1 /***************************************************************************
2                                   coul_dsf.h
3                              -------------------
4                             Trung Dac Nguyen (ORNL)
5 
6   Class for acceleration of the coul/dsf pair style.
7 
8  __________________________________________________________________________
9     This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
10  __________________________________________________________________________
11 
12     begin                : 8/15/2012
13     email                : nguyentd@ornl.gov
14  ***************************************************************************/
15 
16 #ifndef LAL_LJ_DSF_H
17 #define LAL_LJ_DSF_H
18 
19 #include "lal_base_charge.h"
20 
21 namespace LAMMPS_AL {
22 
23 template <class numtyp, class acctyp>
24 class CoulDSF : public BaseCharge<numtyp, acctyp> {
25  public:
26   CoulDSF();
27   ~CoulDSF();
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, const int nlocal, const int nall,
41            const int max_nbors, const int maxspecial,
42            const double cell_size, const double gpu_split, FILE *screen,
43            const double host_cut_coulsq, double *host_special_coul,
44            const double qqrd2e, const double e_shift, const double f_shift,
45            const double alpha);
46 
47   /// Clear all host and device data
48   /** \note This is called at the beginning of the init() routine **/
49   void clear();
50 
51   /// Returns memory usage on device per atom
52   int bytes_per_atom(const int max_nbors) const;
53 
54   /// Total host memory used by library for pair style
55   double host_memory_usage() const;
56 
57   // --------------------------- TYPE DATA --------------------------
58 
59   /// Special LJ values [0-3] and Special Coul values [4-7]
60   UCL_D_Vec<numtyp> sp_lj;
61 
62   /// If atom type constants fit in shared memory, use fast kernels
63   bool shared_types;
64 
65   /// Number of atom types
66   int _lj_types;
67 
68   numtyp _qqrd2e;
69 
70  private:
71   bool _allocated;
72   numtyp _e_shift, _f_shift, _alpha, _cut_coulsq;
73   int loop(const int eflag, const int vflag);
74 };
75 
76 }
77 
78 #endif
79