Unverified Commit 5fc4aaef authored by Steve Plimpton's avatar Steve Plimpton Committed by GitHub
Browse files

Merge pull request #940 from Pakketeretet2/port-enforce2d-kokkos 

Port enforce2d kokkos
parents 6dfb74f2 d4f8940f

doc/src/Section_commands.txt

+1 −1
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@@ -582,7 +582,7 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. 
"dt/reset"_fix_dt_reset.html,

"efield"_fix_efield.html,

"ehex"_fix_ehex.html,

"enforce2d"_fix_enforce2d.html,

"enforce2d (k)"_fix_enforce2d.html,

"evaporate"_fix_evaporate.html,

"external"_fix_external.html,

"freeze"_fix_freeze.html,

doc/src/fix_enforce2d.txt

+8 −6
Original line number Diff line number Diff line
@@ -7,6 +7,7 @@ 
:line



fix enforce2d command :h3

fix enforce2d/kk command :h3



[Syntax:]
@@ -27,12 +28,13 @@ not move from their initial z coordinate. 


:line



Styles with a suffix are functionally the same as the corresponding

style without the suffix.  They have been optimized to run faster,

depending on your available hardware, as discussed in

"Section 5"_Section_accelerate.html of the manual.  The

accelerated styles take the same arguments and should produce the same

results, except for round-off and precision issues.

Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are

functionally the same as the corresponding style without the suffix.

They have been optimized to run faster, depending on your available

hardware, as discussed in "Section 5"_Section_accelerate.html

of the manual.  The accelerated styles take the same arguments and

should produce the same results, except for round-off and precision

issues.



These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,

USER-OMP and OPT packages, respectively.  They are only enabled if

src/KOKKOS/Install.sh

+2 −0
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@@ -93,6 +93,8 @@ action domain_kokkos.cpp 
action domain_kokkos.h

action fix_deform_kokkos.cpp

action fix_deform_kokkos.h

action fix_enforce2d_kokkos.cpp

action fix_enforce2d_kokkos.h

action fix_eos_table_rx_kokkos.cpp fix_eos_table_rx.cpp

action fix_eos_table_rx_kokkos.h fix_eos_table_rx.h  

action fix_langevin_kokkos.cpp

src/KOKKOS/fix_enforce2d_kokkos.cpp

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/* -*- 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 & Matthew Peterson (Brandeis University)

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



#include "atom_masks.h"

#include "atom_kokkos.h"

#include "comm.h"

#include "error.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   = V_MASK | F_MASK | OMEGA_MASK | MASK_MASK

	  | TORQUE_MASK | ANGMOM_MASK;



  datamask_modify = V_MASK | F_MASK | OMEGA_MASK

	  | TORQUE_MASK | ANGMOM_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);



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

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



  if( atomKK->omega_flag )

    omega  = atomKK->k_omega.view<DeviceType>();



  if( atomKK->angmom_flag )

    angmom = atomKK->k_angmom.view<DeviceType>();



  if( atomKK->torque_flag )

    torque = atomKK->k_torque.view<DeviceType>();





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



  int nlocal = atomKK->nlocal;

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



  int flag_mask = 0;

  if( atomKK->omega_flag ) flag_mask  |= 1;

  if( atomKK->angmom_flag ) flag_mask |= 2;

  if( atomKK->torque_flag ) flag_mask |= 4;



  copymode = 1;

  switch( flag_mask ){

    case 0:{

      FixEnforce2DKokkosPostForceFunctor<DeviceType,0,0,0> functor(this);

      Kokkos::parallel_for(nlocal,functor);

      break;

    }

    case 1:{

      FixEnforce2DKokkosPostForceFunctor<DeviceType,1,0,0> functor(this);

      Kokkos::parallel_for(nlocal,functor);

      break;

    }

    case 2:{

      FixEnforce2DKokkosPostForceFunctor<DeviceType,0,1,0> functor(this);

      Kokkos::parallel_for(nlocal,functor);

      break;

    }

    case 3:{

      FixEnforce2DKokkosPostForceFunctor<DeviceType,1,1,0> functor(this);

      Kokkos::parallel_for(nlocal,functor);

      break;

    }

    case 4:{

      FixEnforce2DKokkosPostForceFunctor<DeviceType,0,0,1> functor(this);

      Kokkos::parallel_for(nlocal,functor);

      break;

    }

    case 5:{

      FixEnforce2DKokkosPostForceFunctor<DeviceType,1,0,1> functor(this);

      Kokkos::parallel_for(nlocal,functor);

      break;

    }

    case 6:{

      FixEnforce2DKokkosPostForceFunctor<DeviceType,0,1,1> functor(this);

      Kokkos::parallel_for(nlocal,functor);

      break;

    }

    case 7:{

      FixEnforce2DKokkosPostForceFunctor<DeviceType,1,1,1> functor(this);

      Kokkos::parallel_for(nlocal,functor);

      break;

    }

    default:

      error->all(FLERR, "Flag in fix_enforce2d_kokkos outside of what it should be");

  }

  copymode = 0;



  atomKK->modified(execution_space,datamask_modify);



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

    atomKK->sync(flist[m]->execution_space,flist[m]->datamask_read);

    flist[m]->enforce2d();

    atomKK->modified(flist[m]->execution_space,flist[m]->datamask_modify);

  }



}





template <class DeviceType>

template <int omega_flag, int angmom_flag, int torque_flag>

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

{

  if (mask[i] & groupbit){

    v(i,2) = 0.0;

    f(i,2) = 0.0;



    if(omega_flag){

      omega(i,0) = 0.0;

      omega(i,1) = 0.0;

    }



    if(angmom_flag){

      angmom(i,0) = 0.0;

      angmom(i,1) = 0.0;

    }



    if(torque_flag){

      torque(i,0) = 0.0;

      torque(i,1) = 0.0;

    }

  }

}





namespace LAMMPS_NS {

template class FixEnforce2DKokkos<LMPDeviceType>;

#ifdef KOKKOS_HAVE_CUDA

template class FixEnforce2DKokkos<LMPHostType>;

#endif

}

src/KOKKOS/fix_enforce2d_kokkos.h

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/* -*- 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 setup(int);

  void post_force(int);



  template <int omega_flag, int angmom_flag, int torque_flag>

  KOKKOS_INLINE_FUNCTION

  void post_force_item(const int i) 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_v_array v;

  typename ArrayTypes<DeviceType>::t_f_array f;



  typename ArrayTypes<DeviceType>::t_v_array omega;

  typename ArrayTypes<DeviceType>::t_v_array angmom;

  typename ArrayTypes<DeviceType>::t_f_array torque;



  typename ArrayTypes<DeviceType>::t_int_1d mask;

};





template <class DeviceType, int omega_flag, int angmom_flag, int torque_flag>

struct FixEnforce2DKokkosPostForceFunctor {

  typedef DeviceType device_type;

  FixEnforce2DKokkos<DeviceType> c;



  FixEnforce2DKokkosPostForceFunctor(FixEnforce2DKokkos<DeviceType>* c_ptr):

    c(*c_ptr) {};



  KOKKOS_INLINE_FUNCTION

  void operator()(const int i) const {

    c.template post_force_item <omega_flag, angmom_flag, torque_flag>(i);

  }

};





}



#endif

#endif



/* ERROR/WARNING messages:



E: Flag in fix_enforce2d_kokkos outside of what it should be



LAMMPS developer-only error.



*/

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