Add Kokkos version of pair_style soft

src/KOKKOS/Install.sh

@@ -363,6 +363,8 @@ action pair_reaxff_kokkos.h pair_reaxff.h
 action pair_snap_kokkos_impl.h pair_snap.cpp
 action pair_snap_kokkos.cpp pair_snap.cpp
 action pair_snap_kokkos.h pair_snap.h
+action pair_soft_kokkos.cpp
+action pair_soft_kokkos.h
 action pair_sw_kokkos.cpp pair_sw.cpp
 action pair_sw_kokkos.h pair_sw.h
 action pair_table_kokkos.cpp

src/KOKKOS/pair_soft_kokkos.cpp

@@ -0,0 +1,255 @@
+// 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 "pair_soft_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "error.h"
+#include "force.h"
+#include "kokkos.h"
+#include "math_const.h"
+#include "memory_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairSoftKokkos<DeviceType>::PairSoftKokkos(LAMMPS *lmp) : PairSoft(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairSoftKokkos<DeviceType>::~PairSoftKokkos()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->destroy_kokkos(k_cutsq,cutsq);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairSoftKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  atomKK->sync(execution_space,datamask_read);
+  k_cutsq.template sync<DeviceType>();
+  k_params.template sync<DeviceType>();
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  x = atomKK->k_x.view<DeviceType>();
+  c_x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+  nlocal = atom->nlocal;
+  nall = atom->nlocal + atom->nghost;
+  newton_pair = force->newton_pair;
+  special_lj[0] = force->special_lj[0];
+  special_lj[1] = force->special_lj[1];
+  special_lj[2] = force->special_lj[2];
+  special_lj[3] = force->special_lj[3];
+
+  // loop over neighbors of my atoms
+
+  copymode = 1;
+
+  EV_FLOAT ev = pair_compute<PairSoftKokkos<DeviceType>,void >(this,(NeighListKokkos<DeviceType>*)list);
+
+  if (eflag_global) eng_vdwl += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.template sync<LMPHostType>();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+  copymode = 0;
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairSoftKokkos<DeviceType>::
+compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
+  (void) i;
+  const F_FLOAT r = sqrt(rsq);
+  const F_FLOAT cut_ij = STACKPARAMS?m_params[itype][jtype].cut:params(itype,jtype).cut;
+  const F_FLOAT prefactor_ij = STACKPARAMS?m_params[itype][jtype].prefactor:params(itype,jtype).prefactor;
+  const F_FLOAT arg = MY_PI*r/cut_ij;
+
+  F_FLOAT fpair = 0.0;
+  if (r > 0.0) fpair = prefactor_ij *
+                 sin(arg) * MY_PI/cut_ij/r;
+
+  return fpair;
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairSoftKokkos<DeviceType>::
+compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
+  (void) i;
+  const F_FLOAT r = sqrt(rsq);
+  const F_FLOAT cut_ij = STACKPARAMS?m_params[itype][jtype].cut:params(itype,jtype).cut;
+  const F_FLOAT prefactor_ij = STACKPARAMS?m_params[itype][jtype].prefactor:params(itype,jtype).prefactor;
+  const F_FLOAT arg = MY_PI*r/cut_ij;
+
+  return prefactor_ij*(1.0+cos(arg));
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairSoftKokkos<DeviceType>::allocate()
+{
+  PairSoft::allocate();
+
+  int n = atom->ntypes;
+  memory->destroy(cutsq);
+  memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+  d_cutsq = k_cutsq.template view<DeviceType>();
+  k_params = Kokkos::DualView<params_soft**,Kokkos::LayoutRight,DeviceType>("PairSoft::params",n+1,n+1);
+  params = k_params.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairSoftKokkos<DeviceType>::settings(int narg, char **arg)
+{
+  if (narg > 2) error->all(FLERR,"Illegal pair_style command");
+
+  PairSoft::settings(1,arg);
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairSoftKokkos<DeviceType>::init_style()
+{
+  PairSoft::init_style();
+
+  // error if rRESPA with inner levels
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
+    int respa = 0;
+    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+    if (respa)
+      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+  }
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this);
+  request->set_kokkos_host(std::is_same_v<DeviceType,LMPHostType> &&
+                           !std::is_same_v<DeviceType,LMPDeviceType>);
+  request->set_kokkos_device(std::is_same_v<DeviceType,LMPDeviceType>);
+  if (neighflag == FULL) request->enable_full();
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+double PairSoftKokkos<DeviceType>::init_one(int i, int j)
+{
+  double cutone = PairSoft::init_one(i,j);
+
+  k_params.h_view(i,j).prefactor = prefactor[i][j];
+  k_params.h_view(i,j).cut = cutone;
+  k_params.h_view(i,j).cutsq = cutone*cutone;
+  k_params.h_view(j,i) = k_params.h_view(i,j);
+  if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+    m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
+    m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
+  }
+
+  k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
+  k_cutsq.template modify<LMPHostType>();
+  k_params.template modify<LMPHostType>();
+
+  return cutone;
+}
+
+namespace LAMMPS_NS {
+template class PairSoftKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class PairSoftKokkos<LMPHostType>;
+#endif
+}
+

src/KOKKOS/pair_soft_kokkos.h

@@ -0,0 +1,114 @@
+/* -*- 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 PAIR_CLASS
+// clang-format off
+PairStyle(soft/kk,PairSoftKokkos<LMPDeviceType>);
+PairStyle(soft/kk/device,PairSoftKokkos<LMPDeviceType>);
+PairStyle(soft/kk/host,PairSoftKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_SOFT_KOKKOS_H
+#define LMP_PAIR_SOFT_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_soft.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairSoftKokkos : public PairSoft {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=0};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  PairSoftKokkos(class LAMMPS *);
+  ~PairSoftKokkos() override;
+
+  void compute(int, int) override;
+
+  void settings(int, char **) override;
+  void init_style() override;
+  double init_one(int, int) override;
+
+  struct params_soft{
+    KOKKOS_INLINE_FUNCTION
+    params_soft() {cutsq=0,cut=0,prefactor=0;};
+    KOKKOS_INLINE_FUNCTION
+    params_soft(int /*i*/) {cutsq=0,cut=0,prefactor=0;};
+    F_FLOAT cutsq,cut,prefactor;
+  };
+
+ protected:
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
+
+  template<bool STACKPARAMS, class Specialisation>
+  KOKKOS_INLINE_FUNCTION
+  F_FLOAT compute_ecoul(const F_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/,
+                        const int& /*itype*/, const int& /*jtype*/) const { return 0; }
+
+  Kokkos::DualView<params_soft**,Kokkos::LayoutRight,DeviceType> k_params;
+  typename Kokkos::DualView<params_soft**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+  params_soft m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];  // hardwired to space for 12 atom types
+  F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+  typename AT::t_x_array_randomread x;
+  typename AT::t_x_array c_x;
+  typename AT::t_f_array f;
+  typename AT::t_int_1d_randomread type;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  typename AT::t_efloat_1d d_eatom;
+  typename AT::t_virial_array d_vatom;
+
+  int newton_pair;
+  double special_lj[4];
+
+  typename AT::tdual_ffloat_2d k_cutsq;
+  typename AT::t_ffloat_2d d_cutsq;
+
+  int neighflag;
+  int nlocal,nall,eflag,vflag;
+
+  void allocate() override;
+  friend struct PairComputeFunctor<PairSoftKokkos,FULL,true,0>;
+  friend struct PairComputeFunctor<PairSoftKokkos,FULL,true,1>;
+  friend struct PairComputeFunctor<PairSoftKokkos,HALF,true>;
+  friend struct PairComputeFunctor<PairSoftKokkos,HALFTHREAD,true>;
+  friend struct PairComputeFunctor<PairSoftKokkos,FULL,false,0>;
+  friend struct PairComputeFunctor<PairSoftKokkos,FULL,false,1>;
+  friend struct PairComputeFunctor<PairSoftKokkos,HALF,false>;
+  friend struct PairComputeFunctor<PairSoftKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairSoftKokkos,FULL,0>(PairSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairSoftKokkos,FULL,1>(PairSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairSoftKokkos,HALF>(PairSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairSoftKokkos,HALFTHREAD>(PairSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairSoftKokkos>(PairSoftKokkos*,NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairSoftKokkos>(PairSoftKokkos*);
+};
+
+}
+
+#endif
+#endif
+

src/pair_soft.cpp

@@ -39,6 +39,8 @@ PairSoft::PairSoft(LAMMPS *lmp) : Pair(lmp)
 
 PairSoft::~PairSoft()
 {
+  if (copymode) return;
+
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);

src/pair_soft.h

@@ -49,7 +49,7 @@ class PairSoft : public Pair {
   double **prefactor;
   double **cut;
 
-  void allocate();
+  virtual void allocate();
 };
 
 }    // namespace LAMMPS_NS