diff --git a/src/KOKKOS/mliap_unified_kokkos.cpp b/src/KOKKOS/mliap_unified_kokkos.cpp index 612bc42dfe..4c38e4f1d6 100644 --- a/src/KOKKOS/mliap_unified_kokkos.cpp +++ b/src/KOKKOS/mliap_unified_kokkos.cpp @@ -271,8 +271,8 @@ void LAMMPS_NS::update_pair_energy(MLIAPDataKokkosDevice *data, double *eij) { auto d_eatoms = data->eatoms; auto d_pair_i= data->pair_i; - const auto nlistatoms = data->nlistatoms; - Kokkos::parallel_for(nlistatoms, KOKKOS_LAMBDA(int ii){ + const auto nlocal = data->nlocal; + Kokkos::parallel_for(nlocal, KOKKOS_LAMBDA(int ii){ d_eatoms[ii] = 0; }); @@ -281,7 +281,7 @@ void LAMMPS_NS::update_pair_energy(MLIAPDataKokkosDevice *data, double *eij) double e = 0.5 * eij[ii]; // must not count any contribution where i is not a local atom - if (i < nlistatoms) { + if (i < nlocal) { Kokkos::atomic_add(&d_eatoms[i], e); local_sum += e; }