Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F86780043
compute_pe_mol_tally.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Tue, Oct 8, 14:06
Size
3 KB
Mime Type
text/x-c
Expires
Thu, Oct 10, 14:06 (2 d)
Engine
blob
Format
Raw Data
Handle
21481858
Attached To
rLAMMPS lammps
compute_pe_mol_tally.cpp
View Options
/* ----------------------------------------------------------------------
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);
}
Event Timeline
Log In to Comment