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add check that LINEAR ASI must be used

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This commit is contained in:
Yury Lysogorskiy
2023-01-03 14:43:46 +01:00
parent e033cebcdd
commit 4d50109731
1 changed files with 5 additions and 1 deletions
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6
src/KOKKOS/pair_pace_extrapolation_kokkos.cpp
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@ -429,7 +429,7 @@ void PairPACEExtrapolationKokkos<DeviceType>::init_style()
{
if (host_flag) {
if (lmp->kokkos->nthreads > 1)
error->all(FLERR,"Pair style pace/kk can currently only run on a single "
error->all(FLERR,"Pair style pace/extrapolation/kk can currently only run on a single "
"CPU thread");
PairPACEExtrapolation::init_style();
@ -497,6 +497,10 @@ void PairPACEExtrapolationKokkos<DeviceType>::coeff(int narg, char **arg)
{
PairPACEExtrapolation::coeff(narg,arg);
auto b_evaluator = aceimpl->ace;
if (!b_evaluator->get_is_linear_extrapolation_grade()) {
error->all(FLERR,"Must use LINEAR ASI with pair pace/extrapolation/kk");
}
// Set up element lists
auto h_map = Kokkos::create_mirror_view(d_map);