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Sat, Nov 16, 15:05

lal_sw.h
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/***************************************************************************
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

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