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Revert to original SNAP code for Kokkos CPU

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This commit is contained in:
Stan Gerald Moore
2021-07-14 11:21:12 -06:00
parent 998b76520e
commit 2295745318
1 changed files with 12 additions and 0 deletions
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12
src/KOKKOS/pair_snap_kokkos_impl.h
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@ -86,6 +86,11 @@ PairSNAPKokkos<DeviceType, real_type, vector_length>::~PairSNAPKokkos()
template<class DeviceType, typename real_type, int vector_length>
void PairSNAPKokkos<DeviceType, real_type, vector_length>::init_style()
{
if (host_flag) {
PairSNAP::init_style();
return;
}
if (force->newton_pair == 0)
error->all(FLERR,"Pair style SNAP requires newton pair on");
@ -133,6 +138,13 @@ struct FindMaxNumNeighs {
template<class DeviceType, typename real_type, int vector_length>
void PairSNAPKokkos<DeviceType, real_type, vector_length>::compute(int eflag_in, int vflag_in)
{
if (host_flag) {
atomKK->sync(Host,X_MASK|TYPE_MASK);
PairSNAP::compute(eflag_in,vflag_in);
atomKK->modified(Host,F_MASK);
return;
}
eflag = eflag_in;
vflag = vflag_in;