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lal_eam.h
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/***************************************************************************
lal_eam.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_base_atomic.h"
namespace LAMMPS_AL {
template <class numtyp, class acctyp>
class EAM : public BaseAtomic<numtyp, acctyp> {
public:
EAM();
~EAM();
/// 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 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);
// Cast fp to write buffer
// template<class cpytyp>
inline void cast_fp_data(double *host_ptr) {
int nall = this->atom->nall();
if (this->ucl_device->device_type()==UCL_CPU) {
if (sizeof(numtyp)==sizeof(double)) {
host_fp.view((numtyp*)host_ptr,nall,*(this->ucl_device));
dev_fp.view(host_fp);
} else
for (int i=0; i<nall; i++) host_fp[i]=host_ptr[i];
} else {
if (sizeof(numtyp)==sizeof(double))
memcpy(host_fp.begin(),host_ptr,nall*sizeof(numtyp));
else
for (int i=0; i<nall; i++) host_fp[i]=host_ptr[i];
}
}
// Copy charges to device asynchronously
inline void add_fp_data() {
ucl_copy(dev_fp,host_fp,this->atom->nall(),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 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, double *fp);
/// 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,
double *fp, int &inum);
/// Pair loop with host neighboring
void compute2(int *ilist, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, double *host_fp);
// ------------------------- DEVICE KERNELS -------------------------
UCL_Kernel k_energy;
// --------------------------- TEXTURES -----------------------------
UCL_Texture fp_tex;
// --------------------------- DEVICE DATA --------------------------
/// Device Timers
UCL_Timer time_pair2, time_fp1, time_fp2;
// --------------------------- TYPE DATA --------------------------
UCL_D_Vec<numtyp2> type2rhor_z2r;
UCL_D_Vec<numtyp> type2frho;
UCL_D_Vec<numtyp> z2r_spline;
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;
/// Per-atom arrays
UCL_H_Vec<numtyp> host_fp;
UCL_D_Vec<numtyp> dev_fp;
protected:
bool _allocated;
void loop(const bool _eflag, const bool _vflag);
void loop2(const bool _eflag, const bool _vflag);
};
}
#endif

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