;
size_vector = 5;
extvector = 0;
vector = new double[size_vector];
if (atom->dpd_flag != 1) error->all(FLERR,"compute dpd requires atom_style with internal temperature and energies (e.g. dpd)");
}
/* ---------------------------------------------------------------------- */
ComputeDpd::~ComputeDpd()
{
delete [] vector;
}
/* ---------------------------------------------------------------------- */
void ComputeDpd::compute_vector()
{
invoked_vector = update->ntimestep;
double *uCond = atom->uCond;
double *uMech = atom->uMech;
double *uChem = atom->uChem;
double *dpdTheta = atom->dpdTheta;
int nlocal = atom->nlocal;
int *mask = atom->mask;
int natoms;
dpdU = new double[size_vector];
for (int i = 0; i < size_vector; i++) dpdU[i] = 0.0;
for (int i = 0; i < nlocal; i++){
if (mask[i] & groupbit){
dpdU[0] += uCond[i];
dpdU[1] += uMech[i];
dpdU[2] += uChem[i];
dpdU[3] += 1.0 / dpdTheta[i];
dpdU[4]++;
}
}
MPI_Allreduce(dpdU,vector,size_vector,MPI_DOUBLE,MPI_SUM,world);
natoms = vector[4];
vector[3] = natoms / vector[3];
delete [] dpdU;
}
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