Fixing memory leak in Kokkos neighborlist

src/KOKKOS/fix_qeq_reax_kokkos.cpp

@@ -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;

src/KOKKOS/neigh_list_kokkos.cpp

@@ -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;
+};
 
 /* ---------------------------------------------------------------------- */
 

src/KOKKOS/neigh_list_kokkos.h

@@ -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 {

src/KOKKOS/npair_kokkos.h

@@ -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

src/KOKKOS/pair_coul_dsf_kokkos.cpp

@@ -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

src/KOKKOS/pair_coul_wolf_kokkos.cpp

@@ -121,9 +121,6 @@ void PairCoulWolfKokkos<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

src/KOKKOS/pair_eam_alloy_kokkos.cpp

@@ -122,9 +122,6 @@ void PairEAMAlloyKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   d_ilist = k_list->d_ilist;
   int inum = list->inum;
 
-  // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle
-
-  k_list->clean_copy();
   copymode = 1;
 
   // zero out density

src/KOKKOS/pair_eam_fs_kokkos.cpp

@@ -122,9 +122,6 @@ void PairEAMFSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   d_ilist = k_list->d_ilist;
   int inum = list->inum;
 
-  // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle
-
-  k_list->clean_copy();
   copymode = 1;
 
   // zero out density

src/KOKKOS/pair_eam_kokkos.cpp

@@ -117,9 +117,6 @@ void PairEAMKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   d_ilist = k_list->d_ilist;
   int inum = list->inum;
 
-  // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle
-
-  k_list->clean_copy();
   copymode = 1;
 
   // zero out density
@@ -868,4 +865,4 @@ template class PairEAMKokkos<LMPDeviceType>;
 #ifdef KOKKOS_HAVE_CUDA
 template class PairEAMKokkos<LMPHostType>;
 #endif
-}
+}

src/KOKKOS/pair_kokkos.h

@@ -87,7 +87,7 @@ struct PairComputeFunctor  {
   vatom(c.d_vatom),list(*list_ptr) {};
 
   // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle
-  ~PairComputeFunctor() {c.cleanup_copy();list.clean_copy();};
+  ~PairComputeFunctor() {c.cleanup_copy();list.copymode = 1;};
 
   KOKKOS_INLINE_FUNCTION int sbmask(const int& j) const {
     return j >> SBBITS & 3;
@@ -344,7 +344,7 @@ struct PairComputeFunctor<PairStyle,N2,STACKPARAMS,Specialisation>  {
   PairComputeFunctor(PairStyle* c_ptr,
                           NeighListKokkos<device_type>* list_ptr):
   c(*c_ptr),list(*list_ptr) {};
-  ~PairComputeFunctor() {c.cleanup_copy();list.clean_copy();};
+  ~PairComputeFunctor() {c.cleanup_copy();list.copymode = 1;};
 
   KOKKOS_INLINE_FUNCTION int sbmask(const int& j) const {
     return j >> SBBITS & 3;

src/KOKKOS/pair_reaxc_kokkos.cpp

@@ -709,8 +709,6 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   d_neighbors = k_list->d_neighbors;
   d_ilist = k_list->d_ilist;
 
-  k_list->clean_copy();
-
   if (eflag_global) {
     for (int i = 0; i < 14; i++)
       pvector[i] = 0.0;
@@ -3985,7 +3983,6 @@ void PairReaxCKokkos<DeviceType>::FindBond(int &numbonds)
   const int inum = list->inum;
   NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
   d_ilist = k_list->d_ilist;
-  k_list->clean_copy();
 
   numbonds = 0;
   PairReaxCKokkosFindBondFunctor<DeviceType> find_bond_functor(this);

src/KOKKOS/pair_sw_kokkos.cpp

@@ -115,7 +115,6 @@ void PairSWKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   d_numneigh = k_list->d_numneigh;
   d_neighbors = k_list->d_neighbors;
 
-  k_list->clean_copy();
   copymode = 1;
 
   EV_FLOAT ev;

src/KOKKOS/pair_tersoff_kokkos.cpp

@@ -200,7 +200,6 @@ void PairTersoffKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   d_neighbors = k_list->d_neighbors;
   d_ilist = k_list->d_ilist;
 
-  k_list->clean_copy();
   copymode = 1;
 
   EV_FLOAT ev;

src/KOKKOS/pair_tersoff_mod_kokkos.cpp

@@ -200,7 +200,6 @@ void PairTersoffMODKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   d_neighbors = k_list->d_neighbors;
   d_ilist = k_list->d_ilist;
 
-  k_list->clean_copy();
   copymode = 1;
 
   EV_FLOAT ev;

src/KOKKOS/pair_tersoff_zbl_kokkos.cpp

@@ -214,7 +214,6 @@ void PairTersoffZBLKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   d_neighbors = k_list->d_neighbors;
   d_ilist = k_list->d_ilist;
 
-  k_list->clean_copy();
   copymode = 1;
 
   EV_FLOAT ev;

src/neigh_list.cpp

@@ -48,6 +48,7 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp)
   ghost = 0;
   ssa = 0;
   copy = 0;
+  copymode = 0;
   dnum = 0;
 
   // ptrs
@@ -85,6 +86,7 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp)
 
 NeighList::~NeighList()
 {
+  if (copymode) return;
   if (!copy) {
     memory->destroy(ilist);
     memory->destroy(numneigh);

src/neigh_list.h

@@ -34,7 +34,8 @@ class NeighList : protected Pointers {
   int occasional;                  // 0 if build every reneighbor, 1 if not
   int ghost;                       // 1 if list stores neighbors of ghosts
   int ssa;                         // 1 if list stores Shardlow data
-  int copy;                        // 1 if this list copied from another list
+  int copy;                        // 1 if this list is (host) copied from another list
+  int copymode;                    // 1 if this is a Kokkos on-device copy
   int dnum;                        // # of doubles per neighbor, 0 if none
 
   // data structs to store neighbor pairs I,J and associated values