Merge pull request #18 from ibaned/pair-table-rx-kokkos-slow (bd7f4143) · Commits · 郑智淋 / lammps

src/KOKKOS/neigh_list_kokkos.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -89,8 +89,8 @@ public:

		KOKKOS_INLINE_FUNCTION
		static AtomNeighborsConst static_neighbors_const(int i,
		typename ArrayTypes<Device>::t_neighbors_2d_const d_neighbors,
		typename ArrayTypes<Device>::t_int_1d_const d_numneigh) {
		typename ArrayTypes<Device>::t_neighbors_2d_const const& d_neighbors,
		typename ArrayTypes<Device>::t_int_1d_const const& d_numneigh) {
		return AtomNeighborsConst(&d_neighbors(i,0),d_numneigh(i),
		&d_neighbors(i,1)-&d_neighbors(i,0));
		}

src/KOKKOS/pair_table_rx_kokkos.cpp

+22 −22

Original line number	Diff line number	Diff line
		@@ -193,7 +193,7 @@ KOKKOS_INLINE_FUNCTION
		static F_FLOAT
		compute_fpair(F_FLOAT rsq,
		int itype, int jtype,
		typename PairTableRXKokkos<DeviceType>::TableDeviceConst d_table_const
		typename PairTableRXKokkos<DeviceType>::TableDeviceConst const& d_table_const
		) {
		Pair::union_int_float_t rsq_lookup;
		double fpair;
		@@ -228,7 +228,7 @@ static F_FLOAT
		compute_evdwl(
		F_FLOAT rsq,
		int itype, int jtype,
		typename PairTableRXKokkos<DeviceType>::TableDeviceConst d_table_const
		typename PairTableRXKokkos<DeviceType>::TableDeviceConst const& d_table_const
		) {
		double evdwl;
		Pair::union_int_float_t rsq_lookup;
		@@ -274,11 +274,11 @@ ev_tally(
		Kokkos::View<F_FLOAT*[6],
		typename ArrayTypes<DeviceType>::t_virial_array::array_layout,
		DeviceType,
		Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom,
		Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > const& v_vatom,
		Kokkos::View<E_FLOAT*,
		typename ArrayTypes<DeviceType>::t_efloat_1d::array_layout,
		DeviceType,
		Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom)
		Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > const& v_eatom)
		{
		if (eflag) {
		if (eflag_atom) {
		@@ -374,32 +374,32 @@ static EV_FLOAT
		compute_item(
		int ii,
		int nlocal,
		typename ArrayTypes<DeviceType>::t_int_1d_const d_ilist,
		typename ArrayTypes<DeviceType>::t_neighbors_2d_const d_neighbors,
		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,
		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,
		typename ArrayTypes<DeviceType>::t_int_1d_const const& d_ilist,
		typename ArrayTypes<DeviceType>::t_neighbors_2d_const const& d_neighbors,
		typename ArrayTypes<DeviceType>::t_int_1d_const const& d_numneigh,
		typename ArrayTypes<DeviceType>::t_x_array_randomread const& x,
		typename ArrayTypes<DeviceType>::t_int_1d_randomread const& type,
		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> const& special_lj,
		Few<Few<F_FLOAT, MAX_TYPES_STACKPARAMS+1>, MAX_TYPES_STACKPARAMS+1> const& m_cutsq,
		typename ArrayTypes<DeviceType>::t_ffloat_2d const& d_cutsq,
		Kokkos::View<F_FLOAT*[3],
		typename ArrayTypes<DeviceType>::t_f_array::array_layout,
		DeviceType,
		Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > f,
		Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > const& f,
		Kokkos::View<E_FLOAT*,
		typename ArrayTypes<DeviceType>::t_efloat_1d::array_layout,
		DeviceType,
		Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCG,
		Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > const& uCG,
		Kokkos::View<E_FLOAT*,
		typename ArrayTypes<DeviceType>::t_efloat_1d::array_layout,
		DeviceType,
		Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCGnew,
		Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > const& uCGnew,
		int isite1, int isite2,
		typename PairTableRXKokkos<DeviceType>::TableDeviceConst d_table_const,
		typename PairTableRXKokkos<DeviceType>::TableDeviceConst const& d_table_const,
		int eflag,
		int eflag_atom,
		int vflag,
		@@ -408,11 +408,11 @@ compute_item(
		Kokkos::View<F_FLOAT*[6],
		typename ArrayTypes<DeviceType>::t_virial_array::array_layout,
		DeviceType,
		Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom,
		Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > const& v_vatom,
		Kokkos::View<E_FLOAT*,
		typename ArrayTypes<DeviceType>::t_efloat_1d::array_layout,
		DeviceType,
		Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_eatom) {
		Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > const& v_eatom) {
		EV_FLOAT ev;
		auto i = d_ilist(ii);
		auto xtmp = x(i,0);

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