diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index ebafb87466060dfc6a10fca33c23b580b754c184..7a725a021c7073228568d8fe1ef2d47b68d1bd33 100644
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -109,6 +109,8 @@ action neigh_list_kokkos.cpp
action neigh_list_kokkos.h
action neighbor_kokkos.cpp
action neighbor_kokkos.h
+action npair_copy_kokkos.cpp
+action npair_copy_kokkos.h
action npair_kokkos.cpp
action npair_kokkos.h
action nbin_kokkos.cpp
diff --git a/src/KOKKOS/nbin_kokkos.cpp b/src/KOKKOS/nbin_kokkos.cpp
index feec72f45acaaca8c42c44735aba6dda0f424b79..9a73e23b42ede4b3abf8a504d311ac7167d0f8f4 100644
--- a/src/KOKKOS/nbin_kokkos.cpp
+++ b/src/KOKKOS/nbin_kokkos.cpp
@@ -116,6 +116,7 @@ void NBinKokkos<DeviceType>::bin_atoms()
k_bins = DAT::tdual_int_2d("bins", mbins, atoms_per_bin);
bins = k_bins.view<DeviceType>();
c_bins = bins;
+ last_bin_memory = update->ntimestep;
}
}
}
diff --git a/src/KOKKOS/npair_copy_kokkos.cpp b/src/KOKKOS/npair_copy_kokkos.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..6835d8c1b54ee37d5be17f7d60cfc1dda1370cbd
--- /dev/null
+++ b/src/KOKKOS/npair_copy_kokkos.cpp
@@ -0,0 +1,62 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "npair_copy_kokkos.h"
+#include "neighbor.h"
+#include "neigh_list_kokkos.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "molecule.h"
+#include "domain.h"
+#include "my_page.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+NPairCopyKokkos<DeviceType>::NPairCopyKokkos(LAMMPS *lmp) : NPair(lmp) {}
+
+/* ----------------------------------------------------------------------
+ create list which is simply a copy of parent list
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NPairCopyKokkos<DeviceType>::build(NeighList *list)
+{
+ NeighList *listcopy = list->listcopy;
+
+ list->inum = listcopy->inum;
+ list->gnum = listcopy->gnum;
+ list->ilist = listcopy->ilist;
+ list->numneigh = listcopy->numneigh;
+ list->firstneigh = listcopy->firstneigh;
+ list->firstdouble = listcopy->firstdouble;
+ list->ipage = listcopy->ipage;
+ list->dpage = listcopy->dpage;
+
+ NeighListKokkos<DeviceType>* list_kk = (NeighListKokkos<DeviceType>*) list;
+ NeighListKokkos<DeviceType>* listcopy_kk = (NeighListKokkos<DeviceType>*) list->listcopy;
+
+ list_kk->d_ilist = listcopy_kk->d_ilist;
+ list_kk->d_numneigh = listcopy_kk->d_numneigh;
+ list_kk->d_neighbors = listcopy_kk->d_neighbors;
+}
+
+namespace LAMMPS_NS {
+template class NPairCopyKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class NPairCopyKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/npair_copy_kokkos.h b/src/KOKKOS/npair_copy_kokkos.h
new file mode 100644
index 0000000000000000000000000000000000000000..84eb10b204122d03ff612209b39070fff3cb1a8e
--- /dev/null
+++ b/src/KOKKOS/npair_copy_kokkos.h
@@ -0,0 +1,48 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+
+NPairStyle(copy/kk/device,
+ NPairCopyKokkos<LMPDeviceType>,
+ NP_COPY | NP_KOKKOS_DEVICE)
+
+NPairStyle(copy/kk/host,
+ NPairCopyKokkos<LMPHostType>,
+ NP_COPY | NP_KOKKOS_HOST)
+
+#else
+
+#ifndef LMP_NPAIR_COPY_KOKKOS_H
+#define LMP_NPAIR_COPY_KOKKOS_H
+
+#include "npair.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class NPairCopyKokkos : public NPair {
+ public:
+ NPairCopyKokkos(class LAMMPS *);
+ ~NPairCopyKokkos() {}
+ void build(class NeighList *);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp
index f9873044520e00627d177bbe05ae1fe59c1bc3c4..fd32cd463e548045f826c10295310515b5f765db 100644
--- a/src/KOKKOS/npair_kokkos.cpp
+++ b/src/KOKKOS/npair_kokkos.cpp
@@ -51,9 +51,9 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST>::copy_neighbor_info()
k_ex2_type = neighborKK->k_ex2_type;
k_ex_type = neighborKK->k_ex_type;
k_ex1_group = neighborKK->k_ex1_group;
- k_ex2_group = neighborKK->k_ex1_group;
- k_ex1_bit = neighborKK->k_ex1_group;
- k_ex2_bit = neighborKK->k_ex1_group;
+ k_ex2_group = neighborKK->k_ex2_group;
+ k_ex1_bit = neighborKK->k_ex1_bit;
+ k_ex2_bit = neighborKK->k_ex2_bit;
k_ex_mol_group = neighborKK->k_ex_mol_group;
k_ex_mol_bit = neighborKK->k_ex_mol_bit;
}
@@ -135,16 +135,16 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST>::build(NeighList *list_)
atomKK->molecular,
nbinx,nbiny,nbinz,mbinx,mbiny,mbinz,mbinxlo,mbinylo,mbinzlo,
bininvx,bininvy,bininvz,
- exclude, nex_type,maxex_type,
+ exclude, nex_type,
k_ex1_type.view<DeviceType>(),
k_ex2_type.view<DeviceType>(),
k_ex_type.view<DeviceType>(),
- nex_group,maxex_group,
+ nex_group,
k_ex1_group.view<DeviceType>(),
k_ex2_group.view<DeviceType>(),
k_ex1_bit.view<DeviceType>(),
k_ex2_bit.view<DeviceType>(),
- nex_mol, maxex_mol,
+ nex_mol,
k_ex_mol_group.view<DeviceType>(),
k_ex_mol_bit.view<DeviceType>(),
bboxhi,bboxlo,
@@ -161,6 +161,8 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST>::build(NeighList *list_)
k_ex2_bit.sync<DeviceType>();
k_ex_mol_group.sync<DeviceType>();
k_ex_mol_bit.sync<DeviceType>();
+ k_bincount.sync<DeviceType>(),
+ k_bins.sync<DeviceType>(),
atomKK->sync(Device,X_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK|TAG_MASK|SPECIAL_MASK);
data.special_flag[0] = special_flag[0];
@@ -415,6 +417,7 @@ void NeighborKokkosExecute<DeviceType>::
if(n >= new_maxneighs()) new_maxneighs() = n;
}
+
neigh_list.d_ilist(i) = i;
}
diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h
index 666508a22de083a5f76204c7a93ee962e4dcc51f..4b771751915d591f61245034d9fa8a90cf6f8d7a 100644
--- a/src/KOKKOS/npair_kokkos.h
+++ b/src/KOKKOS/npair_kokkos.h
@@ -75,14 +75,6 @@ class NPairKokkos : public NPair {
private:
int newton_pair;
- int nex_type;
- int maxex_type;
-
- int nex_group;
- int maxex_group;
-
- int nex_mol;
- int maxex_mol;
// data from Neighbor class
@@ -127,17 +119,14 @@ class NeighborKokkosExecute
const int exclude;
const int nex_type;
- const int maxex_type;
const typename AT::t_int_1d_const ex1_type,ex2_type;
const typename AT::t_int_2d_const ex_type;
const int nex_group;
- const int maxex_group;
const typename AT::t_int_1d_const ex1_group,ex2_group;
const typename AT::t_int_1d_const ex1_bit,ex2_bit;
const int nex_mol;
- const int maxex_mol;
const typename AT::t_int_1d_const ex_mol_group;
const typename AT::t_int_1d_const ex_mol_bit;
@@ -204,16 +193,16 @@ class NeighborKokkosExecute
const int & _mbinx,const int & _mbiny,const int & _mbinz,
const int & _mbinxlo,const int & _mbinylo,const int & _mbinzlo,
const X_FLOAT &_bininvx,const X_FLOAT &_bininvy,const X_FLOAT &_bininvz,
- const int & _exclude,const int & _nex_type,const int & _maxex_type,
+ const int & _exclude,const int & _nex_type,
const typename AT::t_int_1d_const & _ex1_type,
const typename AT::t_int_1d_const & _ex2_type,
const typename AT::t_int_2d_const & _ex_type,
- const int & _nex_group,const int & _maxex_group,
+ const int & _nex_group,
const typename AT::t_int_1d_const & _ex1_group,
const typename AT::t_int_1d_const & _ex2_group,
const typename AT::t_int_1d_const & _ex1_bit,
const typename AT::t_int_1d_const & _ex2_bit,
- const int & _nex_mol,const int & _maxex_mol,
+ const int & _nex_mol,
const typename AT::t_int_1d_const & _ex_mol_group,
const typename AT::t_int_1d_const & _ex_mol_bit,
const X_FLOAT *_bboxhi, const X_FLOAT* _bboxlo,
@@ -229,11 +218,11 @@ class NeighborKokkosExecute
mbinx(_mbinx),mbiny(_mbiny),mbinz(_mbinz),
mbinxlo(_mbinxlo),mbinylo(_mbinylo),mbinzlo(_mbinzlo),
bininvx(_bininvx),bininvy(_bininvy),bininvz(_bininvz),
- exclude(_exclude),nex_type(_nex_type),maxex_type(_maxex_type),
+ exclude(_exclude),nex_type(_nex_type),
ex1_type(_ex1_type),ex2_type(_ex2_type),ex_type(_ex_type),
- nex_group(_nex_group),maxex_group(_maxex_group),
+ nex_group(_nex_group),
ex1_group(_ex1_group),ex2_group(_ex2_group),
- ex1_bit(_ex1_bit),ex2_bit(_ex2_bit),nex_mol(_nex_mol),maxex_mol(_maxex_mol),
+ ex1_bit(_ex1_bit),ex2_bit(_ex2_bit),nex_mol(_nex_mol),
ex_mol_group(_ex_mol_group),ex_mol_bit(_ex_mol_bit),
xperiodic(_xperiodic),yperiodic(_yperiodic),zperiodic(_zperiodic),
xprd_half(_xprd_half),yprd_half(_yprd_half),zprd_half(_zprd_half) {
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index f27376cb2a2819b8e4d72a900a50df21c17ba5af..81f33e24791f684c9ebdc12f783f52ede7524263 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -660,10 +660,8 @@ void Neighbor::init_pair()
// processes copy,skip,half_from_full,granhistory,respaouter lists
// error checks and resets internal ptrs to other lists that now exist
- for (i = 0; i < nrequest; i++) {
- if (!lists[i]) continue;
+ for (i = 0; i < nrequest; i++)
lists[i]->post_constructor(requests[i]);
- }
// (B) rule:
// if request = pair, half, newton != 2
@@ -680,6 +678,10 @@ void Neighbor::init_pair()
for (i = 0; i < nrequest; i++) {
if (requests[i]->pair && requests[i]->half && requests[i]->newton != 2) {
for (j = 0; j < nrequest; j++) {
+ // Kokkos doesn't yet support half from full
+ if (requests[i]->kokkos_device || requests[j]->kokkos_device) continue;
+ if (requests[i]->kokkos_host || requests[j]->kokkos_host) continue;
+
if (requests[j]->full && requests[j]->occasional == 0 &&
!requests[j]->skip && !requests[j]->copy) break;
}
@@ -706,6 +708,10 @@ void Neighbor::init_pair()
for (i = 0; i < nrequest; i++) {
if (!requests[i]->fix && !requests[i]->compute) continue;
for (j = 0; j < nrequest; j++) {
+ // Kokkos flags must match
+ if (requests[i]->kokkos_device != requests[j]->kokkos_device) continue;
+ if (requests[i]->kokkos_host != requests[j]->kokkos_host) continue;
+
if (requests[i]->half && requests[j]->pair &&
!requests[j]->skip && requests[j]->half && !requests[j]->copy)
break;
@@ -727,6 +733,10 @@ void Neighbor::init_pair()
continue;
}
for (j = 0; j < nrequest; j++) {
+ // Kokkos doesn't yet support half from full
+ if (requests[i]->kokkos_device || requests[j]->kokkos_device) continue;
+ if (requests[i]->kokkos_host || requests[j]->kokkos_host) continue;
+
if (requests[i]->half && requests[j]->pair &&
!requests[j]->skip && requests[j]->full && !requests[j]->copy)
break;
@@ -1434,7 +1444,11 @@ int Neighbor::choose_pair(NeighRequest *rq)
for (int i = 0; i < npclass; i++) {
mask = pairmasks[i];
- if (copyflag && (mask & NP_COPY)) return i+1;
+ if (copyflag && (mask & NP_COPY)) {
+ if (kokkos_device_flag != (mask & NP_KOKKOS_DEVICE)) continue;
+ if (kokkos_host_flag != (mask & NP_KOKKOS_HOST)) continue;
+ return i+1;
+ }
if (skipflag != (mask & NP_SKIP)) continue;
if (halfflag) {