Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 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 : ! **************************************************************************************************
14 : MODULE 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 :
88 : CONTAINS
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 8432 : SUBROUTINE allocate_task_list(task_list)
97 : TYPE(task_list_type), POINTER :: task_list
98 :
99 8432 : 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 8432 : 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 11816 : SUBROUTINE reallocate_tasks(tasks, new_size)
117 : TYPE(task_type), DIMENSION(:), INTENT(inout), &
118 : POINTER :: tasks
119 : INTEGER, INTENT(in) :: new_size
120 :
121 11816 : TYPE(task_type), DIMENSION(:), POINTER :: old_tasks
122 :
123 11816 : IF (.NOT. ASSOCIATED(tasks)) THEN
124 21716956 : ALLOCATE (tasks(new_size))
125 10826 : RETURN
126 : END IF
127 :
128 990 : IF (new_size <= SIZE(tasks)) RETURN
129 :
130 990 : old_tasks => tasks
131 990 : NULLIFY (tasks)
132 :
133 9547884 : ALLOCATE (tasks(new_size))
134 7562934 : tasks(1:SIZE(old_tasks)) = old_tasks(:)
135 990 : DEALLOCATE (old_tasks)
136 11816 : 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 8432 : SUBROUTINE deallocate_task_list(task_list)
145 : TYPE(task_list_type), POINTER :: task_list
146 :
147 : INTEGER :: i
148 :
149 8432 : IF (ASSOCIATED(task_list%tasks)) THEN
150 8432 : DEALLOCATE (task_list%tasks)
151 : END IF
152 8432 : IF (ASSOCIATED(task_list%taskstart)) THEN
153 8432 : DEALLOCATE (task_list%taskstart)
154 : END IF
155 8432 : IF (ASSOCIATED(task_list%taskstop)) THEN
156 8432 : DEALLOCATE (task_list%taskstop)
157 : END IF
158 8432 : IF (ASSOCIATED(task_list%npairs)) THEN
159 8432 : DEALLOCATE (task_list%npairs)
160 : END IF
161 :
162 8432 : IF (ASSOCIATED(task_list%atom_pair_send)) THEN
163 20 : DEALLOCATE (task_list%atom_pair_send)
164 : END IF
165 8432 : IF (ASSOCIATED(task_list%pair_offsets_send)) THEN
166 20 : DEALLOCATE (task_list%pair_offsets_send)
167 : END IF
168 8432 : IF (ASSOCIATED(task_list%rank_offsets_send)) THEN
169 20 : DEALLOCATE (task_list%rank_offsets_send)
170 : END IF
171 8432 : IF (ASSOCIATED(task_list%rank_sizes_send)) THEN
172 20 : DEALLOCATE (task_list%rank_sizes_send)
173 : END IF
174 :
175 8432 : IF (ASSOCIATED(task_list%atom_pair_recv)) THEN
176 8432 : DEALLOCATE (task_list%atom_pair_recv)
177 : END IF
178 8432 : IF (ASSOCIATED(task_list%pair_offsets_recv)) THEN
179 8432 : DEALLOCATE (task_list%pair_offsets_recv)
180 : END IF
181 8432 : IF (ASSOCIATED(task_list%rank_offsets_recv)) THEN
182 8432 : DEALLOCATE (task_list%rank_offsets_recv)
183 : END IF
184 8432 : IF (ASSOCIATED(task_list%rank_sizes_recv)) THEN
185 8432 : DEALLOCATE (task_list%rank_sizes_recv)
186 : END IF
187 8432 : CALL grid_free_task_list(task_list%grid_task_list)
188 8432 : CALL offload_free_buffer(task_list%pab_buffer)
189 8432 : CALL offload_free_buffer(task_list%hab_buffer)
190 8432 : IF (ASSOCIATED(task_list%grid_basis_sets)) THEN
191 23409 : DO i = 1, SIZE(task_list%grid_basis_sets)
192 23409 : CALL grid_free_basis_set(task_list%grid_basis_sets(i))
193 : END DO
194 8432 : DEALLOCATE (task_list%grid_basis_sets)
195 : END IF
196 :
197 8432 : DEALLOCATE (task_list)
198 8432 : 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 3618 : 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 3618 : serialized_task(1) = task%destination
212 3618 : serialized_task(2) = task%source
213 3618 : serialized_task(3) = task%dist_type
214 3618 : serialized_task(4) = task%cost
215 3618 : serialized_task(5) = task%subpatch_pattern
216 :
217 3618 : serialized_task(6) = task%grid_level
218 3618 : serialized_task(7) = task%image
219 3618 : serialized_task(8) = task%iatom
220 3618 : serialized_task(9) = task%jatom
221 3618 : serialized_task(10) = task%iset
222 3618 : serialized_task(11) = task%jset
223 3618 : serialized_task(12) = task%ipgf
224 3618 : serialized_task(13) = task%jpgf
225 :
226 3618 : serialized_task(14) = TRANSFER(task%rab(1), mold=1_int_8)
227 3618 : serialized_task(15) = TRANSFER(task%rab(2), mold=1_int_8)
228 3618 : serialized_task(16) = TRANSFER(task%rab(3), mold=1_int_8)
229 3618 : serialized_task(17) = TRANSFER(task%radius, mold=1_int_8)
230 3618 : 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 14472 : 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 3618 : task%destination = INT(serialized_task(1))
244 3618 : task%source = INT(serialized_task(2))
245 3618 : task%dist_type = INT(serialized_task(3))
246 3618 : task%cost = INT(serialized_task(4))
247 3618 : task%subpatch_pattern = INT(serialized_task(5))
248 :
249 3618 : task%grid_level = INT(serialized_task(6))
250 3618 : task%image = INT(serialized_task(7))
251 3618 : task%iatom = INT(serialized_task(8))
252 3618 : task%jatom = INT(serialized_task(9))
253 3618 : task%iset = INT(serialized_task(10))
254 3618 : task%jset = INT(serialized_task(11))
255 3618 : task%ipgf = INT(serialized_task(12))
256 3618 : task%jpgf = INT(serialized_task(13))
257 :
258 3618 : task%rab(1) = TRANSFER(serialized_task(14), mold=1.0_dp)
259 3618 : task%rab(2) = TRANSFER(serialized_task(15), mold=1.0_dp)
260 3618 : task%rab(3) = TRANSFER(serialized_task(16), mold=1.0_dp)
261 3618 : task%radius = TRANSFER(serialized_task(17), mold=1.0_dp)
262 3618 : END SUBROUTINE deserialize_task
263 :
264 0 : END MODULE task_list_types
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