Ported fix enforce2d to Kokkos.

:line

fix enforce2d command :h3

fix enforce2d/kk command :h3

[Syntax:]

/* -*- 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.

------------------------------------------------------------------------- */

/* ----------------------------------------------------------------------

   Contributing authors: Stefan Paquay (Brandeis University)

------------------------------------------------------------------------- */

#include "atom_masks.h"

#include "atom_kokkos.h"

#include "fix_enforce2d_kokkos.h"

using namespace LAMMPS_NS;

template <class DeviceType>

FixEnforce2DKokkos<DeviceType>::FixEnforce2DKokkos(LAMMPS *lmp, int narg, char **arg) :

  FixEnforce2D(lmp, narg, arg)

{

  kokkosable = 1;

  atomKK = (AtomKokkos *) atom;

  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;

  datamask_read   = X_MASK | V_MASK | F_MASK | MASK_MASK;

  datamask_modify = X_MASK | V_MASK | F_MASK;

}

template <class DeviceType>

void FixEnforce2DKokkos<DeviceType>::setup(int vflag)

{

  post_force(vflag);

}

template <class DeviceType>

void FixEnforce2DKokkos<DeviceType>::post_force(int vflag)

{

  atomKK->sync(execution_space,datamask_read);

  atomKK->modified(execution_space,datamask_modify);

  x = atomKK->k_x.view<DeviceType>();

  v = atomKK->k_v.view<DeviceType>();

  f = atomKK->k_f.view<DeviceType>();

  mask = atomKK->k_mask.view<DeviceType>();

  int nlocal = atomKK->nlocal;

  if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst;

  FixEnforce2DKokkosPostForceFunctor<DeviceType> functor(this);

  Kokkos::parallel_for(nlocal,functor);

  // Probably sync here again?

  atomKK->sync(execution_space,datamask_read);

  atomKK->modified(execution_space,datamask_modify);

  for (int m = 0; m < nfixlist; m++)

    flist[m]->enforce2d();

}

template <class DeviceType>

void FixEnforce2DKokkos<DeviceType>::post_force_item( int i ) const

{

  if (mask[i] & groupbit){

    v(i,2) = 0;

    x(i,2) = 0;

    f(i,2) = 0;

    // Add for omega, angmom, torque...

  }

}

template<class DeviceType>

void FixEnforce2DKokkos<DeviceType>::cleanup_copy()

{

  id = style = NULL;

  vatom = NULL;

}

namespace LAMMPS_NS {

template class FixEnforce2DKokkos<LMPDeviceType>;

#ifdef KOKKOS_HAVE_CUDA

template class FixEnforce2DKokkos<LMPHostType>;

#endif

}

/* -*- 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(enforce2d/kk,FixEnforce2DKokkos<LMPDeviceType>)

FixStyle(enforce2d/kk/device,FixEnforce2DKokkos<LMPDeviceType>)

FixStyle(enforce2d/kk/host,FixEnforce2DKokkos<LMPHostType>)

#else

#ifndef LMP_FIX_ENFORCE2D_KOKKOS_H

#define LMP_FIX_ENFORCE2D_KOKKOS_H

#include "fix_enforce2d.h"

#include "kokkos_type.h"

namespace LAMMPS_NS {

template<class DeviceType>

class FixEnforce2DKokkos : public FixEnforce2D {

 public:

  FixEnforce2DKokkos(class LAMMPS *, int, char **);

  // ~FixEnforce2DKokkos() {}

  // void init();

  void cleanup_copy();

  void setup(int);

  void post_force(int);

  KOKKOS_INLINE_FUNCTION

  void post_force_item(int) const;

  // void min_setup(int);       Kokkos does not support minimization (yet)

  // void min_post_force(int);  Kokkos does not support minimization (yet)

  // void post_force_respa(int, int, int);  No RRESPA support yet.

 private:

  typename ArrayTypes<DeviceType>::t_x_array x;

  typename ArrayTypes<DeviceType>::t_v_array v;

  typename ArrayTypes<DeviceType>::t_f_array f;

  typename ArrayTypes<DeviceType>::t_int_1d mask;

};

template <class DeviceType>

struct FixEnforce2DKokkosPostForceFunctor  {

  typedef DeviceType device_type;

  FixEnforce2DKokkos<DeviceType> c;

  FixEnforce2DKokkosPostForceFunctor(FixEnforce2DKokkos<DeviceType>* c_ptr):

    c(*c_ptr) {c.cleanup_copy();};

  KOKKOS_INLINE_FUNCTION

  void operator()(const int i) const {

    c.post_force_item(i);

  }

};

}

#endif

#endif

/* ERROR/WARNING messages:

E: Illegal ... command

Self-explanatory.  Check the input script syntax and compare to the

documentation for the command.  You can use -echo screen as a

command-line option when running LAMMPS to see the offending line.

E: Cannot use fix enforce2d with 3d simulation

Self-explanatory.

E: Fix enforce2d must be defined after fix %s

UNDOCUMENTED

*/