Commit 9b73b4a6 authored by Sievers's avatar Sievers
Browse files

Unnecessary loop over zero_yi for non chem snap multielement systems

parent a2f78e7c

src/KOKKOS/pair_snap_kokkos_impl.h

+5 −2
Original line number Diff line number Diff line
@@ -655,8 +655,11 @@ void PairSNAPKokkos<DeviceType>::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;



  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<class DeviceType>

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