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lal_eam_lj.h
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Tue, Jul 9, 13:24

lal_eam_lj.h
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/***************************************************************************
lal_eam_lj.h
-------------------
W. Michael Brown, Trung Dac Nguyen (ORNL)
Class for acceleration of the eam pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : brownw@ornl.gov nguyentd@ornl.gov
***************************************************************************/
#ifndef LAL_EAM_H
#define LAL_EAM_H
#include "lal_precision.h"
#include "lal_base_atomic.h"
namespace LAMMPS_AL {
template <class numtyp, class acctyp>
class EAMLJ : public BaseAtomic<numtyp, acctyp> {
public:
EAMLJ();
~EAMLJ();
/// 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_cutforcesq,
int **host_type2rhor, int **host_type2z2r, int *host_type2frho,
double ***host_rhor_spline, double ***host_z2r_spline,
double ***host_frho_spline, double **host_cutsq,
double **host_lj1, double **host_lj2, double **host_lj3,
double **host_lj4, double **host_offset, double *host_special_lj,
double rdr, double rdrho, int nrhor, int nrho,
int nz2r, int nfrho, int nr,
const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size,
const double gpu_split, FILE *_screen);
// Copy charges to device asynchronously
inline void add_fp_data() {
int nghost=this->atom->nall()-_nlocal;
if (nghost>0) {
UCL_H_Vec<numtyp> host_view;
UCL_D_Vec<numtyp> dev_view;
host_view.view_offset(_nlocal,host_fp);
dev_view.view_offset(_nlocal,dev_fp);
ucl_copy(dev_view,host_view,nghost,true);
}
}
/// 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;
/// Pair loop with host neighboring
void compute(const int f_ago, const int inum_full, const int, const int nall,
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,
void **fp_ptr);
/// 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, int *tag, int **nspecial,
int **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,
int &inum, void **fp_ptr);
/// Pair loop with host neighboring
void compute2(int *ilist, const bool eflag, const bool vflag,
const bool eatom, const bool vatom);
// ------------------------- DEVICE KERNELS -------------------------
UCL_Kernel k_energy, k_energy_fast;
// --------------------------- TEXTURES -----------------------------
UCL_Texture fp_tex;
UCL_Texture rhor_spline1_tex, rhor_spline2_tex;
UCL_Texture frho_spline1_tex, frho_spline2_tex;
UCL_Texture z2r_spline1_tex, z2r_spline2_tex;
// --------------------------- DEVICE DATA --------------------------
/// Device Timers
UCL_Timer time_pair2, time_fp1, time_fp2;
// --------------------------- TYPE DATA --------------------------
UCL_D_Vec<int2> type2rhor_z2r;
UCL_D_Vec<int> type2frho;
UCL_D_Vec<numtyp4> z2r_spline1, z2r_spline2;
UCL_D_Vec<numtyp4> frho_spline1, frho_spline2;
UCL_D_Vec<numtyp4> rhor_spline1, rhor_spline2;
numtyp _cutforcesq,_rdr,_rdrho;
int _nfrho,_nrhor,_nrho,_nz2r,_nr;
/// If atom type constants fit in shared memory, use fast kernels
bool shared_types;
/// Number of atom types
int _ntypes;
int _max_fp_size;
/// True of energy kernels are compiled
bool _compiled_energy;
/// Per-atom arrays
UCL_H_Vec<numtyp> host_fp;
UCL_D_Vec<numtyp> dev_fp;
/// lj1.x = lj1, lj1.y = lj2, lj1.z = cutsq
UCL_D_Vec<numtyp4> lj1;
/// lj3.x = lj3, lj3.y = lj4, lj3.z = offset
UCL_D_Vec<numtyp4> lj3;
/// Special LJ values
UCL_D_Vec<numtyp> sp_lj;
protected:
bool _allocated;
int _nlocal;
void loop(const bool _eflag, const bool _vflag);
void loop2(const bool _eflag, const bool _vflag);
};
}
#endif

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