1 /***************************************************************************
2                                   dipole_lj_sf.h
3                              -------------------
4                             Trung Dac Nguyen (ORNL)
5 
6   Class for acceleration of the dipole/sf 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_DIPOLE_LJ_SF_H
17 #define LAL_DIPOLE_LJ_SF_H
18 
19 #include "lal_base_dipole.h"
20 
21 namespace LAMMPS_AL {
22 
23 template <class numtyp, class acctyp>
24 class DipoleLJSF : public BaseDipole<numtyp, acctyp> {
25  public:
26   DipoleLJSF();
27   ~DipoleLJSF();
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_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);
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 = cutsq
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;
77 
78  private:
79   bool _allocated;
80   int loop(const int eflag, const int vflag);
81 };
82 
83 }
84 
85 #endif
86