lammps-sys 0.6.0

Generates bindings to LAMMPS' C interface (with optional builds from source)
Documentation 
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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_USE_MKL_RNG
#include "mkl_vsl.h"
#else
#include "random_mars.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_USE_MKL_RNG
  VSLStreamStatePtr *random_thread;
  #else
  RanMars **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.

*/