require an atom map for dynamical_matrix

2019-03-06 12:59:37 +01:00
parent c3acb3e4ef
commit adcd46da55
1 changed files with 3 additions and 0 deletions
--- a/src/USER-PHONON/dynamical_matrix.cpp
+++ b/src/USER-PHONON/dynamical_matrix.cpp
@ -138,6 +138,9 @@ void DynamicalMatrix::command(int narg, char **arg)
    else if (style == ESKM) options(narg-3,&arg[3]); //COME BACK
    else if (comm->me == 0 && screen) fprintf(screen,"Illegal Dynamical Matrix command\n");

+    if (atom->map_style == 0)
+      error->all(FLERR,"Dynamical_matrix command requires an atom map, see atom_modify");
+
    // move atoms by 3-vector or specified variable(s)

    if (style == REGULAR) {