Initial Gaussian grid implementation

src/KOKKOS/compute_gaussian_grid_local_kokkos.cpp

@@ -0,0 +1,85 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   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.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Drew Rohskopf (SNL)
+------------------------------------------------------------------------- */
+
+#include "compute_gaussian_grid_local_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "memory_kokkos.h"
+#include "modify.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor_kokkos.h"
+#include "pair.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeGaussianGridLocalKokkos<DeviceType>::ComputeGaussianGridLocalKokkos(LAMMPS *lmp, int narg, char **arg) :
+  ComputeGaussianGridLocal(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeGaussianGridLocalKokkos<DeviceType>::~ComputeGaussianGridLocalKokkos()
+{
+  if (copymode) return;
+
+  //memoryKK->destroy_kokkos(k_result,result);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeGaussianGridLocalKokkos<DeviceType>::init()
+{
+  ComputeGaussianGridLocal::init();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeGaussianGridLocalKokkos<DeviceType>::compute_local()
+{
+
+  printf(">>> compute_local Kokkos\n");
+
+}
+
+namespace LAMMPS_NS {
+template class ComputeGaussianGridLocalKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class ComputeGaussianGridLocalKokkos<LMPHostType>;
+#endif
+}

src/KOKKOS/compute_gaussian_grid_local_kokkos.h

@@ -0,0 +1,75 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   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 COMPUTE_CLASS
+// clang-format off
+ComputeStyle(gaussian/grid/local/kk,ComputeGaussianGridLocalKokkos<LMPDeviceType>);
+ComputeStyle(gaussian/grid/local/kk/device,ComputeGaussianGridLocalKokkos<LMPDeviceType>);
+ComputeStyle(gaussian/grid/local/kk/host,ComputeGaussianGridLocalKokkos<LMPHostType>);
+// clang-format on
+
+#else
+
+#ifndef LMP_COMPUTE_GAUSSIAN_GRID_LOCAL_KOKKOS_H
+#define LMP_COMPUTE_GAUSSIAN_GRID_LOCAL_KOKKOS_H
+
+#include "compute_gaussian_grid_local.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+// clang-format off
+//struct TagComputeGaussianGridLocal {};
+// clang-format on
+
+template <class DeviceType> class ComputeGaussianGridLocalKokkos : public ComputeGaussianGridLocal {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  ComputeGaussianGridLocalKokkos(class LAMMPS *, int, char **);
+  ~ComputeGaussianGridLocalKokkos() override;
+  void init() override;
+  void compute_local() override;
+
+  //KOKKOS_INLINE_FUNCTION
+  //void operator()(TagComputeGaussianGridLocal const int &) const;
+
+ private:
+  //double adof, mvv2e, mv2d, boltz;
+
+  Kokkos::View<double*, DeviceType> d_radelem;              // element radii
+  Kokkos::View<int*, DeviceType> d_ninside;                // ninside for all atoms in list
+  Kokkos::View<int*, DeviceType> d_map;                    // mapping from atom types to elements
+
+  /*
+  typename AT::t_x_array x;
+  typename AT::t_v_array v;
+  typename ArrayTypes<DeviceType>::t_float_1d rmass;
+  typename ArrayTypes<DeviceType>::t_float_1d mass;
+  typename ArrayTypes<DeviceType>::t_int_1d type;
+  typename ArrayTypes<DeviceType>::t_int_1d mask;
+  */
+
+  //typename AT::t_neighbors_2d d_neighbors;
+  //typename AT::t_int_1d d_ilist;
+  //typename AT::t_int_1d d_numneigh;
+
+  //DAT::tdual_float_2d k_result;
+  //typename AT::t_float_2d d_result;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif

src/KOKKOS/compute_sna_grid_kokkos.h

@@ -252,14 +252,6 @@ class ComputeSNAGridKokkos : public ComputeSNAGrid {
   typename AT::t_float_2d d_grid;
   typename AT::t_float_2d d_gridall;
 
-  //DAT::tdual_float_4d k_gridlocal;
-  //typedef Kokkos::DualView<real_type****, Kokkos::LayoutLeft, DeviceType> t_gridlocal_4d;
-  //typedef Kokkos::View<real_type****, DeviceType> t_4d;
-  // should we use LMPDeviceType below?
-  //typedef Kokkos::DualView<LMP_FLOAT****, LMPDeviceType> tdual_float_4d;
-  //typedef tdual_float_4d::t_dev tdev_float_4d;
-  //tdual_float_4d k_gridlocal;
-  //tdev_float_4d d_gridlocal; 
   DAT::tdual_float_4d k_gridlocal;
   typename AT::t_float_4d d_gridlocal;
 

src/KOKKOS/compute_sna_grid_kokkos_impl.h

@@ -168,22 +168,11 @@ void ComputeSNAGridKokkos<DeviceType, real_type, vector_length>::setup()
   ComputeGrid::set_grid_local();
   
   // allocate arrays
-  //printf(">>> Allocating gridall.\n");
-  //printf(">>> %d %d\n", size_array_rows, size_array_cols);
-  //memoryKK->create_kokkos(k_grid,grid, size_array_rows, size_array_cols, "grid:grid");
   memoryKK->create_kokkos(k_gridall, gridall, size_array_rows, size_array_cols, "grid:gridall");
-  //printf(">>> Allocated gridall.\n");
 
   // do not use or allocate gridlocal for now
 
   gridlocal_allocated = 0;
-  /*
-  if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
-    gridlocal_allocated = 1;
-    memoryKK->create4d_offset_kokkos(k_gridlocal, gridlocal, size_array_cols, nzlo, nzhi, nylo, 
-                                     nyhi, nxlo, nxhi, "grid:gridlocal");
-  }
-  */
   array = gridall;
 
   d_gridlocal = k_gridlocal.template view<DeviceType>();