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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7964 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-03-21 14:33:49 +00:00
parent 740542f23b
commit 55fbe648f1
4 changed files with 24 additions and 31 deletions
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22
src/pair.cpp
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@ -764,28 +764,6 @@ void Pair::ev_tally_list(int n, int *list, double ecoul, double *v)
}
}
/* ----------------------------------------------------------------------
tally virial into per-atom accumulators
called by REAX/C potential, newton_pair is always on
fi is magnitude of force on atom i
------------------------------------------------------------------------- */
void Pair::v_tally(int i, double *fi)
{
double v[6];
double **x = atom->x;
v[0] = x[i][0]*fi[0];
v[1] = x[i][1]*fi[1];
v[2] = x[i][2]*fi[2];
v[3] = x[i][0]*fi[1];
v[4] = x[i][0]*fi[2];
v[5] = x[i][1]*fi[2];
vatom[i][0] += v[0]; vatom[i][1] += v[1]; vatom[i][2] += v[2];
vatom[i][3] += v[3]; vatom[i][4] += v[4]; vatom[i][5] += v[5];
}
/* ----------------------------------------------------------------------
tally virial into per-atom accumulators
called by AIREBO potential, newton_pair is always on