make compute msd (and msd/nongauss) error out immediately when used with a dynamic group

2022-04-02 17:13:30 -04:00
parent dab640220c
commit 93c67a3c07
3 changed files with 15 additions and 7 deletions
--- a/src/compute_msd.cpp
+++ b/src/compute_msd.cpp
@ -58,6 +58,9 @@ ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) :
    } else error->all(FLERR,"Illegal compute msd command");
  }

+  if (group->dynamic[igroup])
+    error->all(FLERR, "Compute {} is not compatible with dynamic groups", style);
+
  // create a new fix STORE style for reference positions
  // id = compute-ID + COMPUTE_STORE, fix group = compute group