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realspace_grid_types.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \note
10!> Basic type for real space grid methods
11!> \par History
12!> JGH (22-May-2002) : New routine rs_grid_zero
13!> JGH (12-Jun-2002) : Bug fix for mpi groups
14!> JGH (19-Jun-2003) : Added routine for task distribution
15!> JGH (23-Nov-2003) : Added routine for task loop separation
16!> \author JGH (18-Mar-2001)
17! **************************************************************************************************
18MODULE realspace_grid_types
19 USE cp_array_utils, ONLY: cp_1d_r_p_type
20 USE cp_log_handling, ONLY: cp_to_string
21 USE kahan_sum, ONLY: accurate_sum
22 USE kinds, ONLY: dp,&
23 int_8
24 USE machine, ONLY: m_memory
25 USE mathlib, ONLY: det_3x3
26 USE message_passing, ONLY: mp_comm_null,&
27 mp_comm_type,&
28 mp_request_null,&
29 mp_request_type,&
30 mp_waitall,&
31 mp_waitany
32 USE offload_api, ONLY: offload_buffer_type,&
33 offload_create_buffer,&
34 offload_free_buffer
35 USE pw_grid_types, ONLY: pw_mode_local,&
36 pw_grid_type
37 USE pw_grids, ONLY: pw_grid_release,&
38 pw_grid_retain
39 USE pw_methods, ONLY: pw_integrate_function
40 USE pw_types, ONLY: pw_r3d_rs_type
41 USE util, ONLY: get_limit
42
43!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
44
45#include "../base/base_uses.f90"
46
47 IMPLICIT NONE
48
49 PRIVATE
50 PUBLIC :: realspace_grid_type, &
51 realspace_grid_desc_type, &
52 realspace_grid_p_type, &
53 realspace_grid_desc_p_type, &
54 realspace_grid_input_type
55
56 PUBLIC :: transfer_rs2pw, &
57 transfer_pw2rs, &
58 rs_grid_zero, &
59 rs_grid_set_box, &
60 rs_grid_create, &
61 rs_grid_create_descriptor, &
62 rs_grid_retain_descriptor, &
63 rs_grid_release, &
64 rs_grid_release_descriptor, &
65 rs_grid_reorder_ranks, &
66 rs_grid_print, &
67 rs_grid_locate_rank, &
68 rs_grid_max_ngpts, &
69 rs_grid_mult_and_add, &
70 map_gaussian_here
71
72 INTEGER, PARAMETER, PUBLIC :: rsgrid_distributed = 0, &
73 rsgrid_replicated = 1, &
74 rsgrid_automatic = 2
75
76 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .false.
77 CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'realspace_grid_types'
78
79! **************************************************************************************************
80 TYPE realspace_grid_input_type
81 INTEGER :: distribution_type = rsgrid_replicated
82 INTEGER :: distribution_layout(3) = -1
83 REAL(kind=dp) :: memory_factor = 0.0_dp
84 LOGICAL :: lock_distribution = .false.
85 INTEGER :: nsmax = -1
86 REAL(kind=dp) :: halo_reduction_factor = 1.0_dp
87 END TYPE realspace_grid_input_type
88
89! **************************************************************************************************
90 TYPE realspace_grid_desc_type
91 TYPE(pw_grid_type), POINTER :: pw => null() ! the pw grid
92
93 INTEGER :: ref_count = 0 ! reference count
94
95 INTEGER(int_8) :: ngpts = 0_int_8 ! # grid points
96 INTEGER, DIMENSION(3) :: npts = 0 ! # grid points per dimension
97 INTEGER, DIMENSION(3) :: lb = 0 ! lower bounds
98 INTEGER, DIMENSION(3) :: ub = 0 ! upper bounds
99
100 INTEGER :: border = 0 ! border points
101
102 INTEGER, DIMENSION(3) :: perd = -1 ! periodicity enforced
103 REAL(kind=dp), DIMENSION(3, 3) :: dh = 0.0_dp ! incremental grid matrix
104 REAL(kind=dp), DIMENSION(3, 3) :: dh_inv = 0.0_dp ! inverse incremental grid matrix
105 LOGICAL :: orthorhombic = .true. ! grid symmetry
106
107 LOGICAL :: parallel = .true. ! whether the corresponding pw grid is distributed
108 LOGICAL :: distributed = .true. ! whether the rs grid is distributed
109 ! these MPI related quantities are only meaningful depending on how the grid has been laid out
110 ! they are most useful for fully distributed grids, where they reflect the topology of the grid
111 TYPE(mp_comm_type) :: group = mp_comm_null
112 INTEGER :: my_pos = -1
113 INTEGER :: group_size = 0
114 INTEGER, DIMENSION(3) :: group_dim = -1
115 INTEGER, DIMENSION(3) :: group_coor = -1
116 INTEGER, DIMENSION(3) :: neighbours = -1
117 ! only meaningful on distributed grids
118 ! a list of bounds for each CPU
119 INTEGER, DIMENSION(:, :), ALLOCATABLE :: lb_global
120 INTEGER, DIMENSION(:, :), ALLOCATABLE :: ub_global
121 ! a mapping from linear rank to 3d coord
122 INTEGER, DIMENSION(:, :), ALLOCATABLE :: rank2coord
123 INTEGER, DIMENSION(:, :, :), ALLOCATABLE :: coord2rank
124 ! a mapping from index to rank (which allows to figure out easily on which rank a given point of the grid is)
125 INTEGER, DIMENSION(:), ALLOCATABLE :: x2coord
126 INTEGER, DIMENSION(:), ALLOCATABLE :: y2coord
127 INTEGER, DIMENSION(:), ALLOCATABLE :: z2coord
128
129 INTEGER :: my_virtual_pos = -1
130 INTEGER, DIMENSION(3) :: virtual_group_coor = -1
131
132 INTEGER, DIMENSION(:), ALLOCATABLE :: virtual2real, real2virtual
133
134 END TYPE realspace_grid_desc_type
135
136 TYPE realspace_grid_type
137
138 TYPE(realspace_grid_desc_type), POINTER :: desc => null()
139
140 INTEGER :: ngpts_local = -1 ! local dimensions
141 INTEGER, DIMENSION(3) :: npts_local = -1
142 INTEGER, DIMENSION(3) :: lb_local = -1
143 INTEGER, DIMENSION(3) :: ub_local = -1
144 INTEGER, DIMENSION(3) :: lb_real = -1 ! lower bounds of the real local data
145 INTEGER, DIMENSION(3) :: ub_real = -1 ! upper bounds of the real local data
146
147 INTEGER, DIMENSION(:), ALLOCATABLE :: px, py, pz ! index translators
148 TYPE(offload_buffer_type) :: buffer = offload_buffer_type() ! owner of the grid's memory
149 REAL(kind=dp), DIMENSION(:, :, :), CONTIGUOUS, POINTER :: r => null() ! the grid (pointer to buffer%host_buffer)
150
151 END TYPE realspace_grid_type
152
153! **************************************************************************************************
154 TYPE realspace_grid_p_type
155 TYPE(realspace_grid_type), POINTER :: rs_grid => null()
156 END TYPE realspace_grid_p_type
157
158 TYPE realspace_grid_desc_p_type
159 TYPE(realspace_grid_desc_type), POINTER :: rs_desc => null()
160 END TYPE realspace_grid_desc_p_type
161
162CONTAINS
163
164! **************************************************************************************************
165!> \brief returns the 1D rank of the task which is a cartesian shift away from 1D rank rank_in
166!> only possible if rs_grid is a distributed grid
167!> \param rs_desc ...
168!> \param rank_in ...
169!> \param shift ...
170!> \return ...
171! **************************************************************************************************
172 PURE FUNCTION rs_grid_locate_rank(rs_desc, rank_in, shift) RESULT(rank_out)
173 TYPE(realspace_grid_desc_type), INTENT(IN) :: rs_desc
174 INTEGER, INTENT(IN) :: rank_in
175 INTEGER, DIMENSION(3), INTENT(IN) :: shift
176 INTEGER :: rank_out
177
178 INTEGER :: coord(3)
179
180 coord = modulo(rs_desc%rank2coord(:, rank_in) + shift, rs_desc%group_dim)
181 rank_out = rs_desc%coord2rank(coord(1), coord(2), coord(3))
182 END FUNCTION rs_grid_locate_rank
183
184! **************************************************************************************************
185!> \brief Determine the setup of real space grids - this is divided up into the
186!> creation of a descriptor and the actual grid itself (see rs_grid_create)
187!> \param desc ...
188!> \param pw_grid ...
189!> \param input_settings ...
190!> \param border_points ...
191!> \par History
192!> JGH (08-Jun-2003) : nsmax <= 0 indicates fully replicated grid
193!> Iain Bethune (05-Sep-2008) : modified cut heuristic
194!> (c) The Numerical Algorithms Group (NAG) Ltd, 2008 on behalf of the HECToR project
195!> - Create a descriptor for realspace grids with a number of border
196!> points as exactly given by the optional argument border_points.
197!> These grids are always distributed.
198!> (27.11.2013, Matthias Krack)
199!> \author JGH (18-Mar-2001)
200! **************************************************************************************************
201 SUBROUTINE rs_grid_create_descriptor(desc, pw_grid, input_settings, border_points)
202 TYPE(realspace_grid_desc_type), POINTER :: desc
203 TYPE(pw_grid_type), INTENT(INOUT), TARGET :: pw_grid
204 TYPE(realspace_grid_input_type), INTENT(IN) :: input_settings
205 INTEGER, INTENT(IN), OPTIONAL :: border_points
206
207 CHARACTER(LEN=*), PARAMETER :: routinen = 'rs_grid_create_descriptor'
208
209 INTEGER :: border_size, dir, handle, i, j, k, l, &
210 lb(2), min_npts_real, n_slices(3), &
211 n_slices_tmp(3), nmin
212 LOGICAL :: overlap
213 REAL(kind=dp) :: ratio, ratio_best, volume, volume_dist
214
215 CALL timeset(routinen, handle)
216
217 IF (PRESENT(border_points)) THEN
218 border_size = border_points
219 ELSE
220 border_size = 0
221 END IF
222
223 ALLOCATE (desc)
224
225 CALL pw_grid%para%group%sync()
226
227 desc%pw => pw_grid
228 CALL pw_grid_retain(desc%pw)
229
230 desc%dh = pw_grid%dh
231 desc%dh_inv = pw_grid%dh_inv
232 desc%orthorhombic = pw_grid%orthorhombic
233 desc%ref_count = 1
234
235 IF (pw_grid%para%mode == pw_mode_local) THEN
236 ! The corresponding group has dimension 1
237 ! All operations will be done locally
238 desc%npts = pw_grid%npts
239 desc%ngpts = product(int(desc%npts, kind=int_8))
240 desc%lb = pw_grid%bounds(1, :)
241 desc%ub = pw_grid%bounds(2, :)
242 desc%border = border_size
243 IF (border_size == 0) THEN
244 desc%perd = 1
245 ELSE
246 desc%perd = 0
247 END IF
248 desc%parallel = .false.
249 desc%distributed = .false.
250 desc%group = mp_comm_null
251 desc%group_size = 1
252 desc%group_dim = 1
253 desc%group_coor = 0
254 desc%my_pos = 0
255 ELSE
256 ! group size of desc grid
257 ! global grid dimensions are still the same
258 desc%group_size = pw_grid%para%group%num_pe
259 desc%npts = pw_grid%npts
260 desc%ngpts = product(int(desc%npts, kind=int_8))
261 desc%lb = pw_grid%bounds(1, :)
262 desc%ub = pw_grid%bounds(2, :)
263
264 ! this is the eventual border size
265 IF (border_size == 0) THEN
266 nmin = (input_settings%nsmax + 1)/2
267 nmin = max(0, nint(nmin*input_settings%halo_reduction_factor))
268 ELSE
269 ! Set explicitly the requested border size
270 nmin = border_size
271 END IF
272
273 IF (input_settings%distribution_type == rsgrid_replicated) THEN
274
275 n_slices = 1
276 IF (border_size > 0) THEN
277 CALL cp_abort(__location__, &
278 "An explicit border size > 0 is not yet working for "// &
279 "replicated realspace grids. Request DISTRIBUTION_TYPE "// &
280 "distributed for RS_GRID explicitly.")
281 END IF
282
283 ELSE
284
285 n_slices = 1
286 ratio_best = -huge(ratio_best)
287
288 ! don't allow distributions with more processors than real grid points
289 DO k = 1, min(desc%npts(3), desc%group_size)
290 DO j = 1, min(desc%npts(2), desc%group_size)
291 i = min(desc%npts(1), desc%group_size/(j*k))
292 n_slices_tmp = [i, j, k]
293
294 ! we don't match the actual number of CPUs
295 IF (product(n_slices_tmp) /= desc%group_size) cycle
296
297 ! we see if there has been a input constraint
298 ! i.e. if the layout is not -1 we need to fullfil it
299 IF (.NOT. all(pack(n_slices_tmp == input_settings%distribution_layout, &
300 [-1, -1, -1] /= input_settings%distribution_layout) &
301 )) cycle
302
303 ! We can not work with a grid that has more local than global grid points.
304 ! This can happen when a halo region wraps around and overlaps with the other halo.
305 overlap = .false.
306 DO dir = 1, 3
307 IF (n_slices_tmp(dir) > 1) THEN
308 DO l = 0, n_slices_tmp(dir) - 1
309 lb = get_limit(desc%npts(dir), n_slices_tmp(dir), l)
310 IF (lb(2) - lb(1) + 1 + 2*nmin > desc%npts(dir)) overlap = .true.
311 END DO
312 END IF
313 END DO
314 IF (overlap) cycle
315
316 ! a heuristic optimisation to reduce the memory usage
317 ! we go for the smallest local to real volume
318 ! volume of the box without the wings / volume of the box with the wings
319 ! with prefactodesc to promote less cuts in Z dimension
320 ratio = product(real(desc%npts, kind=dp)/n_slices_tmp)/ &
321 product(real(desc%npts, kind=dp)/n_slices_tmp + &
322 merge([0.0_dp, 0.0_dp, 0.0_dp], 2*[1.06_dp*nmin, 1.05_dp*nmin, 1.03_dp*nmin], n_slices_tmp == [1, 1, 1]))
323 IF (ratio > ratio_best) THEN
324 ratio_best = ratio
325 n_slices = n_slices_tmp
326 END IF
327
328 END DO
329 END DO
330
331 ! if automatic we can still decide this is a replicated grid
332 ! if the memory gain (or the gain is messages) is too small.
333 IF (input_settings%distribution_type == rsgrid_automatic) THEN
334 volume = product(real(desc%npts, kind=dp))
335 volume_dist = product(real(desc%npts, kind=dp)/n_slices + &
336 merge([0, 0, 0], 2*[nmin, nmin, nmin], n_slices == [1, 1, 1]))
337 IF (volume < volume_dist*input_settings%memory_factor) THEN
338 n_slices = 1
339 END IF
340 END IF
341
342 END IF
343
344 desc%group_dim(:) = n_slices(:)
345 CALL desc%group%from_dup(pw_grid%para%group)
346 desc%group_size = desc%group%num_pe
347 desc%my_pos = desc%group%mepos
348
349 IF (all(n_slices == 1)) THEN
350 ! CASE 1 : only one slice: we do not need overlapping regions and special
351 ! recombination of the total density
352 desc%border = border_size
353 IF (border_size == 0) THEN
354 desc%perd = 1
355 ELSE
356 desc%perd = 0
357 END IF
358 desc%distributed = .false.
359 desc%parallel = .true.
360 desc%group_coor(:) = 0
361 desc%my_virtual_pos = 0
362
363 ALLOCATE (desc%virtual2real(0:desc%group_size - 1))
364 ALLOCATE (desc%real2virtual(0:desc%group_size - 1))
365 ! Start with no reordering
366 DO i = 0, desc%group_size - 1
367 desc%virtual2real(i) = i
368 desc%real2virtual(i) = i
369 END DO
370 ELSE
371 ! CASE 2 : general case
372 ! periodicity is no longer enforced arbritary directions
373 IF (border_size == 0) THEN
374 desc%perd = 1
375 DO dir = 1, 3
376 IF (n_slices(dir) > 1) desc%perd(dir) = 0
377 END DO
378 ELSE
379 desc%perd(:) = 0
380 END IF
381 ! we keep a border of nmin points
382 desc%border = nmin
383 ! we are going parallel on the real space grid
384 desc%parallel = .true.
385 desc%distributed = .true.
386
387 ! set up global info about the distribution
388 ALLOCATE (desc%rank2coord(3, 0:desc%group_size - 1))
389 ALLOCATE (desc%coord2rank(0:desc%group_dim(1) - 1, 0:desc%group_dim(2) - 1, 0:desc%group_dim(3) - 1))
390 ALLOCATE (desc%lb_global(3, 0:desc%group_size - 1))
391 ALLOCATE (desc%ub_global(3, 0:desc%group_size - 1))
392 ALLOCATE (desc%x2coord(desc%lb(1):desc%ub(1)))
393 ALLOCATE (desc%y2coord(desc%lb(2):desc%ub(2)))
394 ALLOCATE (desc%z2coord(desc%lb(3):desc%ub(3)))
395
396 DO i = 0, desc%group_size - 1
397 ! Calculate coordinates in a row-major order (to be SMP-friendly)
398 desc%rank2coord(1, i) = i/(desc%group_dim(2)*desc%group_dim(3))
399 desc%rank2coord(2, i) = modulo(i, desc%group_dim(2)*desc%group_dim(3)) &
400 /desc%group_dim(3)
401 desc%rank2coord(3, i) = modulo(i, desc%group_dim(3))
402
403 IF (i == desc%my_pos) THEN
404 desc%group_coor = desc%rank2coord(:, i)
405 END IF
406
407 desc%coord2rank(desc%rank2coord(1, i), desc%rank2coord(2, i), desc%rank2coord(3, i)) = i
408 ! the lb_global and ub_global correspond to lb_real and ub_real of each task
409 desc%lb_global(:, i) = desc%lb
410 desc%ub_global(:, i) = desc%ub
411 DO dir = 1, 3
412 IF (desc%group_dim(dir) > 1) THEN
413 lb = get_limit(desc%npts(dir), desc%group_dim(dir), desc%rank2coord(dir, i))
414 desc%lb_global(dir, i) = lb(1) + desc%lb(dir) - 1
415 desc%ub_global(dir, i) = lb(2) + desc%lb(dir) - 1
416 END IF
417 END DO
418 END DO
419
420 ! map a grid point to a CPU coord
421 DO dir = 1, 3
422 DO l = 0, desc%group_dim(dir) - 1
423 IF (desc%group_dim(dir) > 1) THEN
424 lb = get_limit(desc%npts(dir), desc%group_dim(dir), l)
425 lb = lb + desc%lb(dir) - 1
426 ELSE
427 lb(1) = desc%lb(dir)
428 lb(2) = desc%ub(dir)
429 END IF
430 SELECT CASE (dir)
431 CASE (1)
432 desc%x2coord(lb(1):lb(2)) = l
433 CASE (2)
434 desc%y2coord(lb(1):lb(2)) = l
435 CASE (3)
436 desc%z2coord(lb(1):lb(2)) = l
437 END SELECT
438 END DO
439 END DO
440
441 ! an upper bound for the number of neighbours the border is overlapping with
442 DO dir = 1, 3
443 desc%neighbours(dir) = 0
444 IF ((n_slices(dir) > 1) .OR. (border_size > 0)) THEN
445 min_npts_real = huge(0)
446 DO l = 0, n_slices(dir) - 1
447 lb = get_limit(desc%npts(dir), n_slices(dir), l)
448 min_npts_real = min(lb(2) - lb(1) + 1, min_npts_real)
449 END DO
450 desc%neighbours(dir) = (desc%border + min_npts_real - 1)/min_npts_real
451 END IF
452 END DO
453
454 ALLOCATE (desc%virtual2real(0:desc%group_size - 1))
455 ALLOCATE (desc%real2virtual(0:desc%group_size - 1))
456 ! Start with no reordering
457 DO i = 0, desc%group_size - 1
458 desc%virtual2real(i) = i
459 desc%real2virtual(i) = i
460 END DO
461
462 desc%my_virtual_pos = desc%real2virtual(desc%my_pos)
463 desc%virtual_group_coor(:) = desc%rank2coord(:, desc%my_virtual_pos)
464
465 END IF
466 END IF
467
468 CALL timestop(handle)
469
470 END SUBROUTINE rs_grid_create_descriptor
471
472! **************************************************************************************************
473!> \brief ...
474!> \param rs ...
475!> \param desc ...
476! **************************************************************************************************
477 SUBROUTINE rs_grid_create(rs, desc)
478 TYPE(realspace_grid_type), INTENT(OUT) :: rs
479 TYPE(realspace_grid_desc_type), INTENT(INOUT), &
480 TARGET :: desc
481
482 CHARACTER(LEN=*), PARAMETER :: routinen = 'rs_grid_create'
483
484 INTEGER :: handle
485
486 CALL timeset(routinen, handle)
487
488 rs%desc => desc
489 CALL rs_grid_retain_descriptor(rs%desc)
490
491 IF (desc%pw%para%mode == pw_mode_local) THEN
492 ! The corresponding group has dimension 1
493 ! All operations will be done locally
494 rs%lb_real = desc%lb
495 rs%ub_real = desc%ub
496 rs%lb_local = rs%lb_real - desc%border*(1 - desc%perd)
497 rs%ub_local = rs%ub_real + desc%border*(1 - desc%perd)
498 rs%npts_local = rs%ub_local - rs%lb_local + 1
499 rs%ngpts_local = product(rs%npts_local)
500 END IF
501
502 IF (all(rs%desc%group_dim == 1)) THEN
503 ! CASE 1 : only one slice: we do not need overlapping regions and special
504 ! recombination of the total density
505 rs%lb_real = desc%lb
506 rs%ub_real = desc%ub
507 rs%lb_local = rs%lb_real - desc%border*(1 - desc%perd)
508 rs%ub_local = rs%ub_real + desc%border*(1 - desc%perd)
509 rs%npts_local = rs%ub_local - rs%lb_local + 1
510 rs%ngpts_local = product(rs%npts_local)
511 ELSE
512 ! CASE 2 : general case
513 ! extract some more derived quantities about the local grid
514 rs%lb_real = desc%lb_global(:, desc%my_virtual_pos)
515 rs%ub_real = desc%ub_global(:, desc%my_virtual_pos)
516 rs%lb_local = rs%lb_real - desc%border*(1 - desc%perd)
517 rs%ub_local = rs%ub_real + desc%border*(1 - desc%perd)
518 rs%npts_local = rs%ub_local - rs%lb_local + 1
519 rs%ngpts_local = product(rs%npts_local)
520 END IF
521
522 CALL offload_create_buffer(rs%ngpts_local, rs%buffer)
523 rs%r(rs%lb_local(1):rs%ub_local(1), &
524 rs%lb_local(2):rs%ub_local(2), &
525 rs%lb_local(3):rs%ub_local(3)) => rs%buffer%host_buffer
526
527 ALLOCATE (rs%px(desc%npts(1)))
528 ALLOCATE (rs%py(desc%npts(2)))
529 ALLOCATE (rs%pz(desc%npts(3)))
530
531 CALL timestop(handle)
532
533 END SUBROUTINE rs_grid_create
534
535! **************************************************************************************************
536!> \brief Defines a new ordering of ranks on this realspace grid, recalculating
537!> the data bounds and reallocating the grid. As a result, each MPI process
538!> now has a real rank (i.e., its rank in the MPI communicator from the pw grid)
539!> and a virtual rank (the rank of the process where the data now owned by this
540!> process would reside in an ordinary cartesian distribution).
541!> NB. Since the grid size required may change, the caller should be sure to release
542!> and recreate the corresponding rs_grids
543!> The desc%real2virtual and desc%virtual2real arrays can be used to map
544!> a physical rank to the 'rank' of data owned by that process and vice versa
545!> \param desc ...
546!> \param real2virtual ...
547!> \par History
548!> 04-2009 created [Iain Bethune]
549!> (c) The Numerical Algorithms Group (NAG) Ltd, 2009 on behalf of the HECToR project
550! **************************************************************************************************
551 PURE SUBROUTINE rs_grid_reorder_ranks(desc, real2virtual)
552
553 TYPE(realspace_grid_desc_type), INTENT(INOUT) :: desc
554 INTEGER, DIMENSION(:), INTENT(IN) :: real2virtual
555
556 INTEGER :: i
557
558 desc%real2virtual(:) = real2virtual
559
560 DO i = 0, desc%group_size - 1
561 desc%virtual2real(desc%real2virtual(i)) = i
562 END DO
563
564 desc%my_virtual_pos = desc%real2virtual(desc%my_pos)
565
566 IF (.NOT. all(desc%group_dim == 1)) THEN
567 desc%virtual_group_coor(:) = desc%rank2coord(:, desc%my_virtual_pos)
568 END IF
569
570 END SUBROUTINE rs_grid_reorder_ranks
571
572! **************************************************************************************************
573!> \brief Print information on grids to output
574!> \param rs ...
575!> \param iounit ...
576!> \author JGH (17-May-2007)
577! **************************************************************************************************
578 SUBROUTINE rs_grid_print(rs, iounit)
579 TYPE(realspace_grid_type), INTENT(IN) :: rs
580 INTEGER, INTENT(in) :: iounit
581
582 INTEGER :: dir, i, nn
583 REAL(kind=dp) :: pp(3)
584
585 IF (rs%desc%parallel) THEN
586 IF (iounit > 0) THEN
587 WRITE (iounit, '(/,A,T71,I10)') &
588 " RS_GRID| Information for grid number ", rs%desc%pw%id_nr
589 DO i = 1, 3
590 WRITE (iounit, '(A,I3,T30,2I8,T62,A,T71,I10)') " RS_GRID| Bounds ", &
591 i, rs%desc%lb(i), rs%desc%ub(i), "Points:", rs%desc%npts(i)
592 END DO
593 IF (.NOT. rs%desc%distributed) THEN
594 WRITE (iounit, '(A)') " RS_GRID| Real space fully replicated"
595 WRITE (iounit, '(A,T71,I10)') &
596 " RS_GRID| Group size ", rs%desc%group_dim(2)
597 ELSE
598 DO dir = 1, 3
599 IF (rs%desc%perd(dir) /= 1) THEN
600 WRITE (iounit, '(A,T71,I3,A)') &
601 " RS_GRID| Real space distribution over ", rs%desc%group_dim(dir), " groups"
602 WRITE (iounit, '(A,T71,I10)') &
603 " RS_GRID| Real space distribution along direction ", dir
604 WRITE (iounit, '(A,T71,I10)') &
605 " RS_GRID| Border size ", rs%desc%border
606 END IF
607 END DO
608 END IF
609 END IF
610 IF (rs%desc%distributed) THEN
611 DO dir = 1, 3
612 IF (rs%desc%perd(dir) /= 1) THEN
613 nn = rs%npts_local(dir)
614 CALL rs%desc%group%sum(nn)
615 pp(1) = real(nn, kind=dp)/real(product(rs%desc%group_dim), kind=dp)
616 nn = rs%npts_local(dir)
617 CALL rs%desc%group%max(nn)
618 pp(2) = real(nn, kind=dp)
619 nn = rs%npts_local(dir)
620 CALL rs%desc%group%min(nn)
621 pp(3) = real(nn, kind=dp)
622 IF (iounit > 0) THEN
623 WRITE (iounit, '(A,T48,A)') " RS_GRID| Distribution", &
624 " Average Max Min"
625 WRITE (iounit, '(A,T45,F12.1,2I12)') " RS_GRID| Planes ", &
626 pp(1), nint(pp(2)), nint(pp(3))
627 END IF
628 END IF
629 END DO
630! WRITE ( iounit, '(/)' )
631 END IF
632 ELSE
633 IF (iounit > 0) THEN
634 WRITE (iounit, '(/,A,T71,I10)') &
635 " RS_GRID| Information for grid number ", rs%desc%pw%id_nr
636 DO i = 1, 3
637 WRITE (iounit, '(A,I3,T30,2I8,T62,A,T71,I10)') " RS_GRID| Bounds ", &
638 i, rs%desc%lb(i), rs%desc%ub(i), "Points:", rs%desc%npts(i)
639 END DO
640! WRITE ( iounit, '(/)' )
641 END IF
642 END IF
643
644 END SUBROUTINE rs_grid_print
645
646! **************************************************************************************************
647!> \brief ...
648!> \param rs ...
649!> \param pw ...
650! **************************************************************************************************
651 SUBROUTINE transfer_rs2pw(rs, pw)
652 TYPE(realspace_grid_type), INTENT(IN) :: rs
653 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: pw
654
655 CHARACTER(len=*), PARAMETER :: routinen = 'transfer_rs2pw'
656
657 INTEGER :: handle, handle2, i
658
659 CALL timeset(routinen, handle2)
660 CALL timeset(routinen//"_"//trim(adjustl(cp_to_string(ceiling(pw%pw_grid%cutoff/10)*10))), handle)
661
662 IF (.NOT. ASSOCIATED(rs%desc%pw, pw%pw_grid)) THEN
663 cpabort("Different rs and pw indentifiers")
664 END IF
665
666 IF (rs%desc%distributed) THEN
667 CALL transfer_rs2pw_distributed(rs, pw)
668 ELSE IF (rs%desc%parallel) THEN
669 CALL transfer_rs2pw_replicated(rs, pw)
670 ELSE ! treat simple serial case locally
671 IF (rs%desc%border == 0) THEN
672 CALL dcopy(SIZE(rs%r), rs%r, 1, pw%array, 1)
673 ELSE
674 cpassert(lbound(pw%array, 3) == rs%lb_real(3))
675!$OMP PARALLEL DO DEFAULT(NONE) SHARED(pw,rs)
676 DO i = rs%lb_real(3), rs%ub_real(3)
677 pw%array(:, :, i) = rs%r(rs%lb_real(1):rs%ub_real(1), &
678 rs%lb_real(2):rs%ub_real(2), i)
679 END DO
680!$OMP END PARALLEL DO
681 END IF
682 END IF
683
684 CALL timestop(handle)
685 CALL timestop(handle2)
686
687 END SUBROUTINE transfer_rs2pw
688
689! **************************************************************************************************
690!> \brief ...
691!> \param rs ...
692!> \param pw ...
693! **************************************************************************************************
694 SUBROUTINE transfer_pw2rs(rs, pw)
695
696 TYPE(realspace_grid_type), INTENT(IN) :: rs
697 TYPE(pw_r3d_rs_type), INTENT(IN) :: pw
698
699 CHARACTER(len=*), PARAMETER :: routinen = 'transfer_pw2rs'
700
701 INTEGER :: handle, handle2, i, im, j, jm, k, km
702
703 CALL timeset(routinen, handle2)
704 CALL timeset(routinen//"_"//trim(adjustl(cp_to_string(ceiling(pw%pw_grid%cutoff/10)*10))), handle)
705
706 IF (.NOT. ASSOCIATED(rs%desc%pw, pw%pw_grid)) THEN
707 cpabort("Different rs and pw indentifiers")
708 END IF
709
710 IF (rs%desc%distributed) THEN
711 CALL transfer_pw2rs_distributed(rs, pw)
712 ELSE IF (rs%desc%parallel) THEN
713 CALL transfer_pw2rs_replicated(rs, pw)
714 ELSE ! treat simple serial case locally
715 IF (rs%desc%border == 0) THEN
716 CALL dcopy(SIZE(rs%r), pw%array, 1, rs%r, 1)
717 ELSE
718!$OMP PARALLEL DO DEFAULT(NONE) &
719!$OMP PRIVATE(i,im,j,jm,k,km) &
720!$OMP SHARED(pw,rs)
721 DO k = rs%lb_local(3), rs%ub_local(3)
722 IF (k < rs%lb_real(3)) THEN
723 km = k + rs%desc%npts(3)
724 ELSE IF (k > rs%ub_real(3)) THEN
725 km = k - rs%desc%npts(3)
726 ELSE
727 km = k
728 END IF
729 DO j = rs%lb_local(2), rs%ub_local(2)
730 IF (j < rs%lb_real(2)) THEN
731 jm = j + rs%desc%npts(2)
732 ELSE IF (j > rs%ub_real(2)) THEN
733 jm = j - rs%desc%npts(2)
734 ELSE
735 jm = j
736 END IF
737 DO i = rs%lb_local(1), rs%ub_local(1)
738 IF (i < rs%lb_real(1)) THEN
739 im = i + rs%desc%npts(1)
740 ELSE IF (i > rs%ub_real(1)) THEN
741 im = i - rs%desc%npts(1)
742 ELSE
743 im = i
744 END IF
745 rs%r(i, j, k) = pw%array(im, jm, km)
746 END DO
747 END DO
748 END DO
749!$OMP END PARALLEL DO
750 END IF
751 END IF
752
753 CALL timestop(handle)
754 CALL timestop(handle2)
755
756 END SUBROUTINE transfer_pw2rs
757
758! **************************************************************************************************
759!> \brief transfer from a realspace grid to a planewave grid
760!> \param rs ...
761!> \param pw ...
762! **************************************************************************************************
763 SUBROUTINE transfer_rs2pw_replicated(rs, pw)
764 TYPE(realspace_grid_type), INTENT(IN) :: rs
765 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: pw
766
767 INTEGER :: dest, ii, ip, ix, iy, iz, nma, nn, s(3), &
768 source
769 INTEGER, ALLOCATABLE, DIMENSION(:) :: rcount
770 INTEGER, DIMENSION(3) :: lb, ub
771 INTEGER, DIMENSION(:, :, :, :), POINTER :: bounds_by_rank
772 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: recvbuf, sendbuf, swaparray
773
774 ! Avoid nested component array sections: GCC 16 can generate invalid bounds checks.
775 bounds_by_rank => pw%pw_grid%para%bo
776 associate(np => pw%pw_grid%para%group%num_pe, bo => bounds_by_rank(:, :, :, 1), &
777 pbo => pw%pw_grid%bounds, group => pw%pw_grid%para%group, mepos => pw%pw_grid%para%group%mepos, &
778 grid => rs%r)
779 ALLOCATE (rcount(0:np - 1))
780 DO ip = 1, np
781 rcount(ip - 1) = product(bo(2, :, ip) - bo(1, :, ip) + 1)
782 END DO
783 nma = maxval(rcount(0:np - 1))
784 ALLOCATE (sendbuf(nma), recvbuf(nma))
785 sendbuf = 1.0e99_dp; recvbuf = 1.0e99_dp ! init mpi'ed buffers to silence warnings under valgrind
786
787 !sample peak memory
788 CALL m_memory()
789
790 dest = modulo(mepos + 1, np)
791 source = modulo(mepos - 1, np)
792 sendbuf = 0.0_dp
793
794 DO ip = 1, np
795
796 lb = pbo(1, :) + bo(1, :, modulo(mepos - ip, np) + 1) - 1
797 ub = pbo(1, :) + bo(2, :, modulo(mepos - ip, np) + 1) - 1
798 ! this loop takes about the same time as the message passing call
799 ! notice that the range of ix is only a small fraction of the first index of grid
800 ! therefore it seems faster to have the second index as the innermost loop
801 ! if this runs on many cpus
802 ! tested on itanium, pentium4, opteron, ultrasparc...
803 s = ub - lb + 1
804 DO iz = lb(3), ub(3)
805 DO ix = lb(1), ub(1)
806 ii = (iz - lb(3))*s(1)*s(2) + (ix - lb(1)) + 1
807 DO iy = lb(2), ub(2)
808 sendbuf(ii) = sendbuf(ii) + grid(ix, iy, iz)
809 ii = ii + s(1)
810 END DO
811 END DO
812 END DO
813 IF (ip == np) EXIT
814 CALL group%sendrecv(sendbuf, dest, recvbuf, source, 13)
815 CALL move_alloc(sendbuf, swaparray)
816 CALL move_alloc(recvbuf, sendbuf)
817 CALL move_alloc(swaparray, recvbuf)
818 END DO
819 nn = rcount(mepos)
820 END associate
821
822 CALL dcopy(nn, sendbuf, 1, pw%array, 1)
823
824 DEALLOCATE (rcount)
825 DEALLOCATE (sendbuf)
826 DEALLOCATE (recvbuf)
827
828 END SUBROUTINE transfer_rs2pw_replicated
829
830! **************************************************************************************************
831!> \brief transfer from a planewave grid to a realspace grid
832!> \param rs ...
833!> \param pw ...
834! **************************************************************************************************
835 SUBROUTINE transfer_pw2rs_replicated(rs, pw)
836 TYPE(realspace_grid_type), INTENT(IN) :: rs
837 TYPE(pw_r3d_rs_type), INTENT(IN) :: pw
838
839 INTEGER :: dest, i, ii, im, ip, ix, iy, iz, j, jm, &
840 k, km, nma, nn, source
841 INTEGER, ALLOCATABLE, DIMENSION(:) :: rcount
842 INTEGER, DIMENSION(3) :: lb, ub
843 INTEGER, DIMENSION(:, :, :, :), POINTER :: bounds_by_rank
844 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: recvbuf, sendbuf, swaparray
845 TYPE(mp_request_type), DIMENSION(2) :: req
846
847 ! Keep the reverse transfer on the same compiler-safe array-section path.
848 bounds_by_rank => pw%pw_grid%para%bo
849 associate(np => pw%pw_grid%para%group%num_pe, bo => bounds_by_rank(:, :, :, 1), &
850 pbo => pw%pw_grid%bounds, group => pw%pw_grid%para%group, mepos => pw%pw_grid%para%group%mepos, &
851 grid => rs%r)
852 ALLOCATE (rcount(0:np - 1))
853 DO ip = 1, np
854 rcount(ip - 1) = product(bo(2, :, ip) - bo(1, :, ip) + 1)
855 END DO
856 nma = maxval(rcount(0:np - 1))
857 ALLOCATE (sendbuf(nma), recvbuf(nma))
858 sendbuf = 1.0e99_dp; recvbuf = 1.0e99_dp ! init mpi'ed buffers to silence warnings under valgrind
859
860 !sample peak memory
861 CALL m_memory()
862
863 nn = rcount(mepos)
864 CALL dcopy(nn, pw%array, 1, sendbuf, 1)
865
866 dest = modulo(mepos + 1, np)
867 source = modulo(mepos - 1, np)
868
869 DO ip = 0, np - 1
870 ! we must shift the buffer only np-1 times around
871 IF (ip /= np - 1) THEN
872 CALL group%isendrecv(sendbuf, dest, recvbuf, source, &
873 req(1), req(2), 13)
874 END IF
875 lb = pbo(1, :) + bo(1, :, modulo(mepos - ip, np) + 1) - 1
876 ub = pbo(1, :) + bo(2, :, modulo(mepos - ip, np) + 1) - 1
877 ii = 0
878 ! this loop takes about the same time as the message passing call
879 ! If I read the code correctly then:
880 DO iz = lb(3), ub(3)
881 DO iy = lb(2), ub(2)
882 DO ix = lb(1), ub(1)
883 ii = ii + 1
884 grid(ix, iy, iz) = sendbuf(ii)
885 END DO
886 END DO
887 END DO
888 IF (ip /= np - 1) THEN
889 CALL mp_waitall(req)
890 END IF
891 CALL move_alloc(sendbuf, swaparray)
892 CALL move_alloc(recvbuf, sendbuf)
893 CALL move_alloc(swaparray, recvbuf)
894 END DO
895 IF (rs%desc%border > 0) THEN
896!$OMP PARALLEL DO DEFAULT(NONE) &
897!$OMP PRIVATE(i,im,j,jm,k,km) &
898!$OMP SHARED(rs)
899 DO k = rs%lb_local(3), rs%ub_local(3)
900 IF (k < rs%lb_real(3)) THEN
901 km = k + rs%desc%npts(3)
902 ELSE IF (k > rs%ub_real(3)) THEN
903 km = k - rs%desc%npts(3)
904 ELSE
905 km = k
906 END IF
907 DO j = rs%lb_local(2), rs%ub_local(2)
908 IF (j < rs%lb_real(2)) THEN
909 jm = j + rs%desc%npts(2)
910 ELSE IF (j > rs%ub_real(2)) THEN
911 jm = j - rs%desc%npts(2)
912 ELSE
913 jm = j
914 END IF
915 DO i = rs%lb_local(1), rs%ub_local(1)
916 IF (i < rs%lb_real(1)) THEN
917 im = i + rs%desc%npts(1)
918 ELSE IF (i > rs%ub_real(1)) THEN
919 im = i - rs%desc%npts(1)
920 ELSE
921 im = i
922 END IF
923 rs%r(i, j, k) = rs%r(im, jm, km)
924 END DO
925 END DO
926 END DO
927!$OMP END PARALLEL DO
928 END IF
929 END associate
930
931 DEALLOCATE (rcount)
932 DEALLOCATE (sendbuf)
933 DEALLOCATE (recvbuf)
934
935 END SUBROUTINE transfer_pw2rs_replicated
936
937! **************************************************************************************************
938!> \brief does the rs2pw transfer in the case where the rs grid is
939!> distributed (3D domain decomposition)
940!> \param rs ...
941!> \param pw ...
942!> \par History
943!> 12.2007 created [Matt Watkins]
944!> 9.2008 reduced amount of halo data sent [Iain Bethune]
945!> 10.2008 added non-blocking communication [Iain Bethune]
946!> 4.2009 added support for rank-reordering on the grid [Iain Bethune]
947!> 12.2009 added OMP and sparse alltoall [Iain Bethune]
948!> (c) The Numerical Algorithms Group (NAG) Ltd, 2008-2009 on behalf of the HECToR project
949!> \note
950!> the transfer is a two step procedure. For example, for the rs2pw transfer:
951!>
952!> 1) Halo-exchange in 3D so that the local part of the rs_grid contains the full data
953!> 2) an alltoall communication to redistribute the local rs_grid to the local pw_grid
954!>
955!> the halo exchange is most expensive on a large number of CPUs. Particular in this halo
956!> exchange is that the border region is rather large (e.g. 20 points) and that it might overlap
957!> with the central domain of several CPUs (i.e. next nearest neighbors)
958! **************************************************************************************************
959 SUBROUTINE transfer_rs2pw_distributed(rs, pw)
960 TYPE(realspace_grid_type), INTENT(IN) :: rs
961 TYPE(pw_r3d_rs_type), INTENT(IN) :: pw
962
963 CHARACTER(LEN=200) :: error_string
964 INTEGER :: completed, dest_down, dest_up, i, idir, j, k, lb, my_id, my_pw_rank, my_rs_rank, &
965 n_shifts, nn, num_threads, position, source_down, source_up, ub, x, y, z
966 INTEGER, ALLOCATABLE, DIMENSION(:) :: dshifts, recv_disps, recv_sizes, &
967 send_disps, send_sizes, ushifts
968 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: bounds, recv_tasks, send_tasks
969 INTEGER, DIMENSION(2) :: neighbours, pos
970 INTEGER, DIMENSION(3) :: coords, lb_recv, lb_recv_down, lb_recv_up, lb_send, lb_send_down, &
971 lb_send_up, ub_recv, ub_recv_down, ub_recv_up, ub_send, ub_send_down, ub_send_up
972 LOGICAL, DIMENSION(3) :: halo_swapped
973 REAL(kind=dp) :: pw_sum, rs_sum
974 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: recv_buf_3d_down, recv_buf_3d_up, &
975 send_buf_3d_down, send_buf_3d_up
976 TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:) :: recv_bufs, send_bufs
977 TYPE(mp_request_type), ALLOCATABLE, DIMENSION(:) :: recv_reqs, send_reqs
978 TYPE(mp_request_type), DIMENSION(4) :: req
979
980 num_threads = 1
981 my_id = 0
982
983 ! safety check, to be removed once we're absolute sure the routine is correct
984 IF (debug_this_module) THEN
985 rs_sum = accurate_sum(rs%r)*abs(det_3x3(rs%desc%dh))
986 CALL rs%desc%group%sum(rs_sum)
987 END IF
988
989 halo_swapped = .false.
990 ! We don't need to send the 'edges' of the halos that have already been sent
991 ! Halos are contiguous in memory in z-direction only, so swap these first,
992 ! and send less data in the y and x directions which are more expensive
993
994 DO idir = 3, 1, -1
995
996 IF (rs%desc%perd(idir) /= 1) THEN
997
998 ALLOCATE (dshifts(0:rs%desc%neighbours(idir)))
999 ALLOCATE (ushifts(0:rs%desc%neighbours(idir)))
1000
1001 ushifts = 0
1002 dshifts = 0
1003
1004 ! check that we don't try to send data to ourself
1005 DO n_shifts = 1, min(rs%desc%neighbours(idir), rs%desc%group_dim(idir) - 1)
1006
1007 ! need to take into account the possible varying widths of neighbouring cells
1008 ! offset_up and offset_down hold the real size of the neighbouring cells
1009 position = modulo(rs%desc%virtual_group_coor(idir) - n_shifts, rs%desc%group_dim(idir))
1010 neighbours = get_limit(rs%desc%npts(idir), rs%desc%group_dim(idir), position)
1011 dshifts(n_shifts) = dshifts(n_shifts - 1) + (neighbours(2) - neighbours(1) + 1)
1012
1013 position = modulo(rs%desc%virtual_group_coor(idir) + n_shifts, rs%desc%group_dim(idir))
1014 neighbours = get_limit(rs%desc%npts(idir), rs%desc%group_dim(idir), position)
1015 ushifts(n_shifts) = ushifts(n_shifts - 1) + (neighbours(2) - neighbours(1) + 1)
1016
1017 ! The border data has to be send/received from the neighbours
1018 ! First we calculate the source and destination processes for the shift
1019 ! We do both shifts at once to allow for more overlap of communication and buffer packing/unpacking
1020
1021 CALL cart_shift(rs, idir, -1*n_shifts, source_down, dest_down)
1022
1023 lb_send_down(:) = rs%lb_local(:)
1024 lb_recv_down(:) = rs%lb_local(:)
1025 ub_recv_down(:) = rs%ub_local(:)
1026 ub_send_down(:) = rs%ub_local(:)
1027
1028 IF (dshifts(n_shifts - 1) <= rs%desc%border) THEN
1029 ub_send_down(idir) = lb_send_down(idir) + rs%desc%border - 1 - dshifts(n_shifts - 1)
1030 lb_send_down(idir) = max(lb_send_down(idir), &
1031 lb_send_down(idir) + rs%desc%border - dshifts(n_shifts))
1032
1033 ub_recv_down(idir) = ub_recv_down(idir) - rs%desc%border
1034 lb_recv_down(idir) = max(lb_recv_down(idir) + rs%desc%border, &
1035 ub_recv_down(idir) - rs%desc%border + 1 + ushifts(n_shifts - 1))
1036 ELSE
1037 lb_send_down(idir) = 0
1038 ub_send_down(idir) = -1
1039 lb_recv_down(idir) = 0
1040 ub_recv_down(idir) = -1
1041 END IF
1042
1043 DO i = 1, 3
1044 IF (halo_swapped(i)) THEN
1045 lb_send_down(i) = rs%lb_real(i)
1046 ub_send_down(i) = rs%ub_real(i)
1047 lb_recv_down(i) = rs%lb_real(i)
1048 ub_recv_down(i) = rs%ub_real(i)
1049 END IF
1050 END DO
1051
1052 ! post the receive
1053 ALLOCATE (recv_buf_3d_down(lb_recv_down(1):ub_recv_down(1), &
1054 lb_recv_down(2):ub_recv_down(2), lb_recv_down(3):ub_recv_down(3)))
1055 CALL rs%desc%group%irecv(recv_buf_3d_down, source_down, req(1))
1056
1057 ! now allocate, pack and send the send buffer
1058 nn = product(ub_send_down - lb_send_down + 1)
1059 ALLOCATE (send_buf_3d_down(lb_send_down(1):ub_send_down(1), &
1060 lb_send_down(2):ub_send_down(2), lb_send_down(3):ub_send_down(3)))
1061
1062!$OMP PARALLEL DEFAULT(NONE), &
1063!$OMP PRIVATE(lb,ub,my_id,NUM_THREADS), &
1064!$OMP SHARED(send_buf_3d_down,rs,lb_send_down,ub_send_down)
1065!$ num_threads = MIN(omp_get_max_threads(), ub_send_down(3) - lb_send_down(3) + 1)
1066!$ my_id = omp_get_thread_num()
1067 IF (my_id < num_threads) THEN
1068 lb = lb_send_down(3) + ((ub_send_down(3) - lb_send_down(3) + 1)*my_id)/num_threads
1069 ub = lb_send_down(3) + ((ub_send_down(3) - lb_send_down(3) + 1)*(my_id + 1))/num_threads - 1
1070
1071 send_buf_3d_down(lb_send_down(1):ub_send_down(1), lb_send_down(2):ub_send_down(2), &
1072 lb:ub) = rs%r(lb_send_down(1):ub_send_down(1), &
1073 lb_send_down(2):ub_send_down(2), lb:ub)
1074 END IF
1075!$OMP END PARALLEL
1076
1077 CALL rs%desc%group%isend(send_buf_3d_down, dest_down, req(3))
1078
1079 ! Now for the other direction
1080 CALL cart_shift(rs, idir, n_shifts, source_up, dest_up)
1081
1082 lb_send_up(:) = rs%lb_local(:)
1083 lb_recv_up(:) = rs%lb_local(:)
1084 ub_recv_up(:) = rs%ub_local(:)
1085 ub_send_up(:) = rs%ub_local(:)
1086
1087 IF (ushifts(n_shifts - 1) <= rs%desc%border) THEN
1088
1089 lb_send_up(idir) = ub_send_up(idir) - rs%desc%border + 1 + ushifts(n_shifts - 1)
1090 ub_send_up(idir) = min(ub_send_up(idir), &
1091 ub_send_up(idir) - rs%desc%border + ushifts(n_shifts))
1092
1093 lb_recv_up(idir) = lb_recv_up(idir) + rs%desc%border
1094 ub_recv_up(idir) = min(ub_recv_up(idir) - rs%desc%border, &
1095 lb_recv_up(idir) + rs%desc%border - 1 - dshifts(n_shifts - 1))
1096 ELSE
1097 lb_send_up(idir) = 0
1098 ub_send_up(idir) = -1
1099 lb_recv_up(idir) = 0
1100 ub_recv_up(idir) = -1
1101 END IF
1102
1103 DO i = 1, 3
1104 IF (halo_swapped(i)) THEN
1105 lb_send_up(i) = rs%lb_real(i)
1106 ub_send_up(i) = rs%ub_real(i)
1107 lb_recv_up(i) = rs%lb_real(i)
1108 ub_recv_up(i) = rs%ub_real(i)
1109 END IF
1110 END DO
1111
1112 ! post the receive
1113 ALLOCATE (recv_buf_3d_up(lb_recv_up(1):ub_recv_up(1), &
1114 lb_recv_up(2):ub_recv_up(2), lb_recv_up(3):ub_recv_up(3)))
1115 CALL rs%desc%group%irecv(recv_buf_3d_up, source_up, req(2))
1116
1117 ! now allocate,pack and send the send buffer
1118 nn = product(ub_send_up - lb_send_up + 1)
1119 ALLOCATE (send_buf_3d_up(lb_send_up(1):ub_send_up(1), &
1120 lb_send_up(2):ub_send_up(2), lb_send_up(3):ub_send_up(3)))
1121
1122!$OMP PARALLEL DEFAULT(NONE), &
1123!$OMP PRIVATE(lb,ub,my_id,NUM_THREADS), &
1124!$OMP SHARED(send_buf_3d_up,rs,lb_send_up,ub_send_up)
1125!$ num_threads = MIN(omp_get_max_threads(), ub_send_up(3) - lb_send_up(3) + 1)
1126!$ my_id = omp_get_thread_num()
1127 IF (my_id < num_threads) THEN
1128 lb = lb_send_up(3) + ((ub_send_up(3) - lb_send_up(3) + 1)*my_id)/num_threads
1129 ub = lb_send_up(3) + ((ub_send_up(3) - lb_send_up(3) + 1)*(my_id + 1))/num_threads - 1
1130
1131 send_buf_3d_up(lb_send_up(1):ub_send_up(1), lb_send_up(2):ub_send_up(2), &
1132 lb:ub) = rs%r(lb_send_up(1):ub_send_up(1), &
1133 lb_send_up(2):ub_send_up(2), lb:ub)
1134 END IF
1135!$OMP END PARALLEL
1136
1137 CALL rs%desc%group%isend(send_buf_3d_up, dest_up, req(4))
1138
1139 ! wait for a recv to complete, then we can unpack
1140
1141 DO i = 1, 2
1142
1143 CALL mp_waitany(req(1:2), completed)
1144
1145 IF (completed == 1) THEN
1146
1147 ! only some procs may need later shifts
1148 IF (ub_recv_down(idir) >= lb_recv_down(idir)) THEN
1149 ! Sum the data in the RS Grid
1150!$OMP PARALLEL DEFAULT(NONE), &
1151!$OMP PRIVATE(lb,ub,my_id,NUM_THREADS), &
1152!$OMP SHARED(recv_buf_3d_down,rs,lb_recv_down,ub_recv_down)
1153!$ num_threads = MIN(omp_get_max_threads(), ub_recv_down(3) - lb_recv_down(3) + 1)
1154!$ my_id = omp_get_thread_num()
1155 IF (my_id < num_threads) THEN
1156 lb = lb_recv_down(3) + ((ub_recv_down(3) - lb_recv_down(3) + 1)*my_id)/num_threads
1157 ub = lb_recv_down(3) + ((ub_recv_down(3) - lb_recv_down(3) + 1)*(my_id + 1))/num_threads - 1
1158
1159 rs%r(lb_recv_down(1):ub_recv_down(1), &
1160 lb_recv_down(2):ub_recv_down(2), lb:ub) = &
1161 rs%r(lb_recv_down(1):ub_recv_down(1), &
1162 lb_recv_down(2):ub_recv_down(2), lb:ub) + &
1163 recv_buf_3d_down(:, :, lb:ub)
1164 END IF
1165!$OMP END PARALLEL
1166 END IF
1167 DEALLOCATE (recv_buf_3d_down)
1168 ELSE
1169
1170 ! only some procs may need later shifts
1171 IF (ub_recv_up(idir) >= lb_recv_up(idir)) THEN
1172 ! Sum the data in the RS Grid
1173!$OMP PARALLEL DEFAULT(NONE), &
1174!$OMP PRIVATE(lb,ub,my_id,NUM_THREADS), &
1175!$OMP SHARED(recv_buf_3d_up,rs,lb_recv_up,ub_recv_up)
1176!$ num_threads = MIN(omp_get_max_threads(), ub_recv_up(3) - lb_recv_up(3) + 1)
1177!$ my_id = omp_get_thread_num()
1178 IF (my_id < num_threads) THEN
1179 lb = lb_recv_up(3) + ((ub_recv_up(3) - lb_recv_up(3) + 1)*my_id)/num_threads
1180 ub = lb_recv_up(3) + ((ub_recv_up(3) - lb_recv_up(3) + 1)*(my_id + 1))/num_threads - 1
1181
1182 rs%r(lb_recv_up(1):ub_recv_up(1), &
1183 lb_recv_up(2):ub_recv_up(2), lb:ub) = &
1184 rs%r(lb_recv_up(1):ub_recv_up(1), &
1185 lb_recv_up(2):ub_recv_up(2), lb:ub) + &
1186 recv_buf_3d_up(:, :, lb:ub)
1187 END IF
1188!$OMP END PARALLEL
1189 END IF
1190 DEALLOCATE (recv_buf_3d_up)
1191 END IF
1192
1193 END DO
1194
1195 ! make sure the sends have completed before we deallocate
1196
1197 CALL mp_waitall(req(3:4))
1198
1199 DEALLOCATE (send_buf_3d_down)
1200 DEALLOCATE (send_buf_3d_up)
1201 END DO
1202
1203 DEALLOCATE (dshifts)
1204 DEALLOCATE (ushifts)
1205
1206 END IF
1207
1208 halo_swapped(idir) = .true.
1209
1210 END DO
1211
1212 ! This is the real redistribution
1213 ALLOCATE (bounds(0:pw%pw_grid%para%group%num_pe - 1, 1:4))
1214
1215 ! work out the pw grid points each proc holds
1216 DO i = 0, pw%pw_grid%para%group%num_pe - 1
1217 bounds(i, 1:2) = pw%pw_grid%para%bo(1:2, 1, i, 1)
1218 bounds(i, 3:4) = pw%pw_grid%para%bo(1:2, 2, i, 1)
1219 bounds(i, 1:2) = bounds(i, 1:2) - pw%pw_grid%npts(1)/2 - 1
1220 bounds(i, 3:4) = bounds(i, 3:4) - pw%pw_grid%npts(2)/2 - 1
1221 END DO
1222
1223 ALLOCATE (send_tasks(0:pw%pw_grid%para%group%num_pe - 1, 1:6))
1224 ALLOCATE (send_sizes(0:pw%pw_grid%para%group%num_pe - 1))
1225 ALLOCATE (send_disps(0:pw%pw_grid%para%group%num_pe - 1))
1226 ALLOCATE (recv_tasks(0:pw%pw_grid%para%group%num_pe - 1, 1:6))
1227 ALLOCATE (recv_sizes(0:pw%pw_grid%para%group%num_pe - 1))
1228 ALLOCATE (recv_disps(0:pw%pw_grid%para%group%num_pe - 1))
1229 send_tasks(:, 1) = 1
1230 send_tasks(:, 2) = 0
1231 send_tasks(:, 3) = 1
1232 send_tasks(:, 4) = 0
1233 send_tasks(:, 5) = 1
1234 send_tasks(:, 6) = 0
1235 send_sizes = 0
1236 recv_sizes = 0
1237
1238 my_rs_rank = rs%desc%my_pos
1239 my_pw_rank = pw%pw_grid%para%group%mepos
1240
1241 ! find the processors that should hold our data
1242 ! should be part of the rs grid type
1243 ! this is a loop over real ranks (i.e. the in-order cartesian ranks)
1244 ! do the recv and send tasks in two separate loops which will
1245 ! load balance better for OpenMP with large numbers of MPI tasks
1246
1247!$OMP PARALLEL DO DEFAULT(NONE), &
1248!$OMP PRIVATE(coords,idir,pos,lb_send,ub_send), &
1249!$OMP SHARED(rs,bounds,my_rs_rank,recv_tasks,recv_sizes)
1250 DO i = 0, rs%desc%group_size - 1
1251
1252 coords(:) = rs%desc%rank2coord(:, rs%desc%real2virtual(i))
1253 !calculate the rs grid points on each processor
1254 !coords is the part of the grid that rank i actually holds
1255 DO idir = 1, 3
1256 pos(:) = get_limit(rs%desc%npts(idir), rs%desc%group_dim(idir), coords(idir))
1257 pos(:) = pos(:) - rs%desc%npts(idir)/2 - 1
1258 lb_send(idir) = pos(1)
1259 ub_send(idir) = pos(2)
1260 END DO
1261
1262 IF (lb_send(1) > bounds(my_rs_rank, 2)) cycle
1263 IF (ub_send(1) < bounds(my_rs_rank, 1)) cycle
1264 IF (lb_send(2) > bounds(my_rs_rank, 4)) cycle
1265 IF (ub_send(2) < bounds(my_rs_rank, 3)) cycle
1266
1267 recv_tasks(i, 1) = max(lb_send(1), bounds(my_rs_rank, 1))
1268 recv_tasks(i, 2) = min(ub_send(1), bounds(my_rs_rank, 2))
1269 recv_tasks(i, 3) = max(lb_send(2), bounds(my_rs_rank, 3))
1270 recv_tasks(i, 4) = min(ub_send(2), bounds(my_rs_rank, 4))
1271 recv_tasks(i, 5) = lb_send(3)
1272 recv_tasks(i, 6) = ub_send(3)
1273 recv_sizes(i) = (recv_tasks(i, 2) - recv_tasks(i, 1) + 1)* &
1274 (recv_tasks(i, 4) - recv_tasks(i, 3) + 1)*(recv_tasks(i, 6) - recv_tasks(i, 5) + 1)
1275
1276 END DO
1277!$OMP END PARALLEL DO
1278
1279 coords(:) = rs%desc%rank2coord(:, rs%desc%real2virtual(my_rs_rank))
1280 DO idir = 1, 3
1281 pos(:) = get_limit(rs%desc%npts(idir), rs%desc%group_dim(idir), coords(idir))
1282 pos(:) = pos(:) - rs%desc%npts(idir)/2 - 1
1283 lb_send(idir) = pos(1)
1284 ub_send(idir) = pos(2)
1285 END DO
1286
1287 lb_recv(:) = lb_send(:)
1288 ub_recv(:) = ub_send(:)
1289!$OMP PARALLEL DO DEFAULT(NONE), &
1290!$OMP SHARED(pw,lb_send,ub_send,bounds,send_tasks,send_sizes)
1291 DO j = 0, pw%pw_grid%para%group%num_pe - 1
1292
1293 IF (lb_send(1) > bounds(j, 2)) cycle
1294 IF (ub_send(1) < bounds(j, 1)) cycle
1295 IF (lb_send(2) > bounds(j, 4)) cycle
1296 IF (ub_send(2) < bounds(j, 3)) cycle
1297
1298 send_tasks(j, 1) = max(lb_send(1), bounds(j, 1))
1299 send_tasks(j, 2) = min(ub_send(1), bounds(j, 2))
1300 send_tasks(j, 3) = max(lb_send(2), bounds(j, 3))
1301 send_tasks(j, 4) = min(ub_send(2), bounds(j, 4))
1302 send_tasks(j, 5) = lb_send(3)
1303 send_tasks(j, 6) = ub_send(3)
1304 send_sizes(j) = (send_tasks(j, 2) - send_tasks(j, 1) + 1)* &
1305 (send_tasks(j, 4) - send_tasks(j, 3) + 1)*(send_tasks(j, 6) - send_tasks(j, 5) + 1)
1306
1307 END DO
1308!$OMP END PARALLEL DO
1309
1310 send_disps(0) = 0
1311 recv_disps(0) = 0
1312 DO i = 1, pw%pw_grid%para%group%num_pe - 1
1313 send_disps(i) = send_disps(i - 1) + send_sizes(i - 1)
1314 recv_disps(i) = recv_disps(i - 1) + recv_sizes(i - 1)
1315 END DO
1316
1317 cpassert(sum(send_sizes) == product(ub_recv - lb_recv + 1))
1318
1319 ALLOCATE (send_bufs(0:rs%desc%group_size - 1))
1320 ALLOCATE (recv_bufs(0:rs%desc%group_size - 1))
1321
1322 DO i = 0, rs%desc%group_size - 1
1323 IF (send_sizes(i) /= 0) THEN
1324 ALLOCATE (send_bufs(i)%array(send_sizes(i)))
1325 ELSE
1326 NULLIFY (send_bufs(i)%array)
1327 END IF
1328 IF (recv_sizes(i) /= 0) THEN
1329 ALLOCATE (recv_bufs(i)%array(recv_sizes(i)))
1330 ELSE
1331 NULLIFY (recv_bufs(i)%array)
1332 END IF
1333 END DO
1334
1335 ALLOCATE (recv_reqs(0:rs%desc%group_size - 1))
1336 recv_reqs = mp_request_null
1337
1338 DO i = 0, rs%desc%group_size - 1
1339 IF (recv_sizes(i) /= 0) THEN
1340 CALL rs%desc%group%irecv(recv_bufs(i)%array, i, recv_reqs(i))
1341 END IF
1342 END DO
1343
1344 ! do packing
1345!$OMP PARALLEL DO DEFAULT(NONE), &
1346!$OMP PRIVATE(k,z,y,x), &
1347!$OMP SHARED(rs,send_tasks,send_bufs,send_disps)
1348 DO i = 0, rs%desc%group_size - 1
1349 k = 0
1350 DO z = send_tasks(i, 5), send_tasks(i, 6)
1351 DO y = send_tasks(i, 3), send_tasks(i, 4)
1352 DO x = send_tasks(i, 1), send_tasks(i, 2)
1353 k = k + 1
1354 send_bufs(i)%array(k) = rs%r(x, y, z)
1355 END DO
1356 END DO
1357 END DO
1358 END DO
1359!$OMP END PARALLEL DO
1360
1361 ALLOCATE (send_reqs(0:rs%desc%group_size - 1))
1362 send_reqs = mp_request_null
1363
1364 DO i = 0, rs%desc%group_size - 1
1365 IF (send_sizes(i) /= 0) THEN
1366 CALL rs%desc%group%isend(send_bufs(i)%array, i, send_reqs(i))
1367 END IF
1368 END DO
1369
1370 ! do unpacking
1371 ! no OMP here so we can unpack each message as it arrives
1372 DO i = 0, rs%desc%group_size - 1
1373 IF (recv_sizes(i) == 0) cycle
1374
1375 CALL mp_waitany(recv_reqs, completed)
1376 k = 0
1377 DO z = recv_tasks(completed - 1, 5), recv_tasks(completed - 1, 6)
1378 DO y = recv_tasks(completed - 1, 3), recv_tasks(completed - 1, 4)
1379 DO x = recv_tasks(completed - 1, 1), recv_tasks(completed - 1, 2)
1380 k = k + 1
1381 pw%array(x, y, z) = recv_bufs(completed - 1)%array(k)
1382 END DO
1383 END DO
1384 END DO
1385 END DO
1386
1387 CALL mp_waitall(send_reqs)
1388
1389 DEALLOCATE (recv_reqs)
1390 DEALLOCATE (send_reqs)
1391
1392 DO i = 0, rs%desc%group_size - 1
1393 IF (ASSOCIATED(send_bufs(i)%array)) THEN
1394 DEALLOCATE (send_bufs(i)%array)
1395 END IF
1396 IF (ASSOCIATED(recv_bufs(i)%array)) THEN
1397 DEALLOCATE (recv_bufs(i)%array)
1398 END IF
1399 END DO
1400
1401 DEALLOCATE (send_bufs)
1402 DEALLOCATE (recv_bufs)
1403 DEALLOCATE (send_tasks)
1404 DEALLOCATE (send_sizes)
1405 DEALLOCATE (send_disps)
1406 DEALLOCATE (recv_tasks)
1407 DEALLOCATE (recv_sizes)
1408 DEALLOCATE (recv_disps)
1409
1410 IF (debug_this_module) THEN
1411 ! safety check, to be removed once we're absolute sure the routine is correct
1412 pw_sum = pw_integrate_function(pw)
1413 IF (abs(pw_sum - rs_sum)/max(1.0_dp, abs(pw_sum), abs(rs_sum)) > epsilon(rs_sum)*1000) THEN
1414 WRITE (error_string, '(A,6(1X,I4.4),3F25.16)') "rs_pw_transfer_distributed", &
1415 rs%desc%npts, rs%desc%group_dim, pw_sum, rs_sum, abs(pw_sum - rs_sum)
1416 CALL cp_abort(__location__, &
1417 error_string//" Please report this bug ... quick workaround: use "// &
1418 "DISTRIBUTION_TYPE REPLICATED")
1419 END IF
1420 END IF
1421
1422 END SUBROUTINE transfer_rs2pw_distributed
1423
1424! **************************************************************************************************
1425!> \brief does the pw2rs transfer in the case where the rs grid is
1426!> distributed (3D domain decomposition)
1427!> \param rs ...
1428!> \param pw ...
1429!> \par History
1430!> 12.2007 created [Matt Watkins]
1431!> 9.2008 reduced amount of halo data sent [Iain Bethune]
1432!> 10.2008 added non-blocking communication [Iain Bethune]
1433!> 4.2009 added support for rank-reordering on the grid [Iain Bethune]
1434!> 12.2009 added OMP and sparse alltoall [Iain Bethune]
1435!> (c) The Numerical Algorithms Group (NAG) Ltd, 2008-2009 on behalf of the HECToR project
1436!> \note
1437!> the transfer is a two step procedure. For example, for the rs2pw transfer:
1438!>
1439!> 1) Halo-exchange in 3D so that the local part of the rs_grid contains the full data
1440!> 2) an alltoall communication to redistribute the local rs_grid to the local pw_grid
1441!>
1442!> the halo exchange is most expensive on a large number of CPUs. Particular in this halo
1443!> exchange is that the border region is rather large (e.g. 20 points) and that it might overlap
1444!> with the central domain of several CPUs (i.e. next nearest neighbors)
1445! **************************************************************************************************
1446 SUBROUTINE transfer_pw2rs_distributed(rs, pw)
1447 TYPE(realspace_grid_type), INTENT(IN) :: rs
1448 TYPE(pw_r3d_rs_type), INTENT(IN) :: pw
1449
1450 INTEGER :: completed, dest_down, dest_up, i, idir, j, k, lb, my_id, my_pw_rank, my_rs_rank, &
1451 n_shifts, nn, num_threads, position, source_down, source_up, ub, x, y, z
1452 INTEGER, ALLOCATABLE, DIMENSION(:) :: dshifts, recv_disps, recv_sizes, &
1453 send_disps, send_sizes, ushifts
1454 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: bounds, recv_tasks, send_tasks
1455 INTEGER, DIMENSION(2) :: neighbours, pos
1456 INTEGER, DIMENSION(3) :: coords, lb_recv, lb_recv_down, lb_recv_up, lb_send, lb_send_down, &
1457 lb_send_up, ub_recv, ub_recv_down, ub_recv_up, ub_send, ub_send_down, ub_send_up
1458 LOGICAL, DIMENSION(3) :: halo_swapped
1459 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: recv_buf_3d_down, recv_buf_3d_up, &
1460 send_buf_3d_down, send_buf_3d_up
1461 TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:) :: recv_bufs, send_bufs
1462 TYPE(mp_request_type), ALLOCATABLE, DIMENSION(:) :: recv_reqs, send_reqs
1463 TYPE(mp_request_type), DIMENSION(4) :: req
1464
1465 num_threads = 1
1466 my_id = 0
1467
1468 CALL rs_grid_zero(rs)
1469
1470 ! This is the real redistribution
1471
1472 ALLOCATE (bounds(0:pw%pw_grid%para%group%num_pe - 1, 1:4))
1473
1474 DO i = 0, pw%pw_grid%para%group%num_pe - 1
1475 bounds(i, 1:2) = pw%pw_grid%para%bo(1:2, 1, i, 1)
1476 bounds(i, 3:4) = pw%pw_grid%para%bo(1:2, 2, i, 1)
1477 bounds(i, 1:2) = bounds(i, 1:2) - pw%pw_grid%npts(1)/2 - 1
1478 bounds(i, 3:4) = bounds(i, 3:4) - pw%pw_grid%npts(2)/2 - 1
1479 END DO
1480
1481 ALLOCATE (send_tasks(0:pw%pw_grid%para%group%num_pe - 1, 1:6))
1482 ALLOCATE (send_sizes(0:pw%pw_grid%para%group%num_pe - 1))
1483 ALLOCATE (send_disps(0:pw%pw_grid%para%group%num_pe - 1))
1484 ALLOCATE (recv_tasks(0:pw%pw_grid%para%group%num_pe - 1, 1:6))
1485 ALLOCATE (recv_sizes(0:pw%pw_grid%para%group%num_pe - 1))
1486 ALLOCATE (recv_disps(0:pw%pw_grid%para%group%num_pe - 1))
1487
1488 send_tasks = 0
1489 send_tasks(:, 1) = 1
1490 send_tasks(:, 2) = 0
1491 send_tasks(:, 3) = 1
1492 send_tasks(:, 4) = 0
1493 send_tasks(:, 5) = 1
1494 send_tasks(:, 6) = 0
1495 send_sizes = 0
1496
1497 recv_tasks = 0
1498 recv_tasks(:, 1) = 1
1499 recv_tasks(:, 2) = 0
1500 send_tasks(:, 3) = 1
1501 send_tasks(:, 4) = 0
1502 send_tasks(:, 5) = 1
1503 send_tasks(:, 6) = 0
1504 recv_sizes = 0
1505
1506 my_rs_rank = rs%desc%my_pos
1507 my_pw_rank = pw%pw_grid%para%group%mepos
1508
1509 ! find the processors that should hold our data
1510 ! should be part of the rs grid type
1511 ! this is a loop over real ranks (i.e. the in-order cartesian ranks)
1512 ! do the recv and send tasks in two separate loops which will
1513 ! load balance better for OpenMP with large numbers of MPI tasks
1514
1515 ! this is the reverse of rs2pw: what were the sends are now the recvs
1516
1517!$OMP PARALLEL DO DEFAULT(NONE), &
1518!$OMP PRIVATE(coords,idir,pos,lb_send,ub_send), &
1519!$OMP SHARED(rs,bounds,my_rs_rank,send_tasks,send_sizes,pw)
1520 DO i = 0, pw%pw_grid%para%group%num_pe - 1
1521
1522 coords(:) = rs%desc%rank2coord(:, rs%desc%real2virtual(i))
1523 !calculate the real rs grid points on each processor
1524 !coords is the part of the grid that rank i actually holds
1525 DO idir = 1, 3
1526 pos(:) = get_limit(rs%desc%npts(idir), rs%desc%group_dim(idir), coords(idir))
1527 pos(:) = pos(:) - rs%desc%npts(idir)/2 - 1
1528 lb_send(idir) = pos(1)
1529 ub_send(idir) = pos(2)
1530 END DO
1531
1532 IF (ub_send(1) < bounds(my_rs_rank, 1)) cycle
1533 IF (lb_send(1) > bounds(my_rs_rank, 2)) cycle
1534 IF (ub_send(2) < bounds(my_rs_rank, 3)) cycle
1535 IF (lb_send(2) > bounds(my_rs_rank, 4)) cycle
1536
1537 send_tasks(i, 1) = max(lb_send(1), bounds(my_rs_rank, 1))
1538 send_tasks(i, 2) = min(ub_send(1), bounds(my_rs_rank, 2))
1539 send_tasks(i, 3) = max(lb_send(2), bounds(my_rs_rank, 3))
1540 send_tasks(i, 4) = min(ub_send(2), bounds(my_rs_rank, 4))
1541 send_tasks(i, 5) = lb_send(3)
1542 send_tasks(i, 6) = ub_send(3)
1543 send_sizes(i) = (send_tasks(i, 2) - send_tasks(i, 1) + 1)* &
1544 (send_tasks(i, 4) - send_tasks(i, 3) + 1)*(send_tasks(i, 6) - send_tasks(i, 5) + 1)
1545
1546 END DO
1547!$OMP END PARALLEL DO
1548
1549 coords(:) = rs%desc%rank2coord(:, rs%desc%real2virtual(my_rs_rank))
1550 DO idir = 1, 3
1551 pos(:) = get_limit(rs%desc%npts(idir), rs%desc%group_dim(idir), coords(idir))
1552 pos(:) = pos(:) - rs%desc%npts(idir)/2 - 1
1553 lb_send(idir) = pos(1)
1554 ub_send(idir) = pos(2)
1555 END DO
1556
1557 lb_recv(:) = lb_send(:)
1558 ub_recv(:) = ub_send(:)
1559
1560!$OMP PARALLEL DO DEFAULT(NONE), &
1561!$OMP SHARED(pw,lb_send,ub_send,bounds,recv_tasks,recv_sizes)
1562 DO j = 0, pw%pw_grid%para%group%num_pe - 1
1563
1564 IF (ub_send(1) < bounds(j, 1)) cycle
1565 IF (lb_send(1) > bounds(j, 2)) cycle
1566 IF (ub_send(2) < bounds(j, 3)) cycle
1567 IF (lb_send(2) > bounds(j, 4)) cycle
1568
1569 recv_tasks(j, 1) = max(lb_send(1), bounds(j, 1))
1570 recv_tasks(j, 2) = min(ub_send(1), bounds(j, 2))
1571 recv_tasks(j, 3) = max(lb_send(2), bounds(j, 3))
1572 recv_tasks(j, 4) = min(ub_send(2), bounds(j, 4))
1573 recv_tasks(j, 5) = lb_send(3)
1574 recv_tasks(j, 6) = ub_send(3)
1575 recv_sizes(j) = (recv_tasks(j, 2) - recv_tasks(j, 1) + 1)* &
1576 (recv_tasks(j, 4) - recv_tasks(j, 3) + 1)*(recv_tasks(j, 6) - recv_tasks(j, 5) + 1)
1577
1578 END DO
1579!$OMP END PARALLEL DO
1580
1581 send_disps(0) = 0
1582 recv_disps(0) = 0
1583 DO i = 1, pw%pw_grid%para%group%num_pe - 1
1584 send_disps(i) = send_disps(i - 1) + send_sizes(i - 1)
1585 recv_disps(i) = recv_disps(i - 1) + recv_sizes(i - 1)
1586 END DO
1587
1588 cpassert(sum(recv_sizes) == product(ub_recv - lb_recv + 1))
1589
1590 ALLOCATE (send_bufs(0:rs%desc%group_size - 1))
1591 ALLOCATE (recv_bufs(0:rs%desc%group_size - 1))
1592
1593 DO i = 0, rs%desc%group_size - 1
1594 IF (send_sizes(i) /= 0) THEN
1595 ALLOCATE (send_bufs(i)%array(send_sizes(i)))
1596 ELSE
1597 NULLIFY (send_bufs(i)%array)
1598 END IF
1599 IF (recv_sizes(i) /= 0) THEN
1600 ALLOCATE (recv_bufs(i)%array(recv_sizes(i)))
1601 ELSE
1602 NULLIFY (recv_bufs(i)%array)
1603 END IF
1604 END DO
1605
1606 ALLOCATE (recv_reqs(0:rs%desc%group_size - 1))
1607 recv_reqs = mp_request_null
1608
1609 DO i = 0, rs%desc%group_size - 1
1610 IF (recv_sizes(i) /= 0) THEN
1611 CALL rs%desc%group%irecv(recv_bufs(i)%array, i, recv_reqs(i))
1612 END IF
1613 END DO
1614
1615 ! do packing
1616!$OMP PARALLEL DO DEFAULT(NONE), &
1617!$OMP PRIVATE(k,z,y,x), &
1618!$OMP SHARED(pw,rs,send_tasks,send_bufs,send_disps)
1619 DO i = 0, rs%desc%group_size - 1
1620 k = 0
1621 DO z = send_tasks(i, 5), send_tasks(i, 6)
1622 DO y = send_tasks(i, 3), send_tasks(i, 4)
1623 DO x = send_tasks(i, 1), send_tasks(i, 2)
1624 k = k + 1
1625 send_bufs(i)%array(k) = pw%array(x, y, z)
1626 END DO
1627 END DO
1628 END DO
1629 END DO
1630!$OMP END PARALLEL DO
1631
1632 ALLOCATE (send_reqs(0:rs%desc%group_size - 1))
1633 send_reqs = mp_request_null
1634
1635 DO i = 0, rs%desc%group_size - 1
1636 IF (send_sizes(i) /= 0) THEN
1637 CALL rs%desc%group%isend(send_bufs(i)%array, i, send_reqs(i))
1638 END IF
1639 END DO
1640
1641 ! do unpacking
1642 ! no OMP here so we can unpack each message as it arrives
1643
1644 DO i = 0, rs%desc%group_size - 1
1645 IF (recv_sizes(i) == 0) cycle
1646
1647 CALL mp_waitany(recv_reqs, completed)
1648 k = 0
1649 DO z = recv_tasks(completed - 1, 5), recv_tasks(completed - 1, 6)
1650 DO y = recv_tasks(completed - 1, 3), recv_tasks(completed - 1, 4)
1651 DO x = recv_tasks(completed - 1, 1), recv_tasks(completed - 1, 2)
1652 k = k + 1
1653 rs%r(x, y, z) = recv_bufs(completed - 1)%array(k)
1654 END DO
1655 END DO
1656 END DO
1657 END DO
1658
1659 CALL mp_waitall(send_reqs)
1660
1661 DEALLOCATE (recv_reqs)
1662 DEALLOCATE (send_reqs)
1663
1664 DO i = 0, rs%desc%group_size - 1
1665 IF (ASSOCIATED(send_bufs(i)%array)) THEN
1666 DEALLOCATE (send_bufs(i)%array)
1667 END IF
1668 IF (ASSOCIATED(recv_bufs(i)%array)) THEN
1669 DEALLOCATE (recv_bufs(i)%array)
1670 END IF
1671 END DO
1672
1673 DEALLOCATE (send_bufs)
1674 DEALLOCATE (recv_bufs)
1675 DEALLOCATE (send_tasks)
1676 DEALLOCATE (send_sizes)
1677 DEALLOCATE (send_disps)
1678 DEALLOCATE (recv_tasks)
1679 DEALLOCATE (recv_sizes)
1680 DEALLOCATE (recv_disps)
1681
1682 ! now pass wings around
1683 halo_swapped = .false.
1684
1685 DO idir = 1, 3
1686
1687 IF (rs%desc%perd(idir) /= 1) THEN
1688
1689 ALLOCATE (dshifts(0:rs%desc%neighbours(idir)))
1690 ALLOCATE (ushifts(0:rs%desc%neighbours(idir)))
1691 ushifts = 0
1692 dshifts = 0
1693
1694 DO n_shifts = 1, rs%desc%neighbours(idir)
1695
1696 ! need to take into account the possible varying widths of neighbouring cells
1697 ! ushifts and dshifts hold the real size of the neighbouring cells
1698
1699 position = modulo(rs%desc%virtual_group_coor(idir) - n_shifts, rs%desc%group_dim(idir))
1700 neighbours = get_limit(rs%desc%npts(idir), rs%desc%group_dim(idir), position)
1701 dshifts(n_shifts) = dshifts(n_shifts - 1) + (neighbours(2) - neighbours(1) + 1)
1702
1703 position = modulo(rs%desc%virtual_group_coor(idir) + n_shifts, rs%desc%group_dim(idir))
1704 neighbours = get_limit(rs%desc%npts(idir), rs%desc%group_dim(idir), position)
1705 ushifts(n_shifts) = ushifts(n_shifts - 1) + (neighbours(2) - neighbours(1) + 1)
1706
1707 ! The border data has to be send/received from the neighbors
1708 ! First we calculate the source and destination processes for the shift
1709 ! The first shift is "downwards"
1710
1711 CALL cart_shift(rs, idir, -1*n_shifts, source_down, dest_down)
1712
1713 lb_send_down(:) = rs%lb_local(:)
1714 ub_send_down(:) = rs%ub_local(:)
1715 lb_recv_down(:) = rs%lb_local(:)
1716 ub_recv_down(:) = rs%ub_local(:)
1717
1718 IF (dshifts(n_shifts - 1) <= rs%desc%border) THEN
1719 lb_send_down(idir) = lb_send_down(idir) + rs%desc%border
1720 ub_send_down(idir) = min(ub_send_down(idir) - rs%desc%border, &
1721 lb_send_down(idir) + rs%desc%border - 1 - dshifts(n_shifts - 1))
1722
1723 lb_recv_down(idir) = ub_recv_down(idir) - rs%desc%border + 1 + ushifts(n_shifts - 1)
1724 ub_recv_down(idir) = min(ub_recv_down(idir), &
1725 ub_recv_down(idir) - rs%desc%border + ushifts(n_shifts))
1726 ELSE
1727 lb_send_down(idir) = 0
1728 ub_send_down(idir) = -1
1729 lb_recv_down(idir) = 0
1730 ub_recv_down(idir) = -1
1731 END IF
1732
1733 DO i = 1, 3
1734 IF (.NOT. (halo_swapped(i) .OR. i == idir)) THEN
1735 lb_send_down(i) = rs%lb_real(i)
1736 ub_send_down(i) = rs%ub_real(i)
1737 lb_recv_down(i) = rs%lb_real(i)
1738 ub_recv_down(i) = rs%ub_real(i)
1739 END IF
1740 END DO
1741
1742 ! allocate the recv buffer
1743 nn = product(ub_recv_down - lb_recv_down + 1)
1744 ALLOCATE (recv_buf_3d_down(lb_recv_down(1):ub_recv_down(1), &
1745 lb_recv_down(2):ub_recv_down(2), lb_recv_down(3):ub_recv_down(3)))
1746
1747 ! recv buffer is now ready, so post the receive
1748 CALL rs%desc%group%irecv(recv_buf_3d_down, source_down, req(1))
1749
1750 ! now allocate,pack and send the send buffer
1751 nn = product(ub_send_down - lb_send_down + 1)
1752 ALLOCATE (send_buf_3d_down(lb_send_down(1):ub_send_down(1), &
1753 lb_send_down(2):ub_send_down(2), lb_send_down(3):ub_send_down(3)))
1754
1755!$OMP PARALLEL DEFAULT(NONE), &
1756!$OMP PRIVATE(lb,ub,my_id,NUM_THREADS), &
1757!$OMP SHARED(send_buf_3d_down,rs,lb_send_down,ub_send_down)
1758!$ num_threads = MIN(omp_get_max_threads(), ub_send_down(3) - lb_send_down(3) + 1)
1759!$ my_id = omp_get_thread_num()
1760 IF (my_id < num_threads) THEN
1761 lb = lb_send_down(3) + ((ub_send_down(3) - lb_send_down(3) + 1)*my_id)/num_threads
1762 ub = lb_send_down(3) + ((ub_send_down(3) - lb_send_down(3) + 1)*(my_id + 1))/num_threads - 1
1763
1764 send_buf_3d_down(lb_send_down(1):ub_send_down(1), lb_send_down(2):ub_send_down(2), &
1765 lb:ub) = rs%r(lb_send_down(1):ub_send_down(1), &
1766 lb_send_down(2):ub_send_down(2), lb:ub)
1767 END IF
1768!$OMP END PARALLEL
1769
1770 CALL rs%desc%group%isend(send_buf_3d_down, dest_down, req(3))
1771
1772 ! Now for the other direction
1773
1774 CALL cart_shift(rs, idir, n_shifts, source_up, dest_up)
1775
1776 lb_send_up(:) = rs%lb_local(:)
1777 ub_send_up(:) = rs%ub_local(:)
1778 lb_recv_up(:) = rs%lb_local(:)
1779 ub_recv_up(:) = rs%ub_local(:)
1780
1781 IF (ushifts(n_shifts - 1) <= rs%desc%border) THEN
1782 ub_send_up(idir) = ub_send_up(idir) - rs%desc%border
1783 lb_send_up(idir) = max(lb_send_up(idir) + rs%desc%border, &
1784 ub_send_up(idir) - rs%desc%border + 1 + ushifts(n_shifts - 1))
1785
1786 ub_recv_up(idir) = lb_recv_up(idir) + rs%desc%border - 1 - dshifts(n_shifts - 1)
1787 lb_recv_up(idir) = max(lb_recv_up(idir), &
1788 lb_recv_up(idir) + rs%desc%border - dshifts(n_shifts))
1789 ELSE
1790 lb_send_up(idir) = 0
1791 ub_send_up(idir) = -1
1792 lb_recv_up(idir) = 0
1793 ub_recv_up(idir) = -1
1794 END IF
1795
1796 DO i = 1, 3
1797 IF (.NOT. (halo_swapped(i) .OR. i == idir)) THEN
1798 lb_send_up(i) = rs%lb_real(i)
1799 ub_send_up(i) = rs%ub_real(i)
1800 lb_recv_up(i) = rs%lb_real(i)
1801 ub_recv_up(i) = rs%ub_real(i)
1802 END IF
1803 END DO
1804
1805 ! allocate the recv buffer
1806 nn = product(ub_recv_up - lb_recv_up + 1)
1807 ALLOCATE (recv_buf_3d_up(lb_recv_up(1):ub_recv_up(1), &
1808 lb_recv_up(2):ub_recv_up(2), lb_recv_up(3):ub_recv_up(3)))
1809
1810 ! recv buffer is now ready, so post the receive
1811
1812 CALL rs%desc%group%irecv(recv_buf_3d_up, source_up, req(2))
1813
1814 ! now allocate,pack and send the send buffer
1815 nn = product(ub_send_up - lb_send_up + 1)
1816 ALLOCATE (send_buf_3d_up(lb_send_up(1):ub_send_up(1), &
1817 lb_send_up(2):ub_send_up(2), lb_send_up(3):ub_send_up(3)))
1818
1819!$OMP PARALLEL DEFAULT(NONE), &
1820!$OMP PRIVATE(lb,ub,my_id,NUM_THREADS), &
1821!$OMP SHARED(send_buf_3d_up,rs,lb_send_up,ub_send_up)
1822!$ num_threads = MIN(omp_get_max_threads(), ub_send_up(3) - lb_send_up(3) + 1)
1823!$ my_id = omp_get_thread_num()
1824 IF (my_id < num_threads) THEN
1825 lb = lb_send_up(3) + ((ub_send_up(3) - lb_send_up(3) + 1)*my_id)/num_threads
1826 ub = lb_send_up(3) + ((ub_send_up(3) - lb_send_up(3) + 1)*(my_id + 1))/num_threads - 1
1827
1828 send_buf_3d_up(lb_send_up(1):ub_send_up(1), lb_send_up(2):ub_send_up(2), &
1829 lb:ub) = rs%r(lb_send_up(1):ub_send_up(1), &
1830 lb_send_up(2):ub_send_up(2), lb:ub)
1831 END IF
1832!$OMP END PARALLEL
1833
1834 CALL rs%desc%group%isend(send_buf_3d_up, dest_up, req(4))
1835
1836 ! wait for a recv to complete, then we can unpack
1837
1838 DO i = 1, 2
1839
1840 CALL mp_waitany(req(1:2), completed)
1841
1842 IF (completed == 1) THEN
1843
1844 ! only some procs may need later shifts
1845 IF (ub_recv_down(idir) >= lb_recv_down(idir)) THEN
1846
1847 ! Add the data to the RS Grid
1848!$OMP PARALLEL DEFAULT(NONE), &
1849!$OMP PRIVATE(lb,ub,my_id,NUM_THREADS), &
1850!$OMP SHARED(recv_buf_3d_down,rs,lb_recv_down,ub_recv_down)
1851!$ num_threads = MIN(omp_get_max_threads(), ub_recv_down(3) - lb_recv_down(3) + 1)
1852!$ my_id = omp_get_thread_num()
1853 IF (my_id < num_threads) THEN
1854 lb = lb_recv_down(3) + ((ub_recv_down(3) - lb_recv_down(3) + 1)*my_id)/num_threads
1855 ub = lb_recv_down(3) + ((ub_recv_down(3) - lb_recv_down(3) + 1)*(my_id + 1))/num_threads - 1
1856
1857 rs%r(lb_recv_down(1):ub_recv_down(1), lb_recv_down(2):ub_recv_down(2), &
1858 lb:ub) = recv_buf_3d_down(:, :, lb:ub)
1859 END IF
1860!$OMP END PARALLEL
1861 END IF
1862
1863 DEALLOCATE (recv_buf_3d_down)
1864 ELSE
1865
1866 ! only some procs may need later shifts
1867 IF (ub_recv_up(idir) >= lb_recv_up(idir)) THEN
1868
1869 ! Add the data to the RS Grid
1870!$OMP PARALLEL DEFAULT(NONE), &
1871!$OMP PRIVATE(lb,ub,my_id,NUM_THREADS), &
1872!$OMP SHARED(recv_buf_3d_up,rs,lb_recv_up,ub_recv_up)
1873!$ num_threads = MIN(omp_get_max_threads(), ub_recv_up(3) - lb_recv_up(3) + 1)
1874!$ my_id = omp_get_thread_num()
1875 IF (my_id < num_threads) THEN
1876 lb = lb_recv_up(3) + ((ub_recv_up(3) - lb_recv_up(3) + 1)*my_id)/num_threads
1877 ub = lb_recv_up(3) + ((ub_recv_up(3) - lb_recv_up(3) + 1)*(my_id + 1))/num_threads - 1
1878
1879 rs%r(lb_recv_up(1):ub_recv_up(1), lb_recv_up(2):ub_recv_up(2), &
1880 lb:ub) = recv_buf_3d_up(:, :, lb:ub)
1881 END IF
1882!$OMP END PARALLEL
1883 END IF
1884
1885 DEALLOCATE (recv_buf_3d_up)
1886 END IF
1887 END DO
1888
1889 CALL mp_waitall(req(3:4))
1890
1891 DEALLOCATE (send_buf_3d_down)
1892 DEALLOCATE (send_buf_3d_up)
1893 END DO
1894
1895 DEALLOCATE (ushifts)
1896 DEALLOCATE (dshifts)
1897 END IF
1898
1899 halo_swapped(idir) = .true.
1900
1901 END DO
1902
1903 END SUBROUTINE transfer_pw2rs_distributed
1904
1905! **************************************************************************************************
1906!> \brief Initialize grid to zero
1907!> \param rs ...
1908!> \par History
1909!> none
1910!> \author JGH (23-Mar-2002)
1911! **************************************************************************************************
1912 SUBROUTINE rs_grid_zero(rs)
1913
1914 TYPE(realspace_grid_type), INTENT(IN) :: rs
1915
1916 CHARACTER(len=*), PARAMETER :: routinen = 'rs_grid_zero'
1917
1918 INTEGER :: handle, i, j, k, l(3), u(3)
1919
1920 CALL timeset(routinen, handle)
1921 l(1) = lbound(rs%r, 1); l(2) = lbound(rs%r, 2); l(3) = lbound(rs%r, 3)
1922 u(1) = ubound(rs%r, 1); u(2) = ubound(rs%r, 2); u(3) = ubound(rs%r, 3)
1923!$OMP PARALLEL DO DEFAULT(NONE) COLLAPSE(3) &
1924!$OMP PRIVATE(i,j,k) &
1925!$OMP SHARED(rs,l,u)
1926 DO k = l(3), u(3)
1927 DO j = l(2), u(2)
1928 DO i = l(1), u(1)
1929 rs%r(i, j, k) = 0.0_dp
1930 END DO
1931 END DO
1932 END DO
1933!$OMP END PARALLEL DO
1934 CALL timestop(handle)
1935
1936 END SUBROUTINE rs_grid_zero
1937
1938! **************************************************************************************************
1939!> \brief rs1(i) = rs1(i) + rs2(i)*rs3(i)
1940!> \param rs1 ...
1941!> \param rs2 ...
1942!> \param rs3 ...
1943!> \param scalar ...
1944!> \par History
1945!> none
1946!> \author
1947! **************************************************************************************************
1948 SUBROUTINE rs_grid_mult_and_add(rs1, rs2, rs3, scalar)
1949
1950 TYPE(realspace_grid_type), INTENT(IN) :: rs1, rs2, rs3
1951 REAL(dp), INTENT(IN) :: scalar
1952
1953 CHARACTER(len=*), PARAMETER :: routinen = 'rs_grid_mult_and_add'
1954
1955 INTEGER :: handle, i, j, k, l(3), u(3)
1956
1957!-----------------------------------------------------------------------------!
1958
1959 CALL timeset(routinen, handle)
1960 IF (scalar /= 0.0_dp) THEN
1961 l(1) = lbound(rs1%r, 1); l(2) = lbound(rs1%r, 2); l(3) = lbound(rs1%r, 3)
1962 u(1) = ubound(rs1%r, 1); u(2) = ubound(rs1%r, 2); u(3) = ubound(rs1%r, 3)
1963!$OMP PARALLEL DO DEFAULT(NONE) COLLAPSE(3) &
1964!$OMP PRIVATE(i,j,k) &
1965!$OMP SHARED(rs1,rs2,rs3,scalar,l,u)
1966 DO k = l(3), u(3)
1967 DO j = l(2), u(2)
1968 DO i = l(1), u(1)
1969 rs1%r(i, j, k) = rs1%r(i, j, k) + scalar*rs2%r(i, j, k)*rs3%r(i, j, k)
1970 END DO
1971 END DO
1972 END DO
1973!$OMP END PARALLEL DO
1974 END IF
1975 CALL timestop(handle)
1976 END SUBROUTINE rs_grid_mult_and_add
1977
1978! **************************************************************************************************
1979!> \brief Set box matrix info for real space grid
1980!> This is needed for variable cell simulations
1981!> \param pw_grid ...
1982!> \param rs ...
1983!> \par History
1984!> none
1985!> \author JGH (15-May-2007)
1986! **************************************************************************************************
1987 SUBROUTINE rs_grid_set_box(pw_grid, rs)
1988
1989 TYPE(pw_grid_type), INTENT(IN), TARGET :: pw_grid
1990 TYPE(realspace_grid_type), INTENT(IN) :: rs
1991
1992 cpassert(ASSOCIATED(rs%desc%pw, pw_grid))
1993 rs%desc%dh = pw_grid%dh
1994 rs%desc%dh_inv = pw_grid%dh_inv
1995
1996 END SUBROUTINE rs_grid_set_box
1997
1998! **************************************************************************************************
1999!> \brief retains the given rs grid descriptor (see doc/ReferenceCounting.html)
2000!> \param rs_desc the grid descriptor to retain
2001!> \par History
2002!> 04.2009 created [Iain Bethune]
2003!> (c) The Numerical Algorithms Group (NAG) Ltd, 2009 on behalf of the HECToR project
2004! **************************************************************************************************
2005 SUBROUTINE rs_grid_retain_descriptor(rs_desc)
2006 TYPE(realspace_grid_desc_type), INTENT(INOUT) :: rs_desc
2007
2008 cpassert(rs_desc%ref_count > 0)
2009 rs_desc%ref_count = rs_desc%ref_count + 1
2010 END SUBROUTINE rs_grid_retain_descriptor
2011
2012! **************************************************************************************************
2013!> \brief releases the given rs grid (see doc/ReferenceCounting.html)
2014!> \param rs_grid the rs grid to release
2015!> \par History
2016!> 03.2003 created [fawzi]
2017!> \author fawzi
2018! **************************************************************************************************
2019 SUBROUTINE rs_grid_release(rs_grid)
2020 TYPE(realspace_grid_type), INTENT(INOUT) :: rs_grid
2021
2022 CALL rs_grid_release_descriptor(rs_grid%desc)
2023
2024 CALL offload_free_buffer(rs_grid%buffer)
2025 NULLIFY (rs_grid%r)
2026
2027 IF (ALLOCATED(rs_grid%px)) DEALLOCATE (rs_grid%px)
2028 IF (ALLOCATED(rs_grid%py)) DEALLOCATE (rs_grid%py)
2029 IF (ALLOCATED(rs_grid%pz)) DEALLOCATE (rs_grid%pz)
2030 END SUBROUTINE rs_grid_release
2031
2032! **************************************************************************************************
2033!> \brief releases the given rs grid descriptor (see doc/ReferenceCounting.html)
2034!> \param rs_desc the rs grid descriptor to release
2035!> \par History
2036!> 04.2009 created [Iain Bethune]
2037!> (c) The Numerical Algorithms Group (NAG) Ltd, 2009 on behalf of the HECToR project
2038! **************************************************************************************************
2039 SUBROUTINE rs_grid_release_descriptor(rs_desc)
2040 TYPE(realspace_grid_desc_type), POINTER :: rs_desc
2041
2042 IF (ASSOCIATED(rs_desc)) THEN
2043 cpassert(rs_desc%ref_count > 0)
2044 rs_desc%ref_count = rs_desc%ref_count - 1
2045 IF (rs_desc%ref_count == 0) THEN
2046
2047 CALL pw_grid_release(rs_desc%pw)
2048
2049 IF (rs_desc%parallel) THEN
2050 ! release the group communicator
2051 CALL rs_desc%group%free()
2052
2053 DEALLOCATE (rs_desc%virtual2real)
2054 DEALLOCATE (rs_desc%real2virtual)
2055 END IF
2056
2057 IF (rs_desc%distributed) THEN
2058 DEALLOCATE (rs_desc%rank2coord)
2059 DEALLOCATE (rs_desc%coord2rank)
2060 DEALLOCATE (rs_desc%lb_global)
2061 DEALLOCATE (rs_desc%ub_global)
2062 DEALLOCATE (rs_desc%x2coord)
2063 DEALLOCATE (rs_desc%y2coord)
2064 DEALLOCATE (rs_desc%z2coord)
2065 END IF
2066
2067 DEALLOCATE (rs_desc)
2068 END IF
2069 END IF
2070 NULLIFY (rs_desc)
2071 END SUBROUTINE rs_grid_release_descriptor
2072
2073! **************************************************************************************************
2074!> \brief emulates the function of an MPI_cart_shift operation, but the shift is
2075!> done in virtual coordinates, and the corresponding real ranks are returned
2076!> \param rs_grid ...
2077!> \param dir ...
2078!> \param disp ...
2079!> \param source ...
2080!> \param dest ...
2081!> \par History
2082!> 04.2009 created [Iain Bethune]
2083!> (c) The Numerical Algorithms Group (NAG) Ltd, 2009 on behalf of the HECToR project
2084! **************************************************************************************************
2085 PURE SUBROUTINE cart_shift(rs_grid, dir, disp, source, dest)
2086
2087 TYPE(realspace_grid_type), INTENT(IN) :: rs_grid
2088 INTEGER, INTENT(IN) :: dir, disp
2089 INTEGER, INTENT(OUT) :: source, dest
2090
2091 INTEGER, DIMENSION(3) :: shift_coords
2092
2093 shift_coords = rs_grid%desc%virtual_group_coor
2094 shift_coords(dir) = modulo(shift_coords(dir) + disp, rs_grid%desc%group_dim(dir))
2095 dest = rs_grid%desc%virtual2real(rs_grid%desc%coord2rank(shift_coords(1), shift_coords(2), shift_coords(3)))
2096 shift_coords = rs_grid%desc%virtual_group_coor
2097 shift_coords(dir) = modulo(shift_coords(dir) - disp, rs_grid%desc%group_dim(dir))
2098 source = rs_grid%desc%virtual2real(rs_grid%desc%coord2rank(shift_coords(1), shift_coords(2), shift_coords(3)))
2099
2100 END SUBROUTINE cart_shift
2101
2102! **************************************************************************************************
2103!> \brief returns the maximum number of points in the local grid of any process
2104!> to account for the case where the grid may later be reordered
2105!> \param desc ...
2106!> \return ...
2107!> \par History
2108!> 10.2011 created [Iain Bethune]
2109! **************************************************************************************************
2110 FUNCTION rs_grid_max_ngpts(desc) RESULT(max_ngpts)
2111 TYPE(realspace_grid_desc_type), INTENT(IN) :: desc
2112 INTEGER :: max_ngpts
2113
2114 CHARACTER(len=*), PARAMETER :: routinen = 'rs_grid_max_ngpts'
2115
2116 INTEGER :: handle, i
2117 INTEGER, DIMENSION(3) :: lb, ub
2118
2119 CALL timeset(routinen, handle)
2120
2121 max_ngpts = 0
2122 IF ((desc%pw%para%mode == pw_mode_local) .OR. &
2123 (all(desc%group_dim == 1))) THEN
2124 cpassert(product(int(desc%npts, kind=int_8)) < huge(1))
2125 max_ngpts = product(desc%npts)
2126 ELSE
2127 DO i = 0, desc%group_size - 1
2128 lb = desc%lb_global(:, i)
2129 ub = desc%ub_global(:, i)
2130 lb = lb - desc%border*(1 - desc%perd)
2131 ub = ub + desc%border*(1 - desc%perd)
2132 cpassert(product(int(ub - lb + 1, kind=int_8)) < huge(1))
2133 max_ngpts = max(max_ngpts, product(ub - lb + 1))
2134 END DO
2135 END IF
2136
2137 CALL timestop(handle)
2138
2139 END FUNCTION rs_grid_max_ngpts
2140
2141! **************************************************************************************************
2142!> \brief ...
2143!> \param rs_grid ...
2144!> \param h_inv ...
2145!> \param ra ...
2146!> \param offset ...
2147!> \param group_size ...
2148!> \param my_pos ...
2149!> \return ...
2150! **************************************************************************************************
2151 PURE LOGICAL FUNCTION map_gaussian_here(rs_grid, h_inv, ra, offset, group_size, my_pos) RESULT(res)
2152 TYPE(realspace_grid_type), INTENT(IN) :: rs_grid
2153 REAL(kind=dp), DIMENSION(3, 3), INTENT(IN) :: h_inv
2154 REAL(kind=dp), DIMENSION(3), INTENT(IN) :: ra
2155 INTEGER, INTENT(IN), OPTIONAL :: offset, group_size, my_pos
2156
2157 INTEGER :: dir, lb(3), location(3), tp(3), ub(3)
2158
2159 res = .false.
2160
2161 IF (.NOT. all(rs_grid%desc%perd == 1)) THEN
2162 DO dir = 1, 3
2163 ! bounds of local grid (i.e. removing the 'wings'), if periodic
2164 tp(dir) = floor(dot_product(h_inv(dir, :), ra)*rs_grid%desc%npts(dir))
2165 tp(dir) = modulo(tp(dir), rs_grid%desc%npts(dir))
2166 IF (rs_grid%desc%perd(dir) /= 1) THEN
2167 lb(dir) = rs_grid%lb_local(dir) + rs_grid%desc%border
2168 ub(dir) = rs_grid%ub_local(dir) - rs_grid%desc%border
2169 ELSE
2170 lb(dir) = rs_grid%lb_local(dir)
2171 ub(dir) = rs_grid%ub_local(dir)
2172 END IF
2173 ! distributed grid, only map if it is local to the grid
2174 location(dir) = tp(dir) + rs_grid%desc%lb(dir)
2175 END DO
2176 IF (all(lb(:) <= location(:)) .AND. all(location(:) <= ub(:))) THEN
2177 res = .true.
2178 END IF
2179 ELSE
2180 IF (PRESENT(offset) .AND. PRESENT(group_size) .AND. PRESENT(my_pos)) THEN
2181 ! not distributed, just a round-robin distribution over the full set of CPUs
2182 IF (modulo(offset, group_size) == my_pos) res = .true.
2183 END IF
2184 END IF
2185
2186 END FUNCTION map_gaussian_here
2187
2188END MODULE realspace_grid_types
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:126
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
kahan_sum::accurate_sum
Definition kahan_sum.F:41
mathlib::det_3x3
Definition mathlib.F:70
message_passing::mp_waitall
Definition message_passing.F:886
pw_methods::pw_integrate_function
Definition pw_methods.F:116
cp_array_utils
various utilities that regard array of different kinds: output, allocation,... maybe it is not a good...
Definition cp_array_utils.F:18
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
kahan_sum
sums arrays of real/complex numbers with much reduced round-off as compared to a naive implementation...
Definition kahan_sum.F:29
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
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_memory
subroutine, public m_memory(mem)
Returns the total amount of memory [bytes] in use, if known, zero otherwise.
Definition machine.F:442
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
message_passing::mp_comm_null
type(mp_comm_type), parameter, public mp_comm_null
Definition message_passing.F:816
message_passing::mp_waitany
subroutine, public mp_waitany(requests, completed)
waits for completion of any of the given requests
Definition message_passing.F:2454
message_passing::mp_request_null
type(mp_request_type), parameter, public mp_request_null
Definition message_passing.F:819
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:304
offload_api::offload_create_buffer
subroutine, public offload_create_buffer(length, buffer)
Allocates a buffer of given length, ie. number of elements.
Definition offload_api.F:252
pw_grid_types
Definition pw_grid_types.F:13
pw_grid_types::pw_mode_local
integer, parameter, public pw_mode_local
Definition pw_grid_types.F:27
pw_grids
This module defines the grid data type and some basic operations on it.
Definition pw_grids.F:36
pw_grids::pw_grid_release
subroutine, public pw_grid_release(pw_grid)
releases the given pw grid
Definition pw_grids.F:2201
pw_grids::pw_grid_retain
subroutine, public pw_grid_retain(pw_grid)
retains the given pw grid
Definition pw_grids.F:2185
pw_methods
Definition pw_methods.F:25
pw_types
Definition pw_types.F:24
realspace_grid_types
Definition realspace_grid_types.F:18
realspace_grid_types::rs_grid_print
subroutine, public rs_grid_print(rs, iounit)
Print information on grids to output.
Definition realspace_grid_types.F:579
realspace_grid_types::rsgrid_replicated
integer, parameter, public rsgrid_replicated
Definition realspace_grid_types.F:72
realspace_grid_types::rs_grid_create
subroutine, public rs_grid_create(rs, desc)
...
Definition realspace_grid_types.F:478
realspace_grid_types::rs_grid_create_descriptor
subroutine, public rs_grid_create_descriptor(desc, pw_grid, input_settings, border_points)
Determine the setup of real space grids - this is divided up into the creation of a descriptor and th...
Definition realspace_grid_types.F:202
realspace_grid_types::rs_grid_locate_rank
pure integer function, public rs_grid_locate_rank(rs_desc, rank_in, shift)
returns the 1D rank of the task which is a cartesian shift away from 1D rank rank_in only possible if...
Definition realspace_grid_types.F:173
realspace_grid_types::transfer_pw2rs
subroutine, public transfer_pw2rs(rs, pw)
...
Definition realspace_grid_types.F:695
realspace_grid_types::rsgrid_automatic
integer, parameter, public rsgrid_automatic
Definition realspace_grid_types.F:72
realspace_grid_types::rs_grid_reorder_ranks
pure subroutine, public rs_grid_reorder_ranks(desc, real2virtual)
Defines a new ordering of ranks on this realspace grid, recalculating the data bounds and reallocatin...
Definition realspace_grid_types.F:552
realspace_grid_types::rs_grid_mult_and_add
subroutine, public rs_grid_mult_and_add(rs1, rs2, rs3, scalar)
rs1(i) = rs1(i) + rs2(i)*rs3(i)
Definition realspace_grid_types.F:1949
realspace_grid_types::rs_grid_set_box
subroutine, public rs_grid_set_box(pw_grid, rs)
Set box matrix info for real space grid This is needed for variable cell simulations.
Definition realspace_grid_types.F:1988
realspace_grid_types::rs_grid_retain_descriptor
subroutine, public rs_grid_retain_descriptor(rs_desc)
retains the given rs grid descriptor (see doc/ReferenceCounting.html)
Definition realspace_grid_types.F:2006
realspace_grid_types::rs_grid_release_descriptor
subroutine, public rs_grid_release_descriptor(rs_desc)
releases the given rs grid descriptor (see doc/ReferenceCounting.html)
Definition realspace_grid_types.F:2040
realspace_grid_types::rs_grid_max_ngpts
integer function, public rs_grid_max_ngpts(desc)
returns the maximum number of points in the local grid of any process to account for the case where t...
Definition realspace_grid_types.F:2111
realspace_grid_types::rsgrid_distributed
integer, parameter, public rsgrid_distributed
Definition realspace_grid_types.F:72
realspace_grid_types::map_gaussian_here
pure logical function, public map_gaussian_here(rs_grid, h_inv, ra, offset, group_size, my_pos)
...
Definition realspace_grid_types.F:2152
realspace_grid_types::transfer_rs2pw
subroutine, public transfer_rs2pw(rs, pw)
...
Definition realspace_grid_types.F:652
realspace_grid_types::rs_grid_release
subroutine, public rs_grid_release(rs_grid)
releases the given rs grid (see doc/ReferenceCounting.html)
Definition realspace_grid_types.F:2020
realspace_grid_types::rs_grid_zero
subroutine, public rs_grid_zero(rs)
Initialize grid to zero.
Definition realspace_grid_types.F:1913
util
All kind of helpful little routines.
Definition util.F:14
util::get_limit
pure integer function, dimension(2), public get_limit(m, n, me)
divide m entries into n parts, return size of part me
Definition util.F:333
offload_free_buffer
void offload_free_buffer(offload_buffer *buffer)
Deallocate given buffer.
Definition offload_buffer.c:102
cp_array_utils::cp_1d_r_p_type
represent a pointer to a 1d array
Definition cp_array_utils.F:99
message_passing::mp_comm_type
Definition message_passing.F:179
message_passing::mp_request_type
Definition message_passing.F:628
offload_api::offload_buffer_type
Definition offload_api.F:38
pw_grid_types::pw_grid_type
Definition pw_grid_types.F:53
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
realspace_grid_types::realspace_grid_desc_p_type
Definition realspace_grid_types.F:158
realspace_grid_types::realspace_grid_desc_type
Definition realspace_grid_types.F:90
realspace_grid_types::realspace_grid_input_type
Definition realspace_grid_types.F:80
realspace_grid_types::realspace_grid_p_type
Definition realspace_grid_types.F:154
realspace_grid_types::realspace_grid_type
Definition realspace_grid_types.F:136