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

@ -121,7 +121,7 @@ void NPairHalfMultiNewton::build(NeighList *list)
// loop over all atoms in other bins in stencil, store every pair
// skip if i,j neighbor cutoff is less than bin distance
ibin = coord2bin(x[i]);
ibin = atom2bin[i];
s = stencil_multi[itype];
distsq = distsq_multi[itype];
cutsq = cutneighsq[itype];