Fix compile issues with Kokkos (36b82634) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_snap_kokkos_impl.h

+4 −4

Original line number	Diff line number	Diff line
		@@ -229,7 +229,7 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		if (lmp->kokkos->ngpus != 0) {
		vector_length = 32;
		team_size = 32;//max_neighs;
		int team_size_max = Kokkos::TeamPolicy<DeviceType, TagPairSNAPPreUi>::team_size_max(*this);
		int team_size_max = Kokkos::TeamPolicy<DeviceType, TagPairSNAPPreUi>(chunk_size,Kokkos::AUTO).team_size_max(*this,Kokkos::ParallelForTag());
		if (team_size*vector_length > team_size_max)
		team_size = team_size_max/vector_length;
		}
		@@ -251,7 +251,7 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		// ComputeUi
		int vector_length = 32;
		int team_size = 4; // need to cap b/c of shared memory reqs
		int team_size_max = Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeUi>::team_size_max(*this);
		int team_size_max = Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeUi>(chunk_size,Kokkos::AUTO).team_size_max(*this,Kokkos::ParallelForTag());
		if (team_size*vector_length > team_size_max)
		team_size = team_size_max/vector_length;

		@@ -294,7 +294,7 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		{
		int vector_length = 1;
		int team_size = 1;
		int team_size_max = Kokkos::TeamPolicy<DeviceType, TagPairSNAPZeroYi>::team_size_max(*this);
		int team_size_max = Kokkos::TeamPolicy<DeviceType, TagPairSNAPZeroYi>(chunk_size,Kokkos::AUTO).team_size_max(*this,Kokkos::ParallelForTag());

		#ifdef KOKKOS_ENABLE_CUDA
		team_size = 128;
		@@ -325,7 +325,7 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		Kokkos::parallel_for("ComputeDeidrjCPU",policy_deidrj_cpu,*this);
		} else { // GPU, utilize scratch memory and splitting over dimensions, fused dui and dei

		int team_size_max = Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeFusedDeidrj>::team_size_max(*this);
		int team_size_max = Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeFusedDeidrj>(chunk_size,Kokkos::AUTO).team_size_max(*this,Kokkos::ParallelForTag());
		int vector_length = 32;
		int team_size = 2; // need to cap b/c of shared memory reqs
		if (team_size*vector_length > team_size_max)

src/KOKKOS/sna_kokkos_impl.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -1024,7 +1024,7 @@ void SNAKokkos<DeviceType>::compute_uarray_cpu(const typename Kokkos::TeamPolicy
		const int jju_index = jju+mb+mb*j+ma;
		const int jjup_index = jjup+mb*j+ma;
		rootpq = rootpqarray(j - ma,j - mb);
		ulist(jju_index,iatom,jnbor,jju).re +=
		ulist(jju_index,iatom,jnbor).re +=
		rootpq *
		(a_r * ulist(jjup_index,iatom,jnbor).re +
		a_i * ulist(jjup_index,iatom,jnbor).im);

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