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