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lammps/src/USER-INTEL/pair_buck_intel.h
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pair_buck_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: Rodrigo Canales (RWTH Aachen University)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(buck/intel,PairBuckIntel)
#else
#ifndef LMP_PAIR_BUCK_INTEL_H
#define LMP_PAIR_BUCK_INTEL_H
#include "pair_buck.h"
#include "fix_intel.h"
namespace LAMMPS_NS {
class PairBuckIntel : public PairBuck {
public:
PairBuckIntel(class LAMMPS *);
virtual ~PairBuckIntel();
virtual void compute(int, int);
void init_style();
typedef struct { float x, y, z; int w; } sng4_t;
private:
FixIntel *fix;
int _cop;
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 buck1, buck2, rhoinv, cutsq; } c_force_t;
typedef struct { flt_t a, c, offset, pad; } c_energy_t;
_alignvar(flt_t special_lj[4],64);
c_force_t **c_force;
c_energy_t **c_energy;
ForceConst() : _ntypes(0) {}
~ForceConst() { set_ntypes(0,NULL,_cop); }
void set_ntypes(const int ntypes, Memory *memory,
const int cop);
private:
int _ntypes, _cop;
Memory *_memory;
};
ForceConst<float> force_const_single;
ForceConst<double> force_const_double;
};
}
#endif // LMP_PAIR_BUCK_INTEL_H
#endif
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