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Merge branch 'jax' of https://github.com/rohskopf/lammps into jax

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rohskopf
2023-05-26 10:49:30 -06:00
parent 49b2c299a7 6eb586e66f
commit fd87c1464a
1 changed files with 19 additions and 0 deletions
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19
src/KOKKOS/mliap_unified_kokkos.cpp
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@ -371,6 +371,25 @@ void LAMMPS_NS::update_pair_forces(MLIAPDataKokkosDevice *data, double *fij)
}
}
/* ----------------------------------------------------------------------
set energy for i indexed atoms
---------------------------------------------------------------------- */
void LAMMPS_NS::update_atom_energy(MLIAPDataKokkosDevice *data, double *ei)
{
auto d_eatoms = data->eatoms;
const auto nlistatoms = data->nlistatoms;
Kokkos::parallel_reduce(nlistatoms, KOKKOS_LAMBDA(int i, double &local_sum){
double e = ei[i];
// must not count any contribution where i is not a local atom
if (i < nlistatoms) {
d_eatoms[i] = e;
local_sum += e;
}
},*data->energy);
}
namespace LAMMPS_NS {
template class MLIAPDummyModelKokkos<LMPDeviceType>;
template class MLIAPDummyDescriptorKokkos<LMPDeviceType>;