forked from lijiext/lammps
81 lines
2.5 KiB
C++
81 lines
2.5 KiB
C++
/***************************************************************************
|
|
beck.h
|
|
-------------------
|
|
Trung Dac Nguyen (ORNL)
|
|
|
|
Class for acceleration of the beck pair style.
|
|
|
|
__________________________________________________________________________
|
|
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
|
__________________________________________________________________________
|
|
|
|
begin :
|
|
email : nguyentd@ornl.gov
|
|
***************************************************************************/
|
|
|
|
#ifndef LAL_BECK_H
|
|
#define LAL_BECK_H
|
|
|
|
#include "lal_base_atomic.h"
|
|
|
|
namespace LAMMPS_AL {
|
|
|
|
template <class numtyp, class acctyp>
|
|
class Beck : public BaseAtomic<numtyp, acctyp> {
|
|
public:
|
|
Beck();
|
|
~Beck();
|
|
|
|
/// 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_aa, double **host_alpha,
|
|
double **host_beta, double **host_AA,
|
|
double **host_BB, 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);
|
|
|
|
/// 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 --------------------------
|
|
|
|
/// beck1.x = aa, beck1.y = alpha, beck1.z = beta
|
|
UCL_D_Vec<numtyp4> beck1;
|
|
/// beck2.x = AA, beck2.y = BB, beck2.z = cutsq
|
|
UCL_D_Vec<numtyp4> beck2;
|
|
/// 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;
|
|
|
|
private:
|
|
bool _allocated;
|
|
void loop(const bool _eflag, const bool _vflag);
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|