Merge pull request #2095 from stanmoore1/kk_snap_beta (5281dea6) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_snap_kokkos.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -112,7 +112,7 @@ public:
		void operator() (TagPairSNAPComputeDeidrjCPU,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeDeidrjCPU>::member_type& team) const;

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

		template<int NEIGHFLAG>
		KOKKOS_INLINE_FUNCTION

+3 −10

Original line number	Diff line number	Diff line
		@@ -284,13 +284,8 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		}

		//Compute beta = dE_i/dB_i for all i in list
		{
		int vector_length = vector_length_default;
		int team_size = team_size_default;
		check_team_size_for<TagPairSNAPBeta>(chunk_size,team_size,vector_length);
		typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPBeta> policy_beta(chunk_size,team_size,vector_length);
		typename Kokkos::RangePolicy<DeviceType,TagPairSNAPBeta> policy_beta(0,chunk_size);
		Kokkos::parallel_for("ComputeBeta",policy_beta,*this);
		}

		//ZeroYi
		{
		@@ -424,10 +419,8 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)

		template<class DeviceType>
		KOKKOS_INLINE_FUNCTION
		void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPBeta,const typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPBeta>::member_type& team) const {
		void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPBeta,const int& ii) const {

		// TODO: use RangePolicy instead, or thread over ncoeff?
		int ii = team.league_rank();
		const int i = d_ilist[ii + chunk_offset];
		const int itype = type[i];
		const int ielem = d_map[itype];