/*************************************************************************** eam.h ------------------- Trung Dac Nguyen, W. Michael Brown (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 EAM : public BaseAtomic { 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, double rhomax, 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 host_view; UCL_D_Vec dev_view; host_view.view_offset(_nlocal,_fp.host); dev_view.view_offset(_nlocal,_fp.device); 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, 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, 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 type2rhor_z2r; UCL_D_Vec type2frho; UCL_D_Vec z2r_spline1, z2r_spline2; UCL_D_Vec frho_spline1, frho_spline2; UCL_D_Vec rhor_spline1, rhor_spline2; numtyp _cutforcesq,_rdr,_rdrho, _rhomax; 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_Vector _fp; protected: bool _allocated; int _nlocal; void loop(const bool _eflag, const bool _vflag); void loop2(const bool _eflag, const bool _vflag); }; } #endif