Add data duplication to pair_snap_kokkos (12ecc45b) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_snap_kokkos.h

+6 −0

Original line number	Diff line number	Diff line
		@@ -129,6 +129,12 @@ inline double dist2(double* x,double* y);
		typename AT::t_f_array f;
		typename AT::t_int_1d_randomread type;

		int need_dup;
		Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
		Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
		Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
		Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;

		friend void pair_virial_fdotr_compute<PairSNAPKokkos>(PairSNAPKokkos*);

		};

src/KOKKOS/pair_snap_kokkos_impl.h

+36 −16

Original line number	Diff line number	Diff line
		@@ -170,6 +170,15 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		d_ilist = k_list->d_ilist;
		int inum = list->inum;

		need_dup = lmp->kokkos->need_dup<DeviceType>();
		if (need_dup) {
		dup_f = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(f);
		dup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_vatom);
		} else {
		ndup_f = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(f);
		ndup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_vatom);
		}

		/*
		for (int i = 0; i < nlocal; i++) {
		typename t_neigh_list::t_neighs neighs_i = neigh_list.get_neighs(i);
		@@ -232,6 +241,9 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		//if (step%10==0)
		// printf(" %e %e %e %e %e (%e %e): %e\n",t1,t2,t3,t4,t5,t6,t7,t1+t2+t3+t4+t5);

		if (need_dup)
		Kokkos::Experimental::contribute(f, dup_f);

		if (eflag_global) eng_vdwl += ev.evdwl;
		if (vflag_global) {
		virial[0] += ev.v[0];
		@@ -244,12 +256,15 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)

		if (vflag_fdotr) pair_virial_fdotr_compute(this);


		if (eflag_atom) {
		k_eatom.template modify<DeviceType>();
		k_eatom.template sync<LMPHostType>();
		}

		if (vflag_atom) {
		if (need_dup)
		Kokkos::Experimental::contribute(d_vatom, dup_vatom);
		k_vatom.template modify<DeviceType>();
		k_vatom.template sync<LMPHostType>();
		}
		@@ -349,8 +364,11 @@ template<class DeviceType>
		template<int NEIGHFLAG, int EVFLAG>
		KOKKOS_INLINE_FUNCTION
		void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAP<NEIGHFLAG,EVFLAG> >::member_type& team, EV_FLOAT& ev) const {
		// The f array is atomic for Half/Thread neighbor style
		Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;

		// 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>();

		const int ii = team.league_rank();
		const int i = d_ilist[ii];
		@@ -591,8 +609,10 @@ void PairSNAPKokkos<DeviceType>::v_tally_xyz(EV_FLOAT &ev, const int &i, const i
		const F_FLOAT &fx, const F_FLOAT &fy, const F_FLOAT &fz,
		const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const
		{
		// The vatom array is atomic for Half/Thread neighbor style
		Kokkos::View<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > v_vatom = k_vatom.view<DeviceType>();
		// The vatom array is duplicated for OpenMP, atomic for CUDA, and neither for Serial

		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>();

		const E_FLOAT v0 = delx*fx;
		const E_FLOAT v1 = dely*fy;
		@@ -611,18 +631,18 @@ void PairSNAPKokkos<DeviceType>::v_tally_xyz(EV_FLOAT &ev, const int &i, const i
		}

		if (vflag_atom) {
		v_vatom(i,0) += 0.5*v0;
		v_vatom(i,1) += 0.5*v1;
		v_vatom(i,2) += 0.5*v2;
		v_vatom(i,3) += 0.5*v3;
		v_vatom(i,4) += 0.5*v4;
		v_vatom(i,5) += 0.5*v5;
		v_vatom(j,0) += 0.5*v0;
		v_vatom(j,1) += 0.5*v1;
		v_vatom(j,2) += 0.5*v2;
		v_vatom(j,3) += 0.5*v3;
		v_vatom(j,4) += 0.5*v4;
		v_vatom(j,5) += 0.5*v5;
		a_vatom(i,0) += 0.5*v0;
		a_vatom(i,1) += 0.5*v1;
		a_vatom(i,2) += 0.5*v2;
		a_vatom(i,3) += 0.5*v3;
		a_vatom(i,4) += 0.5*v4;
		a_vatom(i,5) += 0.5*v5;
		a_vatom(j,0) += 0.5*v0;
		a_vatom(j,1) += 0.5*v1;
		a_vatom(j,2) += 0.5*v2;
		a_vatom(j,3) += 0.5*v3;
		a_vatom(j,4) += 0.5*v4;
		a_vatom(j,5) += 0.5*v5;
		}
		}

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