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lammps/src/USER-TALLY/compute_pe_mol_tally.cpp
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compute_pe_mol_tally.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 <string.h>
#include "compute_pe_mol_tally.h"
#include "atom.h"
#include "group.h"
#include "pair.h"
#include "update.h"
#include "memory.h"
#include "error.h"
#include "force.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputePEMolTally::ComputePEMolTally(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg < 4) error->all(FLERR,"Illegal compute pe/mol/tally command");
igroup2 = group->find(arg[3]);
if (igroup2 == -1)
error->all(FLERR,"Could not find compute pe/mol/tally second group ID");
groupbit2 = group->bitmask[igroup2];
vector_flag = 1;
size_vector = 4;
timeflag = 1;
extvector = 1;
peflag = 1; // we need Pair::ev_tally() to be run
did_compute = invoked_vector = -1;
vector = new double[size_vector];
}
/* ---------------------------------------------------------------------- */
ComputePEMolTally::~ComputePEMolTally()
{
if (force && force->pair) force->pair->del_tally_callback(this);
delete[] vector;
}
/* ---------------------------------------------------------------------- */
void ComputePEMolTally::init()
{
if (force->pair == NULL)
error->all(FLERR,"Trying to use compute pe/mol/tally with no pair style");
else
force->pair->add_tally_callback(this);
if (atom->molecule_flag == 0)
error->all(FLERR,"Compute pe/mol/tally requires molecule IDs.");
if (force->pair->single_enable == 0 || force->pair->manybody_flag)
error->all(FLERR,"Compute pe/mol/tally used with incompatible pair style.");
if ((comm->me == 0) && (force->bond || force->angle || force->dihedral
|| force->improper || force->kspace))
error->warning(FLERR,"Compute pe/mol/tally only called from pair style");
did_compute = -1;
}
/* ---------------------------------------------------------------------- */
void ComputePEMolTally::pair_tally_callback(int i, int j, int nlocal, int newton,
double evdwl, double ecoul, double,
double, double, double)
{
const int * const mask = atom->mask;
const tagint * const molid = atom->molecule;
// do setup work that needs to be done only once per timestep
if (did_compute != update->ntimestep) {
did_compute = update->ntimestep;
etotal[0] = etotal[1] = etotal[2] = etotal[3] = 0.0;
}
if ( ((mask[i] & groupbit) && (mask[j] & groupbit2))
|| ((mask[i] & groupbit2) && (mask[j] & groupbit)) ){
evdwl *= 0.5; ecoul *= 0.5;
if (newton || i < nlocal) {
if (molid[i] == molid[j]) {
etotal[0] += evdwl; etotal[1] += ecoul;
} else {
etotal[2] += evdwl; etotal[3] += ecoul;
}
}
if (newton || j < nlocal) {
if (molid[i] == molid[j]) {
etotal[0] += evdwl; etotal[1] += ecoul;
} else {
etotal[2] += evdwl; etotal[3] += ecoul;
}
}
}
}
/* ---------------------------------------------------------------------- */
void ComputePEMolTally::compute_vector()
{
invoked_vector = update->ntimestep;
if ((did_compute != invoked_vector) || (update->eflag_global != invoked_vector))
error->all(FLERR,"Energy was not tallied on needed timestep");
// sum accumulated energies across procs
MPI_Allreduce(etotal,vector,size_vector,MPI_DOUBLE,MPI_SUM,world);
}
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