Reduce memory churn in pair_table_rx_kokkos (611bb6f1) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_table_rx_kokkos.cpp

+14 −12

Original line number	Diff line number	Diff line
		@@ -534,10 +534,10 @@ static void compute_all_items(
		typename ArrayTypes<DeviceType>::t_int_1d_const d_numneigh,
		typename ArrayTypes<DeviceType>::t_x_array_randomread x,
		typename ArrayTypes<DeviceType>::t_int_1d_randomread type,
		Kokkos::View<double*, DeviceType> mixWtSite1old,
		Kokkos::View<double*, DeviceType> mixWtSite2old,
		Kokkos::View<double*, DeviceType> mixWtSite1,
		Kokkos::View<double*, DeviceType> mixWtSite2,
		Kokkos::View<double*, DeviceType> const& mixWtSite1old,
		Kokkos::View<double*, DeviceType> const& mixWtSite2old,
		Kokkos::View<double*, DeviceType> const& mixWtSite1,
		Kokkos::View<double*, DeviceType> const& mixWtSite2,
		Few<int, 4> special_lj,
		Few<Few<F_FLOAT, MAX_TYPES_STACKPARAMS+1>, MAX_TYPES_STACKPARAMS+1> m_cutsq,
		typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq,
		@@ -597,10 +597,10 @@ static void getAllMixingWeights(
		int nspecies,
		int isite1, int isite2,
		bool fractionalWeighting,
		Kokkos::View<double*, DeviceType> mixWtSite1old,
		Kokkos::View<double*, DeviceType> mixWtSite2old,
		Kokkos::View<double*, DeviceType> mixWtSite1,
		Kokkos::View<double*, DeviceType> mixWtSite2) {
		Kokkos::View<double*, DeviceType> const& mixWtSite1old,
		Kokkos::View<double*, DeviceType> const& mixWtSite2old,
		Kokkos::View<double*, DeviceType> const& mixWtSite1,
		Kokkos::View<double*, DeviceType> const& mixWtSite2) {
		Kokkos::parallel_for(ntotal,
		LAMMPS_LAMBDA(int i) {
		getMixingWeights<DeviceType>(dvector,nspecies,isite1,isite2,fractionalWeighting,
		@@ -651,10 +651,12 @@ void PairTableRXKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in)
		// loop over neighbors of my atoms

		const int ntotal = atom->nlocal + atom->nghost;
		auto mixWtSite1old = Kokkos::View<double*, DeviceType>("PairTableRXKokkos::mixWtSite1old", ntotal);
		auto mixWtSite2old = Kokkos::View<double*, DeviceType>("PairTableRXKokkos::mixWtSite2old", ntotal);
		auto mixWtSite1 = Kokkos::View<double*, DeviceType>("PairTableRXKokkos::mixWtSite1", ntotal);
		auto mixWtSite2 = Kokkos::View<double*, DeviceType>("PairTableRXKokkos::mixWtSite2", ntotal);
		if (ntotal > mixWtSite1.dimension_0()) {
		mixWtSite1old = Kokkos::View<double*, DeviceType>("PairTableRXKokkos::mixWtSite1old", ntotal);
		mixWtSite2old = Kokkos::View<double*, DeviceType>("PairTableRXKokkos::mixWtSite2old", ntotal);
		mixWtSite1 = Kokkos::View<double*, DeviceType>("PairTableRXKokkos::mixWtSite1", ntotal);
		mixWtSite2 = Kokkos::View<double*, DeviceType>("PairTableRXKokkos::mixWtSite2", ntotal);
		}

		getAllMixingWeights(ntotal, atomKK->k_dvector.template view<DeviceType>(),
		nspecies, isite1, isite2, fractionalWeighting,

src/KOKKOS/pair_table_rx_kokkos.h

+5 −0

Original line number	Diff line number	Diff line
		@@ -96,6 +96,11 @@ class PairTableRXKokkos : public PairTable {

		/* PairTableRX members */

		Kokkos::View<double*, DeviceType> mixWtSite1old;
		Kokkos::View<double*, DeviceType> mixWtSite2old;
		Kokkos::View<double*, DeviceType> mixWtSite1;
		Kokkos::View<double*, DeviceType> mixWtSite2;

		int nspecies;
		char site1, site2;
		int isite1, isite2;

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