Adding fix_wall_lj93_kokkos

src/KOKKOS/Install.sh

@@ -105,6 +105,8 @@ action fix_setforce_kokkos.cpp
 action fix_setforce_kokkos.h
 action fix_momentum_kokkos.cpp
 action fix_momentum_kokkos.h
+action fix_wall_lj93_kokkos.cpp
+action fix_wall_lj93_kokkos.h
 action fix_wall_reflect_kokkos.cpp
 action fix_wall_reflect_kokkos.h
 action fix_dpd_energy_kokkos.cpp fix_dpd_energy.cpp

src/KOKKOS/fix_wall_lj93_kokkos.cpp

@@ -0,0 +1,104 @@
+/* ----------------------------------------------------------------------
+   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 <math.h>
+#include "fix_wall_lj93_kokkos.h"
+#include "atom_kokkos.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+template <class DeviceType>
+FixWallLJ93Kokkos<DeviceType>::FixWallLJ93Kokkos(LAMMPS *lmp, int narg, char **arg) :
+  FixWallLJ93(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ----------------------------------------------------------------------
+   interaction of all particles in group with a wall
+   m = index of wall coeffs
+   which = xlo,xhi,ylo,yhi,zlo,zhi
+   error if any particle is on or behind wall
+------------------------------------------------------------------------- */
+
+template <class DeviceType>
+void FixWallLJ93Kokkos<DeviceType>::wall_particle(int m_in, int which, double coord_in)
+{
+  m = m_in;
+  coord = coord_in;
+
+  atomKK->sync(execution_space, X_MASK|F_MASK|MASK_MASK);
+  x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+  DAT::tdual_int_scalar k_oneflag = DAT::tdual_int_scalar("fix:oneflag");
+  d_oneflag = k_oneflag.view<DeviceType>();
+
+  int nlocal = atom->nlocal;
+
+  dim = which / 2;
+  side = which % 2;
+  if (side == 0) side = -1;
+
+  copymode = 1;
+  FixWallLJ93KokkosFunctor<DeviceType> wp_functor(this);
+  Kokkos::parallel_reduce(nlocal,wp_functor,ewall);
+  DeviceType::fence();
+  copymode = 0;
+
+  atomKK->modified(execution_space, F_MASK);
+
+  k_oneflag.template modify<DeviceType>();
+  k_oneflag.template sync<LMPHostType>();
+  if (k_oneflag.h_view()) error->one(FLERR,"Particle on or inside fix wall surface");
+}
+
+template <class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void FixWallLJ93Kokkos<DeviceType>::wall_particle_item(int i, value_type ewall) const {
+  if (mask(i) & groupbit) {
+    double delta;
+    if (side < 0) delta = x(i,dim) - coord;
+    else delta = coord - x(i,dim);
+    if (delta >= cutoff[m]) return;
+    if (delta <= 0.0) {
+      d_oneflag() = 1;
+      return;
+    }
+    double rinv = 1.0/delta;
+    double r2inv = rinv*rinv;
+    double r4inv = r2inv*r2inv;
+    double r10inv = r4inv*r4inv*r2inv;
+    double fwall = side * (coeff1[m]*r10inv - coeff2[m]*r4inv);
+    f(i,dim) -= fwall;
+    ewall[0] += coeff3[m]*r4inv*r4inv*rinv -
+      coeff4[m]*r2inv*rinv - offset[m];
+    ewall[m+1] += fwall;
+  }
+}
+
+namespace LAMMPS_NS {
+template class FixWallLJ93Kokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class FixWallLJ93Kokkos<LMPHostType>;
+#endif
+}

src/KOKKOS/fix_wall_lj93_kokkos.h

@@ -0,0 +1,83 @@
+/* -*- 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 FIX_CLASS
+
+FixStyle(wall/lj93/kk,FixWallLJ93Kokkos<LMPDeviceType>)
+FixStyle(wall/lj93/kk/device,FixWallLJ93Kokkos<LMPDeviceType>)
+FixStyle(wall/lj93/kk/host,FixWallLJ93Kokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_FIX_WALL_LJ93_KOKKOS_H
+#define LMP_FIX_WALL_LJ93_KOKKOS_H
+
+#include "fix_wall_lj93.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template <class DeviceType>
+class FixWallLJ93Kokkos : public FixWallLJ93 {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef double value_type[];
+
+  FixWallLJ93Kokkos(class LAMMPS *, int, char **);
+  void wall_particle(int, int, double);
+
+  int m;
+
+  KOKKOS_INLINE_FUNCTION
+  void wall_particle_item(int, value_type) const;
+
+ private:
+  int dim,side;
+  double coord;
+
+  typename AT::t_x_array x;
+  typename AT::t_f_array f;
+  typename AT::t_int_1d mask;
+  typename AT::t_int_scalar d_oneflag;
+};
+
+template <class DeviceType>
+struct FixWallLJ93KokkosFunctor  {
+  typedef DeviceType device_type ;
+  typedef double value_type[];
+  const int value_count;
+
+  FixWallLJ93Kokkos<DeviceType> c;
+  FixWallLJ93KokkosFunctor(FixWallLJ93Kokkos<DeviceType>* c_ptr):
+    c(*c_ptr),
+    value_count(c.m) {}
+  KOKKOS_INLINE_FUNCTION
+  void operator()(const int i, value_type ewall) const {
+    c.wall_particle_item(i,ewall);
+  }
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Particle on or inside fix wall surface
+
+Particles must be "exterior" to the wall in order for energy/force to
+be calculated.
+
+*/

src/fix_wall.cpp

@@ -201,6 +201,8 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
 
 FixWall::~FixWall()
 {
+  if (copymode) return;
+
   for (int m = 0; m < nwall; m++) {
     delete [] xstr[m];
     delete [] estr[m];

src/fix_wall_lj93.h

@@ -28,9 +28,9 @@ class FixWallLJ93 : public FixWall {
  public:
   FixWallLJ93(class LAMMPS *, int, char **);
   void precompute(int);
-  void wall_particle(int, int, double);
+  virtual void wall_particle(int, int, double);
 
- private:
+ protected:
   double coeff1[6],coeff2[6],coeff3[6],coeff4[6],offset[6];
 };