fix bug in computing mixed EAM potentials introduced by TI modifications

2017-05-26 20:28:45 -04:00
parent de446ace2f
commit 5a23d2d1da
1 changed files with 1 additions and 0 deletions
--- a/src/MANYBODY/pair_eam.cpp
+++ b/src/MANYBODY/pair_eam.cpp
@ -429,6 +429,7 @@ double PairEAM::init_one(int i, int j)
  // for funcfl could be multiple files
  // for setfl or fs, just one file

+  if (setflag[i][j] == 0) scale[i][j] = 1.0;
  scale[j][i] = scale[i][j];

  if (funcfl) {