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angle_harmonic_kokkos.h
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Wed, Nov 6, 12:18

angle_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 ANGLE_CLASS
AngleStyle(harmonic/kk,AngleHarmonicKokkos<LMPDeviceType>)
AngleStyle(harmonic/kk/device,AngleHarmonicKokkos<LMPDeviceType>)
AngleStyle(harmonic/kk/host,AngleHarmonicKokkos<LMPHostType>)
#else
#ifndef LMP_ANGLE_HARMONIC_KOKKOS_H
#define LMP_ANGLE_HARMONIC_KOKKOS_H
#include "angle_harmonic.h"
#include "kokkos_type.h"
namespace LAMMPS_NS {
template<int NEWTON_BOND, int EVFLAG>
struct TagAngleHarmonicCompute{};
template<class DeviceType>
class AngleHarmonicKokkos : public AngleHarmonic {
public:
typedef DeviceType device_type;
typedef EV_FLOAT value_type;
AngleHarmonicKokkos(class LAMMPS *);
virtual ~AngleHarmonicKokkos();
virtual void compute(int, int);
virtual void coeff(int, char **);
template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagAngleHarmonicCompute<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 int k,
F_FLOAT &eangle, F_FLOAT *f1, F_FLOAT *f3,
const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1,
const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) 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 anglelist;
typename ArrayTypes<DeviceType>::tdual_efloat_1d k_eatom;
typename ArrayTypes<DeviceType>::tdual_virial_array k_vatom;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
int nlocal,newton_bond;
int eflag,vflag;
typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_k;
typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_theta0;
typename ArrayTypes<DeviceType>::t_ffloat_1d d_k;
typename ArrayTypes<DeviceType>::t_ffloat_1d d_theta0;
virtual void allocate();
};
}
#endif
#endif
/* ERROR/WARNING messages:
*/

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