/*************************************************************************** coul_long.h ------------------- Axel Kohlmeyer (Temple) Class for acceleration of the coul/long pair style. __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) __________________________________________________________________________ begin : July 2011 email : a.kohlmeyer@temple.edu ***************************************************************************/ #ifndef LAL_Coul_Long_H #define LAL_Coul_Long_H #include "lal_base_charge.h" namespace LAMMPS_AL { template class CoulLong : public BaseCharge { public: CoulLong(); ~CoulLong(); /// 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 **scale, const int nlocal, const int nall, const int max_nbors, const int maxspecial, const double cell_size, const double gpu_split, FILE *screen, const double host_cut_coulsq, double *host_special_coul, const double qqrd2e, const double g_ewald); /// Send updated coeffs from host to device (to be compatible with fix adapt) void reinit(const int ntypes, double **scale); /// 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 -------------------------- /// scale UCL_D_Vec scale; /// Special Coul values [0-3] UCL_D_Vec sp_cl; /// If atom type constants fit in shared memory, use fast kernels bool shared_types; /// Number of atom types int _lj_types; numtyp _cut_coulsq, _qqrd2e, _g_ewald; protected: bool _allocated; void loop(const bool _eflag, const bool _vflag); }; } #endif