lammps/lib/gpu/lal_sw.h

/***************************************************************************
                                    sw.h
                             -------------------
                            W. Michael Brown (ORNL)

  Class for acceleration of the sw pair style.

 __________________________________________________________________________
    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
 __________________________________________________________________________

    begin                : Tue March 26, 2013
    email                : brownw@ornl.gov
 ***************************************************************************/

#ifndef LAL_SW_H
#define LAL_SW_H

#include "lal_base_three.h"

namespace LAMMPS_AL {

template <class numtyp, class acctyp>
class SW : public BaseThree<numtyp, acctyp> {
 public:
  SW();
  ~SW();

  /// Clear any previous data and set up for a new LAMMPS run
  /** \param max_nbors initial number of rows in the neighbor matrix
    * \param cell_size cutoff + skin
    * \param gpu_split fraction of particles handled by device
    *
    * Returns:
    * -  0 if successfull
    * - -1 if fix gpu not found
    * - -3 if there is an out of memory error
    * - -4 if the GPU library was not compiled for GPU
    * - -5 Double precision is not supported on card **/
  int init(const int ntypes, const int nlocal, const int nall, const int max_nbors,
           const double cell_size, const double gpu_split, FILE *screen,
           int* host_map, const int nelements, int*** host_elem2param, const int nparams,
           const double* epsilon, const double* sigma,
           const double* lambda, const double* gamma,
           const double* costheta, const double* biga,
           const double* bigb, const double* powerp,
           const double* powerq, const double* cut, const double* cutsq);

  /// Clear all host and device data
  /** \note This is called at the beginning of the init() routine **/
  void clear();

  /// Returns memory usage on device per atom
  int bytes_per_atom(const int max_nbors) const;

  /// Total host memory used by library for pair style
  double host_memory_usage() const;

  // --------------------------- TYPE DATA --------------------------

  /// If atom type constants fit in shared memory, use fast kernels
  bool shared_types;

  /// Number of atom types
  int _lj_types;

  /// sw1.x = epsilon, sw1.y = sigma, sw1.z = lambda, sw1.w = gamma
  UCL_D_Vec<numtyp4> sw1;
  /// sw2.x = biga, sw2.y = bigb, sw2.z = powerp, sw2.w = powerq
  UCL_D_Vec<numtyp4> sw2;
  /// sw3.x = cut, sw3.y = cutsq, sw3.z = costheta
  UCL_D_Vec<numtyp4> sw3;

  UCL_D_Vec<int> elem2param;
  UCL_D_Vec<int> map;
  int _nparams,_nelements;

  UCL_Texture sw1_tex, sw2_tex, sw3_tex;

 private:
  bool _allocated;
  void loop(const bool _eflag, const bool _vflag, const int evatom);

};

}

#endif