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Merge pull request #2168 from charlessievers/chem_snap

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Chem snap bugifx
This commit is contained in:
Axel Kohlmeyer
2020-06-18 23:59:25 -04:00
committed by GitHub
parent 77f6fecc86 d8e0f553b6
commit 7e2f29bb65
1 changed files with 5 additions and 2 deletions
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3
src/KOKKOS/pair_snap_kokkos_impl.h
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@ -655,8 +655,11 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPZeroYi,const typename Ko
const int ii = team.league_rank() / ((my_sna.idxu_max+team.team_size()-1)/team.team_size()); const int ii = team.league_rank() / ((my_sna.idxu_max+team.team_size()-1)/team.team_size());
if (ii >= chunk_size) return; if (ii >= chunk_size) return;
if (chemflag)
for(int ielem = 0; ielem < nelements; ielem++) for(int ielem = 0; ielem < nelements; ielem++)
my_sna.zero_yi(idx,ii,ielem); my_sna.zero_yi(idx,ii,ielem);
else
my_sna.zero_yi(idx,ii,0);
} }
template<class DeviceType> template<class DeviceType>