bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue

This commit is contained in:
Steve Plimpton
2017-05-16 15:51:41 -06:00
parent 06c151421c
commit 7f9a331c73
47 changed files with 80 additions and 98 deletions

View File

@ -80,7 +80,7 @@ void NPairFullBin::build(NeighList *list)
// loop over all atoms in surrounding bins in stencil including self
// skip i = j
ibin = coord2bin(x[i]);
ibin = atom2bin[i];
for (k = 0; k < nstencil; k++) {
for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) {