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bond_harmonic_kokkos.h
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Wed, Jul 24, 19:25

bond_harmonic_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 BOND_CLASS
BondStyle(harmonic/kk,BondHarmonicKokkos<LMPDeviceType>)
BondStyle(harmonic/kk/device,BondHarmonicKokkos<LMPDeviceType>)
BondStyle(harmonic/kk/host,BondHarmonicKokkos<LMPHostType>)
#else
#ifndef LMP_BOND_HARMONIC_KOKKOS_H
#define LMP_BOND_HARMONIC_KOKKOS_H
#include "bond_harmonic.h"
#include "kokkos_type.h"
namespace LAMMPS_NS {
template<int NEWTON_BOND, int EVFLAG>
struct TagBondHarmonicCompute{};
template<class DeviceType>
class BondHarmonicKokkos : public BondHarmonic {
public:
typedef DeviceType device_type;
typedef EV_FLOAT value_type;
BondHarmonicKokkos(class LAMMPS *);
virtual ~BondHarmonicKokkos();
virtual void compute(int, int);
virtual void coeff(int, char **);
template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagBondHarmonicCompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagBondHarmonicCompute<NEWTON_BOND,EVFLAG>, const int&) const;
//template<int NEWTON_BOND>
KOKKOS_INLINE_FUNCTION
void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
const F_FLOAT &ebond, const F_FLOAT &fbond, const F_FLOAT &delx,
const F_FLOAT &dely, const F_FLOAT &delz) const;
protected:
class NeighborKokkos *neighborKK;
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_2d bondlist;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
DAT::t_efloat_1d d_eatom;
DAT::t_virial_array d_vatom;
int nlocal,newton_bond;
int eflag,vflag;
DAT::tdual_ffloat_1d k_k;
DAT::tdual_ffloat_1d k_r0;
DAT::t_ffloat_1d d_k;
DAT::t_ffloat_1d d_r0;
virtual void allocate();
};
}
#endif
#endif
/* ERROR/WARNING messages:
*/

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