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Improve performance of PairReaxCKokkos

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Stan Moore
2017-11-30 09:10:39 -07:00
parent 83ec9815fe
commit e3b961b622
1 changed files with 6 additions and 0 deletions
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6
src/KOKKOS/pair_reaxc_kokkos.cpp
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@ -1448,6 +1448,8 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBuildListsFull, const int &
} }
} }
if (rsq > cut_bosq) continue;
// bond_list // bond_list
const F_FLOAT rij = sqrt(rsq); const F_FLOAT rij = sqrt(rsq);
const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1; const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1;
@ -1635,6 +1637,8 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBuildListsHalf<NEIGHFLAG>,
} }
} }
if (rsq > cut_bosq) continue;
// bond_list // bond_list
const F_FLOAT rij = sqrt(rsq); const F_FLOAT rij = sqrt(rsq);
const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1; const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1;
@ -1856,6 +1860,8 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBuildListsHalf_LessAtomics<
} }
} }
if (rsq > cut_bosq) continue;
// bond_list // bond_list
const F_FLOAT rij = sqrt(rsq); const F_FLOAT rij = sqrt(rsq);
const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1; const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1;