1 /*************************************************************************** 2 lj.h 3 ------------------- 4 W. Michael Brown (ORNL) 5 6 Class for acceleration of the lj/cut pair style. 7 8 __________________________________________________________________________ 9 This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) 10 __________________________________________________________________________ 11 12 begin : 13 email : brownw@ornl.gov 14 ***************************************************************************/ 15 16 #ifndef LAL_LJ_H 17 #define LAL_LJ_H 18 19 #include "lal_base_atomic.h" 20 21 namespace LAMMPS_AL { 22 23 template <class numtyp, class acctyp> 24 class LJ : public BaseAtomic<numtyp, acctyp> { 25 public: 26 LJ(); 27 ~LJ(); 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, 41 double **host_lj1, double **host_lj2, double **host_lj3, 42 double **host_lj4, 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); 46 47 /// Send updated coeffs from host to device (to be compatible with fix adapt) 48 void reinit(const int ntypes, double **host_cutsq, 49 double **host_lj1, double **host_lj2, double **host_lj3, 50 double **host_lj4, double **host_offset); 51 52 /// Clear all host and device data 53 /** \note This is called at the beginning of the init() routine **/ 54 void clear(); 55 56 /// Returns memory usage on device per atom 57 int bytes_per_atom(const int max_nbors) const; 58 59 /// Total host memory used by library for pair style 60 double host_memory_usage() const; 61 62 // --------------------------- TYPE DATA -------------------------- 63 64 /// lj1.x = lj1, lj1.y = lj2, lj1.z = cutsq 65 UCL_D_Vec<numtyp4> lj1; 66 /// lj3.x = lj3, lj3.y = lj4, lj3.z = offset 67 UCL_D_Vec<numtyp4> lj3; 68 /// Special LJ values 69 UCL_D_Vec<numtyp> sp_lj; 70 71 /// If atom type constants fit in shared memory, use fast kernels 72 bool shared_types; 73 74 /// Number of atom types 75 int _lj_types; 76 77 private: 78 bool _allocated; 79 int loop(const int eflag, const int vflag); 80 }; 81 82 } 83 84 #endif 85