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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8430 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-29 16:38:11 +00:00
parent ab5264cbdc
commit 3c1f57ce6d
2 changed files with 9 additions and 4 deletions
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11
src/compute_stress_atom.cpp
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@ -164,14 +164,19 @@ void ComputeStressAtom::compute_peratom()
} }
// add in per-atom contributions from relevant fixes // add in per-atom contributions from relevant fixes
// skip if vatom = NULL
// possible during setup phase if fix has not initialized its vatom yet
// e.g. fix ave/spatial defined before fix shake,
// and fix ave/spatial uses a per-atom stress from this compute as input
if (fixflag) { if (fixflag) {
for (int ifix = 0; ifix < modify->nfix; ifix++) for (int ifix = 0; ifix < modify->nfix; ifix++)
if (modify->fix[ifix]->virial_flag) { if (modify->fix[ifix]->virial_flag) {
double **vatom = modify->fix[ifix]->vatom; double **vatom = modify->fix[ifix]->vatom;
for (i = 0; i < nlocal; i++) if (vatom)
for (j = 0; j < 6; j++) for (i = 0; i < nlocal; i++)
stress[i][j] += vatom[i][j]; for (j = 0; j < 6; j++)
stress[i][j] += vatom[i][j];
} }
} }

2
src/fix.cpp
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@ -123,7 +123,7 @@ void Fix::v_setup(int vflag)
if (vflag_atom && atom->nlocal > maxvatom) { if (vflag_atom && atom->nlocal > maxvatom) {
maxvatom = atom->nmax; maxvatom = atom->nmax;
memory->destroy(vatom); memory->destroy(vatom);
memory->create(vatom,maxvatom,6,"bond:vatom"); memory->create(vatom,maxvatom,6,"fix:vatom");
} }
// zero accumulators // zero accumulators