/*************************************************************************** lal_table.h ------------------- Trung Dac Nguyen (ORNL) Class for acceleration of the table pair style. __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) __________________________________________________________________________ begin : email : nguyentd@ornl.gov ***************************************************************************/ #ifndef LAL_LJ_H #define LAL_LJ_H #include "lal_base_atomic.h" namespace LAMMPS_AL { template class Table : public BaseAtomic { public: Table(); ~Table(); /// 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** cutsq, double ***host_table_coeffs, double **host_table_data, double *host_special_lj, const int nlocal, const int nall, const int max_nbors, const int maxspecial, const double cell_size, const double gpu_split, FILE *screen, int tabstyle, int ntables, int tablength); /// 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; // ------------------------- DEVICE KERNELS ------------------------- UCL_Kernel k_pair_linear, k_pair_linear_fast; UCL_Kernel k_pair_spline, k_pair_spline_fast; UCL_Kernel k_pair_bitmap, k_pair_bitmap_fast; // --------------------------- TYPE DATA -------------------------- UCL_D_Vec tabindex, nshiftbits, nmask; /// coeff2.x = innersq, coeff2.y = invdelta, coeff2.z = deltasq6, UCL_D_Vec coeff2; /// coeff3.x = rsq, coeff3.y = e, coeff3.z = f UCL_D_Vec coeff3; /// coeff4.x = de, coeff4.y = df UCL_D_Vec coeff4; UCL_D_Vec cutsq; /// Special LJ values UCL_D_Vec sp_lj; /// If atom type constants fit in shared memory, use fast kernels bool shared_types; /// Number of atom types int _lj_types; /// Table style, length and number of tables int _tabstyle,_tablength,_ntables; private: bool _allocated, _compiled_styles; void loop(const bool _eflag, const bool _vflag); }; } #endif