1 /*************************************************************************** 2 lj_coul_debye.h 3 ------------------- 4 Trung Dac Nguyen (ORNL) 5 6 Class for acceleration of the lj/cut/coul/debye pair style. 7 8 __________________________________________________________________________ 9 This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) 10 __________________________________________________________________________ 11 12 begin : 13 email : nguyentd@ornl.gov 14 ***************************************************************************/ 15 16 #ifndef LAL_LJ_COUL_DEBYE_H 17 #define LAL_LJ_COUL_DEBYE_H 18 19 #include "lal_base_charge.h" 20 21 namespace LAMMPS_AL { 22 23 template <class numtyp, class acctyp> 24 class LJCoulDebye : public BaseCharge<numtyp, acctyp> { 25 public: 26 LJCoulDebye(); 27 ~LJCoulDebye(); 28 29 /// Clear any previous data and set up for a new LAMMPS run 30 /** \param max_nbors initial number of rows in the neighbor matrix 31 * \param cell_size cutoff + skin 32 * \param gpu_split fraction of particles handled by device 33 * 34 * Returns: 35 * - 0 if successful 36 * - -1 if fix gpu not found 37 * - -3 if there is an out of memory error 38 * - -4 if the GPU library was not compiled for GPU 39 * - -5 Double precision is not supported on card **/ 40 int init(const int ntypes, double **host_cutsq, double **host_lj1, 41 double **host_lj2, double **host_lj3, double **host_lj4, 42 double **host_offset, double *host_special_lj, 43 const int nlocal, const int nall, const int max_nbors, 44 const int maxspecial, const double cell_size, 45 const double gpu_split, FILE *screen, double **host_cut_ljsq, 46 double **host_cut_coulsq, double *host_special_coul, 47 const double qqrd2e, const double kappa); 48 49 /// Clear all host and device data 50 /** \note This is called at the beginning of the init() routine **/ 51 void clear(); 52 53 /// Returns memory usage on device per atom 54 int bytes_per_atom(const int max_nbors) const; 55 56 /// Total host memory used by library for pair style 57 double host_memory_usage() const; 58 59 // --------------------------- TYPE DATA -------------------------- 60 61 /// lj1.x = lj1, lj1.y = lj2, lj1.z = cutsq_vdw, lj1.w = cutsq_coul 62 UCL_D_Vec<numtyp4> lj1; 63 /// lj3.x = lj3, lj3.y = lj4, lj3.z = offset 64 UCL_D_Vec<numtyp4> lj3; 65 /// cutsq 66 UCL_D_Vec<numtyp> cutsq; 67 /// Special LJ values [0-3] and Special Coul values [4-7] 68 UCL_D_Vec<numtyp> sp_lj; 69 70 /// If atom type constants fit in shared memory, use fast kernels 71 bool shared_types; 72 73 /// Number of atom types 74 int _lj_types; 75 76 numtyp _qqrd2e,_kappa; 77 78 private: 79 bool _allocated; 80 int loop(const int eflag, const int vflag); 81 }; 82 83 } 84 85 #endif 86