Fix some bugs in pair_reaxc_kokkos (ee9ba99c) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_reaxc_kokkos.cpp

+17 −13

Original line number	Diff line number	Diff line
		@@ -716,8 +716,6 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		dup_f = Kokkos::Experimental::create_reduction_view<>(f);
		dup_eatom = Kokkos::Experimental::create_reduction_view<>(v_eatom);
		dup_vatom = Kokkos::Experimental::create_reduction_view<>(v_vatom);
		dup_dDeltap_self = Kokkos::Experimental::create_reduction_view<>(d_dDeltap_self);
		dup_total_bo = Kokkos::Experimental::create_reduction_view<>(d_total_bo);
		}

		if (eflag_global) {
		@@ -789,6 +787,12 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		allocate_array();
		}

		// allocate duplicated memory
		if (neighflag != FULL) {
		dup_dDeltap_self = Kokkos::Experimental::create_reduction_view<>(d_dDeltap_self);
		dup_total_bo = Kokkos::Experimental::create_reduction_view<>(d_total_bo);
		}

		// Neighbor lists for bond and hbond

		// try, resize if necessary
		@@ -811,7 +815,7 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		if (neighflag == HALF)
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBuildListsHalf<HALF> >(0,ignum),*this);
		else if (neighflag == HALFTHREAD)
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBuildListsHalf_LessAtomics<HALFTHREAD> >(0,ignum),*this);
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBuildListsHalf<HALFTHREAD> >(0,ignum),*this);
		else //(neighflag == FULL)
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBuildListsFull>(0,ignum),*this);

		@@ -851,7 +855,7 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		if (neighflag == HALF) {
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBondOrder1>(0,ignum),*this);
		} else if (neighflag == HALFTHREAD) {
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBondOrder1_LessAtomics>(0,ignum),*this);
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBondOrder1>(0,ignum),*this);
		}
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBondOrder2>(0,ignum),*this);
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBondOrder3>(0,ignum),*this);
		@@ -1034,15 +1038,15 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)

		// free duplicated memory
		if (neighflag != FULL) {
		dup_f = decltype(f)();
		dup_dDeltap_self = decltype(d_dDeltap_self)();
		dup_total_bo = decltype(d_total_bo)();
		dup_CdDelta = decltype(d_CdDelta)();
		//dup_Cdbo = decltype(d_Cdbo)();
		//dup_Cdbopi = decltype(d_Cdbopi)();
		//dup_Cdbopi2 = decltype(d_Cdbopi2)();
		dup_eatom = decltype(v_eatom)();
		dup_vatom = decltype(v_vatom)();
		dup_f = decltype(dup_f)();
		dup_dDeltap_self = decltype(dup_dDeltap_self)();
		dup_total_bo = decltype(dup_total_bo)();
		dup_CdDelta = decltype(dup_CdDelta)();
		//dup_Cdbo = decltype(dup_Cdbo)();
		//dup_Cdbopi = decltype(dup_Cdbopi)();
		//dup_Cdbopi2 = decltype(dup_Cdbopi2)();
		dup_eatom = decltype(dup_eatom)();
		dup_vatom = decltype(dup_vatom)();
		}

		copymode = 0;

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