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lammps/src/USER-INTEL/pair_gayberne_intel.h
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pair_gayberne_intel.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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(gayberne/intel,PairGayBerneIntel)
#else
#ifndef LMP_PAIR_GAYBERNE_INTEL_H
#define LMP_PAIR_GAYBERNE_INTEL_H
#include "pair_gayberne.h"
#include "fix_intel.h"
namespace LAMMPS_NS {
class PairGayBerneIntel : public PairGayBerne {
public:
PairGayBerneIntel(class LAMMPS *);
virtual void compute(int, int);
void init_style();
private:
template <class flt_t> class ForceConst;
template <class flt_t, class acc_t>
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc);
template <int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
void eval(const int offload, const int vflag,
IntelBuffers<flt_t,acc_t> * buffers,
const ForceConst<flt_t> &fc, const int astart, const int aend);
template <class flt_t, class acc_t>
void pack_force_const(ForceConst<flt_t> &fc,
IntelBuffers<flt_t, acc_t> *buffers);
template <class flt_t>
class ForceConst {
public:
typedef struct {
flt_t cutsq, lj1, lj2, offset, sigma, epsilon, lshape;
int form;
} fc_packed1;
typedef struct { flt_t lj3, lj4; } fc_packed2;
typedef struct { flt_t shape2[4], well[4]; } fc_packed3;
_alignvar(flt_t special_lj[4],64);
_alignvar(flt_t gamma,64);
_alignvar(flt_t upsilon,64);
_alignvar(flt_t mu,64);
fc_packed1 **ijc;
fc_packed2 **lj34;
fc_packed3 *ic;
flt_t **rsq_form, **delx_form, **dely_form, **delz_form;
int **jtype_form, **jlist_form;
ForceConst() : _ntypes(0) {}
~ForceConst() { set_ntypes(0, 0, 0, NULL, _cop); }
void set_ntypes(const int ntypes, const int one_length,
const int nthreads, Memory *memory, const int cop);
private:
int _ntypes, _cop;
Memory *_memory;
};
ForceConst<float> force_const_single;
ForceConst<double> force_const_double;
int _max_nbors;
double gayberne_lj(const int i, const int j, double a1[3][3],
double b1[3][3], double g1[3][3], double *r12,
const double rsq, double *fforce, double *ttor);
FixIntel *fix;
int _cop;
};
}
#endif
#endif
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