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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 successful
* - -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, double **ncutsq,
double **ncut, double **sigma, double **powerp, double **powerq,
double **sigma_gamma, double **c1, double **c2, double **c3,
double **c4, double **c5, double **c6, double ***lambda_epsilon,
double ***costheta, const int *map, int ***e2param);
/// 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;
UCL_D_Vec<numtyp> cutsq;
/// sw_pre.x = cut, sw_pre.y = sigma, sw_pre.z = powerp, sw_pre.w = powerq
UCL_D_Vec<numtyp4> sw_pre;
/// c_14.x = c1, c_14.y = c2, c_14.z = c3, c_14.w = c4
UCL_D_Vec<numtyp4> c_14;
/// c_56.x = c5, c_56.y = c6
UCL_D_Vec<numtyp2> c_56;
/// cut_sigma_gamma.x = cut, cut_sigma_gamma.y = sigma_gamma
UCL_D_Vec<numtyp2> cut_sigma_gamma;
/// sw_pre3.x = lambda_epsilon, sw_pre3.y = costheta
UCL_D_Vec<numtyp2> sw_pre3;
private:
bool _allocated;
int loop(const int eflag, const int vflag, const int evatom, bool &success);
};
}
#endif
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