removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus added an example for the neb freeend

2017-05-29 15:49:04 +02:00
parent 32c87f3131
commit c904cfb8bc
2 changed files with 7 additions and 1 deletions
--- a/src/REPLICA/fix_neb.cpp
+++ b/src/REPLICA/fix_neb.cpp
@ -461,7 +461,7 @@ void FixNEB::min_post_force(int vflag)
  if (ireplica < nreplica-1)
    dotgrad = dotgrad /(gradlen*gradnextlen);

-  dot = 0.0;
+
  if (FreeEndIni && ireplica == 0) {
    if (tlen > 0.0) {
      double dotall;