avoid division by zero when using cutoff 0.0 with pair_modify shift yes

2017-07-14 23:33:00 -04:00
parent 3f297382ac
commit 4ec07422f0
42 changed files with 97 additions and 88 deletions
--- a/src/MISC/pair_nm_cut.cpp
+++ b/src/MISC/pair_nm_cut.cpp
@ -243,7 +243,7 @@ double PairNMCut::init_one(int i, int j)
  r0n[i][j] = pow(r0[i][j],nn[i][j]);
  r0m[i][j] = pow(r0[i][j],mm[i][j]);

-  if (offset_flag) {
+  if (offset_flag && (cut[i][j] > 0.0)) {
    offset[i][j] = e0nm[i][j] *
      ((mm[i][j]*r0n[i][j] / pow(cut[i][j],nn[i][j])) -
       (nn[i][j]*r0m[i][j] / pow(cut[i][j],mm[i][j])));