Added the fix spring/self/kk source files

src/KOKKOS/fix_spring_self_kokkos.cpp

@@ -0,0 +1,152 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+#include "fix_spring_self_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "update.h"
+#include "modify.h"
+#include "domain_kokkos.h"
+#include "region.h"
+#include "input.h"
+#include "variable.h"
+#include "memory_kokkos.h"
+#include "error.h"
+#include "atom_masks.h"
+#include "kokkos_base.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixSpringSelfKokkos<DeviceType>::FixSpringSelfKokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixSpringSelf(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+
+  maxatom = atom->nmax;
+  memory->destroy(xoriginal);
+  memoryKK->create_kokkos(k_xoriginal,xoriginal,maxatom,3,"spring/self:xoriginal");
+  d_xoriginal = k_xoriginal.view<DeviceType>();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+FixSpringSelfKokkos<DeviceType>::~FixSpringSelfKokkos()
+{
+  if (copymode) return;
+
+  memoryKK->destroy_kokkos(k_xoriginal,xoriginal);
+  xoriginal = nullptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixSpringSelfKokkos<DeviceType>::init()
+{
+  FixSpringSelf::init();
+
+  if (utils::strmatch(update->integrate_style,"^respa"))
+    error->all(FLERR,"Cannot (yet) use respa with Kokkos");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixSpringSelfKokkos<DeviceType>::post_force(int /*vflag*/)
+{
+  atomKK->sync(execution_space, X_MASK | F_MASK | MASK_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  image = atomKK->k_image.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+
+  int nlocal = atom->nlocal;
+
+  // reallocate xoriginal array if necessary
+
+  if (atom->nmax > maxatom) {
+    maxatom = atom->nmax;
+    memoryKK->destroy_kokkos(k_xoriginal,xoriginal);
+    memoryKK->create_kokkos(k_xoriginal,xoriginal,maxatom,3,"fix_spring/self:xoriginal");
+    d_xoriginal = k_xoriginal.view<DeviceType>();
+  }
+
+  double espring_kk;
+
+
+  copymode = 1;
+  //Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixSpringSelfConstant>(0,nlocal),*this, espring_kk);
+  {
+  // local variables for lambda capture
+  auto prd = Few<double,3>(domain->prd);
+  auto h = Few<double,6>(domain->h);
+  auto triclinic = domain->triclinic;
+  auto l_xflag = xflag;
+  auto l_yflag = yflag;
+  auto l_zflag = zflag;
+  auto l_k = k;
+  auto l_x = x;
+  auto l_xoriginal = d_xoriginal;
+  auto l_f = f;
+  auto l_mask = mask;
+  auto l_image = image;
+  auto l_groupbit = groupbit;
+
+  Kokkos::parallel_reduce(nlocal, LAMMPS_LAMBDA(const int& i, double& espring_kk) {
+    if (l_mask[i] & l_groupbit) {
+      Few<double,3> x_i;
+      x_i[0] = l_x(i,0);
+      x_i[1] = l_x(i,1);
+      x_i[2] = l_x(i,2);
+      auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,l_image(i));
+      auto dx = unwrap[0] - l_xoriginal(i, 0);
+      auto dy = unwrap[1] - l_xoriginal(i, 1);
+      auto dz = unwrap[2] - l_xoriginal(i, 2);
+      if (!l_xflag) dx = 0.0;
+      if (!l_yflag) dy = 0.0;
+      if (!l_zflag) dz = 0.0;
+      l_f(i,0) -= l_k*dx;
+      l_f(i,1) -= l_k*dy;
+      l_f(i,2) -= l_k*dz;
+      espring_kk += l_k * (dx*dx + dy*dy + dz*dz);
+    }
+  },espring_kk);
+  }
+
+  copymode = 0;
+
+  atomKK->modified(execution_space, F_MASK);
+
+  espring = 0.5*espring_kk;
+}
+
+namespace LAMMPS_NS {
+template class FixSpringSelfKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class FixSpringSelfKokkos<LMPHostType>;
+#endif
+}
+

src/KOKKOS/fix_spring_self_kokkos.h

@@ -0,0 +1,57 @@
+/* -*- 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 FIX_CLASS
+// clang-format off
+FixStyle(spring/self/kk,FixSpringSelfKokkos<LMPDeviceType>);
+FixStyle(spring/self/kk/device,FixSpringSelfKokkos<LMPDeviceType>);
+FixStyle(spring/self/kk/host,FixSpringSelfKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_FIX_SPRING_SELF_KOKKOS_H
+#define LMP_FIX_SPRING_SELF_KOKKOS_H
+
+#include "fix_spring_self.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class FixSpringSelfKokkos : public FixSpringSelf {
+ public:
+  typedef DeviceType device_type;
+  typedef double value_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  FixSpringSelfKokkos(class LAMMPS *, int, char **);
+  ~FixSpringSelfKokkos() override;
+  void init() override;
+  void post_force(int) override;
+
+ private:
+  DAT::tdual_ffloat_2d k_xoriginal;
+  typename AT::t_ffloat_2d_randomread d_xoriginal;
+
+  typename AT::t_x_array_randomread x;
+  typename AT::t_f_array f;
+  typename AT::t_imageint_1d_randomread image;
+  typename AT::t_int_1d_randomread mask;
+};
+
+}
+
+#endif
+#endif
+