Small tweaks to Kokkos neighbor (43542130) · Commits · 郑智淋 / lammps

src/KOKKOS/neigh_list_kokkos.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -76,7 +76,7 @@ public:
		typename ArrayTypes<Device>::t_int_1d d_numneigh; // # of J neighs for each I

		NeighListKokkos(class LAMMPS *lmp):
		NeighList(lmp) {_stride = 1; maxneighs = 16; kokkos = 1;
		NeighList(lmp) {_stride = 1; maxneighs = 16; kokkos = 1; maxatoms = 0;
		execution_space = ExecutionSpaceFromDevice<Device>::space;
		};
		~NeighListKokkos() {numneigh = NULL; ilist = NULL;};

+3 −3

Original line number	Diff line number	Diff line
		@@ -92,6 +92,9 @@ void NeighborKokkos::init_cutneighsq_kokkos(int n)

		void NeighborKokkos::create_kokkos_list(int i)
		{
		if (style != BIN)
		error->all(FLERR,"KOKKOS package only supports 'bin' neighbor lists");

		if (requests[i]->kokkos_device) {
		lists[i] = new NeighListKokkos<LMPDeviceType>(lmp);
		device_flag = 1;
		@@ -227,9 +230,6 @@ void NeighborKokkos::build(int topoflag)
		template<class DeviceType>
		void NeighborKokkos::build_kokkos(int topoflag)
		{
		if (style != BIN)
		error->all(FLERR,"KOKKOS package only supports 'bin' neighbor lists");

		typedef DeviceType device_type;

		int i,m;