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Added fix to setting pair energies in kokkos

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This commit is contained in:
Ben Nebgen
2023-10-25 14:38:28 -06:00
parent 710cd1c001
commit bb9f468247
1 changed files with 3 additions and 3 deletions
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6
src/KOKKOS/mliap_unified_kokkos.cpp
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@ -271,8 +271,8 @@ void LAMMPS_NS::update_pair_energy(MLIAPDataKokkosDevice *data, double *eij)
{ {
auto d_eatoms = data->eatoms; auto d_eatoms = data->eatoms;
auto d_pair_i= data->pair_i; auto d_pair_i= data->pair_i;
const auto nlistatoms = data->nlistatoms; const auto nlocal = data->nlocal;
Kokkos::parallel_for(nlistatoms, KOKKOS_LAMBDA(int ii){ Kokkos::parallel_for(nlocal, KOKKOS_LAMBDA(int ii){
d_eatoms[ii] = 0; d_eatoms[ii] = 0;
}); });
@ -281,7 +281,7 @@ void LAMMPS_NS::update_pair_energy(MLIAPDataKokkosDevice *data, double *eij)
double e = 0.5 * eij[ii]; double e = 0.5 * eij[ii];
// must not count any contribution where i is not a local atom // 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); Kokkos::atomic_add(&d_eatoms[i], e);
local_sum += e; local_sum += e;
} }