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.cpp
+++ b/src/npair_half_bin_newtoff.cpp
@ -84,7 +84,7 @@ void NPairHalfBinNewtoff::build(NeighList *list)
    // stores own/own pairs only once
    // stores own/ghost pairs on both procs

-    ibin = coord2bin(x[i]);
+    ibin = atom2bin[i];

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