forked from lijiext/lammps
124 lines
4.5 KiB
C++
124 lines
4.5 KiB
C++
/***************************************************************************
|
|
tersoff_zbl.h
|
|
-------------------
|
|
Trung Dac Nguyen
|
|
|
|
Class for acceleration of the tersoff pair style.
|
|
|
|
__________________________________________________________________________
|
|
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
|
__________________________________________________________________________
|
|
|
|
begin :
|
|
email : ndactrung@gmail.com
|
|
***************************************************************************/
|
|
|
|
#ifndef LAL_TERSOFF_ZBL_H
|
|
#define LAL_TERSOFF_ZBL_H
|
|
|
|
#include "lal_base_three.h"
|
|
|
|
namespace LAMMPS_AL {
|
|
|
|
template <class numtyp, class acctyp>
|
|
class TersoffZBL : public BaseThree<numtyp, acctyp> {
|
|
public:
|
|
TersoffZBL();
|
|
~TersoffZBL();
|
|
|
|
/// Clear any previous data and set up for a new LAMMPS run for generic systems
|
|
/** \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* lam1, const double* lam2, const double* lam3,
|
|
const double* powermint, const double* biga, const double* bigb,
|
|
const double* bigr, const double* bigd, const double* c1, const double* c2,
|
|
const double* c3, const double* c4, const double* c, const double* d,
|
|
const double* h, const double* gamma, const double* beta,
|
|
const double* powern, const double* Z_i, const double* Z_j,
|
|
const double* ZBLcut, const double* ZBLexpscale, const double global_e,
|
|
const double global_a_0, const double global_epsilon_0, const double* cutsq);
|
|
|
|
/// Pair loop with host neighboring
|
|
void compute(const int f_ago, const int inum_full, const int nall,
|
|
const int nlist, double **host_x, int *host_type,
|
|
int *ilist, int *numj, int **firstneigh, const bool eflag,
|
|
const bool vflag, const bool eatom, const bool vatom,
|
|
int &host_start, const double cpu_time, bool &success);
|
|
|
|
/// Pair loop with device neighboring
|
|
int ** compute(const int ago, const int inum_full,
|
|
const int nall, double **host_x, int *host_type, double *sublo,
|
|
double *subhi, tagint *tag, int **nspecial,
|
|
tagint **special, const bool eflag, const bool vflag,
|
|
const bool eatom, const bool vatom, int &host_start,
|
|
int **ilist, int **numj, const double cpu_time, bool &success);
|
|
|
|
/// 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;
|
|
|
|
/// ts1.x = lam1, ts1.y = lam2, ts1.z = lam3, ts1.w = powermint
|
|
UCL_D_Vec<numtyp4> ts1;
|
|
/// ts2.x = biga, ts2.y = bigb, ts2.z = bigr, ts2.w = bigd
|
|
UCL_D_Vec<numtyp4> ts2;
|
|
/// ts3.x = c1, ts3.y = c2, ts3.z = c3, ts3.w = c4
|
|
UCL_D_Vec<numtyp4> ts3;
|
|
/// ts4.x = c, ts4.y = d, ts4.z = h, ts4.w = gamma
|
|
UCL_D_Vec<numtyp4> ts4;
|
|
/// ts5.x = beta, ts5.y = powern
|
|
UCL_D_Vec<numtyp4> ts5;
|
|
/// ts6.x = Z_i, ts6.y = Z_j, ts6.z = ZBLcut, ts6.w = ZBLexpscale
|
|
UCL_D_Vec<numtyp4> ts6;
|
|
|
|
UCL_D_Vec<numtyp> cutsq;
|
|
|
|
UCL_D_Vec<int> elem2param;
|
|
UCL_D_Vec<int> map;
|
|
int _nparams,_nelements;
|
|
|
|
/// Per-atom arrays:
|
|
/// zetaij.x = force, zetaij.y = prefactor, zetaij.z = evdwl,
|
|
/// zetaij.w = zetaij
|
|
UCL_D_Vec<acctyp4> _zetaij;
|
|
|
|
UCL_Kernel k_zeta;
|
|
UCL_Texture ts1_tex, ts2_tex, ts3_tex, ts4_tex, ts5_tex, ts6_tex;
|
|
|
|
int _max_nbors;
|
|
numtyp _global_e,_global_a_0,_global_epsilon_0;
|
|
|
|
private:
|
|
bool _allocated;
|
|
void loop(const bool _eflag, const bool _vflag, const int evatom);
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|
|
|