(git:374b731)
Loading...
Searching...
No Matches
task_list_types.F
Go to the documentation of this file.
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: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief types for task lists
10!> \par History
11!> 01.2008 [Joost VandeVondele] refactered out of qs_collocate / qs_integrate
12!> \author Joost VandeVondele
13! **************************************************************************************************
14MODULE task_list_types
15 USE grid_api, ONLY: grid_basis_set_type,&
16 grid_free_basis_set,&
17 grid_free_task_list,&
18 grid_task_list_type
19 USE kinds, ONLY: dp,&
20 int_8
21 USE offload_api, ONLY: offload_buffer_type,&
22 offload_free_buffer
23#include "./base/base_uses.f90"
24
25 IMPLICIT NONE
26
27 PRIVATE
28
29 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'task_list_types'
30
31 TYPE task_type
32 INTEGER :: destination = 0
33 INTEGER :: source = 0
34 INTEGER :: dist_type = 0
35 INTEGER :: cost = 0
36 INTEGER :: subpatch_pattern = 0
37 INTEGER :: grid_level = 0
38 INTEGER :: image = 0
39 INTEGER :: iatom = 0
40 INTEGER :: jatom = 0
41 INTEGER :: iset = 0
42 INTEGER :: jset = 0
43 INTEGER :: ipgf = 0
44 INTEGER :: jpgf = 0
45 INTEGER :: pair_index = 0
46
47 REAL(kind=dp), DIMENSION(3) :: rab = 0.0_dp
48 REAL(kind=dp) :: radius = 0.0_dp
49 END TYPE task_type
50
51 TYPE atom_pair_type
52 INTEGER :: rank = 0
53 INTEGER :: row = 0
54 INTEGER :: col = 0
55 INTEGER :: image = 0
56 END TYPE atom_pair_type
57
58 TYPE task_list_type
59 TYPE(task_type), DIMENSION(:), POINTER :: tasks => null()
60 INTEGER :: ntasks = 0
61 INTEGER, DIMENSION(:, :), POINTER :: taskstart => null(), taskstop => null()
62 INTEGER, DIMENSION(:), POINTER :: npairs => null()
63
64 TYPE(atom_pair_type), DIMENSION(:), POINTER :: atom_pair_send => null()
65 INTEGER, DIMENSION(:), POINTER :: pair_offsets_send => null()
66 INTEGER, DIMENSION(:), POINTER :: rank_offsets_send => null()
67 INTEGER, DIMENSION(:), POINTER :: rank_sizes_send => null()
68 INTEGER :: buffer_size_send = 0
69
70 TYPE(atom_pair_type), DIMENSION(:), POINTER :: atom_pair_recv => null()
71 INTEGER, DIMENSION(:), POINTER :: pair_offsets_recv => null()
72 INTEGER, DIMENSION(:), POINTER :: rank_offsets_recv => null()
73 INTEGER, DIMENSION(:), POINTER :: rank_sizes_recv => null()
74 INTEGER :: buffer_size_recv = 0
75
76 TYPE(grid_basis_set_type), DIMENSION(:), POINTER :: grid_basis_sets => null()
77 TYPE(grid_task_list_type) :: grid_task_list = grid_task_list_type()
78 TYPE(offload_buffer_type) :: pab_buffer = offload_buffer_type()
79 TYPE(offload_buffer_type) :: hab_buffer = offload_buffer_type()
80 END TYPE task_list_type
81
82 INTEGER, PARAMETER :: task_size_in_int8 = 17
83
84 PUBLIC :: task_type, atom_pair_type, task_list_type
85 PUBLIC :: task_size_in_int8, serialize_task, deserialize_task
86 PUBLIC :: allocate_task_list, deallocate_task_list, reallocate_tasks
87
88CONTAINS
89
90! **************************************************************************************************
91!> \brief allocates and initialised the components of the task_list_type
92!> \param task_list ...
93!> \par History
94!> 01.2008 created [Joost VandeVondele]
95! **************************************************************************************************
96 SUBROUTINE allocate_task_list(task_list)
97 TYPE(task_list_type), POINTER :: task_list
98
99 ALLOCATE (task_list)
100
101 NULLIFY (task_list%tasks)
102 NULLIFY (task_list%atom_pair_send)
103 NULLIFY (task_list%atom_pair_recv)
104 NULLIFY (task_list%taskstart)
105 NULLIFY (task_list%taskstop)
106 NULLIFY (task_list%npairs)
107 task_list%ntasks = 0
108 END SUBROUTINE allocate_task_list
109
110! **************************************************************************************************
111!> \brief Grow an array of tasks while preserving the existing entries.
112!> \param tasks ...
113!> \param new_size ...
114!> \author Ole Schuett
115! **************************************************************************************************
116 SUBROUTINE reallocate_tasks(tasks, new_size)
117 TYPE(task_type), DIMENSION(:), INTENT(inout), &
118 POINTER :: tasks
119 INTEGER, INTENT(in) :: new_size
120
121 TYPE(task_type), DIMENSION(:), POINTER :: old_tasks
122
123 IF (.NOT. ASSOCIATED(tasks)) THEN
124 ALLOCATE (tasks(new_size))
125 RETURN
126 END IF
127
128 IF (new_size <= SIZE(tasks)) RETURN
129
130 old_tasks => tasks
131 NULLIFY (tasks)
132
133 ALLOCATE (tasks(new_size))
134 tasks(1:SIZE(old_tasks)) = old_tasks(:)
135 DEALLOCATE (old_tasks)
136 END SUBROUTINE reallocate_tasks
137
138! **************************************************************************************************
139!> \brief deallocates the components and the object itself
140!> \param task_list ...
141!> \par History
142!> 01.2008 created [Joost VandeVondele]
143! **************************************************************************************************
144 SUBROUTINE deallocate_task_list(task_list)
145 TYPE(task_list_type), POINTER :: task_list
146
147 INTEGER :: i
148
149 IF (ASSOCIATED(task_list%tasks)) THEN
150 DEALLOCATE (task_list%tasks)
151 END IF
152 IF (ASSOCIATED(task_list%taskstart)) THEN
153 DEALLOCATE (task_list%taskstart)
154 END IF
155 IF (ASSOCIATED(task_list%taskstop)) THEN
156 DEALLOCATE (task_list%taskstop)
157 END IF
158 IF (ASSOCIATED(task_list%npairs)) THEN
159 DEALLOCATE (task_list%npairs)
160 END IF
161
162 IF (ASSOCIATED(task_list%atom_pair_send)) THEN
163 DEALLOCATE (task_list%atom_pair_send)
164 END IF
165 IF (ASSOCIATED(task_list%pair_offsets_send)) THEN
166 DEALLOCATE (task_list%pair_offsets_send)
167 END IF
168 IF (ASSOCIATED(task_list%rank_offsets_send)) THEN
169 DEALLOCATE (task_list%rank_offsets_send)
170 END IF
171 IF (ASSOCIATED(task_list%rank_sizes_send)) THEN
172 DEALLOCATE (task_list%rank_sizes_send)
173 END IF
174
175 IF (ASSOCIATED(task_list%atom_pair_recv)) THEN
176 DEALLOCATE (task_list%atom_pair_recv)
177 END IF
178 IF (ASSOCIATED(task_list%pair_offsets_recv)) THEN
179 DEALLOCATE (task_list%pair_offsets_recv)
180 END IF
181 IF (ASSOCIATED(task_list%rank_offsets_recv)) THEN
182 DEALLOCATE (task_list%rank_offsets_recv)
183 END IF
184 IF (ASSOCIATED(task_list%rank_sizes_recv)) THEN
185 DEALLOCATE (task_list%rank_sizes_recv)
186 END IF
187 CALL grid_free_task_list(task_list%grid_task_list)
188 CALL offload_free_buffer(task_list%pab_buffer)
189 CALL offload_free_buffer(task_list%hab_buffer)
190 IF (ASSOCIATED(task_list%grid_basis_sets)) THEN
191 DO i = 1, SIZE(task_list%grid_basis_sets)
192 CALL grid_free_basis_set(task_list%grid_basis_sets(i))
193 END DO
194 DEALLOCATE (task_list%grid_basis_sets)
195 END IF
196
197 DEALLOCATE (task_list)
198 END SUBROUTINE deallocate_task_list
199
200! **************************************************************************************************
201!> \brief Serialize a task into an integer array. Used for MPI communication.
202!> \param task ...
203!> \param serialized_task ...
204!> \author Ole Schuett
205! **************************************************************************************************
206 SUBROUTINE serialize_task(task, serialized_task)
207 TYPE(task_type), INTENT(IN) :: task
208 INTEGER(KIND=int_8), &
209 DIMENSION(task_size_in_int8), INTENT(OUT) :: serialized_task
210
211 serialized_task(1) = task%destination
212 serialized_task(2) = task%source
213 serialized_task(3) = task%dist_type
214 serialized_task(4) = task%cost
215 serialized_task(5) = task%subpatch_pattern
216
217 serialized_task(6) = task%grid_level
218 serialized_task(7) = task%image
219 serialized_task(8) = task%iatom
220 serialized_task(9) = task%jatom
221 serialized_task(10) = task%iset
222 serialized_task(11) = task%jset
223 serialized_task(12) = task%ipgf
224 serialized_task(13) = task%jpgf
225
226 serialized_task(14) = transfer(task%rab(1), mold=1_int_8)
227 serialized_task(15) = transfer(task%rab(2), mold=1_int_8)
228 serialized_task(16) = transfer(task%rab(3), mold=1_int_8)
229 serialized_task(17) = transfer(task%radius, mold=1_int_8)
230 END SUBROUTINE serialize_task
231
232! **************************************************************************************************
233!> \brief De-serialize a task from an integer array. Used for MPI communication.
234!> \param task ...
235!> \param serialized_task ...
236!> \author Ole Schuett
237! **************************************************************************************************
238 SUBROUTINE deserialize_task(task, serialized_task)
239 TYPE(task_type), INTENT(OUT) :: task
240 INTEGER(KIND=int_8), &
241 DIMENSION(task_size_in_int8), INTENT(IN) :: serialized_task
242
243 task%destination = int(serialized_task(1))
244 task%source = int(serialized_task(2))
245 task%dist_type = int(serialized_task(3))
246 task%cost = int(serialized_task(4))
247 task%subpatch_pattern = int(serialized_task(5))
248
249 task%grid_level = int(serialized_task(6))
250 task%image = int(serialized_task(7))
251 task%iatom = int(serialized_task(8))
252 task%jatom = int(serialized_task(9))
253 task%iset = int(serialized_task(10))
254 task%jset = int(serialized_task(11))
255 task%ipgf = int(serialized_task(12))
256 task%jpgf = int(serialized_task(13))
257
258 task%rab(1) = transfer(serialized_task(14), mold=1.0_dp)
259 task%rab(2) = transfer(serialized_task(15), mold=1.0_dp)
260 task%rab(3) = transfer(serialized_task(16), mold=1.0_dp)
261 task%radius = transfer(serialized_task(17), mold=1.0_dp)
262 END SUBROUTINE deserialize_task
263
264END MODULE task_list_types
grid_free_basis_set
void grid_free_basis_set(grid_basis_set *basis_set)
Deallocates given basis set.
Definition grid_basis_set.c:58
grid_api
Fortran API for the grid package, which is written in C.
Definition grid_api.F:12
grid_api::grid_free_task_list
subroutine, public grid_free_task_list(task_list)
Deallocates given task list, basis_sets have to be freed separately.
Definition grid_api.F:935
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::int_8
integer, parameter, public int_8
Definition kinds.F:54
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
offload_api
Fortran API for the offload package, which is written in C.
Definition offload_api.F:12
offload_api::offload_free_buffer
subroutine, public offload_free_buffer(buffer)
Deallocates given buffer.
Definition offload_api.F:303
task_list_types
types for task lists
Definition task_list_types.F:14
task_list_types::serialize_task
subroutine, public serialize_task(task, serialized_task)
Serialize a task into an integer array. Used for MPI communication.
Definition task_list_types.F:207
task_list_types::deserialize_task
subroutine, public deserialize_task(task, serialized_task)
De-serialize a task from an integer array. Used for MPI communication.
Definition task_list_types.F:239
task_list_types::deallocate_task_list
subroutine, public deallocate_task_list(task_list)
deallocates the components and the object itself
Definition task_list_types.F:145
task_list_types::reallocate_tasks
subroutine, public reallocate_tasks(tasks, new_size)
Grow an array of tasks while preserving the existing entries.
Definition task_list_types.F:117
task_list_types::allocate_task_list
subroutine, public allocate_task_list(task_list)
allocates and initialised the components of the task_list_type
Definition task_list_types.F:97
task_list_types::task_size_in_int8
integer, parameter, public task_size_in_int8
Definition task_list_types.F:82
grid_api::grid_basis_set_type
Definition grid_api.F:80
grid_api::grid_task_list_type
Definition grid_api.F:85
grid_task_list
Internal representation of a task list, abstracting various backends.
Definition grid_task_list.h:26
offload_api::offload_buffer_type
Definition offload_api.F:38
task_list_types::atom_pair_type
Definition task_list_types.F:51
task_list_types::task_list_type
Definition task_list_types.F:58
task_list_types::task_type
Definition task_list_types.F:31