123 lines
3.2 KiB
C++
123 lines
3.2 KiB
C++
/* -*- 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(sw/intel,PairSWIntel)
|
|
|
|
#else
|
|
|
|
#ifndef LMP_PAIR_SW_INTEL_H
|
|
#define LMP_PAIR_SW_INTEL_H
|
|
|
|
#include "pair_sw.h"
|
|
#include "fix_intel.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class PairSWIntel : public PairSW {
|
|
public:
|
|
PairSWIntel(class LAMMPS *);
|
|
virtual ~PairSWIntel();
|
|
virtual void compute(int, int);
|
|
virtual void init_style();
|
|
|
|
protected:
|
|
FixIntel *fix;
|
|
int _cop;
|
|
template <class flt_t> class ForceConst;
|
|
|
|
virtual void allocate();
|
|
|
|
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 SPQ, int ONETYPE, int EFLAG, 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);
|
|
|
|
int _ccache_stride, _spq, _onetype, _onetype3;
|
|
#ifdef LMP_USE_AVXCD
|
|
int _ccache_stride3;
|
|
#endif
|
|
|
|
// ----------------------------------------------------------------------
|
|
|
|
template <class flt_t>
|
|
class ForceConst {
|
|
public:
|
|
typedef struct {
|
|
flt_t cutsq, cut, sigma_gamma, pad;
|
|
} fc_packed0;
|
|
typedef struct {
|
|
flt_t powerp, powerq, cut, sigma;
|
|
} fc_packed1;
|
|
typedef struct {
|
|
flt_t c1, c2, c3, c4;
|
|
} fc_packed1p2;
|
|
typedef struct {
|
|
flt_t c5, c6, d1, d2;
|
|
} fc_packed2;
|
|
typedef struct {
|
|
flt_t costheta, lambda_epsilon, lambda_epsilon2, pad;
|
|
} fc_packed3;
|
|
|
|
fc_packed0 **p2;
|
|
fc_packed1 **p2f;
|
|
fc_packed1p2 **p2f2;
|
|
fc_packed2 **p2e;
|
|
fc_packed3 ***p3;
|
|
|
|
ForceConst() : p2(0), p2f(0), p2f2(0), p2e(0), p3(0), _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
|
|
#endif
|
|
|
|
/* ERROR/WARNING messages:
|
|
|
|
E: The 'package intel' command is required for /intel styles
|
|
|
|
Self-explanatory.
|
|
|
|
E: The 'ghost no' option cannot be used with sw/intel.
|
|
|
|
Self-explanatory.
|
|
|
|
E: Intel compiler versions before 15 Update 1 not supported for sw/intel.
|
|
|
|
Self-explanatory.
|
|
|
|
*/
|