ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

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

Browse Source
This commit is contained in:
sjplimp
2013-06-04 14:55:56 +00:00
parent a6e871f0a5
commit 7f18289ee3
7 changed files with 554 additions and 544 deletions
Download Patch File Download Diff File Expand all files Collapse all files

24
src/compute_stress_atom.cpp
View File

@ -111,14 +111,17 @@ void ComputeStressAtom::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 stress array
@ -163,6 +166,13 @@ void ComputeStressAtom::compute_peratom()
stress[i][j] += vatom[i][j];
}
if (kspaceflag && force->kspace) {
double **vatom = force->kspace->vatom;
for (i = 0; i < nkspace; i++)
for (j = 0; j < 6; j++)
stress[i][j] += vatom[i][j];
}
// add in per-atom contributions from relevant fixes
// skip if vatom = NULL
// possible during setup phase if fix has not initialized its vatom yet
@ -180,18 +190,10 @@ void ComputeStressAtom::compute_peratom()
}
}
// communicate ghost atom virials between neighbor procs
// communicate ghost virials between neighbor procs
if (force->newton) comm->reverse_comm_compute(this);
// KSpace contribution is already per local atom
if (kspaceflag && force->kspace) {
double **vatom = force->kspace->vatom;
for (i = 0; i < nlocal; i++)
for (j = 0; j < 6; j++)
stress[i][j] += vatom[i][j];
}
if (force->newton || force->kspace->tip4pflag)
comm->reverse_comm_compute(this);
// zero virial of atoms not in group
// only do this after comm since ghost contributions must be included