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lammps/lib/gpu/lal_tersoff_zbl.h
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lal_tersoff_zbl.h
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/***************************************************************************
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
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