/*************************************************************************** lj_coul.h ------------------- W. Michael Brown (ORNL) Class for acceleration of the lj/cut/coul/cut pair style. __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) __________________________________________________________________________ begin : email : brownw@ornl.gov ***************************************************************************/ #ifndef LAL_LJ_COUL_H #define LAL_LJ_COUL_H #include "lal_base_charge.h" namespace LAMMPS_AL { template class LJCoul : public BaseCharge { public: LJCoul(); ~LJCoul(); /// 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_cutsq, double **host_lj1, double **host_lj2, double **host_lj3, double **host_lj4, double **host_offset, 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, double **host_cut_ljsq, double **host_cut_coulsq, double *host_special_coul, const double qqrd2e); /// 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 -------------------------- /// lj1.x = lj1, lj1.y = lj2, lj1.z = cutsq_vdw, lj1.w = cutsq_coul UCL_D_Vec lj1; /// lj3.x = lj3, lj3.y = lj4, lj3.z = offset UCL_D_Vec lj3; /// cutsq UCL_D_Vec cutsq; /// Special LJ values [0-3] and Special Coul values [4-7] 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; numtyp _qqrd2e; private: bool _allocated; void loop(const bool _eflag, const bool _vflag); }; } #endif