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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2190 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-10-22 15:52:45 +00:00
parent 0c0d735986
commit 467193795e
4 changed files with 41 additions and 15 deletions
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44
src/pair.cpp
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@ -699,17 +699,43 @@ void Pair::virial_compute()
{
double **x = atom->x;
double **f = atom->f;
int nall = atom->nlocal + atom->nghost;
// sum over own & ghost atoms
// sum over force on all particles including ghosts
for (int i = 0; i < nall; i++) {
virial[0] += f[i][0]*x[i][0];
virial[1] += f[i][1]*x[i][1];
virial[2] += f[i][2]*x[i][2];
virial[3] += f[i][1]*x[i][0];
virial[4] += f[i][2]*x[i][0];
virial[5] += f[i][2]*x[i][1];
if (neighbor->includegroup == 0) {
int nall = atom->nlocal + atom->nghost;
for (int i = 0; i < nall; i++) {
virial[0] += f[i][0]*x[i][0];
virial[1] += f[i][1]*x[i][1];
virial[2] += f[i][2]*x[i][2];
virial[3] += f[i][1]*x[i][0];
virial[4] += f[i][2]*x[i][0];
virial[5] += f[i][2]*x[i][1];
}
// neighbor includegroup flag is set
// sum over force on initial nfirst particles and ghosts
} else {
int nall = atom->nfirst;
for (int i = 0; i < nall; i++) {
virial[0] += f[i][0]*x[i][0];
virial[1] += f[i][1]*x[i][1];
virial[2] += f[i][2]*x[i][2];
virial[3] += f[i][1]*x[i][0];
virial[4] += f[i][2]*x[i][0];
virial[5] += f[i][2]*x[i][1];
}
nall = atom->nlocal + atom->nghost;
for (int i = atom->nlocal; i < nall; i++) {
virial[0] += f[i][0]*x[i][0];
virial[1] += f[i][1]*x[i][1];
virial[2] += f[i][2]*x[i][2];
virial[3] += f[i][1]*x[i][0];
virial[4] += f[i][2]*x[i][0];
virial[5] += f[i][2]*x[i][1];
}
}
}