ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Added fix to setting pair energies in kokkos

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

6
src/KOKKOS/mliap_unified_kokkos.cpp
View File

@ -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;
}