Use multiple inheritance to remove accelerator_kokkos.h out of pair.h

src/.gitignore

@@ -25,6 +25,7 @@
 /kokkos.h
 /kokkos_type.h
 /kokkos_few.h
+/kokkos_base.h
 
 /manifold*.cpp
 /manifold*.h

src/KOKKOS/Install.sh

@@ -124,8 +124,9 @@ action improper_harmonic_kokkos.cpp improper_harmonic.cpp
 action improper_harmonic_kokkos.h improper_harmonic.h
 action kokkos.cpp
 action kokkos.h
-action kokkos_type.h
+action kokkos_base.h
 action kokkos_few.h
+action kokkos_type.h
 action memory_kokkos.h
 action modify_kokkos.cpp
 action modify_kokkos.h

src/KOKKOS/comm_kokkos.cpp

@@ -28,6 +28,7 @@
 #include "dump.h"
 #include "output.h"
 #include "modify.h"
+#include "kokkos_base.h"
 
 using namespace LAMMPS_NS;
 
@@ -379,6 +380,7 @@ void CommKokkos::forward_comm_pair_device(Pair *pair)
   MPI_Request request;
 
   int nsize = pair->comm_forward;
+  KokkosBase* pairKKBase = (KokkosBase*) pair;
 
   for (iswap = 0; iswap < nswap; iswap++) {
     int n = MAX(max_buf_pair,nsize*sendnum[iswap]);
@@ -391,7 +393,7 @@ void CommKokkos::forward_comm_pair_device(Pair *pair)
 
     // pack buffer
 
-    n = pair->pack_forward_comm_kokkos(sendnum[iswap],k_sendlist,
+    n = pairKKBase->pack_forward_comm_kokkos(sendnum[iswap],k_sendlist,
                                        iswap,k_buf_send_pair,pbc_flag[iswap],pbc[iswap]);
 
     // exchange with another proc
@@ -408,7 +410,7 @@ void CommKokkos::forward_comm_pair_device(Pair *pair)
 
     // unpack buffer
 
-    pair->unpack_forward_comm_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_recv_pair);
+    pairKKBase->unpack_forward_comm_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_recv_pair);
   }
 }
 

src/KOKKOS/kokkos_base.h

@@ -0,0 +1,36 @@
+/* ----------------------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+#ifndef KOKKOS_BASE_H
+#define KOKKOS_BASE_H
+
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+class KokkosBase {
+ public:
+  KokkosBase() {}
+  virtual int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, 
+                                       int, DAT::tdual_xfloat_1d &, 
+                                       int, int *) {return 0;};
+  virtual void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d &) {}
+};
+
+}
+
+#endif
+
+/* ERROR/WARNING messages:
+
+*/

src/KOKKOS/memory_kokkos.h

@@ -14,15 +14,14 @@
 #ifndef LMP_MEMORY_KOKKOS_H
 #define LMP_MEMORY_KOKKOS_H
 
-#ifdef LMP_KOKKOS
+#include "memory.h"
 #include "kokkos_type.h"
-#endif
 
 namespace LAMMPS_NS {
 
 class MemoryKokkos : public Memory {
  public:
-  MemoryKokkos::MemoryKokkos(class LAMMPS *lmp) : Memory(lmp) {}
+  MemoryKokkos(class LAMMPS *lmp) : Memory(lmp) {}
 
 /* ----------------------------------------------------------------------
    Kokkos versions of create/grow/destroy multi-dimensional arrays

src/KOKKOS/neighbor_kokkos.cpp

@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "neighbor_kokkos.h"
-#include "atom.h"
+#include "atom_kokkos.h"
 #include "pair.h"
 #include "fix.h"
 #include "neigh_request.h"

src/KOKKOS/pair_eam_alloy_kokkos.h

@@ -24,6 +24,7 @@ PairStyle(eam/alloy/kk/host,PairEAMAlloyKokkos<LMPHostType>)
 #define LMP_PAIR_EAM_ALLOY_KOKKOS_H
 
 #include <stdio.h>
+#include "kokkos_base.h"
 #include "pair_kokkos.h"
 #include "pair_eam.h"
 #include "neigh_list_kokkos.h"
@@ -49,7 +50,7 @@ struct TagPairEAMAlloyKernelC{};
 // Cannot use virtual inheritance on the GPU
 
 template<class DeviceType>
-class PairEAMAlloyKokkos : public PairEAM {
+class PairEAMAlloyKokkos : public PairEAM, public KokkosBase {
  public:
   enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
   enum {COUL_FLAG=0};
@@ -59,7 +60,7 @@ class PairEAMAlloyKokkos : public PairEAM {
 
   PairEAMAlloyKokkos(class LAMMPS *);
   virtual ~PairEAMAlloyKokkos();
-  virtual void compute(int, int);
+  void compute(int, int);
   void init_style();
   void *extract(const char *, int &) { return NULL; }
   void coeff(int, char **);
@@ -107,11 +108,11 @@ class PairEAMAlloyKokkos : public PairEAM {
       const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
                   const F_FLOAT &dely, const F_FLOAT &delz) const;
 
-  virtual int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
+  int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
                        int, int *);
-  virtual void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
-  virtual int pack_forward_comm(int, int *, double *, int, int *);
-  virtual void unpack_forward_comm(int, int, double *);
+  void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
+  int pack_forward_comm(int, int *, double *, int, int *);
+  void unpack_forward_comm(int, int, double *);
   int pack_reverse_comm(int, int, double *);
   void unpack_reverse_comm(int, int *, double *);
 
@@ -148,7 +149,7 @@ class PairEAMAlloyKokkos : public PairEAM {
   t_ffloat_2d_n7_randomread d_rhor_spline;
   t_ffloat_2d_n7_randomread d_z2r_spline;
 
-  virtual void file2array();
+  void file2array();
   void file2array_alloy();
   void array2spline();
   void interpolate(int, double, double *, t_host_ffloat_2d_n7, int);

src/KOKKOS/pair_eam_fs_kokkos.h

@@ -24,6 +24,7 @@ PairStyle(eam/fs/kk/host,PairEAMFSKokkos<LMPHostType>)
 #define LMP_PAIR_EAM_FS_KOKKOS_H
 
 #include <stdio.h>
+#include "kokkos_base.h"
 #include "pair_kokkos.h"
 #include "pair_eam.h"
 #include "neigh_list_kokkos.h"
@@ -49,7 +50,7 @@ struct TagPairEAMFSKernelC{};
 // Cannot use virtual inheritance on the GPU
 
 template<class DeviceType>
-class PairEAMFSKokkos : public PairEAM {
+class PairEAMFSKokkos : public PairEAM, public KokkosBase {
  public:
   enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
   enum {COUL_FLAG=0};
@@ -59,7 +60,7 @@ class PairEAMFSKokkos : public PairEAM {
 
   PairEAMFSKokkos(class LAMMPS *);
   virtual ~PairEAMFSKokkos();
-  virtual void compute(int, int);
+  void compute(int, int);
   void init_style();
   void *extract(const char *, int &) { return NULL; }
   void coeff(int, char **);
@@ -107,11 +108,11 @@ class PairEAMFSKokkos : public PairEAM {
       const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
                   const F_FLOAT &dely, const F_FLOAT &delz) const;
 
-  virtual int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
+  int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
                        int, int *);
-  virtual void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
-  virtual int pack_forward_comm(int, int *, double *, int, int *);
-  virtual void unpack_forward_comm(int, int, double *);
+  void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
+  int pack_forward_comm(int, int *, double *, int, int *);
+  void unpack_forward_comm(int, int, double *);
   int pack_reverse_comm(int, int, double *);
   void unpack_reverse_comm(int, int *, double *);
 
@@ -148,7 +149,7 @@ class PairEAMFSKokkos : public PairEAM {
   t_ffloat_2d_n7_randomread d_rhor_spline;
   t_ffloat_2d_n7_randomread d_z2r_spline;
 
-  virtual void file2array();
+  void file2array();
   void file2array_fs();
   void array2spline();
   void interpolate(int, double, double *, t_host_ffloat_2d_n7, int);

src/KOKKOS/pair_eam_kokkos.h

@@ -24,6 +24,7 @@ PairStyle(eam/kk/host,PairEAMKokkos<LMPHostType>)
 #define LMP_PAIR_EAM_KOKKOS_H
 
 #include <stdio.h>
+#include "kokkos_base.h"
 #include "pair_kokkos.h"
 #include "pair_eam.h"
 #include "neigh_list_kokkos.h"
@@ -47,7 +48,7 @@ template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
 struct TagPairEAMKernelC{};
 
 template<class DeviceType>
-class PairEAMKokkos : public PairEAM {
+class PairEAMKokkos : public PairEAM, public KokkosBase {
  public:
   enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
   enum {COUL_FLAG=0};
@@ -57,7 +58,7 @@ class PairEAMKokkos : public PairEAM {
 
   PairEAMKokkos(class LAMMPS *);
   virtual ~PairEAMKokkos();
-  virtual void compute(int, int);
+  void compute(int, int);
   void init_style();
   void *extract(const char *, int &) { return NULL; }
 
@@ -104,11 +105,11 @@ class PairEAMKokkos : public PairEAM {
       const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
                   const F_FLOAT &dely, const F_FLOAT &delz) const;
 
-  virtual int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
+  int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
                        int, int *);
-  virtual void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
-  virtual int pack_forward_comm(int, int *, double *, int, int *);
-  virtual void unpack_forward_comm(int, int, double *);
+  void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
+  int pack_forward_comm(int, int *, double *, int, int *);
+  void unpack_forward_comm(int, int, double *);
   int pack_reverse_comm(int, int, double *);
   void unpack_reverse_comm(int, int *, double *);
 
@@ -146,7 +147,7 @@ class PairEAMKokkos : public PairEAM {
   t_ffloat_2d_n7_randomread d_z2r_spline;
   void interpolate(int, double, double *, t_host_ffloat_2d_n7, int);
 
-  virtual void file2array();
+  void file2array();
   void array2spline();
 
   typename AT::t_neighbors_2d d_neighbors;

src/KOKKOS/pair_hybrid_kokkos.cpp

@@ -27,6 +27,7 @@
 #include "error.h"
 #include "respa.h"
 #include "atom_masks.h"
+#include "kokkos.h"
 
 using namespace LAMMPS_NS;
 

src/KOKKOS/pair_reaxc_kokkos.cpp

@@ -38,6 +38,7 @@
 #include "reaxc_defs.h"
 #include "reaxc_lookup.h"
 #include "reaxc_tool_box.h"
+#include "modify.h"
 
 
 #define TEAMSIZE 128

src/accelerator_kokkos.h

@@ -91,9 +91,9 @@ class NeighborKokkos : public Neighbor {
   ~NeighborKokkos() {}
 };
 
-class MemoryKokkos : public MemoryBrick {
+class MemoryKokkos : public Memory {
  public:
-  MemoryKokkos(class LAMMPS *lmp) : MemoryBrick(lmp) {}
+  MemoryKokkos(class LAMMPS *lmp) : Memory(lmp) {}
   ~MemoryKokkos() {}
   void grow_kokkos(tagint **, tagint **, int, int, const char*) {}
 };

src/compute_aggregate_atom.cpp

@@ -16,6 +16,7 @@
 ------------------------------------------------------------------------- */
 
 #include <string.h>
+#include <math.h>
 #include "compute_aggregate_atom.h"
 #include "atom.h"
 #include "atom_vec.h"

src/compute_orientorder_atom.cpp

@@ -18,6 +18,7 @@
 
 #include <string.h>
 #include <stdlib.h>
+#include <math.h>
 #include "compute_orientorder_atom.h"
 #include "atom.h"
 #include "update.h"

src/compute_rdf.cpp

@@ -32,6 +32,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
+#include "comm.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;

src/pair.h

@@ -15,7 +15,6 @@
 #define LMP_PAIR_H
 
 #include "pointers.h"
-#include "accelerator_kokkos.h"
 
 namespace LAMMPS_NS {
 
@@ -165,10 +164,6 @@ class Pair : protected Pointers {
 
   virtual int pack_forward_comm(int, int *, double *, int, int *) {return 0;}
   virtual void unpack_forward_comm(int, int, double *) {}
-  virtual int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, 
-                                       int, DAT::tdual_xfloat_1d &, 
-                                       int, int *) {return 0;};
-  virtual void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d &) {}
   virtual int pack_reverse_comm(int, int, double *) {return 0;}
   virtual void unpack_reverse_comm(int, int *, double *) {}
   virtual double memory_usage();

src/write_coeff.cpp

@@ -23,6 +23,7 @@
 #include "force.h"
 #include "universe.h"
 #include "error.h"
+#include "domain.h"
 
 using namespace LAMMPS_NS;