Improve performance of PairReaxCKokkos (e3b961b6) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_reaxc_kokkos.cpp

+6 −0

Original line number	Diff line number	Diff line
		@@ -1448,6 +1448,8 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBuildListsFull, const int &
		}
		}

		if (rsq > cut_bosq) continue;

		// bond_list
		const F_FLOAT rij = sqrt(rsq);
		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
		const F_FLOAT rij = sqrt(rsq);
		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
		const F_FLOAT rij = sqrt(rsq);
		const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1;