diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index 5c2eb83746..5dbf8e3a5a 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -655,8 +655,11 @@ void PairSNAPKokkos::operator() (TagPairSNAPZeroYi,const typename Ko const int ii = team.league_rank() / ((my_sna.idxu_max+team.team_size()-1)/team.team_size()); if (ii >= chunk_size) return; - for(int ielem = 0; ielem < nelements; ielem++) - my_sna.zero_yi(idx,ii,ielem); + if (chemflag) + for(int ielem = 0; ielem < nelements; ielem++) + my_sna.zero_yi(idx,ii,ielem); + else + my_sna.zero_yi(idx,ii,0); } template