| 47 |
|
!! |
| 48 |
|
!! @author Charles F. Vardeman II |
| 49 |
|
!! @author Matthew Meineke |
| 50 |
< |
!! @version $Id: simParallel.F90,v 1.3 2005-01-14 20:31:16 gezelter Exp $, $Date: 2005-01-14 20:31:16 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
| 50 |
> |
!! @version $Id: simParallel.F90,v 1.5 2005-09-07 22:23:20 chuckv Exp $, $Date: 2005-09-07 22:23:20 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $ |
| 51 |
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|
| 52 |
|
module mpiSimulation |
| 53 |
|
use definitions |
| 57 |
|
PRIVATE |
| 58 |
|
|
| 59 |
|
|
| 60 |
< |
!! PUBLIC Subroutines contained in this module |
| 61 |
< |
!! gather and scatter are a generic interface |
| 62 |
< |
!! to gather and scatter routines |
| 60 |
> |
!! PUBLIC Subroutines contained in this module |
| 61 |
> |
!! gather and scatter are a generic interface |
| 62 |
> |
!! to gather and scatter routines |
| 63 |
|
public :: gather, scatter |
| 64 |
|
public :: setupSimParallel |
| 65 |
|
public :: replanSimParallel |
| 71 |
|
public :: printComponentPlan |
| 72 |
|
public :: getMyNode |
| 73 |
|
|
| 74 |
< |
!! PUBLIC Subroutines contained in MPI module |
| 74 |
> |
!! PUBLIC Subroutines contained in MPI module |
| 75 |
|
public :: mpi_bcast |
| 76 |
|
public :: mpi_allreduce |
| 77 |
< |
! public :: mpi_reduce |
| 77 |
> |
! public :: mpi_reduce |
| 78 |
|
public :: mpi_send |
| 79 |
|
public :: mpi_recv |
| 80 |
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public :: mpi_get_processor_name |
| 81 |
|
public :: mpi_finalize |
| 82 |
|
|
| 83 |
< |
!! PUBLIC mpi variables |
| 83 |
> |
!! PUBLIC mpi variables |
| 84 |
|
public :: mpi_comm_world |
| 85 |
|
public :: mpi_character |
| 86 |
|
public :: mpi_integer |
| 87 |
+ |
public :: mpi_lor |
| 88 |
+ |
public :: mpi_logical |
| 89 |
|
public :: mpi_double_precision |
| 90 |
|
public :: mpi_sum |
| 91 |
|
public :: mpi_max |
| 94 |
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|
| 95 |
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|
| 96 |
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|
| 97 |
< |
!! Safety logical to prevent access to ComponetPlan until |
| 98 |
< |
!! set by C++. |
| 97 |
> |
!! Safety logical to prevent access to ComponetPlan until |
| 98 |
> |
!! set by C++. |
| 99 |
|
logical, save :: ComponentPlanSet = .false. |
| 100 |
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|
| 101 |
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|
| 102 |
< |
!! generic mpi error declaration. |
| 102 |
> |
!! generic mpi error declaration. |
| 103 |
|
integer, public :: mpi_err |
| 104 |
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|
| 105 |
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#ifdef PROFILE |
| 109 |
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real :: commTimeInitial,commTimeFinal |
| 110 |
|
#endif |
| 111 |
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|
| 112 |
< |
!! Include mpiComponentPlan type. mpiComponentPlan is a |
| 113 |
< |
!! dual header file for both c and fortran. |
| 112 |
> |
!! Include mpiComponentPlan type. mpiComponentPlan is a |
| 113 |
> |
!! dual header file for both c and fortran. |
| 114 |
|
#define __FORTRAN90 |
| 115 |
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#include "UseTheForce/mpiComponentPlan.h" |
| 116 |
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|
| 117 |
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|
| 118 |
< |
!! Tags used during force loop for parallel simulation |
| 118 |
> |
!! Tags used during force loop for parallel simulation |
| 119 |
|
integer, public, allocatable, dimension(:) :: AtomLocalToGlobal |
| 120 |
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integer, public, allocatable, dimension(:) :: AtomRowToGlobal |
| 121 |
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integer, public, allocatable, dimension(:) :: AtomColToGlobal |
| 123 |
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integer, public, allocatable, dimension(:) :: GroupRowToGlobal |
| 124 |
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integer, public, allocatable, dimension(:) :: GroupColToGlobal |
| 125 |
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|
| 126 |
< |
!! Logical set true if mpiSimulation has been initialized |
| 126 |
> |
!! Logical set true if mpiSimulation has been initialized |
| 127 |
|
logical, save :: isSimSet = .false. |
| 128 |
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|
| 129 |
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|
| 130 |
|
type (mpiComponentPlan), save :: mpiSim |
| 131 |
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|
| 132 |
< |
!! gs_plan contains plans for gather and scatter routines |
| 132 |
> |
!! gs_plan contains plans for gather and scatter routines |
| 133 |
|
type, public :: gs_plan |
| 134 |
|
private |
| 135 |
|
type (mpiComponentPlan), pointer :: gsComponentPlan => NULL() |
| 142 |
|
integer :: planNprocs !! Number of processors in this plan |
| 143 |
|
end type gs_plan |
| 144 |
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|
| 145 |
< |
! plans for different decompositions |
| 145 |
> |
! plans for different decompositions |
| 146 |
|
type (gs_plan), public, save :: plan_atom_row |
| 147 |
|
type (gs_plan), public, save :: plan_atom_row_3d |
| 148 |
|
type (gs_plan), public, save :: plan_atom_col |
| 156 |
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|
| 157 |
|
type (mpiComponentPlan), pointer :: simComponentPlan |
| 158 |
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|
| 159 |
< |
! interface for gather scatter routines |
| 160 |
< |
!! Generic interface for gather. |
| 161 |
< |
!! Gathers an local array into row or column array |
| 162 |
< |
!! Interface provided for integer, double and double |
| 163 |
< |
!! rank 2 arrays. |
| 159 |
> |
! interface for gather scatter routines |
| 160 |
> |
!! Generic interface for gather. |
| 161 |
> |
!! Gathers an local array into row or column array |
| 162 |
> |
!! Interface provided for integer, double and double |
| 163 |
> |
!! rank 2 arrays. |
| 164 |
|
interface gather |
| 165 |
|
module procedure gather_integer |
| 166 |
|
module procedure gather_double |
| 167 |
|
module procedure gather_double_2d |
| 168 |
|
end interface |
| 169 |
|
|
| 170 |
< |
!! Generic interface for scatter. |
| 171 |
< |
!! Scatters a row or column array, adding componets |
| 172 |
< |
!! and reducing them to a local nComponent array. |
| 173 |
< |
!! Interface provided for double and double rank=2 arrays. |
| 170 |
> |
!! Generic interface for scatter. |
| 171 |
> |
!! Scatters a row or column array, adding componets |
| 172 |
> |
!! and reducing them to a local nComponent array. |
| 173 |
> |
!! Interface provided for double and double rank=2 arrays. |
| 174 |
|
|
| 175 |
|
interface scatter |
| 176 |
|
module procedure scatter_double |
| 198 |
|
|
| 199 |
|
!write(*,*) 'mpiSim_mod thinks node', thisComponentPlan%myNode, & |
| 200 |
|
! ' has atomTags(1) = ', atomTags(1) |
| 201 |
< |
|
| 201 |
> |
|
| 202 |
|
status = 0 |
| 203 |
|
if (componentPlanSet) then |
| 204 |
|
return |
| 205 |
|
endif |
| 206 |
|
componentPlanSet = .true. |
| 207 |
< |
|
| 207 |
> |
|
| 208 |
|
!! copy c component plan to fortran |
| 209 |
|
mpiSim = thisComponentPlan |
| 210 |
|
!write(*,*) "Seting up simParallel" |
| 211 |
< |
|
| 211 |
> |
|
| 212 |
|
call make_Force_Grid(mpiSim, localStatus) |
| 213 |
|
if (localStatus /= 0) then |
| 214 |
|
write(default_error,*) "Error creating force grid" |
| 215 |
|
status = -1 |
| 216 |
|
return |
| 217 |
|
endif |
| 218 |
< |
|
| 218 |
> |
|
| 219 |
|
call updateGridComponents(mpiSim, localStatus) |
| 220 |
|
if (localStatus /= 0) then |
| 221 |
|
write(default_error,*) "Error updating grid components" |
| 234 |
|
mpiSim, mpiSim%rowComm, plan_group_row) |
| 235 |
|
call plan_gather_scatter(nDim, mpiSim%nGroupsLocal, & |
| 236 |
|
mpiSim, mpiSim%rowComm, plan_group_row_3d) |
| 237 |
< |
|
| 237 |
> |
|
| 238 |
|
call plan_gather_scatter(1, mpiSim%nAtomsLocal, & |
| 239 |
|
mpiSim, mpiSim%columnComm, plan_atom_col) |
| 240 |
|
call plan_gather_scatter(nDim, mpiSim%nAtomsLocal, & |
| 245 |
|
mpiSim, mpiSim%columnComm, plan_group_col) |
| 246 |
|
call plan_gather_scatter(nDim, mpiSim%nGroupsLocal, & |
| 247 |
|
mpiSim, mpiSim%columnComm, plan_group_col_3d) |
| 246 |
– |
|
| 247 |
– |
! Initialize tags |
| 248 |
|
|
| 249 |
+ |
! Initialize tags |
| 250 |
+ |
|
| 251 |
|
call setAtomTags(atomTags,localStatus) |
| 252 |
|
if (localStatus /= 0) then |
| 253 |
|
status = -1 |
| 263 |
|
|
| 264 |
|
isSimSet = .true. |
| 265 |
|
|
| 266 |
< |
! call printComponentPlan(mpiSim,0) |
| 266 |
> |
! call printComponentPlan(mpiSim,0) |
| 267 |
|
end subroutine setupSimParallel |
| 268 |
|
|
| 269 |
|
subroutine replanSimParallel(thisComponentPlan,status) |
| 270 |
< |
! Passed Arguments |
| 270 |
> |
! Passed Arguments |
| 271 |
|
!! mpiComponentPlan struct from C |
| 272 |
|
type (mpiComponentPlan), intent(inout) :: thisComponentPlan |
| 273 |
|
integer, intent(out) :: status |
| 280 |
|
status = -1 |
| 281 |
|
return |
| 282 |
|
endif |
| 283 |
< |
|
| 283 |
> |
|
| 284 |
|
!! Unplan Gather Scatter plans |
| 285 |
|
call unplan_gather_scatter(plan_atom_row) |
| 286 |
|
call unplan_gather_scatter(plan_atom_row_3d) |
| 305 |
|
mpiSim, mpiSim%rowComm, plan_group_row) |
| 306 |
|
call plan_gather_scatter(nDim, mpiSim%nGroupsLocal, & |
| 307 |
|
mpiSim, mpiSim%rowComm, plan_group_row_3d) |
| 308 |
< |
|
| 308 |
> |
|
| 309 |
|
call plan_gather_scatter(1, mpiSim%nAtomsLocal, & |
| 310 |
|
mpiSim, mpiSim%columnComm, plan_atom_col) |
| 311 |
|
call plan_gather_scatter(nDim, mpiSim%nAtomsLocal, & |
| 316 |
|
mpiSim, mpiSim%columnComm, plan_group_col) |
| 317 |
|
call plan_gather_scatter(nDim, mpiSim%nGroupsLocal, & |
| 318 |
|
mpiSim, mpiSim%columnComm, plan_group_col_3d) |
| 319 |
< |
|
| 319 |
> |
|
| 320 |
|
end subroutine replanSimParallel |
| 321 |
|
|
| 322 |
|
!! Updates number of row and column components for long range forces. |
| 323 |
|
subroutine updateGridComponents(thisComponentPlan, status) |
| 324 |
|
type (mpiComponentPlan) :: thisComponentPlan !! mpiComponentPlan |
| 325 |
< |
|
| 325 |
> |
|
| 326 |
|
!! Status return |
| 327 |
|
!! - 0 Success |
| 328 |
|
!! - -1 Failure |
| 341 |
|
if (thisComponentPlan%nAtomsLocal == 0) then |
| 342 |
|
status = -1 |
| 343 |
|
return |
| 344 |
< |
endif |
| 344 |
> |
endif |
| 345 |
|
if (thisComponentPlan%nGroupsLocal == 0) then |
| 346 |
|
write(*,*) 'tcp%ngl = ', thisComponentPlan%nGroupsLocal |
| 347 |
|
status = -1 |
| 348 |
|
return |
| 349 |
|
endif |
| 350 |
< |
|
| 350 |
> |
|
| 351 |
|
nAtomsLocal = thisComponentPlan%nAtomsLocal |
| 352 |
|
nGroupsLocal = thisComponentPlan%nGroupsLocal |
| 353 |
|
|
| 364 |
|
status = -1 |
| 365 |
|
return |
| 366 |
|
endif |
| 367 |
< |
|
| 367 |
> |
|
| 368 |
|
call mpi_allreduce(nGroupsLocal, nGroupsInRow, 1, mpi_integer, & |
| 369 |
|
mpi_sum, thisComponentPlan%rowComm, mpiErrors) |
| 370 |
|
if (mpiErrors /= 0) then |
| 403 |
|
integer :: columnCommunicator |
| 404 |
|
integer :: myWorldRank |
| 405 |
|
integer :: i |
| 404 |
– |
|
| 406 |
|
|
| 407 |
+ |
|
| 408 |
|
if (.not. ComponentPlanSet) return |
| 409 |
|
status = 0 |
| 410 |
< |
|
| 410 |
> |
|
| 411 |
|
!! We make a dangerous assumption here that if numberProcessors is |
| 412 |
|
!! zero, then we need to get the information from MPI. |
| 413 |
|
if (thisComponentPlan%nProcessors == 0 ) then |
| 421 |
|
status = -1 |
| 422 |
|
return |
| 423 |
|
endif |
| 424 |
< |
|
| 424 |
> |
|
| 425 |
|
else |
| 426 |
|
nWorldProcessors = thisComponentPlan%nProcessors |
| 427 |
|
myWorldRank = thisComponentPlan%myNode |
| 428 |
|
endif |
| 429 |
< |
|
| 429 |
> |
|
| 430 |
|
nColumnsMax = nint(sqrt(real(nWorldProcessors,kind=dp))) |
| 431 |
< |
|
| 431 |
> |
|
| 432 |
|
do i = 1, nColumnsMax |
| 433 |
|
if (mod(nWorldProcessors,i) == 0) nColumns = i |
| 434 |
|
end do |
| 435 |
< |
|
| 435 |
> |
|
| 436 |
|
nRows = nWorldProcessors/nColumns |
| 437 |
< |
|
| 437 |
> |
|
| 438 |
|
rowIndex = myWorldRank/nColumns |
| 439 |
< |
|
| 439 |
> |
|
| 440 |
|
call mpi_comm_split(mpi_comm_world,rowIndex,0,rowCommunicator,mpiErrors) |
| 441 |
|
if ( mpiErrors /= 0 ) then |
| 442 |
|
write(default_error,*) "MPI comm split failed at row communicator" |
| 443 |
|
status = -1 |
| 444 |
|
return |
| 445 |
|
endif |
| 446 |
< |
|
| 446 |
> |
|
| 447 |
|
columnIndex = mod(myWorldRank,nColumns) |
| 448 |
|
call mpi_comm_split(mpi_comm_world,columnIndex,0,columnCommunicator,mpiErrors) |
| 449 |
|
if ( mpiErrors /= 0 ) then |
| 451 |
|
status = -1 |
| 452 |
|
return |
| 453 |
|
endif |
| 454 |
< |
|
| 454 |
> |
|
| 455 |
|
! Set appropriate components of thisComponentPlan |
| 456 |
|
thisComponentPlan%rowComm = rowCommunicator |
| 457 |
|
thisComponentPlan%columnComm = columnCommunicator |
| 461 |
|
thisComponentPlan%nColumns = nColumns |
| 462 |
|
|
| 463 |
|
end subroutine make_Force_Grid |
| 464 |
< |
|
| 464 |
> |
|
| 465 |
|
!! initalizes a gather scatter plan |
| 466 |
|
subroutine plan_gather_scatter( nDim, nObjects, thisComponentPlan, & |
| 467 |
|
thisComm, this_plan, status) |
| 478 |
|
|
| 479 |
|
if (present(status)) status = 0 |
| 480 |
|
|
| 481 |
< |
!! Set gsComponentPlan pointer |
| 482 |
< |
!! to the componet plan we want to use for this gather scatter plan. |
| 483 |
< |
!! WARNING this could be dangerous since thisComponentPlan was origionally |
| 484 |
< |
!! allocated in C++ and there is a significant difference between c and |
| 485 |
< |
!! f95 pointers.... |
| 481 |
> |
!! Set gsComponentPlan pointer |
| 482 |
> |
!! to the componet plan we want to use for this gather scatter plan. |
| 483 |
> |
!! WARNING this could be dangerous since thisComponentPlan was origionally |
| 484 |
> |
!! allocated in C++ and there is a significant difference between c and |
| 485 |
> |
!! f95 pointers.... |
| 486 |
|
this_plan%gsComponentPlan => thisComponentPlan |
| 487 |
|
|
| 488 |
< |
! Set this plan size for displs array. |
| 488 |
> |
! Set this plan size for displs array. |
| 489 |
|
this_plan%gsPlanSize = nDim * nObjects |
| 490 |
|
|
| 491 |
< |
! Duplicate communicator for this plan |
| 491 |
> |
! Duplicate communicator for this plan |
| 492 |
|
call mpi_comm_dup(thisComm, this_plan%myPlanComm, mpi_err) |
| 493 |
|
if (mpi_err /= 0) then |
| 494 |
|
if (present(status)) status = -1 |
| 521 |
|
return |
| 522 |
|
end if |
| 523 |
|
|
| 524 |
< |
!! gather all the local sizes into a size # processors array. |
| 524 |
> |
!! gather all the local sizes into a size # processors array. |
| 525 |
|
call mpi_allgather(this_plan%gsPlanSize,1,mpi_integer,this_plan%counts, & |
| 526 |
|
1,mpi_integer,thisComm,mpi_err) |
| 527 |
|
|
| 529 |
|
if (present(status)) status = -1 |
| 530 |
|
return |
| 531 |
|
end if |
| 532 |
< |
|
| 532 |
> |
|
| 533 |
|
!! figure out the total number of particles in this plan |
| 534 |
|
this_plan%globalPlanSize = sum(this_plan%counts) |
| 535 |
< |
|
| 535 |
> |
|
| 536 |
|
!! initialize plan displacements. |
| 537 |
|
this_plan%displs(0) = 0 |
| 538 |
|
do i = 1, this_plan%planNprocs - 1,1 |
| 542 |
|
|
| 543 |
|
subroutine unplan_gather_scatter(this_plan) |
| 544 |
|
type (gs_plan), intent(inout) :: this_plan |
| 545 |
< |
|
| 545 |
> |
|
| 546 |
|
this_plan%gsComponentPlan => null() |
| 547 |
|
call mpi_comm_free(this_plan%myPlanComm,mpi_err) |
| 548 |
|
|
| 563 |
|
if (present(status)) status = 0 |
| 564 |
|
noffset = this_plan%displs(this_plan%myPlanRank) |
| 565 |
|
|
| 566 |
< |
! if (getmyNode() == 1) then |
| 567 |
< |
! write(*,*) "Node 0 printing allgatherv vars" |
| 568 |
< |
! write(*,*) "Noffset: ", noffset |
| 569 |
< |
! write(*,*) "PlanSize: ", this_plan%gsPlanSize |
| 570 |
< |
! write(*,*) "PlanComm: ", this_plan%myPlanComm |
| 571 |
< |
! end if |
| 566 |
> |
! if (getmyNode() == 1) then |
| 567 |
> |
! write(*,*) "Node 0 printing allgatherv vars" |
| 568 |
> |
! write(*,*) "Noffset: ", noffset |
| 569 |
> |
! write(*,*) "PlanSize: ", this_plan%gsPlanSize |
| 570 |
> |
! write(*,*) "PlanComm: ", this_plan%myPlanComm |
| 571 |
> |
! end if |
| 572 |
|
|
| 573 |
|
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_integer, & |
| 574 |
|
rbuffer,this_plan%counts,this_plan%displs,mpi_integer, & |
| 575 |
|
this_plan%myPlanComm, mpi_err) |
| 576 |
|
|
| 577 |
|
if (mpi_err /= 0) then |
| 578 |
< |
if (present(status)) status = -1 |
| 578 |
> |
if (present(status)) status = -1 |
| 579 |
|
endif |
| 580 |
|
|
| 581 |
|
end subroutine gather_integer |
| 603 |
|
#endif |
| 604 |
|
|
| 605 |
|
if (mpi_err /= 0) then |
| 606 |
< |
if (present(status)) status = -1 |
| 606 |
> |
if (present(status)) status = -1 |
| 607 |
|
endif |
| 608 |
|
|
| 609 |
|
end subroutine gather_double |
| 615 |
|
real( kind = DP ), dimension(:,:), intent(inout) :: rbuffer |
| 616 |
|
integer :: noffset,i,ierror |
| 617 |
|
integer, intent(out), optional :: status |
| 618 |
< |
|
| 618 |
> |
|
| 619 |
|
external mpi_allgatherv |
| 618 |
– |
|
| 619 |
– |
if (present(status)) status = 0 |
| 620 |
|
|
| 621 |
< |
! noffset = this_plan%displs(this_plan%me) |
| 621 |
> |
if (present(status)) status = 0 |
| 622 |
> |
|
| 623 |
> |
! noffset = this_plan%displs(this_plan%me) |
| 624 |
|
#ifdef PROFILE |
| 625 |
< |
call cpu_time(commTimeInitial) |
| 625 |
> |
call cpu_time(commTimeInitial) |
| 626 |
|
#endif |
| 627 |
|
|
| 628 |
|
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_double_precision, & |
| 629 |
< |
rbuffer,this_plan%counts,this_plan%displs,mpi_double_precision, & |
| 630 |
< |
this_plan%myPlanComm, mpi_err) |
| 629 |
> |
rbuffer,this_plan%counts,this_plan%displs,mpi_double_precision, & |
| 630 |
> |
this_plan%myPlanComm, mpi_err) |
| 631 |
|
|
| 632 |
|
#ifdef PROFILE |
| 633 |
|
call cpu_time(commTimeFinal) |
| 635 |
|
#endif |
| 636 |
|
|
| 637 |
|
if (mpi_err /= 0) then |
| 638 |
< |
if (present(status)) status = -1 |
| 638 |
> |
if (present(status)) status = -1 |
| 639 |
|
endif |
| 640 |
|
|
| 641 |
< |
end subroutine gather_double_2d |
| 641 |
> |
end subroutine gather_double_2d |
| 642 |
|
|
| 643 |
|
subroutine scatter_double( sbuffer, rbuffer, this_plan, status) |
| 644 |
|
|
| 648 |
|
integer, intent(out), optional :: status |
| 649 |
|
external mpi_reduce_scatter |
| 650 |
|
|
| 651 |
< |
if (present(status)) status = 0 |
| 651 |
> |
if (present(status)) status = 0 |
| 652 |
|
|
| 653 |
|
#ifdef PROFILE |
| 654 |
< |
call cpu_time(commTimeInitial) |
| 654 |
> |
call cpu_time(commTimeInitial) |
| 655 |
|
#endif |
| 656 |
|
call mpi_reduce_scatter(sbuffer,rbuffer, this_plan%counts, & |
| 657 |
|
mpi_double_precision, MPI_SUM, this_plan%myPlanComm, mpi_err) |
| 661 |
|
#endif |
| 662 |
|
|
| 663 |
|
if (mpi_err /= 0) then |
| 664 |
< |
if (present(status)) status = -1 |
| 664 |
> |
if (present(status)) status = -1 |
| 665 |
|
endif |
| 666 |
|
|
| 667 |
|
end subroutine scatter_double |
| 673 |
|
real( kind = DP ), dimension(:,:), intent(inout) :: rbuffer |
| 674 |
|
integer, intent(out), optional :: status |
| 675 |
|
external mpi_reduce_scatter |
| 676 |
< |
|
| 677 |
< |
if (present(status)) status = 0 |
| 676 |
> |
|
| 677 |
> |
if (present(status)) status = 0 |
| 678 |
|
#ifdef PROFILE |
| 679 |
< |
call cpu_time(commTimeInitial) |
| 679 |
> |
call cpu_time(commTimeInitial) |
| 680 |
|
#endif |
| 681 |
|
|
| 682 |
|
call mpi_reduce_scatter(sbuffer,rbuffer, this_plan%counts, & |
| 687 |
|
#endif |
| 688 |
|
|
| 689 |
|
if (mpi_err /= 0) then |
| 690 |
< |
if (present(status)) status = -1 |
| 690 |
> |
if (present(status)) status = -1 |
| 691 |
|
endif |
| 692 |
|
|
| 693 |
|
end subroutine scatter_double_2d |
| 694 |
< |
|
| 694 |
> |
|
| 695 |
|
subroutine setAtomTags(tags, status) |
| 696 |
|
integer, dimension(:) :: tags |
| 697 |
|
integer :: status |
| 698 |
|
|
| 699 |
|
integer :: alloc_stat |
| 700 |
< |
|
| 700 |
> |
|
| 701 |
|
integer :: nAtomsInCol |
| 702 |
|
integer :: nAtomsInRow |
| 703 |
|
|
| 704 |
|
status = 0 |
| 705 |
< |
! allocate row arrays |
| 705 |
> |
! allocate row arrays |
| 706 |
|
nAtomsInRow = getNatomsInRow(plan_atom_row) |
| 707 |
|
nAtomsInCol = getNatomsInCol(plan_atom_col) |
| 708 |
< |
|
| 708 |
> |
|
| 709 |
|
if(.not. allocated(AtomLocalToGlobal)) then |
| 710 |
|
allocate(AtomLocalToGlobal(size(tags)),STAT=alloc_stat) |
| 711 |
< |
if (alloc_stat /= 0 ) then |
| 711 |
> |
if (alloc_stat /= 0 ) then |
| 712 |
|
status = -1 |
| 713 |
|
return |
| 714 |
|
endif |
| 739 |
|
endif |
| 740 |
|
|
| 741 |
|
endif |
| 742 |
< |
! allocate column arrays |
| 742 |
> |
! allocate column arrays |
| 743 |
|
if (.not. allocated(AtomColToGlobal)) then |
| 744 |
|
allocate(AtomColToGlobal(nAtomsInCol),STAT=alloc_stat) |
| 745 |
|
if (alloc_stat /= 0 ) then |
| 754 |
|
return |
| 755 |
|
endif |
| 756 |
|
endif |
| 757 |
< |
|
| 757 |
> |
|
| 758 |
|
call gather(tags, AtomRowToGlobal, plan_atom_row) |
| 759 |
|
call gather(tags, AtomColToGlobal, plan_atom_col) |
| 760 |
< |
|
| 760 |
> |
|
| 761 |
|
end subroutine setAtomTags |
| 762 |
|
|
| 763 |
|
subroutine setGroupTags(tags, status) |
| 765 |
|
integer :: status |
| 766 |
|
|
| 767 |
|
integer :: alloc_stat |
| 768 |
< |
|
| 768 |
> |
|
| 769 |
|
integer :: nGroupsInCol |
| 770 |
|
integer :: nGroupsInRow |
| 771 |
|
|
| 773 |
|
|
| 774 |
|
nGroupsInRow = getNgroupsInRow(plan_group_row) |
| 775 |
|
nGroupsInCol = getNgroupsInCol(plan_group_col) |
| 776 |
< |
|
| 776 |
> |
|
| 777 |
|
if(allocated(GroupLocalToGlobal)) then |
| 778 |
|
deallocate(GroupLocalToGlobal) |
| 779 |
|
endif |
| 782 |
|
status = -1 |
| 783 |
|
return |
| 784 |
|
endif |
| 785 |
< |
|
| 785 |
> |
|
| 786 |
|
GroupLocalToGlobal = tags |
| 787 |
|
|
| 788 |
|
if(allocated(GroupRowToGlobal)) then |
| 802 |
|
status = -1 |
| 803 |
|
return |
| 804 |
|
endif |
| 805 |
< |
|
| 805 |
> |
|
| 806 |
|
call gather(tags, GroupRowToGlobal, plan_group_row) |
| 807 |
|
call gather(tags, GroupColToGlobal, plan_group_col) |
| 808 |
< |
|
| 808 |
> |
|
| 809 |
|
end subroutine setGroupTags |
| 810 |
< |
|
| 810 |
> |
|
| 811 |
|
function getNatomsInCol(thisplan) result(nInCol) |
| 812 |
|
type (gs_plan), intent(in) :: thisplan |
| 813 |
|
integer :: nInCol |
| 819 |
|
integer :: nInRow |
| 820 |
|
nInRow = thisplan%gsComponentPlan%nAtomsInRow |
| 821 |
|
end function getNatomsInRow |
| 822 |
< |
|
| 822 |
> |
|
| 823 |
|
function getNgroupsInCol(thisplan) result(nInCol) |
| 824 |
|
type (gs_plan), intent(in) :: thisplan |
| 825 |
|
integer :: nInCol |
| 831 |
|
integer :: nInRow |
| 832 |
|
nInRow = thisplan%gsComponentPlan%nGroupsInRow |
| 833 |
|
end function getNgroupsInRow |
| 834 |
< |
|
| 834 |
> |
|
| 835 |
|
function isMPISimSet() result(isthisSimSet) |
| 836 |
|
logical :: isthisSimSet |
| 837 |
|
if (isSimSet) then |
| 840 |
|
isthisSimSet = .false. |
| 841 |
|
endif |
| 842 |
|
end function isMPISimSet |
| 843 |
< |
|
| 843 |
> |
|
| 844 |
|
subroutine printComponentPlan(this_plan,printNode) |
| 845 |
|
|
| 846 |
|
type (mpiComponentPlan), intent(in) :: this_plan |
| 855 |
|
|
| 856 |
|
if (print_me) then |
| 857 |
|
write(default_error,*) "SetupSimParallel: writing component plan" |
| 858 |
< |
|
| 858 |
> |
|
| 859 |
|
write(default_error,*) "nMolGlobal: ", mpiSim%nMolGlobal |
| 860 |
|
write(default_error,*) "nAtomsGlobal: ", mpiSim%nAtomsGlobal |
| 861 |
|
write(default_error,*) "nAtomsLocal: ", mpiSim%nAtomsLocal |
