1 |
|
2 |
|
3 |
!! MPI support for long range forces using force decomposition |
4 |
!! on a square grid of processors. |
5 |
!! Corresponds to mpiSimunation.cpp for C++ |
6 |
!! mpi_module also contains a private interface for mpi f90 routines. |
7 |
!! |
8 |
!! @author Charles F. Vardeman II |
9 |
!! @author Matthew Meineke |
10 |
!! @version $Id: simParallel.F90,v 1.1 2004-10-20 21:16:01 chuckv Exp $, $Date: 2004-10-20 21:16:01 $, $Name: not supported by cvs2svn $, $Revision: 1.1 $ |
11 |
|
12 |
module mpiSimulation |
13 |
use definitions |
14 |
#ifdef IS_MPI |
15 |
use oopseMPI |
16 |
implicit none |
17 |
PRIVATE |
18 |
|
19 |
|
20 |
!! PUBLIC Subroutines contained in this module |
21 |
!! gather and scatter are a generic interface |
22 |
!! to gather and scatter routines |
23 |
public :: gather, scatter |
24 |
public :: setupSimParallel |
25 |
public :: replanSimParallel |
26 |
public :: getNatomsInCol |
27 |
public :: getNatomsInRow |
28 |
public :: getNgroupsInCol |
29 |
public :: getNgroupsInRow |
30 |
public :: isMPISimSet |
31 |
public :: printComponentPlan |
32 |
public :: getMyNode |
33 |
|
34 |
!! PUBLIC Subroutines contained in MPI module |
35 |
public :: mpi_bcast |
36 |
public :: mpi_allreduce |
37 |
! public :: mpi_reduce |
38 |
public :: mpi_send |
39 |
public :: mpi_recv |
40 |
public :: mpi_get_processor_name |
41 |
public :: mpi_finalize |
42 |
|
43 |
!! PUBLIC mpi variables |
44 |
public :: mpi_comm_world |
45 |
public :: mpi_character |
46 |
public :: mpi_integer |
47 |
public :: mpi_double_precision |
48 |
public :: mpi_sum |
49 |
public :: mpi_max |
50 |
public :: mpi_status_size |
51 |
public :: mpi_any_source |
52 |
|
53 |
|
54 |
|
55 |
!! Safety logical to prevent access to ComponetPlan until |
56 |
!! set by C++. |
57 |
logical, save :: ComponentPlanSet = .false. |
58 |
|
59 |
|
60 |
!! generic mpi error declaration. |
61 |
integer, public :: mpi_err |
62 |
|
63 |
#ifdef PROFILE |
64 |
public :: printCommTime |
65 |
public :: getCommTime |
66 |
real,save :: commTime = 0.0 |
67 |
real :: commTimeInitial,commTimeFinal |
68 |
#endif |
69 |
|
70 |
!! Include mpiComponentPlan type. mpiComponentPlan is a |
71 |
!! dual header file for both c and fortran. |
72 |
#define __FORTRAN90 |
73 |
#include "UseTheForce/mpiComponentPlan.h" |
74 |
|
75 |
|
76 |
!! Tags used during force loop for parallel simulation |
77 |
integer, public, allocatable, dimension(:) :: AtomLocalToGlobal |
78 |
integer, public, allocatable, dimension(:) :: AtomRowToGlobal |
79 |
integer, public, allocatable, dimension(:) :: AtomColToGlobal |
80 |
integer, public, allocatable, dimension(:) :: GroupLocalToGlobal |
81 |
integer, public, allocatable, dimension(:) :: GroupRowToGlobal |
82 |
integer, public, allocatable, dimension(:) :: GroupColToGlobal |
83 |
|
84 |
!! Logical set true if mpiSimulation has been initialized |
85 |
logical, save :: isSimSet = .false. |
86 |
|
87 |
|
88 |
type (mpiComponentPlan), save :: mpiSim |
89 |
|
90 |
!! gs_plan contains plans for gather and scatter routines |
91 |
type, public :: gs_plan |
92 |
private |
93 |
type (mpiComponentPlan), pointer :: gsComponentPlan => NULL() |
94 |
integer :: gsPlanSize !! size of this plan (nDim*nComponents) |
95 |
integer :: globalPlanSize !! size of all components in plan |
96 |
integer, dimension(:), pointer :: displs !! Displacements array for mpi indexed from 0. |
97 |
integer, dimension(:), pointer :: counts !! Counts array for mpi indexed from 0. |
98 |
integer :: myPlanComm !! My communicator for this plan |
99 |
integer :: myPlanRank !! My rank in this plan |
100 |
integer :: planNprocs !! Number of processors in this plan |
101 |
end type gs_plan |
102 |
|
103 |
! plans for different decompositions |
104 |
type (gs_plan), public, save :: plan_atom_row |
105 |
type (gs_plan), public, save :: plan_atom_row_3d |
106 |
type (gs_plan), public, save :: plan_atom_col |
107 |
type (gs_plan), public, save :: plan_atom_col_3d |
108 |
type (gs_plan), public, save :: plan_atom_row_Rotation |
109 |
type (gs_plan), public, save :: plan_atom_col_Rotation |
110 |
type (gs_plan), public, save :: plan_group_row |
111 |
type (gs_plan), public, save :: plan_group_col |
112 |
type (gs_plan), public, save :: plan_group_row_3d |
113 |
type (gs_plan), public, save :: plan_group_col_3d |
114 |
|
115 |
type (mpiComponentPlan), pointer :: simComponentPlan |
116 |
|
117 |
! interface for gather scatter routines |
118 |
!! Generic interface for gather. |
119 |
!! Gathers an local array into row or column array |
120 |
!! Interface provided for integer, double and double |
121 |
!! rank 2 arrays. |
122 |
interface gather |
123 |
module procedure gather_integer |
124 |
module procedure gather_double |
125 |
module procedure gather_double_2d |
126 |
end interface |
127 |
|
128 |
!! Generic interface for scatter. |
129 |
!! Scatters a row or column array, adding componets |
130 |
!! and reducing them to a local nComponent array. |
131 |
!! Interface provided for double and double rank=2 arrays. |
132 |
|
133 |
interface scatter |
134 |
module procedure scatter_double |
135 |
module procedure scatter_double_2d |
136 |
end interface |
137 |
|
138 |
|
139 |
|
140 |
contains |
141 |
|
142 |
!! Sets up mpiComponentPlan with structure passed from C++. |
143 |
subroutine setupSimParallel(thisComponentPlan, nAtomTags, atomTags, & |
144 |
nGroupTags, groupTags, status) |
145 |
!! Passed Arguments |
146 |
!! mpiComponentPlan struct from C |
147 |
type (mpiComponentPlan), intent(inout) :: thisComponentPlan |
148 |
!! Number of tags passed |
149 |
integer, intent(in) :: nAtomTags, nGroupTags |
150 |
!! Result status, 0 = normal, -1 = error |
151 |
integer, intent(out) :: status |
152 |
integer :: localStatus |
153 |
!! Global reference tag for local particles |
154 |
integer, dimension(nAtomTags), intent(inout) :: atomTags |
155 |
integer, dimension(nGroupTags), intent(inout) :: groupTags |
156 |
|
157 |
!write(*,*) 'mpiSim_mod thinks node', thisComponentPlan%myNode, & |
158 |
! ' has atomTags(1) = ', atomTags(1) |
159 |
|
160 |
status = 0 |
161 |
if (componentPlanSet) then |
162 |
return |
163 |
endif |
164 |
componentPlanSet = .true. |
165 |
|
166 |
!! copy c component plan to fortran |
167 |
mpiSim = thisComponentPlan |
168 |
!write(*,*) "Seting up simParallel" |
169 |
|
170 |
call make_Force_Grid(mpiSim, localStatus) |
171 |
if (localStatus /= 0) then |
172 |
write(default_error,*) "Error creating force grid" |
173 |
status = -1 |
174 |
return |
175 |
endif |
176 |
|
177 |
call updateGridComponents(mpiSim, localStatus) |
178 |
if (localStatus /= 0) then |
179 |
write(default_error,*) "Error updating grid components" |
180 |
status = -1 |
181 |
return |
182 |
endif |
183 |
|
184 |
!! initialize gather and scatter plans used in this simulation |
185 |
call plan_gather_scatter(1, mpiSim%nAtomsLocal, & |
186 |
mpiSim, mpiSim%rowComm, plan_atom_row) |
187 |
call plan_gather_scatter(nDim, mpiSim%nAtomsLocal, & |
188 |
mpiSim, mpiSim%rowComm, plan_atom_row_3d) |
189 |
call plan_gather_scatter(9, mpiSim%nAtomsLocal, & |
190 |
mpiSim, mpiSim%rowComm, plan_atom_row_Rotation) |
191 |
call plan_gather_scatter(1, mpiSim%nGroupsLocal, & |
192 |
mpiSim, mpiSim%rowComm, plan_group_row) |
193 |
call plan_gather_scatter(nDim, mpiSim%nGroupsLocal, & |
194 |
mpiSim, mpiSim%rowComm, plan_group_row_3d) |
195 |
|
196 |
call plan_gather_scatter(1, mpiSim%nAtomsLocal, & |
197 |
mpiSim, mpiSim%columnComm, plan_atom_col) |
198 |
call plan_gather_scatter(nDim, mpiSim%nAtomsLocal, & |
199 |
mpiSim, mpiSim%columnComm, plan_atom_col_3d) |
200 |
call plan_gather_scatter(9, mpiSim%nAtomsLocal, & |
201 |
mpiSim, mpiSim%columnComm, plan_atom_col_Rotation) |
202 |
call plan_gather_scatter(1, mpiSim%nGroupsLocal, & |
203 |
mpiSim, mpiSim%columnComm, plan_group_col) |
204 |
call plan_gather_scatter(nDim, mpiSim%nGroupsLocal, & |
205 |
mpiSim, mpiSim%columnComm, plan_group_col_3d) |
206 |
|
207 |
! Initialize tags |
208 |
|
209 |
call setAtomTags(atomTags,localStatus) |
210 |
if (localStatus /= 0) then |
211 |
status = -1 |
212 |
return |
213 |
endif |
214 |
|
215 |
|
216 |
call setGroupTags(groupTags,localStatus) |
217 |
if (localStatus /= 0) then |
218 |
status = -1 |
219 |
return |
220 |
endif |
221 |
|
222 |
isSimSet = .true. |
223 |
|
224 |
! call printComponentPlan(mpiSim,0) |
225 |
end subroutine setupSimParallel |
226 |
|
227 |
subroutine replanSimParallel(thisComponentPlan,status) |
228 |
! Passed Arguments |
229 |
!! mpiComponentPlan struct from C |
230 |
type (mpiComponentPlan), intent(inout) :: thisComponentPlan |
231 |
integer, intent(out) :: status |
232 |
integer :: localStatus |
233 |
integer :: mpierror |
234 |
status = 0 |
235 |
|
236 |
call updateGridComponents(thisComponentPlan,localStatus) |
237 |
if (localStatus /= 0) then |
238 |
status = -1 |
239 |
return |
240 |
endif |
241 |
|
242 |
!! Unplan Gather Scatter plans |
243 |
call unplan_gather_scatter(plan_atom_row) |
244 |
call unplan_gather_scatter(plan_atom_row_3d) |
245 |
call unplan_gather_scatter(plan_atom_row_Rotation) |
246 |
call unplan_gather_scatter(plan_group_row) |
247 |
call unplan_gather_scatter(plan_group_row_3d) |
248 |
|
249 |
call unplan_gather_scatter(plan_atom_col) |
250 |
call unplan_gather_scatter(plan_atom_col_3d) |
251 |
call unplan_gather_scatter(plan_atom_col_Rotation) |
252 |
call unplan_gather_scatter(plan_group_col) |
253 |
call unplan_gather_scatter(plan_group_col_3d) |
254 |
|
255 |
!! initialize gather and scatter plans used in this simulation |
256 |
call plan_gather_scatter(1, mpiSim%nAtomsLocal, & |
257 |
mpiSim, mpiSim%rowComm, plan_atom_row) |
258 |
call plan_gather_scatter(nDim, mpiSim%nAtomsLocal, & |
259 |
mpiSim, mpiSim%rowComm, plan_atom_row_3d) |
260 |
call plan_gather_scatter(9, mpiSim%nAtomsLocal, & |
261 |
mpiSim, mpiSim%rowComm, plan_atom_row_Rotation) |
262 |
call plan_gather_scatter(1, mpiSim%nGroupsLocal, & |
263 |
mpiSim, mpiSim%rowComm, plan_group_row) |
264 |
call plan_gather_scatter(nDim, mpiSim%nGroupsLocal, & |
265 |
mpiSim, mpiSim%rowComm, plan_group_row_3d) |
266 |
|
267 |
call plan_gather_scatter(1, mpiSim%nAtomsLocal, & |
268 |
mpiSim, mpiSim%columnComm, plan_atom_col) |
269 |
call plan_gather_scatter(nDim, mpiSim%nAtomsLocal, & |
270 |
mpiSim, mpiSim%columnComm, plan_atom_col_3d) |
271 |
call plan_gather_scatter(9, mpiSim%nAtomsLocal, & |
272 |
mpiSim, mpiSim%columnComm, plan_atom_col_Rotation) |
273 |
call plan_gather_scatter(1, mpiSim%nGroupsLocal, & |
274 |
mpiSim, mpiSim%columnComm, plan_group_col) |
275 |
call plan_gather_scatter(nDim, mpiSim%nGroupsLocal, & |
276 |
mpiSim, mpiSim%columnComm, plan_group_col_3d) |
277 |
|
278 |
end subroutine replanSimParallel |
279 |
|
280 |
!! Updates number of row and column components for long range forces. |
281 |
subroutine updateGridComponents(thisComponentPlan, status) |
282 |
type (mpiComponentPlan) :: thisComponentPlan !! mpiComponentPlan |
283 |
|
284 |
!! Status return |
285 |
!! - 0 Success |
286 |
!! - -1 Failure |
287 |
integer, intent(out) :: status |
288 |
integer :: nAtomsLocal |
289 |
integer :: nAtomsInRow = 0 |
290 |
integer :: nAtomsInColumn = 0 |
291 |
integer :: nGroupsLocal |
292 |
integer :: nGroupsInRow = 0 |
293 |
integer :: nGroupsInColumn = 0 |
294 |
integer :: mpiErrors |
295 |
|
296 |
status = 0 |
297 |
if (.not. componentPlanSet) return |
298 |
|
299 |
if (thisComponentPlan%nAtomsLocal == 0) then |
300 |
status = -1 |
301 |
return |
302 |
endif |
303 |
if (thisComponentPlan%nGroupsLocal == 0) then |
304 |
write(*,*) 'tcp%ngl = ', thisComponentPlan%nGroupsLocal |
305 |
status = -1 |
306 |
return |
307 |
endif |
308 |
|
309 |
nAtomsLocal = thisComponentPlan%nAtomsLocal |
310 |
nGroupsLocal = thisComponentPlan%nGroupsLocal |
311 |
|
312 |
call mpi_allreduce(nAtomsLocal, nAtomsInRow, 1, mpi_integer, & |
313 |
mpi_sum, thisComponentPlan%rowComm, mpiErrors) |
314 |
if (mpiErrors /= 0) then |
315 |
status = -1 |
316 |
return |
317 |
endif |
318 |
|
319 |
call mpi_allreduce(nAtomsLocal, nAtomsInColumn, 1, mpi_integer, & |
320 |
mpi_sum, thisComponentPlan%columnComm, mpiErrors) |
321 |
if (mpiErrors /= 0) then |
322 |
status = -1 |
323 |
return |
324 |
endif |
325 |
|
326 |
call mpi_allreduce(nGroupsLocal, nGroupsInRow, 1, mpi_integer, & |
327 |
mpi_sum, thisComponentPlan%rowComm, mpiErrors) |
328 |
if (mpiErrors /= 0) then |
329 |
status = -1 |
330 |
return |
331 |
endif |
332 |
|
333 |
call mpi_allreduce(nGroupsLocal, nGroupsInColumn, 1, mpi_integer, & |
334 |
mpi_sum, thisComponentPlan%columnComm, mpiErrors) |
335 |
if (mpiErrors /= 0) then |
336 |
status = -1 |
337 |
return |
338 |
endif |
339 |
|
340 |
thisComponentPlan%nAtomsInRow = nAtomsInRow |
341 |
thisComponentPlan%nAtomsInColumn = nAtomsInColumn |
342 |
thisComponentPlan%nGroupsInRow = nGroupsInRow |
343 |
thisComponentPlan%nGroupsInColumn = nGroupsInColumn |
344 |
|
345 |
end subroutine updateGridComponents |
346 |
|
347 |
|
348 |
!! Creates a square force decomposition of processors into row and column |
349 |
!! communicators. |
350 |
subroutine make_Force_Grid(thisComponentPlan,status) |
351 |
type (mpiComponentPlan) :: thisComponentPlan |
352 |
integer, intent(out) :: status !! status returns -1 if error |
353 |
integer :: nColumnsMax !! Maximum number of columns |
354 |
integer :: nWorldProcessors !! Total number of processors in World comm. |
355 |
integer :: rowIndex !! Row for this processor. |
356 |
integer :: columnIndex !! Column for this processor. |
357 |
integer :: nRows !! Total number of rows. |
358 |
integer :: nColumns !! Total number of columns. |
359 |
integer :: mpiErrors !! MPI errors. |
360 |
integer :: rowCommunicator !! MPI row communicator. |
361 |
integer :: columnCommunicator |
362 |
integer :: myWorldRank |
363 |
integer :: i |
364 |
|
365 |
|
366 |
if (.not. ComponentPlanSet) return |
367 |
status = 0 |
368 |
|
369 |
!! We make a dangerous assumption here that if numberProcessors is |
370 |
!! zero, then we need to get the information from MPI. |
371 |
if (thisComponentPlan%nProcessors == 0 ) then |
372 |
call mpi_comm_size( MPI_COMM_WORLD, nWorldProcessors,mpiErrors) |
373 |
if ( mpiErrors /= 0 ) then |
374 |
status = -1 |
375 |
return |
376 |
endif |
377 |
call mpi_comm_rank( MPI_COMM_WORLD,myWorldRank,mpiErrors) |
378 |
if ( mpiErrors /= 0 ) then |
379 |
status = -1 |
380 |
return |
381 |
endif |
382 |
|
383 |
else |
384 |
nWorldProcessors = thisComponentPlan%nProcessors |
385 |
myWorldRank = thisComponentPlan%myNode |
386 |
endif |
387 |
|
388 |
nColumnsMax = nint(sqrt(real(nWorldProcessors,kind=dp))) |
389 |
|
390 |
do i = 1, nColumnsMax |
391 |
if (mod(nWorldProcessors,i) == 0) nColumns = i |
392 |
end do |
393 |
|
394 |
nRows = nWorldProcessors/nColumns |
395 |
|
396 |
rowIndex = myWorldRank/nColumns |
397 |
|
398 |
call mpi_comm_split(mpi_comm_world,rowIndex,0,rowCommunicator,mpiErrors) |
399 |
if ( mpiErrors /= 0 ) then |
400 |
write(default_error,*) "MPI comm split failed at row communicator" |
401 |
status = -1 |
402 |
return |
403 |
endif |
404 |
|
405 |
columnIndex = mod(myWorldRank,nColumns) |
406 |
call mpi_comm_split(mpi_comm_world,columnIndex,0,columnCommunicator,mpiErrors) |
407 |
if ( mpiErrors /= 0 ) then |
408 |
write(default_error,*) "MPI comm split faild at columnCommunicator" |
409 |
status = -1 |
410 |
return |
411 |
endif |
412 |
|
413 |
! Set appropriate components of thisComponentPlan |
414 |
thisComponentPlan%rowComm = rowCommunicator |
415 |
thisComponentPlan%columnComm = columnCommunicator |
416 |
thisComponentPlan%rowIndex = rowIndex |
417 |
thisComponentPlan%columnIndex = columnIndex |
418 |
thisComponentPlan%nRows = nRows |
419 |
thisComponentPlan%nColumns = nColumns |
420 |
|
421 |
end subroutine make_Force_Grid |
422 |
|
423 |
!! initalizes a gather scatter plan |
424 |
subroutine plan_gather_scatter( nDim, nObjects, thisComponentPlan, & |
425 |
thisComm, this_plan, status) |
426 |
integer, intent(in) :: nDim !! Number of dimensions for gather scatter plan |
427 |
integer, intent(in) :: nObjects |
428 |
type (mpiComponentPlan), intent(in), target :: thisComponentPlan |
429 |
type (gs_plan), intent(out) :: this_plan !! MPI Component Plan |
430 |
integer, intent(in) :: thisComm !! MPI communicator for this plan |
431 |
|
432 |
integer :: arraySize !! size to allocate plan for |
433 |
integer, intent(out), optional :: status |
434 |
integer :: ierror |
435 |
integer :: i,junk |
436 |
|
437 |
if (present(status)) status = 0 |
438 |
|
439 |
!! Set gsComponentPlan pointer |
440 |
!! to the componet plan we want to use for this gather scatter plan. |
441 |
!! WARNING this could be dangerous since thisComponentPlan was origionally |
442 |
!! allocated in C++ and there is a significant difference between c and |
443 |
!! f95 pointers.... |
444 |
this_plan%gsComponentPlan => thisComponentPlan |
445 |
|
446 |
! Set this plan size for displs array. |
447 |
this_plan%gsPlanSize = nDim * nObjects |
448 |
|
449 |
! Duplicate communicator for this plan |
450 |
call mpi_comm_dup(thisComm, this_plan%myPlanComm, mpi_err) |
451 |
if (mpi_err /= 0) then |
452 |
if (present(status)) status = -1 |
453 |
return |
454 |
end if |
455 |
call mpi_comm_rank(this_plan%myPlanComm, this_plan%myPlanRank, mpi_err) |
456 |
if (mpi_err /= 0) then |
457 |
if (present(status)) status = -1 |
458 |
return |
459 |
end if |
460 |
|
461 |
call mpi_comm_size(this_plan%myPlanComm, this_plan%planNprocs, mpi_err) |
462 |
|
463 |
if (mpi_err /= 0) then |
464 |
if (present(status)) status = -1 |
465 |
return |
466 |
end if |
467 |
|
468 |
!! counts and displacements arrays are indexed from 0 to be compatable |
469 |
!! with MPI arrays. |
470 |
allocate (this_plan%counts(0:this_plan%planNprocs-1),STAT=ierror) |
471 |
if (ierror /= 0) then |
472 |
if (present(status)) status = -1 |
473 |
return |
474 |
end if |
475 |
|
476 |
allocate (this_plan%displs(0:this_plan%planNprocs-1),STAT=ierror) |
477 |
if (ierror /= 0) then |
478 |
if (present(status)) status = -1 |
479 |
return |
480 |
end if |
481 |
|
482 |
!! gather all the local sizes into a size # processors array. |
483 |
call mpi_allgather(this_plan%gsPlanSize,1,mpi_integer,this_plan%counts, & |
484 |
1,mpi_integer,thisComm,mpi_err) |
485 |
|
486 |
if (mpi_err /= 0) then |
487 |
if (present(status)) status = -1 |
488 |
return |
489 |
end if |
490 |
|
491 |
!! figure out the total number of particles in this plan |
492 |
this_plan%globalPlanSize = sum(this_plan%counts) |
493 |
|
494 |
!! initialize plan displacements. |
495 |
this_plan%displs(0) = 0 |
496 |
do i = 1, this_plan%planNprocs - 1,1 |
497 |
this_plan%displs(i) = this_plan%displs(i-1) + this_plan%counts(i-1) |
498 |
end do |
499 |
end subroutine plan_gather_scatter |
500 |
|
501 |
subroutine unplan_gather_scatter(this_plan) |
502 |
type (gs_plan), intent(inout) :: this_plan |
503 |
|
504 |
this_plan%gsComponentPlan => null() |
505 |
call mpi_comm_free(this_plan%myPlanComm,mpi_err) |
506 |
|
507 |
deallocate(this_plan%counts) |
508 |
deallocate(this_plan%displs) |
509 |
|
510 |
end subroutine unplan_gather_scatter |
511 |
|
512 |
subroutine gather_integer( sbuffer, rbuffer, this_plan, status) |
513 |
|
514 |
type (gs_plan), intent(inout) :: this_plan |
515 |
integer, dimension(:), intent(inout) :: sbuffer |
516 |
integer, dimension(:), intent(inout) :: rbuffer |
517 |
integer :: noffset |
518 |
integer, intent(out), optional :: status |
519 |
integer :: i |
520 |
|
521 |
if (present(status)) status = 0 |
522 |
noffset = this_plan%displs(this_plan%myPlanRank) |
523 |
|
524 |
! if (getmyNode() == 1) then |
525 |
! write(*,*) "Node 0 printing allgatherv vars" |
526 |
! write(*,*) "Noffset: ", noffset |
527 |
! write(*,*) "PlanSize: ", this_plan%gsPlanSize |
528 |
! write(*,*) "PlanComm: ", this_plan%myPlanComm |
529 |
! end if |
530 |
|
531 |
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_integer, & |
532 |
rbuffer,this_plan%counts,this_plan%displs,mpi_integer, & |
533 |
this_plan%myPlanComm, mpi_err) |
534 |
|
535 |
if (mpi_err /= 0) then |
536 |
if (present(status)) status = -1 |
537 |
endif |
538 |
|
539 |
end subroutine gather_integer |
540 |
|
541 |
subroutine gather_double( sbuffer, rbuffer, this_plan, status) |
542 |
|
543 |
type (gs_plan), intent(in) :: this_plan |
544 |
real( kind = DP ), dimension(:), intent(inout) :: sbuffer |
545 |
real( kind = DP ), dimension(:), intent(inout) :: rbuffer |
546 |
integer :: noffset |
547 |
integer, intent(out), optional :: status |
548 |
|
549 |
|
550 |
if (present(status)) status = 0 |
551 |
noffset = this_plan%displs(this_plan%myPlanRank) |
552 |
#ifdef PROFILE |
553 |
call cpu_time(commTimeInitial) |
554 |
#endif |
555 |
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_double_precision, & |
556 |
rbuffer,this_plan%counts,this_plan%displs,mpi_double_precision, & |
557 |
this_plan%myPlanComm, mpi_err) |
558 |
#ifdef PROFILE |
559 |
call cpu_time(commTimeFinal) |
560 |
commTime = commTime + commTimeFinal - commTimeInitial |
561 |
#endif |
562 |
|
563 |
if (mpi_err /= 0) then |
564 |
if (present(status)) status = -1 |
565 |
endif |
566 |
|
567 |
end subroutine gather_double |
568 |
|
569 |
subroutine gather_double_2d( sbuffer, rbuffer, this_plan, status) |
570 |
|
571 |
type (gs_plan), intent(in) :: this_plan |
572 |
real( kind = DP ), dimension(:,:), intent(inout) :: sbuffer |
573 |
real( kind = DP ), dimension(:,:), intent(inout) :: rbuffer |
574 |
integer :: noffset,i,ierror |
575 |
integer, intent(out), optional :: status |
576 |
|
577 |
external mpi_allgatherv |
578 |
|
579 |
if (present(status)) status = 0 |
580 |
|
581 |
! noffset = this_plan%displs(this_plan%me) |
582 |
#ifdef PROFILE |
583 |
call cpu_time(commTimeInitial) |
584 |
#endif |
585 |
|
586 |
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_double_precision, & |
587 |
rbuffer,this_plan%counts,this_plan%displs,mpi_double_precision, & |
588 |
this_plan%myPlanComm, mpi_err) |
589 |
|
590 |
#ifdef PROFILE |
591 |
call cpu_time(commTimeFinal) |
592 |
commTime = commTime + commTimeFinal - commTimeInitial |
593 |
#endif |
594 |
|
595 |
if (mpi_err /= 0) then |
596 |
if (present(status)) status = -1 |
597 |
endif |
598 |
|
599 |
end subroutine gather_double_2d |
600 |
|
601 |
subroutine scatter_double( sbuffer, rbuffer, this_plan, status) |
602 |
|
603 |
type (gs_plan), intent(in) :: this_plan |
604 |
real( kind = DP ), dimension(:), intent(inout) :: sbuffer |
605 |
real( kind = DP ), dimension(:), intent(inout) :: rbuffer |
606 |
integer, intent(out), optional :: status |
607 |
external mpi_reduce_scatter |
608 |
|
609 |
if (present(status)) status = 0 |
610 |
|
611 |
#ifdef PROFILE |
612 |
call cpu_time(commTimeInitial) |
613 |
#endif |
614 |
call mpi_reduce_scatter(sbuffer,rbuffer, this_plan%counts, & |
615 |
mpi_double_precision, MPI_SUM, this_plan%myPlanComm, mpi_err) |
616 |
#ifdef PROFILE |
617 |
call cpu_time(commTimeFinal) |
618 |
commTime = commTime + commTimeFinal - commTimeInitial |
619 |
#endif |
620 |
|
621 |
if (mpi_err /= 0) then |
622 |
if (present(status)) status = -1 |
623 |
endif |
624 |
|
625 |
end subroutine scatter_double |
626 |
|
627 |
subroutine scatter_double_2d( sbuffer, rbuffer, this_plan, status) |
628 |
|
629 |
type (gs_plan), intent(in) :: this_plan |
630 |
real( kind = DP ), dimension(:,:), intent(inout) :: sbuffer |
631 |
real( kind = DP ), dimension(:,:), intent(inout) :: rbuffer |
632 |
integer, intent(out), optional :: status |
633 |
external mpi_reduce_scatter |
634 |
|
635 |
if (present(status)) status = 0 |
636 |
#ifdef PROFILE |
637 |
call cpu_time(commTimeInitial) |
638 |
#endif |
639 |
|
640 |
call mpi_reduce_scatter(sbuffer,rbuffer, this_plan%counts, & |
641 |
mpi_double_precision, MPI_SUM, this_plan%myPlanComm, mpi_err) |
642 |
#ifdef PROFILE |
643 |
call cpu_time(commTimeFinal) |
644 |
commTime = commTime + commTimeFinal - commTimeInitial |
645 |
#endif |
646 |
|
647 |
if (mpi_err /= 0) then |
648 |
if (present(status)) status = -1 |
649 |
endif |
650 |
|
651 |
end subroutine scatter_double_2d |
652 |
|
653 |
subroutine setAtomTags(tags, status) |
654 |
integer, dimension(:) :: tags |
655 |
integer :: status |
656 |
|
657 |
integer :: alloc_stat |
658 |
|
659 |
integer :: nAtomsInCol |
660 |
integer :: nAtomsInRow |
661 |
|
662 |
status = 0 |
663 |
! allocate row arrays |
664 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
665 |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
666 |
|
667 |
if(.not. allocated(AtomLocalToGlobal)) then |
668 |
allocate(AtomLocalToGlobal(size(tags)),STAT=alloc_stat) |
669 |
if (alloc_stat /= 0 ) then |
670 |
status = -1 |
671 |
return |
672 |
endif |
673 |
else |
674 |
deallocate(AtomLocalToGlobal) |
675 |
allocate(AtomLocalToGlobal(size(tags)),STAT=alloc_stat) |
676 |
if (alloc_stat /= 0 ) then |
677 |
status = -1 |
678 |
return |
679 |
endif |
680 |
|
681 |
endif |
682 |
|
683 |
AtomLocalToGlobal = tags |
684 |
|
685 |
if (.not. allocated(AtomRowToGlobal)) then |
686 |
allocate(AtomRowToGlobal(nAtomsInRow),STAT=alloc_stat) |
687 |
if (alloc_stat /= 0 ) then |
688 |
status = -1 |
689 |
return |
690 |
endif |
691 |
else |
692 |
deallocate(AtomRowToGlobal) |
693 |
allocate(AtomRowToGlobal(nAtomsInRow),STAT=alloc_stat) |
694 |
if (alloc_stat /= 0 ) then |
695 |
status = -1 |
696 |
return |
697 |
endif |
698 |
|
699 |
endif |
700 |
! allocate column arrays |
701 |
if (.not. allocated(AtomColToGlobal)) then |
702 |
allocate(AtomColToGlobal(nAtomsInCol),STAT=alloc_stat) |
703 |
if (alloc_stat /= 0 ) then |
704 |
status = -1 |
705 |
return |
706 |
endif |
707 |
else |
708 |
deallocate(AtomColToGlobal) |
709 |
allocate(AtomColToGlobal(nAtomsInCol),STAT=alloc_stat) |
710 |
if (alloc_stat /= 0 ) then |
711 |
status = -1 |
712 |
return |
713 |
endif |
714 |
endif |
715 |
|
716 |
call gather(tags, AtomRowToGlobal, plan_atom_row) |
717 |
call gather(tags, AtomColToGlobal, plan_atom_col) |
718 |
|
719 |
end subroutine setAtomTags |
720 |
|
721 |
subroutine setGroupTags(tags, status) |
722 |
integer, dimension(:) :: tags |
723 |
integer :: status |
724 |
|
725 |
integer :: alloc_stat |
726 |
|
727 |
integer :: nGroupsInCol |
728 |
integer :: nGroupsInRow |
729 |
|
730 |
status = 0 |
731 |
|
732 |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
733 |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
734 |
|
735 |
if(allocated(GroupLocalToGlobal)) then |
736 |
deallocate(GroupLocalToGlobal) |
737 |
endif |
738 |
allocate(GroupLocalToGlobal(size(tags)),STAT=alloc_stat) |
739 |
if (alloc_stat /= 0 ) then |
740 |
status = -1 |
741 |
return |
742 |
endif |
743 |
|
744 |
GroupLocalToGlobal = tags |
745 |
|
746 |
if(allocated(GroupRowToGlobal)) then |
747 |
deallocate(GroupRowToGlobal) |
748 |
endif |
749 |
allocate(GroupRowToGlobal(nGroupsInRow),STAT=alloc_stat) |
750 |
if (alloc_stat /= 0 ) then |
751 |
status = -1 |
752 |
return |
753 |
endif |
754 |
|
755 |
if(allocated(GroupColToGlobal)) then |
756 |
deallocate(GroupColToGlobal) |
757 |
endif |
758 |
allocate(GroupColToGlobal(nGroupsInCol),STAT=alloc_stat) |
759 |
if (alloc_stat /= 0 ) then |
760 |
status = -1 |
761 |
return |
762 |
endif |
763 |
|
764 |
call gather(tags, GroupRowToGlobal, plan_group_row) |
765 |
call gather(tags, GroupColToGlobal, plan_group_col) |
766 |
|
767 |
end subroutine setGroupTags |
768 |
|
769 |
function getNatomsInCol(thisplan) result(nInCol) |
770 |
type (gs_plan), intent(in) :: thisplan |
771 |
integer :: nInCol |
772 |
nInCol = thisplan%gsComponentPlan%nAtomsInColumn |
773 |
end function getNatomsInCol |
774 |
|
775 |
function getNatomsInRow(thisplan) result(nInRow) |
776 |
type (gs_plan), intent(in) :: thisplan |
777 |
integer :: nInRow |
778 |
nInRow = thisplan%gsComponentPlan%nAtomsInRow |
779 |
end function getNatomsInRow |
780 |
|
781 |
function getNgroupsInCol(thisplan) result(nInCol) |
782 |
type (gs_plan), intent(in) :: thisplan |
783 |
integer :: nInCol |
784 |
nInCol = thisplan%gsComponentPlan%nGroupsInColumn |
785 |
end function getNgroupsInCol |
786 |
|
787 |
function getNgroupsInRow(thisplan) result(nInRow) |
788 |
type (gs_plan), intent(in) :: thisplan |
789 |
integer :: nInRow |
790 |
nInRow = thisplan%gsComponentPlan%nGroupsInRow |
791 |
end function getNgroupsInRow |
792 |
|
793 |
function isMPISimSet() result(isthisSimSet) |
794 |
logical :: isthisSimSet |
795 |
if (isSimSet) then |
796 |
isthisSimSet = .true. |
797 |
else |
798 |
isthisSimSet = .false. |
799 |
endif |
800 |
end function isMPISimSet |
801 |
|
802 |
subroutine printComponentPlan(this_plan,printNode) |
803 |
|
804 |
type (mpiComponentPlan), intent(in) :: this_plan |
805 |
integer, optional :: printNode |
806 |
logical :: print_me = .false. |
807 |
|
808 |
if (present(printNode)) then |
809 |
if (printNode == mpiSim%myNode) print_me = .true. |
810 |
else |
811 |
print_me = .true. |
812 |
endif |
813 |
|
814 |
if (print_me) then |
815 |
write(default_error,*) "SetupSimParallel: writing component plan" |
816 |
|
817 |
write(default_error,*) "nMolGlobal: ", mpiSim%nMolGlobal |
818 |
write(default_error,*) "nAtomsGlobal: ", mpiSim%nAtomsGlobal |
819 |
write(default_error,*) "nBondGlobal: ", mpiSim%nBondsGlobal |
820 |
write(default_error,*) "nTorsionsGlobal: ", mpiSim%nTorsionsGlobal |
821 |
write(default_error,*) "nSRIGlobal: ", mpiSim%nSRIGlobal |
822 |
write(default_error,*) "nAtomsLocal: ", mpiSim%nAtomsLocal |
823 |
write(default_error,*) "myNode: ", mpiSim%myNode |
824 |
write(default_error,*) "nProcessors: ", mpiSim%nProcessors |
825 |
write(default_error,*) "rowComm: ", mpiSim%rowComm |
826 |
write(default_error,*) "columnComm: ", mpiSim%columnComm |
827 |
write(default_error,*) "nRows: ", mpiSim%nRows |
828 |
write(default_error,*) "nColumns: ", mpiSim%nColumns |
829 |
write(default_error,*) "nAtomsInRow: ", mpiSim%nAtomsInRow |
830 |
write(default_error,*) "nAtomsInColumn: ", mpiSim%nAtomsInColumn |
831 |
write(default_error,*) "rowIndex: ", mpiSim%rowIndex |
832 |
write(default_error,*) "columnIndex: ", mpiSim%columnIndex |
833 |
endif |
834 |
end subroutine printComponentPlan |
835 |
|
836 |
function getMyNode() result(myNode) |
837 |
integer :: myNode |
838 |
myNode = mpiSim%myNode |
839 |
end function getMyNode |
840 |
|
841 |
#ifdef PROFILE |
842 |
subroutine printCommTime() |
843 |
write(*,*) "MPI communication time is: ", commTime |
844 |
end subroutine printCommTime |
845 |
|
846 |
function getCommTime() result(comm_time) |
847 |
real :: comm_time |
848 |
comm_time = commTime |
849 |
end function getCommTime |
850 |
|
851 |
#endif |
852 |
|
853 |
#endif // is_mpi |
854 |
end module mpiSimulation |
855 |
|
856 |
#ifdef IS_MPI |
857 |
subroutine setFsimParallel(thisComponentPlan, nAtomTags, atomTags, & |
858 |
nGroupTags, groupTags, status) |
859 |
use mpiSimulation |
860 |
|
861 |
!! Passed Arguments |
862 |
!! mpiComponentPlan struct from C |
863 |
type (mpiComponentPlan), intent(inout) :: thisComponentPlan |
864 |
!! Number of tags passed |
865 |
integer, intent(in) :: nAtomTags, nGroupTags |
866 |
!! Result status, 0 = normal, -1 = error |
867 |
integer, intent(out) :: status |
868 |
integer :: localStatus |
869 |
!! Global reference tag for local particles |
870 |
integer, dimension(nAtomTags), intent(inout) :: atomTags |
871 |
integer, dimension(nGroupTags), intent(inout) :: groupTags |
872 |
|
873 |
call setupSimParallel(thisComponentPlan, nAtomTags, atomTags, & |
874 |
nGroupTags, groupTags, status) |
875 |
|
876 |
|
877 |
end subroutine |
878 |
|
879 |
#endif |
880 |
|
881 |
|