Remove team from compute_yi (2be848e5) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_snap_kokkos.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -85,7 +85,7 @@ public:
		void operator() (TagPairSNAPComputeBi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeBi>::member_type& team) const;

		KOKKOS_INLINE_FUNCTION
		void operator() (TagPairSNAPComputeYi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeYi>::member_type& team) const;
		void operator() (TagPairSNAPComputeYi,const int& ii) const;

		KOKKOS_INLINE_FUNCTION
		void operator() (TagPairSNAPComputeDuidrj,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeDuidrj>::member_type& team) const;

src/KOKKOS/pair_snap_kokkos_impl.h

+4 −4

Original line number	Diff line number	Diff line
		@@ -250,7 +250,8 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		Kokkos::parallel_for("ComputeBeta",policy_beta,*this);

		//ComputeYi
		typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeYi> policy_yi(chunk_size,yi_team_size,vector_length);
		//typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeYi> policy_yi(chunk_size,yi_team_size,vector_length);
		typename Kokkos::RangePolicy<DeviceType, TagPairSNAPComputeYi> policy_yi(0,chunk_size);
		Kokkos::parallel_for("ComputeYi",policy_yi,*this);

		//ComputeDuidrj
		@@ -529,10 +530,9 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeUi,const typename

		template<class DeviceType>
		KOKKOS_INLINE_FUNCTION
		void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeYi,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeYi>::member_type& team) const {
		int ii = team.league_rank();
		void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPComputeYi,const int &ii) const {
		SNAKokkos<DeviceType> my_sna = snaKK;
		my_sna.compute_yi(team,ii,d_beta);
		my_sna.compute_yi(ii,d_beta);
		}

		template<class DeviceType>

src/KOKKOS/sna_kokkos.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -90,7 +90,7 @@ inline
		KOKKOS_INLINE_FUNCTION
		void compute_zi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int); // ForceSNAP
		KOKKOS_INLINE_FUNCTION
		void compute_yi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int,
		void compute_yi(int,
		const Kokkos::View<F_FLOAT**, DeviceType> &beta); // ForceSNAP
		KOKKOS_INLINE_FUNCTION
		void compute_bi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int); // ForceSNAP

src/KOKKOS/sna_kokkos_impl.h

+14 −12

Original line number	Diff line number	Diff line
		@@ -386,25 +386,27 @@ void SNAKokkos<DeviceType>::compute_zi(const typename Kokkos::TeamPolicy<DeviceT

		template<class DeviceType>
		KOKKOS_INLINE_FUNCTION
		void SNAKokkos<DeviceType>::compute_yi(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int iatom,
		void SNAKokkos<DeviceType>::compute_yi(int iatom,
		const Kokkos::View<F_FLOAT**, DeviceType> &beta)
		{
		double betaj;
		const int ii = iatom;

		{
		Kokkos::parallel_for(Kokkos::TeamThreadRange(team,ylist.extent(1)),
		[&] (const int& i) {
		//{
		//Kokkos::parallel_for(Kokkos::TeamThreadRange(team,ylist.extent(1)),
		// [&] (const int& i) {
		for (int i = 0; i < ylist.extent(1); i++) {
		ylist(iatom,i).re = 0.0;
		ylist(iatom,i).im = 0.0;
		});
		}
		// });
		//}

		//int flopsum = 0;

		Kokkos::parallel_for(Kokkos::TeamThreadRange(team,idxz_max),
		[&] (const int& jjz) {
		//for(int jjz = 0; jjz < idxz_max; jjz++) {
		//Kokkos::parallel_for(Kokkos::TeamThreadRange(team,idxz_max),
		// [&] (const int& jjz) {
		for (int jjz = 0; jjz < idxz_max; jjz++) {
		const int j1 = idxz[jjz].j1;
		const int j2 = idxz[jjz].j2;
		const int j = idxz[jjz].j;
		@@ -474,12 +476,12 @@ void SNAKokkos<DeviceType>::compute_yi(const typename Kokkos::TeamPolicy<DeviceT
		betaj = beta(ii,jjb)*(j1+1)/(j+1.0);
		}

		Kokkos::single(Kokkos::PerThread(team), [&] () {
		//Kokkos::single(Kokkos::PerThread(team), [&] () {
		Kokkos::atomic_add(&(ylist(iatom,jju).re), betaj*ztmp_r);
		Kokkos::atomic_add(&(ylist(iatom,jju).im), betaj*ztmp_i);
		});
		//});

		}); // end loop over jjz
		}//); // end loop over jjz

		//printf("sum %i\n",flopsum);
		}

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