diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
index 5cafbd2ef3d2b1cf0626c7f736e33f4c02ec2e8f..cef003222a813922ba223f03512ae495651efe48 100644
--- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp
+++ b/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;
diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp
index b1b4e4467a5658beb387ed7f2bad20fe946c4342..caf2dfee561c49b3482750871157d52e36a75d99 100644
--- a/src/KOKKOS/neigh_list_kokkos.cpp
+++ b/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;
+};
/* ---------------------------------------------------------------------- */
diff --git a/src/KOKKOS/neigh_list_kokkos.h b/src/KOKKOS/neigh_list_kokkos.h
index 45e768927cba1b5148ba7c5175a30bbb542f56d8..c887bd13b789555353792a928e7c71778308c7e7 100644
--- a/src/KOKKOS/neigh_list_kokkos.h
+++ b/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 {
diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h
index 8e81c576186c76130487b2d6d1cb1897826d3c23..53183114d3f9a88d9c0e23de685e922a21aa4117 100644
--- a/src/KOKKOS/npair_kokkos.h
+++ b/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
diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_coul_dsf_kokkos.cpp
index f2063bdc08cf6a722c376aa4c64547cfcfbeb458..e6f5407f2d16990085495915562a4c564861aa81 100644
--- a/src/KOKKOS/pair_coul_dsf_kokkos.cpp
+++ b/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
diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.cpp b/src/KOKKOS/pair_coul_wolf_kokkos.cpp
index 8049ba00310a1e932257e51a4e3fc51b077eae6f..75177e2d81e7a3a9a70ccc754db14651a8d29e56 100644
--- a/src/KOKKOS/pair_coul_wolf_kokkos.cpp
+++ b/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
diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
index 76c701213d623303f354c3e8536ef85e121e951b..f8b7a69d603e81bfd8fec11dbdbc97a1b1587ce0 100644
--- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp
+++ b/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
diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp
index 9b565f8edee1b7df915f220b78d2e932d353417c..57820afb26c9cec2452509979d1179157dcd1e0f 100644
--- a/src/KOKKOS/pair_eam_fs_kokkos.cpp
+++ b/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
diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp
index 7be8e54605fc0443d92eb64f32598b50ef2bf38e..e84866994781baf23bc807a172068456771e4721 100644
--- a/src/KOKKOS/pair_eam_kokkos.cpp
+++ b/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
-}
\ No newline at end of file
+}
diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h
index 1e01b3df15a7ebb053854e1592a7e96762c7e852..b0614a934b4427d67e451af26e6e10e8edcc3864 100644
--- a/src/KOKKOS/pair_kokkos.h
+++ b/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;
diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp
index 6082c932874f314183370fbb9023b3d091b506e6..6be09548da7410dbc23c553d5aa13a9d3759134d 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.cpp
+++ b/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);
diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp
index a8950a0c79c542e3a98a91ceb5b094ceb0b5da1b..e5c947cc8e56b447e43a1b247c81cdbee38fcccc 100644
--- a/src/KOKKOS/pair_sw_kokkos.cpp
+++ b/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;
diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp
index 75280c8f7c381c668fa0cd1d41c48917d166dfc1..833c815ad9129554b1d8415a9b413b689c0f58a5 100644
--- a/src/KOKKOS/pair_tersoff_kokkos.cpp
+++ b/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;
diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
index d16a7fc4d79b5572552dcf8d955c7c2a4a7e6233..d77ba2f141debfa0fa2d8bbcd67980780ef7993b 100644
--- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
+++ b/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;
diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
index e9bae49fb77ca55530e280df9e391a58e7c85715..040d8c5230be972b2b1de5bef8f3d064642a9528 100644
--- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
+++ b/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;
diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp
index edc8634373421c94a930576dcaa26e3c31303e0f..a5ca7a5366c017b71ef52e908bf55fc03d0a73d3 100644
--- a/src/neigh_list.cpp
+++ b/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);
diff --git a/src/neigh_list.h b/src/neigh_list.h
index 9a77a0311df8c7a55a99791e488c1957a28b0b92..3fb38681148fdc54e7ed0586eb5b83d639697717 100644
--- a/src/neigh_list.h
+++ b/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