1 /*************************************************************************** 2 mie.h 3 ------------------- 4 Trung Dac Nguyen (ORNL) 5 6 Class for acceleration of the mie/cut 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_MIE_H 17 #define LAL_MIE_H 18 19 #include "lal_base_atomic.h" 20 21 namespace LAMMPS_AL { 22 23 template <class numtyp, class acctyp> 24 class Mie : public BaseAtomic<numtyp, acctyp> { 25 public: 26 Mie(); 27 ~Mie(); 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 successfull 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, 41 double **host_mie1, double **host_mie2, double **host_mie3, 42 double **host_mie4, double **host_gamA, double **host_gamR, 43 double **host_offset, double *host_special_lj, 44 const int nlocal, const int nall, const int max_nbors, 45 const int maxspecial, const double cell_size, 46 const double gpu_split, FILE *screen); 47 48 /// Clear all host and device data 49 /** \note This is called at the beginning of the init() routine **/ 50 void clear(); 51 52 /// Returns memory usage on device per atom 53 int bytes_per_atom(const int max_nbors) const; 54 55 /// Total host memory used by library for pair style 56 double host_memory_usage() const; 57 58 // --------------------------- TYPE DATA -------------------------- 59 60 /// mie1.x = mie1, mie1.y = mie2, mie1.z = gamA, mie1.w = gamR 61 UCL_D_Vec<numtyp4> mie1; 62 /// mie3.x = mie3, mie3.y = mie4, mie3.z = offset, mie3.w = cutsq 63 UCL_D_Vec<numtyp4> mie3; 64 /// Special Mie values 65 UCL_D_Vec<numtyp> sp_lj; 66 67 /// If atom type constants fit in shared memory, use fast kernels 68 bool shared_types; 69 70 /// Number of atom types 71 int _lj_types; 72 73 private: 74 bool _allocated; 75 void loop(const bool _eflag, const bool _vflag); 76 }; 77 78 } 79 80 #endif 81