Commit 8ebe3847 authored by Denis Taniguchi's avatar Denis Taniguchi
Browse files

Porting fix nve/sphere to Kokkos.

parent 0a5b027b

src/KOKKOS/Install.sh

+2 −0
Original line number Diff line number Diff line
@@ -109,6 +109,8 @@ action fix_npt_kokkos.cpp 
action fix_npt_kokkos.h

action fix_nve_kokkos.cpp

action fix_nve_kokkos.h

action fix_nve_sphere_kokkos.cpp

action fix_nve_sphere_kokkos.h

action fix_nvt_kokkos.cpp

action fix_nvt_kokkos.h

action fix_property_atom_kokkos.cpp

src/KOKKOS/fix_nve_sphere_kokkos.cpp

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

   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 "fix_nve_sphere_kokkos.h"

#include "atom_masks.h"

#include "atom_kokkos.h"

#include "error.h"



using namespace LAMMPS_NS;



enum{NONE,DIPOLE};



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



template<class DeviceType>

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

  FixNVESphere(lmp, narg, arg)

{

  kokkosable = 1;

  atomKK = (AtomKokkos *)atom;

  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;



  datamask_read = F_MASK | TORQUE_MASK | RMASS_MASK | RADIUS_MASK | MASK_MASK;

  datamask_modify = X_MASK | V_MASK | OMEGA_MASK;

}



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



template<class DeviceType>

void FixNVESphereKokkos<DeviceType>::cleanup_copy()

{

  id = style = NULL;

  vatom = NULL;

}



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



template<class DeviceType>

void FixNVESphereKokkos<DeviceType>::init()

{

  FixNVESphere::init();



  if (extra == DIPOLE) {

    error->all(FLERR,"Fix nve/sphere/kk doesn't yet support dipole");

  }

}



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



template<class DeviceType>

void FixNVESphereKokkos<DeviceType>::initial_integrate(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>();

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

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

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

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

  rmass = atomKK->k_rmass.view<DeviceType>();

  radius = atomKK->k_radius.view<DeviceType>();



  int nlocal = atom->nlocal;

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



  FixNVESphereKokkosInitialIntegrateFunctor<DeviceType> f(this); 

  Kokkos::parallel_for(nlocal,f);

}



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



template <class DeviceType>

KOKKOS_INLINE_FUNCTION

void FixNVESphereKokkos<DeviceType>::initial_integrate_item(const int i) const

{

  const double dtfrotate = dtf / inertia;



  if (mask(i) & groupbit) {

    const double dtfm = dtf / rmass(i);

    v(i,0) += dtfm * f(i,0);

    v(i,1) += dtfm * f(i,1);

    v(i,2) += dtfm * f(i,2);

    x(i,0) += dtv * v(i,0);

    x(i,1) += dtv * v(i,1);

    x(i,2) += dtv * v(i,2);

      

    const double dtirotate = dtfrotate / (radius(i)*radius(i)*rmass(i));

    omega(i,0) += dtirotate * torque(i,0);

    omega(i,1) += dtirotate * torque(i,1);

    omega(i,2) += dtirotate * torque(i,2);

  }

}



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



template<class DeviceType>

void FixNVESphereKokkos<DeviceType>::final_integrate()

{

  atomKK->sync(execution_space,datamask_read);

  atomKK->modified(execution_space,datamask_modify);



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

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

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

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

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

  rmass = atomKK->k_rmass.view<DeviceType>();

  radius = atomKK->k_radius.view<DeviceType>();



  int nlocal = atom->nlocal;

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



  FixNVESphereKokkosFinalIntegrateFunctor<DeviceType> f(this);

  Kokkos::parallel_for(nlocal,f);

}



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



template <class DeviceType>

KOKKOS_INLINE_FUNCTION

void FixNVESphereKokkos<DeviceType>::final_integrate_item(const int i) const

{

  const double dtfrotate = dtf / inertia;



  if (mask(i) & groupbit) {

    const double dtfm = dtf / rmass(i);

    v(i,0) += dtfm * f(i,0);

    v(i,1) += dtfm * f(i,1);

    v(i,2) += dtfm * f(i,2);

      

    const double dtirotate = dtfrotate / (radius(i)*radius(i)*rmass(i));

    omega(i,0) += dtirotate * torque(i,0);

    omega(i,1) += dtirotate * torque(i,1);

    omega(i,2) += dtirotate * torque(i,2);

  }

}



namespace LAMMPS_NS {

template class FixNVESphereKokkos<LMPDeviceType>;

#ifdef KOKKOS_HAVE_CUDA

template class FixNVESphereKokkos<LMPHostType>;

#endif

}

src/KOKKOS/fix_nve_sphere_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(nve/sphere/kk,FixNVESphereKokkos<LMPDeviceType>)

FixStyle(nve/sphere/kk/device,FixNVESphereKokkos<LMPDeviceType>)

FixStyle(nve/sphere/kk/host,FixNVESphereKokkos<LMPHostType>)



#else



#ifndef LMP_FIX_NVE_SPHERE_KOKKOS_H

#define LMP_FIX_NVE_SPHERE_KOKKOS_H



#include "fix_nve_sphere.h"

#include "kokkos_type.h"



namespace LAMMPS_NS {

  

template<class DeviceType>

class FixNVESphereKokkos : public FixNVESphere {

  public:

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

    virtual ~FixNVESphereKokkos() {}

    void cleanup_copy();

    void init();

    void initial_integrate(int);

    void final_integrate();

  

    KOKKOS_INLINE_FUNCTION

    void initial_integrate_item(const int i) const;

    KOKKOS_INLINE_FUNCTION

    void final_integrate_item(const int i) const;



  private:

    typename ArrayTypes<DeviceType>::t_x_array x;

    typename ArrayTypes<DeviceType>::t_v_array v;

    typename ArrayTypes<DeviceType>::t_v_array omega;

    typename ArrayTypes<DeviceType>::t_f_array f;

    typename ArrayTypes<DeviceType>::t_f_array torque;

    typename ArrayTypes<DeviceType>::t_float_1d rmass;

    typename ArrayTypes<DeviceType>::t_float_1d radius;

    typename ArrayTypes<DeviceType>::t_int_1d mask;

};



template <class DeviceType>

struct FixNVESphereKokkosInitialIntegrateFunctor {

  FixNVESphereKokkos<DeviceType> c;

  FixNVESphereKokkosInitialIntegrateFunctor(FixNVESphereKokkos<DeviceType> *c_ptr): c(*c_ptr) { c.cleanup_copy(); }

  KOKKOS_INLINE_FUNCTION

  void operator()(const int i) const {

    c.initial_integrate_item(i);

  }

};



template <class DeviceType>

struct FixNVESphereKokkosFinalIntegrateFunctor {

  FixNVESphereKokkos<DeviceType> c;

  FixNVESphereKokkosFinalIntegrateFunctor(FixNVESphereKokkos<DeviceType> *c_ptr): c(*c_ptr) { c.cleanup_copy(); }

  KOKKOS_INLINE_FUNCTION

  void operator()(const int i) const {

    c.final_integrate_item(i);

  }

};



} // namespace LAMMPS_NS



#endif // LMP_FIX_NVE_SPHERE_KOKKOS_H

#endif // FIX_CLASS

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