(git:ccc2433)
grid_gpu_task_list.h
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1 /*----------------------------------------------------------------------------*/
2 /* CP2K: A general program to perform molecular dynamics simulations */
3 /* Copyright 2000-2024 CP2K developers group <https://cp2k.org> */
4 /* */
5 /* SPDX-License-Identifier: BSD-3-Clause */
6 /*----------------------------------------------------------------------------*/
7 #ifndef GRID_GPU_TASK_LIST_H
8 #define GRID_GPU_TASK_LIST_H
9 
10 #include "../../offload/offload_runtime.h"
11 #if defined(__OFFLOAD) && !defined(__NO_OFFLOAD_GRID)
12 
13 #ifdef __cplusplus
14 extern "C" {
15 #endif
16 
17 #include "../../offload/offload_buffer.h"
18 #include "../common/grid_basis_set.h"
19 #include "../common/grid_constants.h"
20 #include <stdbool.h>
21 
22 /*******************************************************************************
23  * \brief Internal representation of a task.
24  * \author Ole Schuett
25  ******************************************************************************/
26 typedef struct grid_gpu_task_struct {
27  bool use_orthorhombic_kernel;
28  bool block_transposed;
29  double radius;
30  double radius2;
31  double ra[3];
32  double rb[3];
33  double rp[3];
34  double rab[3];
35  double gp[3];
36  double rab2;
37  double zeta;
38  double zetb;
39  double zetp;
40  double prefactor;
41  double off_diag_twice;
42  double dh_max;
43 
44  // angular momentum range of basis set
45  int la_max_basis;
46  int lb_max_basis;
47  int la_min_basis;
48  int lb_min_basis;
49 
50  // size of entire spherical basis
51  int nsgfa;
52  int nsgfb;
53 
54  // size of spherical set
55  int nsgf_seta;
56  int nsgf_setb;
57 
58  // strides of the sphi transformation matrices
59  int maxcoa;
60  int maxcob;
61 
62  // offset of the pab and hab block relative to buffer pointer.
63  int ab_block_offset;
64 
65  // atoms to which the forces and virial should be added
66  int iatom;
67  int jatom;
68 
69  // pointers basis set matrices
70  const double *sphia;
71  const double *sphib;
72 
73  // Stuff for the ortho kernel.
74  double disr_radius;
75  int cube_center_shifted[3];
76  double cube_offset[3];
77 
78  // Stuff for the general kernel.
79  int index_min[3];
80  int index_max[3];
81  int bounds_i[2];
82  int bounds_j[2];
83  int bounds_k[2];
84 } grid_gpu_task;
85 
86 /*******************************************************************************
87  * \brief Internal representation of a grid layout.
88  * \author Ole Schuett
89  ******************************************************************************/
90 typedef struct {
91  int npts_global[3];
92  int npts_local[3];
93  int shift_local[3];
94  int border_width[3];
95  double dh[3][3];
96  double dh_inv[3][3];
97 } grid_gpu_layout;
98 
99 /*******************************************************************************
100  * \brief Internal representation of a task list.
101  * \author Ole Schuett
102  ******************************************************************************/
103 typedef struct {
104  bool orthorhombic;
105  int ntasks;
106  int nlevels;
107  int natoms;
108  int nkinds;
109  int nblocks;
110  grid_gpu_layout *layouts;
111  int *tasks_per_level;
112  offloadStream_t *level_streams;
113  offloadStream_t main_stream;
114  int lmax;
115  int stats[2][20]; // [has_border_mask][lp]
116  // device pointers
117  double **sphis_dev;
118  grid_gpu_task *tasks_dev;
119 } grid_gpu_task_list;
120 
121 /*******************************************************************************
122  * \brief Allocates a task list for the GPU backend.
123  * See grid_task_list.h for details.
124  * \author Ole Schuett
125  ******************************************************************************/
126 void grid_gpu_create_task_list(
127  const bool orthorhombic, const int ntasks, const int nlevels,
128  const int natoms, const int nkinds, const int nblocks,
129  const int block_offsets[], const double atom_positions[][3],
130  const int atom_kinds[], const grid_basis_set *basis_sets[],
131  const int level_list[], const int iatom_list[], const int jatom_list[],
132  const int iset_list[], const int jset_list[], const int ipgf_list[],
133  const int jpgf_list[], const int border_mask_list[],
134  const int block_num_list[], const double radius_list[],
135  const double rab_list[][3], const int npts_global[][3],
136  const int npts_local[][3], const int shift_local[][3],
137  const int border_width[][3], const double dh[][3][3],
138  const double dh_inv[][3][3], grid_gpu_task_list **task_list);
139 
140 /*******************************************************************************
141  * \brief Deallocates given task list, basis_sets have to be freed separately.
142  * \author Ole Schuett
143  ******************************************************************************/
144 void grid_gpu_free_task_list(grid_gpu_task_list *task_list);
145 
146 /*******************************************************************************
147  * \brief Collocate all tasks of in given list onto given grids.
148  * See grid_task_list.h for details.
149  * \author Ole Schuett
150  ******************************************************************************/
151 void grid_gpu_collocate_task_list(const grid_gpu_task_list *task_list,
152  const enum grid_func func, const int nlevels,
153  const offload_buffer *pab_blocks,
154  offload_buffer *grids[]);
155 
156 /*******************************************************************************
157  * \brief Integrate all tasks of in given list onto given grids.
158  * See grid_task_list.h for details.
159  * \author Ole Schuett
160  ******************************************************************************/
161 void grid_gpu_integrate_task_list(const grid_gpu_task_list *task_list,
162  const bool compute_tau, const int natoms,
163  const int nlevels,
164  const offload_buffer *pab_blocks,
165  const offload_buffer *grids[],
166  offload_buffer *hab_blocks,
167  double forces[][3], double virial[3][3]);
168 
169 #ifdef __cplusplus
170 }
171 #endif
172 
173 #endif // defined(__OFFLOAD) && !defined(__NO_OFFLOAD_GRID)
174 #endif
175 
176 // EOF
grid_func
grid_func
Definition: grid_constants.h:10
npts_local
static void const int const int const int const int const int const double const int const int const int npts_local[3]
Definition: grid_cpu_collint.h:167
ai_eri_debug::lmax
integer, parameter lmax
Definition: ai_eri_debug.F:28
ai_overlap3_debug::zeta
real(dp) zeta
Definition: ai_overlap3_debug.F:31
grid_basis_set
Internal representation of a basis set.
Definition: grid_basis_set.h:14
offload_buffer
Internal representation of a buffer.
Definition: offload_buffer.h:16