require an atom map for dynamical_matrix (adcd46da) · Commits · 郑智淋 / lammps

src/USER-PHONON/dynamical_matrix.cpp

+3 −0

Original line number	Diff line number	Diff line
		@@ -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) {