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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10010 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-06-04 14:55:56 +00:00
parent a6e871f0a5
commit 7f18289ee3
7 changed files with 554 additions and 544 deletions
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16
src/compute_pe_atom.cpp
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@ -97,14 +97,17 @@ void ComputePEAtom::compute_peratom()
// b/c some bonds/dihedrals call pair::ev_tally with pairwise info
// nbond includes ghosts if newton_bond is set
// ntotal includes ghosts if either newton flag is set
// KSpace includes ghosts if tip4pflag is set
int nlocal = atom->nlocal;
int npair = nlocal;
int nbond = nlocal;
int ntotal = nlocal;
int nkspace = nlocal;
if (force->newton) npair += atom->nghost;
if (force->newton_bond) nbond += atom->nghost;
if (force->newton) ntotal += atom->nghost;
if (force->kspace->tip4pflag) nkspace += atom->nghost;
// clear local energy array
@ -137,17 +140,16 @@ void ComputePEAtom::compute_peratom()
for (i = 0; i < nbond; i++) energy[i] += eatom[i];
}
// communicate ghost energy between neighbor procs
if (force->newton) comm->reverse_comm_compute(this);
// KSpace contribution is already per local atom
if (kspaceflag && force->kspace) {
double *eatom = force->kspace->eatom;
for (i = 0; i < nlocal; i++) energy[i] += eatom[i];
for (i = 0; i < nkspace; i++) energy[i] += eatom[i];
}
// communicate ghost energy between neighbor procs
if (force->newton || force->kspace->tip4pflag)
comm->reverse_comm_compute(this);
// zero energy of atoms not in group
// only do this after comm since ghost contributions must be included