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

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sjplimp
2013-06-04 14:55:56 +00:00
parent a6e871f0a5
commit 7f18289ee3
7 changed files with 554 additions and 544 deletions
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6
src/kspace.cpp
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@ -188,12 +188,12 @@ void KSpace::ev_setup(int eflag, int vflag)
// reallocate per-atom arrays if necessary
if (eflag_atom && atom->nlocal > maxeatom) {
if (eflag_atom && atom->nmax > maxeatom) {
maxeatom = atom->nmax;
memory->destroy(eatom);
memory->create(eatom,maxeatom,"kspace:eatom");
}
if (vflag_atom && atom->nlocal > maxvatom) {
if (vflag_atom && atom->nmax > maxvatom) {
maxvatom = atom->nmax;
memory->destroy(vatom);
memory->create(vatom,maxvatom,6,"kspace:vatom");
@ -205,10 +205,12 @@ void KSpace::ev_setup(int eflag, int vflag)
if (vflag_global) for (i = 0; i < 6; i++) virial[i] = 0.0;
if (eflag_atom) {
n = atom->nlocal;
if (tip4pflag) n += atom->nghost;
for (i = 0; i < n; i++) eatom[i] = 0.0;
}
if (vflag_atom) {
n = atom->nlocal;
if (tip4pflag) n += atom->nghost;
for (i = 0; i < n; i++) {
vatom[i][0] = 0.0;
vatom[i][1] = 0.0;