From 1be819d34b6d1349bf30bb7ff8c9144af598455a Mon Sep 17 00:00:00 2001 From: Lenz Fiedler Date: Thu, 8 May 2025 16:53:46 +0200 Subject: [PATCH] Implementing ideas from Aidan Co-authored-by: Aidan Thompson --- src/KOKKOS/compute_sna_grid_local_kokkos_impl.h | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h b/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h index 01bb2b427b3..ae894d90002 100644 --- a/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h +++ b/src/KOKKOS/compute_sna_grid_local_kokkos_impl.h @@ -454,12 +454,12 @@ void ComputeSNAGridLocalKokkos::operator() snaKK.rij(ii,offset,2) = static_cast(dz); // pair snap uses jelem here, but we use jtype, see compute_sna_grid.cpp // actually since the views here have values starting at 0, let's use jelem - snaKK.wj(ii,offset) = static_cast(d_wjelem[jelem]); - snaKK.rcutij(ii,offset) = static_cast((2.0 * d_radelem[jelem])*rcutfac); + snaKK.wj(ii,offset) = static_cast(d_wjelem[jtype]); + snaKK.rcutij(ii,offset) = static_cast((2.0 * d_radelem[jtype])*rcutfac); snaKK.inside(ii,offset) = j; if (switchinnerflag) { - snaKK.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jelem]); - snaKK.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jelem]); + snaKK.sinnerij(ii,offset) = 0.5*(d_sinnerelem[ielem] + d_sinnerelem[jtype]); + snaKK.dinnerij(ii,offset) = 0.5*(d_dinnerelem[ielem] + d_dinnerelem[jtype]); } if (chemflag) snaKK.element(ii,offset) = jelem;