| 5 |
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!! |
| 6 |
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!! @author Charles F. Vardeman II |
| 7 |
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!! @author Matthew Meineke |
| 8 |
< |
!! @version $Id: mpiSimulation_module.F90,v 1.3 2003-01-20 22:36:12 chuckv Exp $, $Date: 2003-01-20 22:36:12 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
| 8 |
> |
!! @version $Id: mpiSimulation_module.F90,v 1.8 2003-02-24 21:26:54 chuckv Exp $, $Date: 2003-02-24 21:26:54 $, $Name: not supported by cvs2svn $, $Revision: 1.8 $ |
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| 13 |
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module mpiSimulation |
| 14 |
< |
#ifdef MPI |
| 14 |
> |
use definitions |
| 15 |
|
use mpi |
| 16 |
|
implicit none |
| 17 |
|
PRIVATE |
| 26 |
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public :: getNcol |
| 27 |
|
public :: getNrow |
| 28 |
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public :: isMPISimSet |
| 29 |
+ |
public :: printComponentPlan |
| 30 |
+ |
public :: getMyNode |
| 31 |
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|
| 30 |
– |
|
| 32 |
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!! PUBLIC Subroutines contained in MPI module |
| 33 |
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public :: mpi_bcast |
| 34 |
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public :: mpi_allreduce |
| 56 |
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!! generic mpi error declaration. |
| 57 |
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integer,public :: mpi_err |
| 58 |
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|
| 59 |
+ |
|
| 60 |
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|
| 59 |
– |
|
| 61 |
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!! Include mpiComponentPlan type. mpiComponentPlan is a |
| 62 |
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!! dual header file for both c and fortran. |
| 63 |
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#define __FORTRAN90 |
| 71 |
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integer ,public, allocatable, dimension(:) :: tagColumn |
| 72 |
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|
| 73 |
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!! Logical set true if mpiSimulation has been initialized |
| 74 |
< |
logical isSimSet = .false. |
| 74 |
> |
logical :: isSimSet = .false. |
| 75 |
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|
| 76 |
+ |
|
| 77 |
+ |
type (mpiComponentPlan) :: mpiSim |
| 78 |
+ |
|
| 79 |
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!! gs_plan contains plans for gather and scatter routines |
| 80 |
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type, public :: gs_plan |
| 81 |
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private |
| 94 |
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type (gs_plan), public :: plan_row3d |
| 95 |
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type (gs_plan), public :: plan_col |
| 96 |
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type (gs_plan), public :: plan_col3d |
| 97 |
+ |
type(gs_plan), public :: plan_row_Rotation |
| 98 |
+ |
type(gs_plan), public :: plan_col_Rotation |
| 99 |
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|
| 100 |
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type (mpiComponentPlan), pointer :: simComponentPlan |
| 101 |
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|
| 137 |
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!! Global reference tag for local particles |
| 138 |
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integer, dimension(ntags),intent(inout) :: tags |
| 139 |
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|
| 140 |
+ |
|
| 141 |
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status = 0 |
| 142 |
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if (componentPlanSet) then |
| 143 |
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return |
| 144 |
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endif |
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– |
|
| 145 |
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componentPlanSet = .true. |
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+ |
|
| 147 |
+ |
!! copy c component plan to fortran |
| 148 |
+ |
mpiSim = thisComponentPlan |
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+ |
write(*,*) "Seting up simParallel" |
| 150 |
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|
| 151 |
< |
call make_Force_Grid(thisComponentPlan,localStatus) |
| 151 |
> |
call make_Force_Grid(mpiSim,localStatus) |
| 152 |
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if (localStatus /= 0) then |
| 153 |
+ |
write(default_error,*) "Error creating force grid" |
| 154 |
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status = -1 |
| 155 |
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return |
| 156 |
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endif |
| 157 |
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|
| 158 |
< |
call updateGridComponents(thisComponentPlan,localStatus) |
| 158 |
> |
call updateGridComponents(mpiSim,localStatus) |
| 159 |
|
if (localStatus /= 0) then |
| 160 |
+ |
write(default_error,*) "Error updating grid components" |
| 161 |
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status = -1 |
| 162 |
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return |
| 163 |
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endif |
| 164 |
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|
| 165 |
+ |
|
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!! initialize gather and scatter plans used in this simulation |
| 167 |
< |
call plan_gather_scatter(1,thisComponentPlan%nComponentsRow,& |
| 168 |
< |
thisComponentPlan,row_comm,plan_row) |
| 169 |
< |
call plan_gather_scatter(nDim,thisComponentPlan%nComponentsRow,& |
| 170 |
< |
thisComponentPlan,row_comm,plan_row3d) |
| 171 |
< |
call plan_gather_scatter(1,thisComponentPlan%nComponentsColumn,& |
| 172 |
< |
thisComponentPlan,col_comm,plan_col) |
| 173 |
< |
call plan_gather_scatter(nDim,thisComponentPlan%nComponentsColumn,& |
| 174 |
< |
thisComponentPlan,col_comm,plan_col3d) |
| 167 |
> |
call plan_gather_scatter(1,mpiSim%myNlocal,& |
| 168 |
> |
mpiSim,mpiSim%rowComm,plan_row) |
| 169 |
> |
call plan_gather_scatter(nDim,mpiSim%myNlocal,& |
| 170 |
> |
mpiSim,mpiSim%rowComm,plan_row3d) |
| 171 |
> |
call plan_gather_scatter(9,mpiSim%myNlocal,& |
| 172 |
> |
mpiSim,mpiSim%rowComm,plan_row_Rotation) |
| 173 |
> |
call plan_gather_scatter(1,mpiSim%myNlocal,& |
| 174 |
> |
mpiSim,mpiSim%columnComm,plan_col) |
| 175 |
> |
call plan_gather_scatter(nDim,mpiSim%myNlocal,& |
| 176 |
> |
mpiSim,mpiSim%columnComm,plan_col3d) |
| 177 |
> |
call plan_gather_scatter(9,mpiSim%myNlocal,& |
| 178 |
> |
mpiSim,mpiSim%columnComm,plan_col_Rotation) |
| 179 |
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|
| 180 |
+ |
|
| 181 |
+ |
|
| 182 |
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! Initialize tags |
| 183 |
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call setTags(tags,localStatus) |
| 184 |
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if (localStatus /= 0) then |
| 186 |
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return |
| 187 |
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endif |
| 188 |
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isSimSet = .true. |
| 189 |
+ |
|
| 190 |
+ |
! call printComponentPlan(mpiSim,0) |
| 191 |
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end subroutine setupSimParallel |
| 192 |
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|
| 193 |
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subroutine replanSimParallel(thisComponentPlan,status) |
| 195 |
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!! mpiComponentPlan struct from C |
| 196 |
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type (mpiComponentPlan), intent(inout) :: thisComponentPlan |
| 197 |
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integer, intent(out) :: status |
| 198 |
< |
integer, intnet(out) :: localStatus |
| 199 |
< |
|
| 198 |
> |
integer :: localStatus |
| 199 |
> |
integer :: mpierror |
| 200 |
|
status = 0 |
| 201 |
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|
| 202 |
|
call updateGridComponents(thisComponentPlan,localStatus) |
| 208 |
|
!! Unplan Gather Scatter plans |
| 209 |
|
call unplan_gather_scatter(plan_row) |
| 210 |
|
call unplan_gather_scatter(plan_row3d) |
| 211 |
+ |
call unplan_gather_scatter(plan_row_Rotation) |
| 212 |
|
call unplan_gather_scatter(plan_col) |
| 213 |
|
call unplan_gather_scatter(plan_col3d) |
| 214 |
+ |
call unplan_gather_scatter(plan_col_Rotation) |
| 215 |
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|
| 193 |
– |
|
| 216 |
|
!! initialize gather and scatter plans used in this simulation |
| 217 |
< |
call plan_gather_scatter(1,thisComponentPlan%nComponentsRow,& |
| 218 |
< |
thisComponentPlan,row_comm,plan_row) |
| 219 |
< |
call plan_gather_scatter(nDim,thisComponentPlan%nComponentsRow,& |
| 220 |
< |
thisComponentPlan,row_comm,plan_row3d) |
| 221 |
< |
call plan_gather_scatter(1,thisComponentPlan%nComponentsColumn,& |
| 222 |
< |
thisComponentPlan,col_comm,plan_col) |
| 223 |
< |
call plan_gather_scatter(nDim,thisComponentPlan%nComponentsColumn,& |
| 224 |
< |
thisComponentPlan,col_comm,plan_col3d) |
| 217 |
> |
call plan_gather_scatter(1,thisComponentPlan%myNlocal,& |
| 218 |
> |
thisComponentPlan,thisComponentPlan%rowComm,plan_row) |
| 219 |
> |
call plan_gather_scatter(nDim,thisComponentPlan%myNlocal,& |
| 220 |
> |
thisComponentPlan,thisComponentPlan%rowComm,plan_row3d) |
| 221 |
> |
call plan_gather_scatter(9,thisComponentPlan%myNlocal,& |
| 222 |
> |
thisComponentPlan,thisComponentPlan%rowComm,plan_row_Rotation) |
| 223 |
> |
call plan_gather_scatter(1,thisComponentPlan%myNlocal,& |
| 224 |
> |
thisComponentPlan,thisComponentPlan%columnComm,plan_col) |
| 225 |
> |
call plan_gather_scatter(nDim,thisComponentPlan%myNlocal,& |
| 226 |
> |
thisComponentPlan,thisComponentPlan%rowComm,plan_col3d) |
| 227 |
> |
call plan_gather_scatter(9,thisComponentPlan%myNlocal,& |
| 228 |
> |
thisComponentPlan,thisComponentPlan%rowComm,plan_col_Rotation) |
| 229 |
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|
| 230 |
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|
| 231 |
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|
| 241 |
|
integer, intent(out) :: status |
| 242 |
|
integer :: nComponentsLocal |
| 243 |
|
integer :: nComponentsRow = 0 |
| 244 |
< |
integer :: nComponensColumn = 0 |
| 244 |
> |
integer :: nComponentsColumn = 0 |
| 245 |
|
integer :: mpiErrors |
| 246 |
|
|
| 247 |
|
status = 0 |
| 255 |
|
nComponentsLocal = thisComponentPlan%myNlocal |
| 256 |
|
|
| 257 |
|
call mpi_allreduce(nComponentsLocal,nComponentsRow,1,mpi_integer,& |
| 258 |
< |
mpi_sum,thisComponentPlan%rowComm,mpiError) |
| 258 |
> |
mpi_sum,thisComponentPlan%rowComm,mpiErrors) |
| 259 |
|
if (mpiErrors /= 0) then |
| 260 |
|
status = -1 |
| 261 |
|
return |
| 262 |
|
endif |
| 263 |
|
|
| 264 |
|
call mpi_allreduce(nComponentsLocal,nComponentsColumn,1,mpi_integer, & |
| 265 |
< |
mpi_sum,thisComponentPlan%columnComm,mpiError) |
| 265 |
> |
mpi_sum,thisComponentPlan%columnComm,mpiErrors) |
| 266 |
|
if (mpiErrors /= 0) then |
| 267 |
|
status = -1 |
| 268 |
|
return |
| 295 |
|
|
| 296 |
|
if (.not. ComponentPlanSet) return |
| 297 |
|
status = 0 |
| 298 |
< |
|
| 298 |
> |
|
| 299 |
|
!! We make a dangerous assumption here that if numberProcessors is |
| 300 |
|
!! zero, then we need to get the information from MPI. |
| 301 |
|
if (thisComponentPlan%numberProcessors == 0 ) then |
| 312 |
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|
| 313 |
|
else |
| 314 |
|
nWorldProcessors = thisComponentPlan%numberProcessors |
| 315 |
< |
myWorldRank = thisComponentPlan%myRank |
| 315 |
> |
myWorldRank = thisComponentPlan%myNode |
| 316 |
|
endif |
| 317 |
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|
| 318 |
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|
| 327 |
|
nRows = nWorldProcessors/nColumns |
| 328 |
|
|
| 329 |
|
rowIndex = myWorldRank/nColumns |
| 330 |
< |
call mpi_comm_split(mpi_comm_world,rowIndex,0,rowCommunicator,mpiError) |
| 330 |
> |
|
| 331 |
> |
|
| 332 |
> |
|
| 333 |
> |
call mpi_comm_split(mpi_comm_world,rowIndex,0,rowCommunicator,mpiErrors) |
| 334 |
|
if ( mpiErrors /= 0 ) then |
| 335 |
+ |
write(default_error,*) "MPI comm split failed at row communicator" |
| 336 |
|
status = -1 |
| 337 |
|
return |
| 338 |
|
endif |
| 339 |
|
|
| 340 |
|
columnIndex = mod(myWorldRank,nColumns) |
| 341 |
< |
call mpi_comm_split(mpi_comm_world,columnIndex,0,columnCommunicator,mpiError) |
| 341 |
> |
call mpi_comm_split(mpi_comm_world,columnIndex,0,columnCommunicator,mpiErrors) |
| 342 |
|
if ( mpiErrors /= 0 ) then |
| 343 |
+ |
write(default_error,*) "MPI comm split faild at columnCommunicator" |
| 344 |
|
status = -1 |
| 345 |
|
return |
| 346 |
|
endif |
| 372 |
|
integer :: i,junk |
| 373 |
|
|
| 374 |
|
if (present(status)) status = 0 |
| 375 |
+ |
|
| 376 |
|
|
| 377 |
|
|
| 378 |
|
!! Set gsComponetPlan pointer |
| 380 |
|
!! WARNING this could be dangerous since thisComponentPlan was origionally |
| 381 |
|
!! allocated in C++ and there is a significant difference between c and |
| 382 |
|
!! f95 pointers.... |
| 383 |
< |
gsComponentPlan => thisComponetPlan |
| 383 |
> |
this_plan%gsComponentPlan => thisComponentPlan |
| 384 |
|
|
| 385 |
|
! Set this plan size for displs array. |
| 386 |
|
this_plan%gsPlanSize = nDim * nComponents |
| 419 |
|
end if |
| 420 |
|
|
| 421 |
|
!! gather all the local sizes into a size # processors array. |
| 422 |
< |
call mpi_allgather(gs_plan%gsPlanSize,1,mpi_integer,this_plan%counts, & |
| 423 |
< |
1,mpi_integer,comm,mpi_err) |
| 422 |
> |
call mpi_allgather(this_plan%gsPlanSize,1,mpi_integer,this_plan%counts, & |
| 423 |
> |
1,mpi_integer,thisComm,mpi_err) |
| 424 |
|
|
| 425 |
|
if (mpi_err /= 0) then |
| 426 |
|
if (present(status)) status = -1 |
| 438 |
|
this_plan%displs(i) = this_plan%displs(i-1) + this_plan%counts(i-1) |
| 439 |
|
end do |
| 440 |
|
|
| 441 |
+ |
|
| 442 |
|
end subroutine plan_gather_scatter |
| 443 |
|
|
| 444 |
|
|
| 447 |
|
|
| 448 |
|
|
| 449 |
|
this_plan%gsComponentPlan => null() |
| 450 |
< |
call mpi_comm_free(this_plan%comm,mpi_err) |
| 450 |
> |
call mpi_comm_free(this_plan%myPlanComm,mpi_err) |
| 451 |
|
|
| 452 |
|
deallocate(this_plan%counts) |
| 453 |
|
deallocate(this_plan%displs) |
| 461 |
|
integer, dimension(:), intent(in) :: rbuffer |
| 462 |
|
integer :: noffset |
| 463 |
|
integer, intent(out), optional :: status |
| 464 |
+ |
integer :: i |
| 465 |
|
|
| 466 |
+ |
|
| 467 |
+ |
|
| 468 |
|
if (present(status)) status = 0 |
| 469 |
|
noffset = this_plan%displs(this_plan%myPlanRank) |
| 470 |
|
|
| 471 |
+ |
! if (getmyNode() == 1) then |
| 472 |
+ |
! write(*,*) "Node 0 printing allgatherv vars" |
| 473 |
+ |
! write(*,*) "Noffset: ", noffset |
| 474 |
+ |
! write(*,*) "PlanSize: ", this_plan%gsPlanSize |
| 475 |
+ |
! write(*,*) "PlanComm: ", this_plan%myPlanComm |
| 476 |
+ |
! end if |
| 477 |
+ |
|
| 478 |
|
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_integer, & |
| 479 |
|
rbuffer,this_plan%counts,this_plan%displs,mpi_integer, & |
| 480 |
|
this_plan%myPlanComm, mpi_err) |
| 493 |
|
integer :: noffset |
| 494 |
|
integer, intent(out), optional :: status |
| 495 |
|
|
| 496 |
+ |
|
| 497 |
|
if (present(status)) status = 0 |
| 498 |
< |
noffset = this_plan%displs(this_plan%me) |
| 498 |
> |
noffset = this_plan%displs(this_plan%myPlanRank) |
| 499 |
|
|
| 500 |
|
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_double_precision, & |
| 501 |
|
rbuffer,this_plan%counts,this_plan%displs,mpi_double_precision, & |
| 570 |
|
|
| 571 |
|
|
| 572 |
|
subroutine setTags(tags,status) |
| 573 |
< |
integer, dimension(:) tags |
| 573 |
> |
integer, dimension(:) :: tags |
| 574 |
|
integer :: status |
| 575 |
|
|
| 576 |
|
integer :: alloc_stat |
| 577 |
|
|
| 578 |
+ |
integer :: ncol |
| 579 |
+ |
integer :: nrow |
| 580 |
+ |
|
| 581 |
|
status = 0 |
| 582 |
|
! allocate row arrays |
| 583 |
+ |
nrow = getNrow(plan_row) |
| 584 |
+ |
ncol = getNcol(plan_col) |
| 585 |
+ |
|
| 586 |
|
if (.not. allocated(tagRow)) then |
| 587 |
< |
allocate(tagRow(getNrow(plan_row)),STAT=alloc_stat) |
| 587 |
> |
allocate(tagRow(nrow),STAT=alloc_stat) |
| 588 |
|
if (alloc_stat /= 0 ) then |
| 589 |
|
status = -1 |
| 590 |
|
return |
| 591 |
|
endif |
| 592 |
|
else |
| 593 |
|
deallocate(tagRow) |
| 594 |
< |
allocate(tagRow(getNrow(plan_row)),STAT=alloc_stat) |
| 594 |
> |
allocate(tagRow(nrow),STAT=alloc_stat) |
| 595 |
|
if (alloc_stat /= 0 ) then |
| 596 |
|
status = -1 |
| 597 |
|
return |
| 599 |
|
|
| 600 |
|
endif |
| 601 |
|
! allocate column arrays |
| 602 |
< |
if (.not. allocated(tagCol)) then |
| 603 |
< |
allocate(tagCol(getNcol(plan_col)),STAT=alloc_stat) |
| 602 |
> |
if (.not. allocated(tagColumn)) then |
| 603 |
> |
allocate(tagColumn(ncol),STAT=alloc_stat) |
| 604 |
|
if (alloc_stat /= 0 ) then |
| 605 |
|
status = -1 |
| 606 |
|
return |
| 607 |
|
endif |
| 608 |
|
else |
| 609 |
< |
deallocate(tagCol) |
| 610 |
< |
allocate(tagCol(getNcol(plan_col)),STAT=alloc_stat) |
| 609 |
> |
deallocate(tagColumn) |
| 610 |
> |
allocate(tagColumn(ncol),STAT=alloc_stat) |
| 611 |
|
if (alloc_stat /= 0 ) then |
| 612 |
|
status = -1 |
| 613 |
|
return |
| 615 |
|
endif |
| 616 |
|
|
| 617 |
|
call gather(tags,tagRow,plan_row) |
| 618 |
< |
call gather(tags,tagCol,plan_col) |
| 618 |
> |
call gather(tags,tagColumn,plan_col) |
| 619 |
|
|
| 620 |
|
|
| 621 |
|
end subroutine setTags |
| 622 |
|
|
| 623 |
< |
function getNcol(thisplan) result(ncol) |
| 624 |
< |
type (gsPlan) :: thisplan |
| 623 |
> |
pure function getNcol(thisplan) result(ncol) |
| 624 |
> |
type (gs_plan), intent(in) :: thisplan |
| 625 |
|
integer :: ncol |
| 626 |
< |
ncol = thisplan%gsComponentPlan%nComponentsCol |
| 626 |
> |
ncol = thisplan%gsComponentPlan%nComponentsColumn |
| 627 |
|
end function getNcol |
| 628 |
|
|
| 629 |
< |
function getNrow(thisplan) result(ncol) |
| 630 |
< |
type (gsPlan) :: thisplan |
| 629 |
> |
pure function getNrow(thisplan) result(ncol) |
| 630 |
> |
type (gs_plan), intent(in) :: thisplan |
| 631 |
|
integer :: ncol |
| 632 |
|
ncol = thisplan%gsComponentPlan%nComponentsrow |
| 633 |
|
end function getNrow |
| 634 |
|
|
| 635 |
< |
logical function isMPISimSet() result(isthisSimSet) |
| 635 |
> |
function isMPISimSet() result(isthisSimSet) |
| 636 |
|
logical :: isthisSimSet |
| 637 |
|
if (isSimSet) then |
| 638 |
|
isthisSimSet = .true. |
| 642 |
|
end function isMPISimSet |
| 643 |
|
|
| 644 |
|
|
| 645 |
< |
|
| 646 |
< |
#endif |
| 645 |
> |
|
| 646 |
> |
subroutine printComponentPlan(this_plan,printNode) |
| 647 |
> |
|
| 648 |
> |
type (mpiComponentPlan), intent(in) :: this_plan |
| 649 |
> |
integer, optional :: printNode |
| 650 |
> |
logical :: print_me = .false. |
| 651 |
> |
|
| 652 |
> |
if (present(printNode)) then |
| 653 |
> |
if (printNode == mpiSim%myNode) print_me = .true. |
| 654 |
> |
else |
| 655 |
> |
print_me = .true. |
| 656 |
> |
endif |
| 657 |
> |
|
| 658 |
> |
if (print_me) then |
| 659 |
> |
write(default_error,*) "SetupSimParallel: writing component plan" |
| 660 |
> |
|
| 661 |
> |
write(default_error,*) "nMolGlobal: ", mpiSim%nMolGlobal |
| 662 |
> |
write(default_error,*) "nAtomsGlobal: ", mpiSim%nAtomsGlobal |
| 663 |
> |
write(default_error,*) "nBondGlobal: ", mpiSim%nBondsGlobal |
| 664 |
> |
write(default_error,*) "nTorsionsGlobal: ", mpiSim%nTorsionsGlobal |
| 665 |
> |
write(default_error,*) "nSRIGlobal: ", mpiSim%nSRIGlobal |
| 666 |
> |
write(default_error,*) "myMolStart: ", mpiSim%myMolStart |
| 667 |
> |
write(default_error,*) "myMolEnd: ", mpiSim%myMolEnd |
| 668 |
> |
write(default_error,*) "myMol: ", mpiSim%myMol |
| 669 |
> |
write(default_error,*) "myNlocal: ", mpiSim%myNlocal |
| 670 |
> |
write(default_error,*) "myNode: ", mpiSim%myNode |
| 671 |
> |
write(default_error,*) "numberProcessors: ", mpiSim%numberProcessors |
| 672 |
> |
write(default_error,*) "rowComm: ", mpiSim%rowComm |
| 673 |
> |
write(default_error,*) "columnComm: ", mpiSim%columnComm |
| 674 |
> |
write(default_error,*) "numberRows: ", mpiSim%numberRows |
| 675 |
> |
write(default_error,*) "numberColumns: ", mpiSim%numberColumns |
| 676 |
> |
write(default_error,*) "nComponentsRow: ", mpiSim%nComponentsRow |
| 677 |
> |
write(default_error,*) "nComponentsColumn: ", mpiSim%nComponentsColumn |
| 678 |
> |
write(default_error,*) "rowIndex: ", mpiSim%rowIndex |
| 679 |
> |
write(default_error,*) "columnIndex: ", mpiSim%columnIndex |
| 680 |
> |
endif |
| 681 |
> |
end subroutine printComponentPlan |
| 682 |
> |
|
| 683 |
> |
function getMyNode() result(myNode) |
| 684 |
> |
integer :: myNode |
| 685 |
> |
myNode = mpiSim%myNode |
| 686 |
> |
end function getMyNode |
| 687 |
> |
|
| 688 |
> |
|
| 689 |
|
end module mpiSimulation |
| 690 |
|
|
