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pair_dpd_intel.h
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Wed, May 22, 02:33

pair_dpd_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)
Shun Xu (Computer Network Information Center, CAS)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(dpd/intel,PairDPDIntel)
#else
#ifndef LMP_PAIR_DPD_INTEL_H
#define LMP_PAIR_DPD_INTEL_H
#include "pair_dpd.h"
#include "fix_intel.h"
#ifdef LMP_NO_MKL_RNG
#include "random_mars.h"
#else
#include "mkl_vsl.h"
#endif
namespace LAMMPS_NS {
class PairDPDIntel : public PairDPD {
public:
PairDPDIntel(class LAMMPS *);
~PairDPDIntel();
virtual void compute(int, int);
void settings(int, char **);
void init_style();
void read_restart_settings(FILE *);
private:
FixIntel *fix;
int _cop, _onetype, _nrandom_thread;
#ifdef LMP_NO_MKL_RNG
RanMars **random_thread;
#else
VSLStreamStatePtr *random_thread;
#endif
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 ONETYPE, 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 icut, a0, gamma, sigma; } fc_packed1;
_alignvar(flt_t special_lj[4],64);
fc_packed1 **param;
flt_t **rand_buffer_thread;
int *rngi;
ForceConst() : _ntypes(0) {}
~ForceConst() { set_ntypes(0, 0, 0, NULL, _cop); }
void set_ntypes(const int ntypes, const int nthreads, const int max_nbors,
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.
*/

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