do not allow pairwise cutoffs <= 0.0. avoids undefined behavior and division by zero errors

2017-07-14 13:49:28 -04:00
parent e084d4dad6
commit a04711b21f
1 changed files with 1 additions and 0 deletions
--- a/src/pair.cpp
+++ b/src/pair.cpp
@ -242,6 +242,7 @@ void Pair::init()
  for (i = 1; i <= atom->ntypes; i++)
    for (j = i; j <= atom->ntypes; j++) {
      cut = init_one(i,j);
+      if (cut <= 0.0) error->all(FLERR,"Illegal pair style cutoff <= 0.0");
      cutsq[i][j] = cutsq[j][i] = cut*cut;
      cutforce = MAX(cutforce,cut);
      if (tail_flag) {