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angle_charmm_kokkos.h
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Wed, Nov 6, 11:29

angle_charmm_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(charmm/kk,AngleCharmmKokkos<LMPDeviceType>)
AngleStyle(charmm/kk/device,AngleCharmmKokkos<LMPDeviceType>)
AngleStyle(charmm/kk/host,AngleCharmmKokkos<LMPHostType>)
#else
#ifndef LMP_ANGLE_CHARMM_KOKKOS_H
#define LMP_ANGLE_CHARMM_KOKKOS_H
#include "angle_charmm.h"
#include "kokkos_type.h"
namespace LAMMPS_NS {
template<int NEWTON_BOND, int EVFLAG>
struct TagAngleCharmmCompute{};
template<class DeviceType>
class AngleCharmmKokkos : public AngleCharmm {
public:
typedef DeviceType device_type;
typedef EV_FLOAT value_type;
AngleCharmmKokkos(class LAMMPS *);
virtual ~AngleCharmmKokkos();
virtual void compute(int, int);
virtual void coeff(int, char **);
template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagAngleCharmmCompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagAngleCharmmCompute<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;
typedef ArrayTypes<DeviceType> AT;
typename AT::t_x_array_randomread x;
typename Kokkos::View<double*[3],typename AT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > f;
typename AT::t_int_2d anglelist;
Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,DeviceType> k_eatom;
Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType> k_vatom;
Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom;
Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom;
int nlocal,newton_bond;
int eflag,vflag;
typename AT::t_ffloat_1d d_k;
typename AT::t_ffloat_1d d_theta0;
typename AT::t_ffloat_1d d_k_ub;
typename AT::t_ffloat_1d d_r_ub;
virtual void allocate();
};
}
#endif
#endif
/* ERROR/WARNING messages:
*/

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