newton bond off does not work with atom style template currently

2021-03-30 16:48:51 -04:00
parent 2e86cb4176
commit e22f9c4768
1 changed files with 4 additions and 0 deletions
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@ -1363,6 +1363,10 @@ void Neighbor::init_topology()
  onoff = improper_off;
  MPI_Allreduce(&onoff,&improper_off,1,MPI_INT,MPI_MAX,world);

+  // newton_bond off is not supported with atom style template
+  if ((atom->molecular == Atom::TEMPLATE) && (force->newton_bond == 0))
+    error->all(FLERR,"Must use 'newton bond on' with atom style template");
+
  // instantiate NTopo classes

  if (atom->avec->bonds_allow) {