Fixing memory leak in Kokkos neighborlist (b8897765) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_qeq_reax_kokkos.cpp

+0 −2

Original line number	Diff line number	Diff line
		@@ -218,8 +218,6 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
		d_ilist = k_list->d_ilist;
		inum = list->inum;

		k_list->clean_copy();
		//cleanup_copy();
		copymode = 1;

		int teamsize = TEAMSIZE;

+6 −13

Original line number	Diff line number	Diff line
		@@ -22,21 +22,14 @@ enum{NSQ,BIN,MULTI};
		/* ---------------------------------------------------------------------- */

		template<class Device>
		void NeighListKokkos<Device>::clean_copy()
		NeighListKokkos<Device>::NeighListKokkos(class LAMMPS *lmp):NeighList(lmp)
		{
		ilist = NULL;
		numneigh = NULL;
		firstneigh = NULL;
		firstdouble = NULL;
		dnum = 0;
		iskip = NULL;
		ijskip = NULL;

		ipage = NULL;
		dpage = NULL;

		_stride = 1;
		maxneighs = 16;
		kokkos = 1;
		maxatoms = 0;
		}
		execution_space = ExecutionSpaceFromDevice<Device>::space;
		};

		/* ---------------------------------------------------------------------- */

+1 −6

Original line number	Diff line number	Diff line
		@@ -68,18 +68,13 @@ class NeighListKokkos: public NeighList {
		public:
		int maxneighs;

		void clean_copy();
		void grow(int nmax);
		typename ArrayTypes<Device>::t_neighbors_2d d_neighbors;
		typename DAT::tdual_int_1d k_ilist; // local indices of I atoms
		typename ArrayTypes<Device>::t_int_1d d_ilist;
		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; maxatoms = 0;
		execution_space = ExecutionSpaceFromDevice<Device>::space;
		};
		~NeighListKokkos() {numneigh = NULL; ilist = NULL;};
		NeighListKokkos(class LAMMPS *lmp);

		KOKKOS_INLINE_FUNCTION
		AtomNeighbors get_neighbors(const int &i) const {

+1 −1

Original line number	Diff line number	Diff line
		@@ -265,7 +265,7 @@ class NeighborKokkosExecute
		h_new_maxneighs() = neigh_list.maxneighs;
		};

		~NeighborKokkosExecute() {neigh_list.clean_copy();};
		~NeighborKokkosExecute() {neigh_list.copymode = 1;};

		template<int HalfNeigh, int Newton, int Tri>
		KOKKOS_FUNCTION

+0 −3

Original line number	Diff line number	Diff line
		@@ -120,9 +120,6 @@ void PairCoulDSFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)

		int inum = list->inum;

		// Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle

		k_list->clean_copy();
		copymode = 1;

		// loop over neighbors of my atoms