Fix issue in Kokkos neighborlist (633ca33f) · Commits · 郑智淋 / lammps

src/KOKKOS/npair_kokkos.cpp

+8 −2

Original line number	Diff line number	Diff line
		@@ -201,14 +201,20 @@ if (GHOST) {
		if (newton_pair) {
		NPairKokkosBuildFunctor<DeviceType,TRI?0:HALF_NEIGH,1,TRI> f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
		#ifdef KOKKOS_HAVE_CUDA
		if (ExecutionSpaceFromDevice<DeviceType>::space == Device)
		Kokkos::parallel_for(config, f);
		else
		Kokkos::parallel_for(nall, f);
		#else
		Kokkos::parallel_for(nall, f);
		#endif
		} else {
		NPairKokkosBuildFunctor<DeviceType,HALF_NEIGH,0,0> f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
		#ifdef KOKKOS_HAVE_CUDA
		if (ExecutionSpaceFromDevice<DeviceType>::space == Device)
		Kokkos::parallel_for(config, f);
		else
		Kokkos::parallel_for(nall, f);
		#else
		Kokkos::parallel_for(nall, f);
		#endif

+1 −1

Original line number	Diff line number	Diff line
		@@ -409,7 +409,7 @@ struct NPairKokkosBuildFunctor<LMPHostType,HALF_NEIGH,GHOST_NEWTON,TRI> {
		c.template build_Item<HALF_NEIGH,GHOST_NEWTON,TRI>(i);
		}

		void operator() (typename Kokkos::TeamPolicy<LMPHostType>::member_type dev) const {}
		void operator() (typename Kokkos::TeamPolicy<LMPHostType>::member_type dev) const {} // Should error out
		};

		template<class DeviceType,int HALF_NEIGH>