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compute_pair.cpp
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Sun, Jun 23, 23:33

compute_pair.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_pair.h"
#include "update.h"
#include "force.h"
#include "pair.h"
#include "error.h"
using namespace LAMMPS_NS;
enum{EPAIR,EVDWL,ECOUL};
/* ---------------------------------------------------------------------- */
ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg),
pstyle(NULL), pair(NULL), one(NULL)
{
if (narg < 4 || narg > 5) error->all(FLERR,"Illegal compute pair command");
scalar_flag = 1;
extscalar = 1;
peflag = 1;
timeflag = 1;
int n = strlen(arg[3]) + 1;
if (lmp->suffix) n += strlen(lmp->suffix) + 1;
pstyle = new char[n];
strcpy(pstyle,arg[3]);
if (narg == 5) {
if (strcmp(arg[4],"epair") == 0) evalue = EPAIR;
if (strcmp(arg[4],"evdwl") == 0) evalue = EVDWL;
if (strcmp(arg[4],"ecoul") == 0) evalue = ECOUL;
} else evalue = EPAIR;
// check if pair style with and without suffix exists
pair = force->pair_match(pstyle,1);
if (!pair && lmp->suffix) {
strcat(pstyle,"/");
strcat(pstyle,lmp->suffix);
pair = force->pair_match(pstyle,1);
}
if (!pair)
error->all(FLERR,"Unrecognized pair style in compute pair command");
npair = pair->nextra;
if (npair) {
vector_flag = 1;
size_vector = npair;
extvector = 1;
one = new double[npair];
vector = new double[npair];
} else one = vector = NULL;
}
/* ---------------------------------------------------------------------- */
ComputePair::~ComputePair()
{
delete [] pstyle;
delete [] one;
delete [] vector;
}
/* ---------------------------------------------------------------------- */
void ComputePair::init()
{
// recheck for pair style in case it has been deleted
pair = force->pair_match(pstyle,1);
if (!pair)
error->all(FLERR,"Unrecognized pair style in compute pair command");
}
/* ---------------------------------------------------------------------- */
double ComputePair::compute_scalar()
{
invoked_scalar = update->ntimestep;
if (update->eflag_global != invoked_scalar)
error->all(FLERR,"Energy was not tallied on needed timestep");
double eng;
if (evalue == EPAIR) eng = pair->eng_vdwl + pair->eng_coul;
else if (evalue == EVDWL) eng = pair->eng_vdwl;
else if (evalue == ECOUL) eng = pair->eng_coul;
MPI_Allreduce(&eng,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
return scalar;
}
/* ---------------------------------------------------------------------- */
void ComputePair::compute_vector()
{
invoked_vector = update->ntimestep;
if (update->eflag_global != invoked_vector)
error->all(FLERR,"Energy was not tallied on needed timestep");
for (int i = 0; i < npair; i++)
one[i] = pair->pvector[i];
MPI_Allreduce(one,vector,npair,MPI_DOUBLE,MPI_SUM,world);
}

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