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lammps/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h
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pair_lj_charmm_coul_long_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(lj/charmm/coul/long/intel,PairLJCharmmCoulLongIntel)
#else
#ifndef LMP_PAIR_LJ_CHARMM_COUL_LONG_INTEL_H
#define LMP_PAIR_LJ_CHARMM_COUL_LONG_INTEL_H
#include "pair_lj_charmm_coul_long.h"
#include "fix_intel.h"
namespace LAMMPS_NS {
class PairLJCharmmCoulLongIntel : public PairLJCharmmCoulLong {
public:
PairLJCharmmCoulLongIntel(class LAMMPS *);
virtual ~PairLJCharmmCoulLongIntel();
virtual void compute(int, int);
void init_style();
typedef struct { float x,y,z; int w; } sng4_t;
private:
FixIntel *fix;
int _cop, _lrt;
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 r, dr, f, df; } table_t;
_alignvar(flt_t special_coul[4],64);
_alignvar(flt_t special_lj[4],64);
flt_t **cutsq, g_ewald, tabinnersq;
flt_t cut_coulsq, cut_ljsq;
flt_t cut_lj_innersq;
table_t *table;
flt_t *etable, *detable, *ctable, *dctable;
typename IntelBuffers<flt_t,flt_t>::vec4_t **lj;
ForceConst() : _ntypes(0), _ntable(0) {}
~ForceConst() { set_ntypes(0,0,NULL,_cop); }
void set_ntypes(const int ntypes, const int ntable, Memory *memory,
const int cop);
private:
int _ntypes, _ntable, _cop;
Memory *_memory;
};
ForceConst<float> force_const_single;
ForceConst<double> force_const_double;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: The 'package intel' command is required for /intel styles
Self-explanatory.
E: Intel varient of lj/charmm/coul/long expects lj cutoff<=coulombic
The intel accelerated version of the CHARMM style requires that the
Lennard-Jones cutoff is not greater than the coulombic cutoff.
*/
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