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bond_fene_kokkos.h
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Sun, Nov 10, 07:13

bond_fene_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(fene/kk,BondFENEKokkos<LMPDeviceType>)
BondStyle(fene/kk/device,BondFENEKokkos<LMPDeviceType>)
BondStyle(fene/kk/host,BondFENEKokkos<LMPHostType>)
#else
#ifndef LMP_BOND_FENE_KOKKOS_H
#define LMP_BOND_FENE_KOKKOS_H
#include "bond_fene.h"
#include "kokkos_type.h"
namespace LAMMPS_NS {
template<int NEWTON_BOND, int EVFLAG>
struct TagBondFENECompute{};
template<class DeviceType>
class BondFENEKokkos : public BondFENE {
public:
typedef DeviceType device_type;
typedef EV_FLOAT value_type;
typedef ArrayTypes<DeviceType> AT;
BondFENEKokkos(class LAMMPS *);
virtual ~BondFENEKokkos();
virtual void compute(int, int);
virtual void coeff(int, char **);
template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagBondFENECompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagBondFENECompute<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;
DAT::tdual_int_scalar k_warning_flag;
typename AT::t_int_scalar d_warning_flag;
HAT::t_int_scalar h_warning_flag;
DAT::tdual_int_scalar k_error_flag;
typename AT::t_int_scalar d_error_flag;
HAT::t_int_scalar h_error_flag;
int nlocal,newton_bond;
int eflag,vflag;
DAT::tdual_ffloat_1d k_k;
DAT::tdual_ffloat_1d k_r0;
DAT::tdual_ffloat_1d k_epsilon;
DAT::tdual_ffloat_1d k_sigma;
DAT::t_ffloat_1d d_k;
DAT::t_ffloat_1d d_r0;
DAT::t_ffloat_1d d_epsilon;
DAT::t_ffloat_1d d_sigma;
virtual void allocate();
};
}
#endif
#endif
/* ERROR/WARNING messages:
W: FENE bond too long
A FENE bond has stretched dangerously far. It's interaction strength
will be truncated to attempt to prevent the bond from blowing up.
E: Bad FENE bond
Two atoms in a FENE bond have become so far apart that the bond cannot
be computed.
*/

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