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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1184 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2007-11-28 14:56:34 +00:00
parent 232a13922b
commit 51f78e769b
2 changed files with 12 additions and 12 deletions
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12
src/ASPHERE/pair_gayberne.cpp
View File

@ -196,12 +196,12 @@ void PairGayBerne::compute(int eflag, int vflag)
if (vflag == 1) {
if (newton_pair == 0 && j >= nlocal)
for (m = 0; m < 6; m++) fforce[m] *= 0.5;
virial[0] += r12[0]*r12[0]*fforce[0];
virial[1] += r12[1]*r12[1]*fforce[1];
virial[2] += r12[2]*r12[2]*fforce[2];
virial[3] += r12[0]*r12[1]*fforce[0];
virial[4] += r12[0]*r12[2]*fforce[1];
virial[5] += r12[1]*r12[2]*fforce[2];
virial[0] -= r12[0]*fforce[0];
virial[1] -= r12[1]*fforce[1];
virial[2] -= r12[2]*fforce[2];
virial[3] -= r12[0]*fforce[1];
virial[4] -= r12[0]*fforce[2];
virial[5] -= r12[1]*fforce[2];
}
}
}

12
src/ASPHERE/pair_resquared.cpp
View File

@ -206,12 +206,12 @@ void PairRESquared::compute(int eflag, int vflag)
if (vflag == 1) {
if (newton_pair == 0 && j >= nlocal)
for (m = 0; m < 6; m++) fforce[m] *= 0.5;
virial[0] += r12[0]*r12[0]*fforce[0];
virial[1] += r12[1]*r12[1]*fforce[1];
virial[2] += r12[2]*r12[2]*fforce[2];
virial[3] += r12[0]*r12[1]*fforce[0];
virial[4] += r12[0]*r12[2]*fforce[1];
virial[5] += r12[1]*r12[2]*fforce[2];
virial[0] -= r12[0]*fforce[0];
virial[1] -= r12[1]*fforce[1];
virial[2] -= r12[2]*fforce[2];
virial[3] -= r12[0]*fforce[1];
virial[4] -= r12[0]*fforce[2];
virial[5] -= r12[1]*fforce[2];
}
}
}