forked from lijiext/lammps
90 lines
3.0 KiB
C++
90 lines
3.0 KiB
C++
/***************************************************************************
|
|
born_coul_wolf.h
|
|
-------------------
|
|
Trung Dac Nguyen (ORNL)
|
|
|
|
Class for acceleration of the born/coul/wolf pair style.
|
|
|
|
__________________________________________________________________________
|
|
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
|
__________________________________________________________________________
|
|
|
|
begin :
|
|
email : nguyentd@ornl.gov
|
|
***************************************************************************/
|
|
|
|
#ifndef LAL_BORN_COUL_WOLF_H
|
|
#define LAL_BORN_COUL_WOLF_H
|
|
|
|
#include "lal_base_charge.h"
|
|
|
|
namespace LAMMPS_AL {
|
|
|
|
template <class numtyp, class acctyp>
|
|
class BornCoulWolf : public BaseCharge<numtyp, acctyp> {
|
|
public:
|
|
BornCoulWolf();
|
|
~BornCoulWolf();
|
|
|
|
/// 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, double **host_cutsq, double **host_rhoinv,
|
|
double **host_born1, double **host_born2, double **host_born3,
|
|
double **host_a, double **host_c, double **host_d,
|
|
double **host_sigma, double **host_offset, double *host_special_lj,
|
|
const int nlocal, const int nall, const int max_nbors,
|
|
const int maxspecial, const double cell_size,
|
|
const double gpu_split, FILE *screen, double **host_cut_ljsq,
|
|
const double host_cut_coulsq, double *host_special_coul,
|
|
const double qqrd2e, const double alf, const double e_shift,
|
|
const double f_shift);
|
|
|
|
/// 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 --------------------------
|
|
|
|
/// coeff1.x = rhoinv, coeff1.y = born1, coeff1.z = born2,
|
|
/// coeff1.w = born3
|
|
UCL_D_Vec<numtyp4> coeff1;
|
|
/// coeff2.x = a, coeff2.y = c, coeff2.z = d, coeff2.w = offset
|
|
UCL_D_Vec<numtyp4> coeff2;
|
|
/// cutsq_sigma.x = cutsq, cutsq_sigma.y = cutsq_lj,
|
|
/// cutsq_sigma.z = sigma
|
|
UCL_D_Vec<numtyp4> cutsq_sigma;
|
|
/// Special LJ values [0-3] and Special Coul values [4-7]
|
|
UCL_D_Vec<numtyp> sp_lj;
|
|
|
|
/// If atom type constants fit in shared memory, use fast kernels
|
|
bool shared_types;
|
|
|
|
/// Number of atom types
|
|
int _lj_types;
|
|
|
|
numtyp _cut_coulsq,_qqrd2e,_alf,_e_shift,_f_shift;
|
|
|
|
protected:
|
|
bool _allocated;
|
|
void loop(const bool _eflag, const bool _vflag);
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|