stop with error, if molecule command requires special bond auto-generation before box is defined

2016-10-21 14:51:09 -04:00
parent 991034b632
commit db36c8bcc3
1 changed files with 4 additions and 0 deletions
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@ -595,6 +595,10 @@ void Molecule::read(int flag)
  // set maxspecial on first pass, so allocate() has a size

  if (bondflag && specialflag == 0) {
+    if (domain->box_exist == 0)
+      error->all(FLERR,"Cannot auto-generate special bonds before "
+                       "simulation box is defined");
+
    maxspecial = atom->maxspecial;
    if (flag) {
      special_generate();