Changes needed for Kokkos v3.2 (450fd12d) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_qeq_reax_kokkos.cpp

+6 −6

Original line number	Diff line number	Diff line
		@@ -1057,8 +1057,8 @@ KOKKOS_INLINE_FUNCTION
		void FixQEqReaxKokkos<DeviceType>::sparse13_item(int ii) const
		{
		// The q array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
		auto v_o = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_o),decltype(ndup_o)>::get(dup_o,ndup_o);
		auto a_o = v_o.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();
		auto v_o = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_o),decltype(ndup_o)>::get(dup_o,ndup_o);
		auto a_o = v_o.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();

		const int i = d_ilist[ii];
		if (mask[i] & groupbit) {
		@@ -1110,8 +1110,8 @@ KOKKOS_INLINE_FUNCTION
		void FixQEqReaxKokkos<DeviceType>::sparse23_item(int ii) const
		{
		// The q array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
		auto v_o = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_o),decltype(ndup_o)>::get(dup_o,ndup_o);
		auto a_o = v_o.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();
		auto v_o = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_o),decltype(ndup_o)>::get(dup_o,ndup_o);
		auto a_o = v_o.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();

		const int i = d_ilist[ii];
		if (mask[i] & groupbit) {
		@@ -1170,8 +1170,8 @@ KOKKOS_INLINE_FUNCTION
		void FixQEqReaxKokkos<DeviceType>::sparse33_item(int ii) const
		{
		// The q array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
		auto v_o = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_o),decltype(ndup_o)>::get(dup_o,ndup_o);
		auto a_o = v_o.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();
		auto v_o = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_o),decltype(ndup_o)>::get(dup_o,ndup_o);
		auto a_o = v_o.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();

		const int i = d_ilist[ii];
		if (mask[i] & groupbit) {

src/KOKKOS/kokkos.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -55,7 +55,7 @@ class KokkosLMP : protected Pointers {
		int value = 0;

		if (neighflag == HALFTHREAD)
		value = NeedDup<HALFTHREAD,DeviceType>::value;
		value = std::is_same<typename NeedDup<HALFTHREAD,DeviceType>::value,Kokkos::Experimental::ScatterDuplicated>::value;

		return value;
		}

src/KOKKOS/kokkos_type.h

+9 −9

Original line number	Diff line number	Diff line
		@@ -223,20 +223,20 @@ struct AtomicF<HALFTHREAD> {
		// Do atomic trait when running HALFTHREAD neighbor list style with CUDA
		template<int NEIGHFLAG, class DeviceType>
		struct AtomicDup {
		enum {value = Kokkos::Experimental::ScatterNonAtomic};
		using value = Kokkos::Experimental::ScatterNonAtomic;
		};

		#ifdef KOKKOS_ENABLE_CUDA
		template<>
		struct AtomicDup<HALFTHREAD,Kokkos::Cuda> {
		enum {value = Kokkos::Experimental::ScatterAtomic};
		using value = Kokkos::Experimental::ScatterAtomic;
		};
		#endif

		#if defined(KOKKOS_ENABLE_HIP)
		template<>
		struct AtomicDup<HALFTHREAD,Kokkos::Experimental::HIP> {
		enum {value = Kokkos::Experimental::ScatterAtomic};
		using value = Kokkos::Experimental::ScatterAtomic;
		};
		#endif

		@@ -245,14 +245,14 @@ struct AtomicDup<HALFTHREAD,Kokkos::Experimental::HIP> {
		#ifdef KOKKOS_ENABLE_OPENMP
		template<>
		struct AtomicDup<HALFTHREAD,Kokkos::OpenMP> {
		enum {value = Kokkos::Experimental::ScatterAtomic};
		using value = Kokkos::Experimental::ScatterAtomic;
		};
		#endif

		#ifdef KOKKOS_ENABLE_THREADS
		template<>
		struct AtomicDup<HALFTHREAD,Kokkos::Threads> {
		enum {value = Kokkos::Experimental::ScatterAtomic};
		using value = Kokkos::Experimental::ScatterAtomic;
		};
		#endif

		@@ -263,7 +263,7 @@ struct AtomicDup<HALFTHREAD,Kokkos::Threads> {
		// Use duplication when running threaded and not using atomics
		template<int NEIGHFLAG, class DeviceType>
		struct NeedDup {
		enum {value = Kokkos::Experimental::ScatterNonDuplicated};
		using value = Kokkos::Experimental::ScatterNonDuplicated;
		};

		#ifndef LMP_KOKKOS_USE_ATOMICS
		@@ -271,20 +271,20 @@ struct NeedDup {
		#ifdef KOKKOS_ENABLE_OPENMP
		template<>
		struct NeedDup<HALFTHREAD,Kokkos::OpenMP> {
		enum {value = Kokkos::Experimental::ScatterDuplicated};
		using value = Kokkos::Experimental::ScatterDuplicated;
		};
		#endif

		#ifdef KOKKOS_ENABLE_THREADS
		template<>
		struct NeedDup<HALFTHREAD,Kokkos::Threads> {
		enum {value = Kokkos::Experimental::ScatterDuplicated};
		using value = Kokkos::Experimental::ScatterDuplicated;
		};
		#endif

		#endif

		template<int value, typename T1, typename T2>
		template<typename value, typename T1, typename T2>
		class ScatterViewHelper {};

		template<typename T1, typename T2>

src/KOKKOS/pair_eam_alloy_kokkos.cpp

+8 −8

Original line number	Diff line number	Diff line
		@@ -533,8 +533,8 @@ void PairEAMAlloyKokkos<DeviceType>::operator()(TagPairEAMAlloyKernelA<NEIGHFLAG

		// The rho array is duplicated for OpenMP, atomic for CUDA, and neither for Serial

		auto v_rho = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_rho),decltype(ndup_rho)>::get(dup_rho,ndup_rho);
		auto a_rho = v_rho.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();
		auto v_rho = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_rho),decltype(ndup_rho)>::get(dup_rho,ndup_rho);
		auto a_rho = v_rho.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();

		const int i = d_ilist[ii];
		const X_FLOAT xtmp = x(i,0);
		@@ -704,8 +704,8 @@ void PairEAMAlloyKokkos<DeviceType>::operator()(TagPairEAMAlloyKernelC<NEIGHFLAG

		// The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial

		auto v_f = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
		auto a_f = v_f.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();
		auto v_f = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
		auto a_f = v_f.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();

		const int i = d_ilist[ii];
		const X_FLOAT xtmp = x(i,0);
		@@ -814,11 +814,11 @@ void PairEAMAlloyKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const

		// The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial

		auto v_eatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
		auto a_eatom = v_eatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();
		auto v_eatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
		auto a_eatom = v_eatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();

		auto v_vatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
		auto a_vatom = v_vatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();
		auto v_vatom = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom);
		auto a_vatom = v_vatom.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();

		if (EFLAG) {
		if (eflag_atom) {

src/KOKKOS/pair_eam_alloy_kokkos.h

+8 −8

Original line number	Diff line number	Diff line
		@@ -129,14 +129,14 @@ class PairEAMAlloyKokkos : public PairEAM, public KokkosBase {
		typename ArrayTypes<DeviceType>::t_virial_array d_vatom;

		int need_dup;
		Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_rho;
		Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
		Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom;
		Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
		Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_rho;
		Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
		Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;
		Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
		Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_rho;
		Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
		Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom;
		Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
		Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_rho;
		Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
		Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;
		Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;

		DAT::tdual_ffloat_1d k_rho;
		DAT::tdual_ffloat_1d k_fp;

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