diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index 91f8e4b7c9..2e633dafe3 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -310,6 +310,7 @@ void PairDeepMD::compute(int eflag, int vflag) { if (numb_models == 0) return; if (eflag || vflag) ev_setup(eflag,vflag); + if (vflag_atom) error->all(FLERR, "6-element atomic virial is not supported. Use compute centroid/stress/atom command for 9-element atomic virial."); bool do_ghost = true; double **x = atom->x;