forked from lijiext/lammps
99 lines
2.9 KiB
C++
99 lines
2.9 KiB
C++
/***************************************************************************
|
|
lal_table.h
|
|
-------------------
|
|
Trung Dac Nguyen (ORNL)
|
|
|
|
Class for acceleration of the table pair style.
|
|
|
|
__________________________________________________________________________
|
|
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
|
__________________________________________________________________________
|
|
|
|
begin :
|
|
email : nguyentd@ornl.gov
|
|
***************************************************************************/
|
|
|
|
#ifndef LAL_LJ_H
|
|
#define LAL_LJ_H
|
|
|
|
#include "lal_base_atomic.h"
|
|
|
|
namespace LAMMPS_AL {
|
|
|
|
template <class numtyp, class acctyp>
|
|
class Table : public BaseAtomic<numtyp, acctyp> {
|
|
public:
|
|
Table();
|
|
~Table();
|
|
|
|
/// 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, double** cutsq, double ***host_table_coeffs,
|
|
double **host_table_data,
|
|
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,
|
|
int tabstyle, int ntables, int tablength);
|
|
|
|
/// 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;
|
|
|
|
// ------------------------- DEVICE KERNELS -------------------------
|
|
UCL_Kernel k_pair_linear, k_pair_linear_fast;
|
|
UCL_Kernel k_pair_spline, k_pair_spline_fast;
|
|
UCL_Kernel k_pair_bitmap, k_pair_bitmap_fast;
|
|
|
|
// --------------------------- TYPE DATA --------------------------
|
|
|
|
UCL_D_Vec<int> tabindex, nshiftbits, nmask;
|
|
|
|
/// coeff2.x = innersq, coeff2.y = invdelta, coeff2.z = deltasq6,
|
|
UCL_D_Vec<numtyp4> coeff2;
|
|
|
|
/// coeff3.x = rsq, coeff3.y = e, coeff3.z = f
|
|
UCL_D_Vec<numtyp4> coeff3;
|
|
|
|
/// coeff4.x = de, coeff4.y = df
|
|
UCL_D_Vec<numtyp4> coeff4;
|
|
|
|
UCL_D_Vec<numtyp> cutsq;
|
|
|
|
/// Special LJ values
|
|
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;
|
|
|
|
/// Table style, length and number of tables
|
|
int _tabstyle,_tablength,_ntables;
|
|
|
|
private:
|
|
bool _allocated, _compiled_styles;
|
|
|
|
void loop(const bool _eflag, const bool _vflag);
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|