1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
|
/***************************************************************************
gayberne.h
-------------------
W. Michael Brown (ORNL)
Host code for Gay-Berne potential acceleration
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : brownw@ornl.gov
***************************************************************************/
#ifndef LAL_GAYBERNE_H
#define LAL_GAYBERNE_H
#include "lal_base_ellipsoid.h"
#include "mpi.h"
namespace LAMMPS_AL {
template <class numtyp, class acctyp>
class GayBerne : public BaseEllipsoid<numtyp, acctyp> {
public:
GayBerne();
~GayBerne();
/// Clear any previous data and set up for a new LAMMPS run
/** \param max_nbors initial number of rows in the neighbor matrix
* \param cell_size cutoff + skin
* \param gpu_split fraction of particles handled by device
* \return false if there is not sufficient memory or device init prob
*
* Returns:
* - 0 if successful
* - -1 if fix gpu not found
* - -3 if there is an out of memory error
* - -4 if the GPU library was not compiled for GPU
* - -5 Double precision is not supported on card **/
int init(const int ntypes, const double gamma,
const double upsilon, const double mu, double **host_shape,
double **host_well, double **host_cutsq, double **host_sigma,
double **host_epsilon, double *host_lshape, int **h_form,
double **host_lj1, double **host_lj2, double **host_lj3,
double **host_lj4, double **host_offset,
const double *host_special_lj, const int nlocal, const int nall,
const int max_nbors, const int maxspecial, const double cell_size,
const double gpu_split, FILE *screen);
/// Clear all host and device data
/** \note This is called at the beginning of the init() routine **/
void clear();
/// Returns memory usage on device per atom
int bytes_per_atom(const int max_nbors) const;
/// Total host memory used by library for pair style
double host_memory_usage() const;
/// Device Error Flag - Set if a bad matrix inversion occurs
UCL_D_Vec<int> dev_error;
// --------------------------- TYPE DATA --------------------------
/// lj1.x = lj1, lj1.y = lj2, lj1.z = cutsq, lj1.w = form
UCL_D_Vec<numtyp4> lj1;
/// lj3.x = lj3, lj3.y = lj4, lj3.z = offset
UCL_D_Vec<numtyp4> lj3;
/// sigma_epsilon.x = sigma, sigma_epsilon.y = epsilon
UCL_D_Vec<numtyp2> sigma_epsilon;
// 0 - gamma, 1-upsilon, 2-mu, 3-special_lj[0], 4-special_lj[1], ...
UCL_D_Vec<numtyp> gamma_upsilon_mu;
/// If atom type constants fit in shared memory, use fast kernels
bool _shared_types;
int _lj_types;
// --------------------------- ATOM DATA --------------------------
/// Aspherical Const Data for Atoms
UCL_D_Vec<numtyp4> shape, well;
/// Aspherical Const Data for Atoms
UCL_D_Vec<numtyp> lshape;
private:
bool _allocated;
int loop(const int eflag, const int vflag);
};
}
#endif
|
