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lammps/src/KOKKOS/dihedral_opls_kokkos.h
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dihedral_opls_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 DIHEDRAL_CLASS
DihedralStyle(charmm/kk,DihedralOPLSKokkos<LMPDeviceType>)
DihedralStyle(charmm/kk/device,DihedralOPLSKokkos<LMPDeviceType>)
DihedralStyle(charmm/kk/host,DihedralOPLSKokkos<LMPHostType>)
#else
#ifndef LMP_DIHEDRAL_OPLS_KOKKOS_H
#define LMP_DIHEDRAL_OPLS_KOKKOS_H
#include "dihedral_opls.h"
#include "kokkos_type.h"
namespace LAMMPS_NS {
template<int NEWTON_BOND, int EVFLAG>
struct TagDihedralOPLSCompute{};
template<class DeviceType>
class DihedralOPLSKokkos : public DihedralOPLS {
public:
typedef DeviceType device_type;
typedef EV_FLOAT value_type;
typedef ArrayTypes<DeviceType> AT;
DihedralOPLSKokkos(class LAMMPS *);
virtual ~DihedralOPLSKokkos();
virtual void compute(int, int);
virtual void coeff(int, char **);
template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagDihedralOPLSCompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagDihedralOPLSCompute<NEWTON_BOND,EVFLAG>, const int&) const;
//template<int NEWTON_BOND>
KOKKOS_INLINE_FUNCTION
void ev_tally(EV_FLOAT &ev, const int i1, const int i2, const int i3, const int i4,
F_FLOAT &edihedral, F_FLOAT *f1, F_FLOAT *f3, F_FLOAT *f4,
const F_FLOAT &vb1x, const F_FLOAT &vb1y, const F_FLOAT &vb1z,
const F_FLOAT &vb2x, const F_FLOAT &vb2y, const F_FLOAT &vb2z,
const F_FLOAT &vb3x, const F_FLOAT &vb3y, const F_FLOAT &vb3z) const;
protected:
class NeighborKokkos *neighborKK;
typename AT::t_x_array_randomread x;
typename AT::t_f_array f;
typename AT::t_int_2d dihedrallist;
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_int_scalar k_warning_flag;
typename AT::t_int_scalar d_warning_flag;
HAT::t_int_scalar h_warning_flag;
DAT::tdual_ffloat_1d k_k1;
DAT::tdual_ffloat_1d k_k2;
DAT::tdual_ffloat_1d k_k3;
DAT::tdual_ffloat_1d k_k4;
DAT::t_ffloat_1d d_k1;
DAT::t_ffloat_1d d_k2;
DAT::t_ffloat_1d d_k3;
DAT::t_ffloat_1d d_k4;
virtual void allocate();
};
}
#endif
#endif
/* ERROR/WARNING messages:
W: Dihedral problem
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.
*/
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