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

2017-05-16 15:51:41 -06:00
parent 06c151421c
commit 7f9a331c73
47 changed files with 80 additions and 98 deletions
--- a/src/npair_half_bin_newtoff_ghost.cpp
+++ b/src/npair_half_bin_newtoff_ghost.cpp
@ -92,7 +92,7 @@ void NPairHalfBinNewtoffGhost::build(NeighList *list)
    // no molecular test when i = ghost atom

    if (i < nlocal) {
-      ibin = coord2bin(x[i]);
+      ibin = atom2bin[i];

      for (k = 0; k < nstencil; k++) {
        for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) {