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lammps/src/compute_pe.cpp
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compute_pe.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.
------------------------------------------------------------------------- */
#include "mpi.h"
#include "string.h"
#include "compute_pe.h"
#include "atom.h"
#include "update.h"
#include "force.h"
#include "pair.h"
#include "bond.h"
#include "angle.h"
#include "dihedral.h"
#include "improper.h"
#include "kspace.h"
#include "modify.h"
#include "domain.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputePE::ComputePE(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg < 3) error->all("Illegal compute pe command");
if (igroup) error->all("Compute pe must use group all");
if (narg == 3) {
pairflag = 1;
bondflag = angleflag = dihedralflag = improperflag = 1;
kspaceflag = 1;
thermoflag = 1;
} else {
pairflag = 0;
bondflag = angleflag = dihedralflag = improperflag = 0;
kspaceflag = 0;
thermoflag = 0;
int iarg = 3;
while (iarg < narg) {
if (strcmp(arg[iarg],"pair") == 0) pairflag = 1;
else if (strcmp(arg[iarg],"bond") == 0) bondflag = 1;
else if (strcmp(arg[iarg],"angle") == 0) angleflag = 1;
else if (strcmp(arg[iarg],"dihedral") == 0) dihedralflag = 1;
else if (strcmp(arg[iarg],"improper") == 0) improperflag = 1;
else if (strcmp(arg[iarg],"kspace") == 0) kspaceflag = 1;
else error->all("Illegal compute pe command");
iarg++;
}
}
// settings
scalar_flag = 1;
extscalar = 1;
peflag = 1;
timeflag = 1;
}
/* ---------------------------------------------------------------------- */
double ComputePE::compute_scalar()
{
invoked_scalar = update->ntimestep;
if (update->eflag_global != invoked_scalar)
error->all("Energy was not tallied on needed timestep");
double one = 0.0;
if (pairflag && force->pair)
one += force->pair->eng_vdwl + force->pair->eng_coul;
if (atom->molecular) {
if (bondflag && force->bond) one += force->bond->energy;
if (angleflag && force->angle) one += force->angle->energy;
if (dihedralflag && force->dihedral) one += force->dihedral->energy;
if (improperflag && force->improper) one += force->improper->energy;
}
MPI_Allreduce(&one,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
if (kspaceflag && force->kspace) scalar += force->kspace->energy;
if (pairflag && force->pair && force->pair->tail_flag) {
double volume = domain->xprd * domain->yprd * domain->zprd;
scalar += force->pair->etail / volume;
}
if (thermoflag && modify->n_thermo_energy) scalar += modify->thermo_energy();
return scalar;
}
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