Added check on fix modify for PLUMED to ensures that virial is calculated for group all

2018-11-04 11:43:07 +00:00
parent a051d61e1f
commit a3c0fe7726
1 changed files with 2 additions and 0 deletions
--- a/src/USER-PLUMED/fix_plumed.cpp
+++ b/src/USER-PLUMED/fix_plumed.cpp
@ -489,6 +489,8 @@ int FixPlumed::modify_param(int narg, char **arg)

    if (c_press->pressflag == 0)
      error->all(FLERR,"Fix_modify pressure ID does not compute pressure");
+    if (c_press->igroup != 0 && comm->me == 0)
+      error->warning(FLERR,"Virial for fix PLUMED is not for group all");

    return 2;
  }