| 1 |
!! |
| 2 |
!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
| 3 |
!! |
| 4 |
!! The University of Notre Dame grants you ("Licensee") a |
| 5 |
!! non-exclusive, royalty free, license to use, modify and |
| 6 |
!! redistribute this software in source and binary code form, provided |
| 7 |
!! that the following conditions are met: |
| 8 |
!! |
| 9 |
!! 1. Redistributions of source code must retain the above copyright |
| 10 |
!! notice, this list of conditions and the following disclaimer. |
| 11 |
!! |
| 12 |
!! 2. Redistributions in binary form must reproduce the above copyright |
| 13 |
!! notice, this list of conditions and the following disclaimer in the |
| 14 |
!! documentation and/or other materials provided with the |
| 15 |
!! distribution. |
| 16 |
!! |
| 17 |
!! This software is provided "AS IS," without a warranty of any |
| 18 |
!! kind. All express or implied conditions, representations and |
| 19 |
!! warranties, including any implied warranty of merchantability, |
| 20 |
!! fitness for a particular purpose or non-infringement, are hereby |
| 21 |
!! excluded. The University of Notre Dame and its licensors shall not |
| 22 |
!! be liable for any damages suffered by licensee as a result of |
| 23 |
!! using, modifying or distributing the software or its |
| 24 |
!! derivatives. In no event will the University of Notre Dame or its |
| 25 |
!! licensors be liable for any lost revenue, profit or data, or for |
| 26 |
!! direct, indirect, special, consequential, incidental or punitive |
| 27 |
!! damages, however caused and regardless of the theory of liability, |
| 28 |
!! arising out of the use of or inability to use software, even if the |
| 29 |
!! University of Notre Dame has been advised of the possibility of |
| 30 |
!! such damages. |
| 31 |
!! |
| 32 |
!! SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
| 33 |
!! research, please cite the appropriate papers when you publish your |
| 34 |
!! work. Good starting points are: |
| 35 |
!! |
| 36 |
!! [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
!! [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
!! [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
!! [4] Vardeman & Gezelter, in progress (2009). |
| 40 |
!! |
| 41 |
|
| 42 |
|
| 43 |
!! MPI support for long range forces using force decomposition |
| 44 |
!! on a square grid of processors. |
| 45 |
!! Corresponds to mpiSimulation.cpp for C++ |
| 46 |
!! mpi_module also contains a private interface for mpi f90 routines. |
| 47 |
!! |
| 48 |
!! @author Charles F. Vardeman II |
| 49 |
!! @author Matthew Meineke |
| 50 |
!! @version $Id$, $Date$, $Name: not supported by cvs2svn $, $Revision$ |
| 51 |
|
| 52 |
module mpiSimulation |
| 53 |
use definitions |
| 54 |
use status |
| 55 |
#ifdef IS_MPI |
| 56 |
use OpenMDMPI |
| 57 |
implicit none |
| 58 |
PRIVATE |
| 59 |
#endif |
| 60 |
|
| 61 |
|
| 62 |
!! Include mpiComponentPlan type. mpiComponentPlan is a |
| 63 |
!! dual header file for both c and fortran. |
| 64 |
#define __FORTRAN90 |
| 65 |
#include "UseTheForce/mpiComponentPlan.h" |
| 66 |
public :: setupSimParallel |
| 67 |
|
| 68 |
#ifdef IS_MPI |
| 69 |
|
| 70 |
!! PUBLIC Subroutines contained in this module |
| 71 |
!! gather and scatter are a generic interface |
| 72 |
!! to gather and scatter routines |
| 73 |
public :: gather, scatter |
| 74 |
public :: setupSimParallel |
| 75 |
public :: replanSimParallel |
| 76 |
public :: getNatomsInCol |
| 77 |
public :: getNatomsInRow |
| 78 |
public :: getNgroupsInCol |
| 79 |
public :: getNgroupsInRow |
| 80 |
public :: isMPISimSet |
| 81 |
public :: printComponentPlan |
| 82 |
public :: getMyNode |
| 83 |
|
| 84 |
!! PUBLIC Subroutines contained in MPI module |
| 85 |
public :: mpi_bcast |
| 86 |
public :: mpi_allreduce |
| 87 |
! public :: mpi_reduce |
| 88 |
public :: mpi_send |
| 89 |
public :: mpi_recv |
| 90 |
public :: mpi_get_processor_name |
| 91 |
public :: mpi_finalize |
| 92 |
|
| 93 |
!! PUBLIC mpi variables |
| 94 |
public :: mpi_comm_world |
| 95 |
public :: mpi_character |
| 96 |
public :: mpi_integer |
| 97 |
public :: mpi_lor |
| 98 |
public :: mpi_logical |
| 99 |
public :: mpi_real |
| 100 |
public :: mpi_double_precision |
| 101 |
public :: mpi_sum |
| 102 |
public :: mpi_max |
| 103 |
public :: mpi_status_size |
| 104 |
public :: mpi_any_source |
| 105 |
|
| 106 |
|
| 107 |
|
| 108 |
!! Safety logical to prevent access to ComponetPlan until |
| 109 |
!! set by C++. |
| 110 |
logical, save :: ComponentPlanSet = .false. |
| 111 |
|
| 112 |
|
| 113 |
!! generic mpi error declaration. |
| 114 |
integer, public :: mpi_err |
| 115 |
character(len = statusMsgSize) :: errMsg |
| 116 |
|
| 117 |
#ifdef PROFILE |
| 118 |
public :: printCommTime |
| 119 |
public :: getCommTime |
| 120 |
real,save :: commTime = 0.0 |
| 121 |
real :: commTimeInitial,commTimeFinal |
| 122 |
#endif |
| 123 |
|
| 124 |
|
| 125 |
!! Tags used during force loop for parallel simulation |
| 126 |
integer, public, allocatable, dimension(:) :: AtomLocalToGlobal |
| 127 |
integer, public, allocatable, dimension(:) :: AtomRowToGlobal |
| 128 |
integer, public, allocatable, dimension(:) :: AtomColToGlobal |
| 129 |
integer, public, allocatable, dimension(:) :: AtomGlobalToLocal |
| 130 |
integer, public, allocatable, dimension(:) :: GroupLocalToGlobal |
| 131 |
integer, public, allocatable, dimension(:) :: GroupRowToGlobal |
| 132 |
integer, public, allocatable, dimension(:) :: GroupColToGlobal |
| 133 |
|
| 134 |
!! Logical set true if mpiSimulation has been initialized |
| 135 |
logical, save :: isSimSet = .false. |
| 136 |
|
| 137 |
|
| 138 |
type (mpiComponentPlan), save :: mpiSim |
| 139 |
|
| 140 |
!! gs_plan contains plans for gather and scatter routines |
| 141 |
type, public :: gs_plan |
| 142 |
private |
| 143 |
type (mpiComponentPlan), pointer :: gsComponentPlan => NULL() |
| 144 |
integer :: gsPlanSize !! size of this plan (nDim*nComponents) |
| 145 |
integer :: globalPlanSize !! size of all components in plan |
| 146 |
integer, dimension(:), pointer :: displs !! Displacements array for mpi indexed from 0. |
| 147 |
integer, dimension(:), pointer :: counts !! Counts array for mpi indexed from 0. |
| 148 |
integer :: myPlanComm !! My communicator for this plan |
| 149 |
integer :: myPlanRank !! My rank in this plan |
| 150 |
integer :: planNprocs !! Number of processors in this plan |
| 151 |
end type gs_plan |
| 152 |
|
| 153 |
! plans for different decompositions |
| 154 |
type (gs_plan), public, save :: plan_atom_row |
| 155 |
type (gs_plan), public, save :: plan_atom_row_3d |
| 156 |
type (gs_plan), public, save :: plan_atom_col |
| 157 |
type (gs_plan), public, save :: plan_atom_col_3d |
| 158 |
type (gs_plan), public, save :: plan_atom_row_Rotation |
| 159 |
type (gs_plan), public, save :: plan_atom_col_Rotation |
| 160 |
type (gs_plan), public, save :: plan_group_row |
| 161 |
type (gs_plan), public, save :: plan_group_col |
| 162 |
type (gs_plan), public, save :: plan_group_row_3d |
| 163 |
type (gs_plan), public, save :: plan_group_col_3d |
| 164 |
|
| 165 |
type (mpiComponentPlan), pointer :: simComponentPlan |
| 166 |
|
| 167 |
! interface for gather scatter routines |
| 168 |
!! Generic interface for gather. |
| 169 |
!! Gathers an local array into row or column array |
| 170 |
!! Interface provided for integer, double and double |
| 171 |
!! rank 2 arrays. |
| 172 |
interface gather |
| 173 |
module procedure gather_integer |
| 174 |
module procedure gather_double |
| 175 |
module procedure gather_double_2d |
| 176 |
end interface |
| 177 |
|
| 178 |
!! Generic interface for scatter. |
| 179 |
!! Scatters a row or column array, adding componets |
| 180 |
!! and reducing them to a local nComponent array. |
| 181 |
!! Interface provided for double and double rank=2 arrays. |
| 182 |
|
| 183 |
interface scatter |
| 184 |
module procedure scatter_double |
| 185 |
module procedure scatter_double_2d |
| 186 |
end interface |
| 187 |
|
| 188 |
|
| 189 |
|
| 190 |
contains |
| 191 |
|
| 192 |
!! Sets up mpiComponentPlan with structure passed from C++. |
| 193 |
subroutine setupSimParallel(thisComponentPlan, nAtomTags, atomTags, & |
| 194 |
nGroupTags, groupTags, status) |
| 195 |
!! Passed Arguments |
| 196 |
!! mpiComponentPlan struct from C |
| 197 |
type (mpiComponentPlan), intent(inout) :: thisComponentPlan |
| 198 |
!! Number of tags passed |
| 199 |
integer, intent(in) :: nAtomTags, nGroupTags |
| 200 |
!! Result status, 0 = normal, -1 = error |
| 201 |
integer, intent(out) :: status |
| 202 |
integer :: localStatus |
| 203 |
!! Global reference tag for local particles |
| 204 |
integer, dimension(nAtomTags), intent(inout) :: atomTags |
| 205 |
integer, dimension(nGroupTags), intent(inout) :: groupTags |
| 206 |
|
| 207 |
!write(*,*) 'mpiSim_mod thinks node', thisComponentPlan%myNode, & |
| 208 |
! ' has atomTags(1) = ', atomTags(1) |
| 209 |
|
| 210 |
status = 0 |
| 211 |
if (componentPlanSet) then |
| 212 |
return |
| 213 |
endif |
| 214 |
componentPlanSet = .true. |
| 215 |
|
| 216 |
!! copy c component plan to fortran |
| 217 |
mpiSim = thisComponentPlan |
| 218 |
|
| 219 |
call make_Force_Grid(mpiSim, localStatus) |
| 220 |
if (localStatus /= 0) then |
| 221 |
write(errMsg, *) 'An error in making the force grid has occurred' |
| 222 |
call handleError("setupSimParallel", errMsg) |
| 223 |
status = -1 |
| 224 |
return |
| 225 |
endif |
| 226 |
|
| 227 |
call updateGridComponents(mpiSim, localStatus) |
| 228 |
if (localStatus /= 0) then |
| 229 |
write(errMsg,*) "Error updating grid components" |
| 230 |
call handleError("setupSimParallel", errMsg) |
| 231 |
status = -1 |
| 232 |
return |
| 233 |
endif |
| 234 |
|
| 235 |
!! initialize gather and scatter plans used in this simulation |
| 236 |
call plan_gather_scatter(1, mpiSim%nAtomsLocal, & |
| 237 |
mpiSim, mpiSim%rowComm, plan_atom_row) |
| 238 |
call plan_gather_scatter(nDim, mpiSim%nAtomsLocal, & |
| 239 |
mpiSim, mpiSim%rowComm, plan_atom_row_3d) |
| 240 |
call plan_gather_scatter(9, mpiSim%nAtomsLocal, & |
| 241 |
mpiSim, mpiSim%rowComm, plan_atom_row_Rotation) |
| 242 |
call plan_gather_scatter(1, mpiSim%nGroupsLocal, & |
| 243 |
mpiSim, mpiSim%rowComm, plan_group_row) |
| 244 |
call plan_gather_scatter(nDim, mpiSim%nGroupsLocal, & |
| 245 |
mpiSim, mpiSim%rowComm, plan_group_row_3d) |
| 246 |
|
| 247 |
call plan_gather_scatter(1, mpiSim%nAtomsLocal, & |
| 248 |
mpiSim, mpiSim%columnComm, plan_atom_col) |
| 249 |
call plan_gather_scatter(nDim, mpiSim%nAtomsLocal, & |
| 250 |
mpiSim, mpiSim%columnComm, plan_atom_col_3d) |
| 251 |
call plan_gather_scatter(9, mpiSim%nAtomsLocal, & |
| 252 |
mpiSim, mpiSim%columnComm, plan_atom_col_Rotation) |
| 253 |
call plan_gather_scatter(1, mpiSim%nGroupsLocal, & |
| 254 |
mpiSim, mpiSim%columnComm, plan_group_col) |
| 255 |
call plan_gather_scatter(nDim, mpiSim%nGroupsLocal, & |
| 256 |
mpiSim, mpiSim%columnComm, plan_group_col_3d) |
| 257 |
|
| 258 |
! Initialize tags |
| 259 |
|
| 260 |
call setAtomTags(atomTags,localStatus) |
| 261 |
if (localStatus /= 0) then |
| 262 |
write(errMsg, *) 'An error in setting Atom Tags has occured' |
| 263 |
call handleError("setupSimParallel", errMsg) |
| 264 |
status = -1 |
| 265 |
return |
| 266 |
endif |
| 267 |
|
| 268 |
|
| 269 |
call setGroupTags(groupTags,localStatus) |
| 270 |
if (localStatus /= 0) then |
| 271 |
write(errMsg, *) 'An error in setting Group Tags has occured' |
| 272 |
call handleError("setupSimParallel", errMsg) |
| 273 |
status = -1 |
| 274 |
return |
| 275 |
endif |
| 276 |
|
| 277 |
isSimSet = .true. |
| 278 |
|
| 279 |
! call printComponentPlan(mpiSim,0) |
| 280 |
end subroutine setupSimParallel |
| 281 |
|
| 282 |
subroutine replanSimParallel(thisComponentPlan,status) |
| 283 |
! Passed Arguments |
| 284 |
!! mpiComponentPlan struct from C |
| 285 |
type (mpiComponentPlan), intent(inout) :: thisComponentPlan |
| 286 |
integer, intent(out) :: status |
| 287 |
integer :: localStatus |
| 288 |
integer :: mpierror |
| 289 |
status = 0 |
| 290 |
|
| 291 |
call updateGridComponents(thisComponentPlan,localStatus) |
| 292 |
if (localStatus /= 0) then |
| 293 |
status = -1 |
| 294 |
return |
| 295 |
endif |
| 296 |
|
| 297 |
!! Unplan Gather Scatter plans |
| 298 |
call unplan_gather_scatter(plan_atom_row) |
| 299 |
call unplan_gather_scatter(plan_atom_row_3d) |
| 300 |
call unplan_gather_scatter(plan_atom_row_Rotation) |
| 301 |
call unplan_gather_scatter(plan_group_row) |
| 302 |
call unplan_gather_scatter(plan_group_row_3d) |
| 303 |
|
| 304 |
call unplan_gather_scatter(plan_atom_col) |
| 305 |
call unplan_gather_scatter(plan_atom_col_3d) |
| 306 |
call unplan_gather_scatter(plan_atom_col_Rotation) |
| 307 |
call unplan_gather_scatter(plan_group_col) |
| 308 |
call unplan_gather_scatter(plan_group_col_3d) |
| 309 |
|
| 310 |
!! initialize gather and scatter plans used in this simulation |
| 311 |
call plan_gather_scatter(1, mpiSim%nAtomsLocal, & |
| 312 |
mpiSim, mpiSim%rowComm, plan_atom_row) |
| 313 |
call plan_gather_scatter(nDim, mpiSim%nAtomsLocal, & |
| 314 |
mpiSim, mpiSim%rowComm, plan_atom_row_3d) |
| 315 |
call plan_gather_scatter(9, mpiSim%nAtomsLocal, & |
| 316 |
mpiSim, mpiSim%rowComm, plan_atom_row_Rotation) |
| 317 |
call plan_gather_scatter(1, mpiSim%nGroupsLocal, & |
| 318 |
mpiSim, mpiSim%rowComm, plan_group_row) |
| 319 |
call plan_gather_scatter(nDim, mpiSim%nGroupsLocal, & |
| 320 |
mpiSim, mpiSim%rowComm, plan_group_row_3d) |
| 321 |
|
| 322 |
call plan_gather_scatter(1, mpiSim%nAtomsLocal, & |
| 323 |
mpiSim, mpiSim%columnComm, plan_atom_col) |
| 324 |
call plan_gather_scatter(nDim, mpiSim%nAtomsLocal, & |
| 325 |
mpiSim, mpiSim%columnComm, plan_atom_col_3d) |
| 326 |
call plan_gather_scatter(9, mpiSim%nAtomsLocal, & |
| 327 |
mpiSim, mpiSim%columnComm, plan_atom_col_Rotation) |
| 328 |
call plan_gather_scatter(1, mpiSim%nGroupsLocal, & |
| 329 |
mpiSim, mpiSim%columnComm, plan_group_col) |
| 330 |
call plan_gather_scatter(nDim, mpiSim%nGroupsLocal, & |
| 331 |
mpiSim, mpiSim%columnComm, plan_group_col_3d) |
| 332 |
|
| 333 |
end subroutine replanSimParallel |
| 334 |
|
| 335 |
!! Updates number of row and column components for long range forces. |
| 336 |
subroutine updateGridComponents(thisComponentPlan, status) |
| 337 |
type (mpiComponentPlan) :: thisComponentPlan !! mpiComponentPlan |
| 338 |
|
| 339 |
!! Status return |
| 340 |
!! - 0 Success |
| 341 |
!! - -1 Failure |
| 342 |
integer, intent(out) :: status |
| 343 |
integer :: nAtomsLocal |
| 344 |
integer :: nAtomsInRow = 0 |
| 345 |
integer :: nAtomsInColumn = 0 |
| 346 |
integer :: nGroupsLocal |
| 347 |
integer :: nGroupsInRow = 0 |
| 348 |
integer :: nGroupsInColumn = 0 |
| 349 |
integer :: mpiErrors |
| 350 |
|
| 351 |
status = 0 |
| 352 |
if (.not. componentPlanSet) return |
| 353 |
|
| 354 |
if (thisComponentPlan%nAtomsLocal == 0) then |
| 355 |
status = -1 |
| 356 |
return |
| 357 |
endif |
| 358 |
if (thisComponentPlan%nGroupsLocal == 0) then |
| 359 |
write(*,*) 'tcp%ngl = ', thisComponentPlan%nGroupsLocal |
| 360 |
status = -1 |
| 361 |
return |
| 362 |
endif |
| 363 |
|
| 364 |
nAtomsLocal = thisComponentPlan%nAtomsLocal |
| 365 |
nGroupsLocal = thisComponentPlan%nGroupsLocal |
| 366 |
|
| 367 |
call mpi_allreduce(nAtomsLocal, nAtomsInRow, 1, mpi_integer, & |
| 368 |
mpi_sum, thisComponentPlan%rowComm, mpiErrors) |
| 369 |
if (mpiErrors /= 0) then |
| 370 |
status = -1 |
| 371 |
return |
| 372 |
endif |
| 373 |
|
| 374 |
call mpi_allreduce(nAtomsLocal, nAtomsInColumn, 1, mpi_integer, & |
| 375 |
mpi_sum, thisComponentPlan%columnComm, mpiErrors) |
| 376 |
if (mpiErrors /= 0) then |
| 377 |
status = -1 |
| 378 |
return |
| 379 |
endif |
| 380 |
|
| 381 |
call mpi_allreduce(nGroupsLocal, nGroupsInRow, 1, mpi_integer, & |
| 382 |
mpi_sum, thisComponentPlan%rowComm, mpiErrors) |
| 383 |
if (mpiErrors /= 0) then |
| 384 |
status = -1 |
| 385 |
return |
| 386 |
endif |
| 387 |
|
| 388 |
call mpi_allreduce(nGroupsLocal, nGroupsInColumn, 1, mpi_integer, & |
| 389 |
mpi_sum, thisComponentPlan%columnComm, mpiErrors) |
| 390 |
if (mpiErrors /= 0) then |
| 391 |
status = -1 |
| 392 |
return |
| 393 |
endif |
| 394 |
|
| 395 |
thisComponentPlan%nAtomsInRow = nAtomsInRow |
| 396 |
thisComponentPlan%nAtomsInColumn = nAtomsInColumn |
| 397 |
thisComponentPlan%nGroupsInRow = nGroupsInRow |
| 398 |
thisComponentPlan%nGroupsInColumn = nGroupsInColumn |
| 399 |
|
| 400 |
end subroutine updateGridComponents |
| 401 |
|
| 402 |
|
| 403 |
!! Creates a square force decomposition of processors into row and column |
| 404 |
!! communicators. |
| 405 |
subroutine make_Force_Grid(thisComponentPlan,status) |
| 406 |
type (mpiComponentPlan) :: thisComponentPlan |
| 407 |
integer, intent(out) :: status !! status returns -1 if error |
| 408 |
integer :: nColumnsMax !! Maximum number of columns |
| 409 |
integer :: nWorldProcessors !! Total number of processors in World comm. |
| 410 |
integer :: rowIndex !! Row for this processor. |
| 411 |
integer :: columnIndex !! Column for this processor. |
| 412 |
integer :: nRows !! Total number of rows. |
| 413 |
integer :: nColumns !! Total number of columns. |
| 414 |
integer :: mpiErrors !! MPI errors. |
| 415 |
integer :: rowCommunicator !! MPI row communicator. |
| 416 |
integer :: columnCommunicator |
| 417 |
integer :: myWorldRank |
| 418 |
integer :: i |
| 419 |
|
| 420 |
|
| 421 |
if (.not. ComponentPlanSet) return |
| 422 |
status = 0 |
| 423 |
|
| 424 |
!! We make a dangerous assumption here that if numberProcessors is |
| 425 |
!! zero, then we need to get the information from MPI. |
| 426 |
if (thisComponentPlan%nProcessors == 0 ) then |
| 427 |
call mpi_comm_size( MPI_COMM_WORLD, nWorldProcessors,mpiErrors) |
| 428 |
if ( mpiErrors /= 0 ) then |
| 429 |
status = -1 |
| 430 |
return |
| 431 |
endif |
| 432 |
call mpi_comm_rank( MPI_COMM_WORLD,myWorldRank,mpiErrors) |
| 433 |
if ( mpiErrors /= 0 ) then |
| 434 |
status = -1 |
| 435 |
return |
| 436 |
endif |
| 437 |
|
| 438 |
else |
| 439 |
nWorldProcessors = thisComponentPlan%nProcessors |
| 440 |
myWorldRank = thisComponentPlan%myNode |
| 441 |
endif |
| 442 |
|
| 443 |
nColumnsMax = nint(sqrt(real(nWorldProcessors,kind=dp))) |
| 444 |
|
| 445 |
do i = 1, nColumnsMax |
| 446 |
if (mod(nWorldProcessors,i) == 0) nColumns = i |
| 447 |
end do |
| 448 |
|
| 449 |
nRows = nWorldProcessors/nColumns |
| 450 |
|
| 451 |
rowIndex = myWorldRank/nColumns |
| 452 |
|
| 453 |
call mpi_comm_split(mpi_comm_world,rowIndex,0,rowCommunicator,mpiErrors) |
| 454 |
if ( mpiErrors /= 0 ) then |
| 455 |
write(errMsg, *) 'An error ',mpiErrors ,'occurred in splitting communicators' |
| 456 |
call handleError("makeForceGrid", errMsg) |
| 457 |
status = -1 |
| 458 |
return |
| 459 |
endif |
| 460 |
|
| 461 |
columnIndex = mod(myWorldRank,nColumns) |
| 462 |
call mpi_comm_split(mpi_comm_world,columnIndex,0,columnCommunicator,mpiErrors) |
| 463 |
if ( mpiErrors /= 0 ) then |
| 464 |
write(errMsg, *) "MPI comm split faild at columnCommunicator by error ",mpiErrors |
| 465 |
call handleError("makeForceGrid", errMsg) |
| 466 |
status = -1 |
| 467 |
return |
| 468 |
endif |
| 469 |
|
| 470 |
! Set appropriate components of thisComponentPlan |
| 471 |
thisComponentPlan%rowComm = rowCommunicator |
| 472 |
thisComponentPlan%columnComm = columnCommunicator |
| 473 |
thisComponentPlan%rowIndex = rowIndex |
| 474 |
thisComponentPlan%columnIndex = columnIndex |
| 475 |
thisComponentPlan%nRows = nRows |
| 476 |
thisComponentPlan%nColumns = nColumns |
| 477 |
|
| 478 |
end subroutine make_Force_Grid |
| 479 |
|
| 480 |
!! initalizes a gather scatter plan |
| 481 |
subroutine plan_gather_scatter( nDim, nObjects, thisComponentPlan, & |
| 482 |
thisComm, this_plan, status) |
| 483 |
integer, intent(in) :: nDim !! Number of dimensions for gather scatter plan |
| 484 |
integer, intent(in) :: nObjects |
| 485 |
type (mpiComponentPlan), intent(in), target :: thisComponentPlan |
| 486 |
type (gs_plan), intent(out) :: this_plan !! MPI Component Plan |
| 487 |
integer, intent(in) :: thisComm !! MPI communicator for this plan |
| 488 |
|
| 489 |
integer :: arraySize !! size to allocate plan for |
| 490 |
integer, intent(out), optional :: status |
| 491 |
integer :: ierror |
| 492 |
integer :: i,junk |
| 493 |
|
| 494 |
if (present(status)) status = 0 |
| 495 |
|
| 496 |
!! Set gsComponentPlan pointer |
| 497 |
!! to the componet plan we want to use for this gather scatter plan. |
| 498 |
!! WARNING this could be dangerous since thisComponentPlan was origionally |
| 499 |
!! allocated in C++ and there is a significant difference between c and |
| 500 |
!! f95 pointers.... |
| 501 |
this_plan%gsComponentPlan => thisComponentPlan |
| 502 |
|
| 503 |
! Set this plan size for displs array. |
| 504 |
this_plan%gsPlanSize = nDim * nObjects |
| 505 |
|
| 506 |
! Duplicate communicator for this plan |
| 507 |
call mpi_comm_dup(thisComm, this_plan%myPlanComm, mpi_err) |
| 508 |
if (mpi_err /= 0) then |
| 509 |
if (present(status)) status = -1 |
| 510 |
return |
| 511 |
end if |
| 512 |
call mpi_comm_rank(this_plan%myPlanComm, this_plan%myPlanRank, mpi_err) |
| 513 |
if (mpi_err /= 0) then |
| 514 |
if (present(status)) status = -1 |
| 515 |
return |
| 516 |
end if |
| 517 |
|
| 518 |
call mpi_comm_size(this_plan%myPlanComm, this_plan%planNprocs, mpi_err) |
| 519 |
|
| 520 |
if (mpi_err /= 0) then |
| 521 |
if (present(status)) status = -1 |
| 522 |
return |
| 523 |
end if |
| 524 |
|
| 525 |
!! counts and displacements arrays are indexed from 0 to be compatable |
| 526 |
!! with MPI arrays. |
| 527 |
allocate (this_plan%counts(0:this_plan%planNprocs-1),STAT=ierror) |
| 528 |
if (ierror /= 0) then |
| 529 |
if (present(status)) status = -1 |
| 530 |
return |
| 531 |
end if |
| 532 |
|
| 533 |
allocate (this_plan%displs(0:this_plan%planNprocs-1),STAT=ierror) |
| 534 |
if (ierror /= 0) then |
| 535 |
if (present(status)) status = -1 |
| 536 |
return |
| 537 |
end if |
| 538 |
|
| 539 |
!! gather all the local sizes into a size # processors array. |
| 540 |
call mpi_allgather(this_plan%gsPlanSize,1,mpi_integer,this_plan%counts, & |
| 541 |
1,mpi_integer,thisComm,mpi_err) |
| 542 |
|
| 543 |
if (mpi_err /= 0) then |
| 544 |
if (present(status)) status = -1 |
| 545 |
return |
| 546 |
end if |
| 547 |
|
| 548 |
!! figure out the total number of particles in this plan |
| 549 |
this_plan%globalPlanSize = sum(this_plan%counts) |
| 550 |
|
| 551 |
!! initialize plan displacements. |
| 552 |
this_plan%displs(0) = 0 |
| 553 |
do i = 1, this_plan%planNprocs - 1,1 |
| 554 |
this_plan%displs(i) = this_plan%displs(i-1) + this_plan%counts(i-1) |
| 555 |
end do |
| 556 |
end subroutine plan_gather_scatter |
| 557 |
|
| 558 |
subroutine unplan_gather_scatter(this_plan) |
| 559 |
type (gs_plan), intent(inout) :: this_plan |
| 560 |
|
| 561 |
this_plan%gsComponentPlan => null() |
| 562 |
call mpi_comm_free(this_plan%myPlanComm,mpi_err) |
| 563 |
|
| 564 |
deallocate(this_plan%counts) |
| 565 |
deallocate(this_plan%displs) |
| 566 |
|
| 567 |
end subroutine unplan_gather_scatter |
| 568 |
|
| 569 |
subroutine gather_integer( sbuffer, rbuffer, this_plan, status) |
| 570 |
|
| 571 |
type (gs_plan), intent(inout) :: this_plan |
| 572 |
integer, dimension(:), intent(inout) :: sbuffer |
| 573 |
integer, dimension(:), intent(inout) :: rbuffer |
| 574 |
integer :: noffset |
| 575 |
integer, intent(out), optional :: status |
| 576 |
integer :: i |
| 577 |
|
| 578 |
if (present(status)) status = 0 |
| 579 |
noffset = this_plan%displs(this_plan%myPlanRank) |
| 580 |
|
| 581 |
! if (getmyNode() == 1) then |
| 582 |
! write(*,*) "Node 0 printing allgatherv vars" |
| 583 |
! write(*,*) "Noffset: ", noffset |
| 584 |
! write(*,*) "PlanSize: ", this_plan%gsPlanSize |
| 585 |
! write(*,*) "PlanComm: ", this_plan%myPlanComm |
| 586 |
! end if |
| 587 |
|
| 588 |
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_integer, & |
| 589 |
rbuffer,this_plan%counts,this_plan%displs,mpi_integer, & |
| 590 |
this_plan%myPlanComm, mpi_err) |
| 591 |
|
| 592 |
if (mpi_err /= 0) then |
| 593 |
write(errMsg, *) "mpi_allgatherv failed by error message ",mpi_err |
| 594 |
call handleError("gather_integer", errMsg) |
| 595 |
if (present(status)) status = -1 |
| 596 |
endif |
| 597 |
|
| 598 |
end subroutine gather_integer |
| 599 |
|
| 600 |
subroutine gather_double( sbuffer, rbuffer, this_plan, status) |
| 601 |
|
| 602 |
type (gs_plan), intent(in) :: this_plan |
| 603 |
real( kind = DP ), dimension(:), intent(inout) :: sbuffer |
| 604 |
real( kind = DP ), dimension(:), intent(inout) :: rbuffer |
| 605 |
integer :: noffset |
| 606 |
integer, intent(out), optional :: status |
| 607 |
|
| 608 |
|
| 609 |
if (present(status)) status = 0 |
| 610 |
noffset = this_plan%displs(this_plan%myPlanRank) |
| 611 |
#ifdef PROFILE |
| 612 |
call cpu_time(commTimeInitial) |
| 613 |
#endif |
| 614 |
#ifdef SINGLE_PRECISION |
| 615 |
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_real, & |
| 616 |
rbuffer,this_plan%counts,this_plan%displs,mpi_real, & |
| 617 |
this_plan%myPlanComm, mpi_err) |
| 618 |
#else |
| 619 |
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_double_precision, & |
| 620 |
rbuffer,this_plan%counts,this_plan%displs,mpi_double_precision, & |
| 621 |
this_plan%myPlanComm, mpi_err) |
| 622 |
#endif |
| 623 |
#ifdef PROFILE |
| 624 |
call cpu_time(commTimeFinal) |
| 625 |
commTime = commTime + commTimeFinal - commTimeInitial |
| 626 |
#endif |
| 627 |
|
| 628 |
if (mpi_err /= 0) then |
| 629 |
write(errMsg, *) "mpi_allgatherv failed by error message ",mpi_err |
| 630 |
call handleError("gather_double", errMsg) |
| 631 |
if (present(status)) status = -1 |
| 632 |
endif |
| 633 |
|
| 634 |
end subroutine gather_double |
| 635 |
|
| 636 |
subroutine gather_double_2d( sbuffer, rbuffer, this_plan, status) |
| 637 |
|
| 638 |
type (gs_plan), intent(in) :: this_plan |
| 639 |
real( kind = DP ), dimension(:,:), intent(inout) :: sbuffer |
| 640 |
real( kind = DP ), dimension(:,:), intent(inout) :: rbuffer |
| 641 |
integer :: noffset,i,ierror |
| 642 |
integer, intent(out), optional :: status |
| 643 |
|
| 644 |
external mpi_allgatherv |
| 645 |
|
| 646 |
if (present(status)) status = 0 |
| 647 |
|
| 648 |
! noffset = this_plan%displs(this_plan%me) |
| 649 |
#ifdef PROFILE |
| 650 |
call cpu_time(commTimeInitial) |
| 651 |
#endif |
| 652 |
|
| 653 |
#ifdef SINGLE_PRECISION |
| 654 |
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_real, & |
| 655 |
rbuffer,this_plan%counts,this_plan%displs,mpi_real, & |
| 656 |
this_plan%myPlanComm, mpi_err) |
| 657 |
#else |
| 658 |
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_double_precision, & |
| 659 |
rbuffer,this_plan%counts,this_plan%displs,mpi_double_precision, & |
| 660 |
this_plan%myPlanComm, mpi_err) |
| 661 |
#endif |
| 662 |
|
| 663 |
#ifdef PROFILE |
| 664 |
call cpu_time(commTimeFinal) |
| 665 |
commTime = commTime + commTimeFinal - commTimeInitial |
| 666 |
#endif |
| 667 |
|
| 668 |
if (mpi_err /= 0) then |
| 669 |
write(errMsg, *) "mpi_allgatherv failed by error message ",mpi_err |
| 670 |
call handleError("gather_double_2d", errMsg) |
| 671 |
if (present(status)) status = -1 |
| 672 |
endif |
| 673 |
|
| 674 |
end subroutine gather_double_2d |
| 675 |
|
| 676 |
subroutine scatter_double( sbuffer, rbuffer, this_plan, status) |
| 677 |
|
| 678 |
type (gs_plan), intent(in) :: this_plan |
| 679 |
real( kind = DP ), dimension(:), intent(inout) :: sbuffer |
| 680 |
real( kind = DP ), dimension(:), intent(inout) :: rbuffer |
| 681 |
integer, intent(out), optional :: status |
| 682 |
external mpi_reduce_scatter |
| 683 |
|
| 684 |
if (present(status)) status = 0 |
| 685 |
|
| 686 |
#ifdef PROFILE |
| 687 |
call cpu_time(commTimeInitial) |
| 688 |
#endif |
| 689 |
#ifdef SINGLE_PRECISION |
| 690 |
call mpi_reduce_scatter(sbuffer,rbuffer, this_plan%counts, & |
| 691 |
mpi_real, MPI_SUM, this_plan%myPlanComm, mpi_err) |
| 692 |
#else |
| 693 |
call mpi_reduce_scatter(sbuffer,rbuffer, this_plan%counts, & |
| 694 |
mpi_double_precision, MPI_SUM, this_plan%myPlanComm, mpi_err) |
| 695 |
#endif |
| 696 |
#ifdef PROFILE |
| 697 |
call cpu_time(commTimeFinal) |
| 698 |
commTime = commTime + commTimeFinal - commTimeInitial |
| 699 |
#endif |
| 700 |
|
| 701 |
if (mpi_err /= 0) then |
| 702 |
write(errMsg, *) "mpi_reduce_scatter failed by error message ",mpi_err |
| 703 |
call handleError("scatter_double", errMsg) |
| 704 |
if (present(status)) status = -1 |
| 705 |
endif |
| 706 |
|
| 707 |
end subroutine scatter_double |
| 708 |
|
| 709 |
subroutine scatter_double_2d( sbuffer, rbuffer, this_plan, status) |
| 710 |
|
| 711 |
type (gs_plan), intent(in) :: this_plan |
| 712 |
real( kind = DP ), dimension(:,:), intent(inout) :: sbuffer |
| 713 |
real( kind = DP ), dimension(:,:), intent(inout) :: rbuffer |
| 714 |
integer, intent(out), optional :: status |
| 715 |
external mpi_reduce_scatter |
| 716 |
|
| 717 |
if (present(status)) status = 0 |
| 718 |
#ifdef PROFILE |
| 719 |
call cpu_time(commTimeInitial) |
| 720 |
#endif |
| 721 |
#ifdef SINGLE_PRECISION |
| 722 |
call mpi_reduce_scatter(sbuffer,rbuffer, this_plan%counts, & |
| 723 |
mpi_real, MPI_SUM, this_plan%myPlanComm, mpi_err) |
| 724 |
#else |
| 725 |
call mpi_reduce_scatter(sbuffer,rbuffer, this_plan%counts, & |
| 726 |
mpi_double_precision, MPI_SUM, this_plan%myPlanComm, mpi_err) |
| 727 |
#endif |
| 728 |
#ifdef PROFILE |
| 729 |
call cpu_time(commTimeFinal) |
| 730 |
commTime = commTime + commTimeFinal - commTimeInitial |
| 731 |
#endif |
| 732 |
|
| 733 |
if (mpi_err /= 0) then |
| 734 |
write(errMsg, *) "mpi_reduce_scatter failed by error message ",mpi_err |
| 735 |
call handleError("scatter_double_2d", errMsg) |
| 736 |
if (present(status)) status = -1 |
| 737 |
endif |
| 738 |
|
| 739 |
end subroutine scatter_double_2d |
| 740 |
|
| 741 |
subroutine setAtomTags(tags, status) |
| 742 |
integer, dimension(:) :: tags |
| 743 |
integer :: status |
| 744 |
|
| 745 |
integer :: alloc_stat |
| 746 |
|
| 747 |
integer :: nAtomsInCol |
| 748 |
integer :: nAtomsInRow |
| 749 |
integer :: i, glob, nAtomTags, maxGlobal |
| 750 |
|
| 751 |
|
| 752 |
status = 0 |
| 753 |
! allocate row arrays |
| 754 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
| 755 |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
| 756 |
|
| 757 |
if(.not. allocated(AtomLocalToGlobal)) then |
| 758 |
allocate(AtomLocalToGlobal(size(tags)),STAT=alloc_stat) |
| 759 |
if (alloc_stat /= 0 ) then |
| 760 |
status = -1 |
| 761 |
return |
| 762 |
endif |
| 763 |
else |
| 764 |
deallocate(AtomLocalToGlobal) |
| 765 |
allocate(AtomLocalToGlobal(size(tags)),STAT=alloc_stat) |
| 766 |
if (alloc_stat /= 0 ) then |
| 767 |
status = -1 |
| 768 |
return |
| 769 |
endif |
| 770 |
|
| 771 |
endif |
| 772 |
|
| 773 |
AtomLocalToGlobal = tags |
| 774 |
|
| 775 |
if (.not. allocated(AtomRowToGlobal)) then |
| 776 |
allocate(AtomRowToGlobal(nAtomsInRow),STAT=alloc_stat) |
| 777 |
if (alloc_stat /= 0 ) then |
| 778 |
status = -1 |
| 779 |
return |
| 780 |
endif |
| 781 |
else |
| 782 |
deallocate(AtomRowToGlobal) |
| 783 |
allocate(AtomRowToGlobal(nAtomsInRow),STAT=alloc_stat) |
| 784 |
if (alloc_stat /= 0 ) then |
| 785 |
status = -1 |
| 786 |
return |
| 787 |
endif |
| 788 |
|
| 789 |
endif |
| 790 |
! allocate column arrays |
| 791 |
if (.not. allocated(AtomColToGlobal)) then |
| 792 |
allocate(AtomColToGlobal(nAtomsInCol),STAT=alloc_stat) |
| 793 |
if (alloc_stat /= 0 ) then |
| 794 |
status = -1 |
| 795 |
return |
| 796 |
endif |
| 797 |
else |
| 798 |
deallocate(AtomColToGlobal) |
| 799 |
allocate(AtomColToGlobal(nAtomsInCol),STAT=alloc_stat) |
| 800 |
if (alloc_stat /= 0 ) then |
| 801 |
status = -1 |
| 802 |
return |
| 803 |
endif |
| 804 |
endif |
| 805 |
|
| 806 |
call gather(tags, AtomRowToGlobal, plan_atom_row) |
| 807 |
call gather(tags, AtomColToGlobal, plan_atom_col) |
| 808 |
|
| 809 |
nAtomTags = size(tags) |
| 810 |
maxGlobal = -1 |
| 811 |
do i = 1, nAtomTags |
| 812 |
if (tags(i).gt.maxGlobal) maxGlobal = tags(i) |
| 813 |
enddo |
| 814 |
|
| 815 |
if(.not. allocated(AtomGlobalToLocal)) then |
| 816 |
allocate(AtomGlobalToLocal(maxGlobal),STAT=alloc_stat) |
| 817 |
if (alloc_stat /= 0 ) then |
| 818 |
status = -1 |
| 819 |
return |
| 820 |
endif |
| 821 |
else |
| 822 |
deallocate(AtomGlobalToLocal) |
| 823 |
allocate(AtomGlobalToLocal(maxGlobal),STAT=alloc_stat) |
| 824 |
if (alloc_stat /= 0 ) then |
| 825 |
status = -1 |
| 826 |
return |
| 827 |
endif |
| 828 |
|
| 829 |
endif |
| 830 |
|
| 831 |
do i = 1, nAtomTags |
| 832 |
glob = AtomLocalToGlobal(i) |
| 833 |
AtomGlobalToLocal(glob) = i |
| 834 |
enddo |
| 835 |
|
| 836 |
end subroutine setAtomTags |
| 837 |
|
| 838 |
subroutine setGroupTags(tags, status) |
| 839 |
integer, dimension(:) :: tags |
| 840 |
integer :: status |
| 841 |
|
| 842 |
integer :: alloc_stat |
| 843 |
|
| 844 |
integer :: nGroupsInCol |
| 845 |
integer :: nGroupsInRow |
| 846 |
|
| 847 |
status = 0 |
| 848 |
|
| 849 |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
| 850 |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
| 851 |
|
| 852 |
if(allocated(GroupLocalToGlobal)) then |
| 853 |
deallocate(GroupLocalToGlobal) |
| 854 |
endif |
| 855 |
allocate(GroupLocalToGlobal(size(tags)),STAT=alloc_stat) |
| 856 |
if (alloc_stat /= 0 ) then |
| 857 |
status = -1 |
| 858 |
return |
| 859 |
endif |
| 860 |
|
| 861 |
GroupLocalToGlobal = tags |
| 862 |
|
| 863 |
if(allocated(GroupRowToGlobal)) then |
| 864 |
deallocate(GroupRowToGlobal) |
| 865 |
endif |
| 866 |
allocate(GroupRowToGlobal(nGroupsInRow),STAT=alloc_stat) |
| 867 |
if (alloc_stat /= 0 ) then |
| 868 |
status = -1 |
| 869 |
return |
| 870 |
endif |
| 871 |
|
| 872 |
if(allocated(GroupColToGlobal)) then |
| 873 |
deallocate(GroupColToGlobal) |
| 874 |
endif |
| 875 |
allocate(GroupColToGlobal(nGroupsInCol),STAT=alloc_stat) |
| 876 |
if (alloc_stat /= 0 ) then |
| 877 |
status = -1 |
| 878 |
return |
| 879 |
endif |
| 880 |
|
| 881 |
call gather(tags, GroupRowToGlobal, plan_group_row) |
| 882 |
call gather(tags, GroupColToGlobal, plan_group_col) |
| 883 |
|
| 884 |
end subroutine setGroupTags |
| 885 |
|
| 886 |
function getNatomsInCol(thisplan) result(nInCol) |
| 887 |
type (gs_plan), intent(in) :: thisplan |
| 888 |
integer :: nInCol |
| 889 |
nInCol = thisplan%gsComponentPlan%nAtomsInColumn |
| 890 |
end function getNatomsInCol |
| 891 |
|
| 892 |
function getNatomsInRow(thisplan) result(nInRow) |
| 893 |
type (gs_plan), intent(in) :: thisplan |
| 894 |
integer :: nInRow |
| 895 |
nInRow = thisplan%gsComponentPlan%nAtomsInRow |
| 896 |
end function getNatomsInRow |
| 897 |
|
| 898 |
function getNgroupsInCol(thisplan) result(nInCol) |
| 899 |
type (gs_plan), intent(in) :: thisplan |
| 900 |
integer :: nInCol |
| 901 |
nInCol = thisplan%gsComponentPlan%nGroupsInColumn |
| 902 |
end function getNgroupsInCol |
| 903 |
|
| 904 |
function getNgroupsInRow(thisplan) result(nInRow) |
| 905 |
type (gs_plan), intent(in) :: thisplan |
| 906 |
integer :: nInRow |
| 907 |
nInRow = thisplan%gsComponentPlan%nGroupsInRow |
| 908 |
end function getNgroupsInRow |
| 909 |
|
| 910 |
function isMPISimSet() result(isthisSimSet) |
| 911 |
logical :: isthisSimSet |
| 912 |
if (isSimSet) then |
| 913 |
isthisSimSet = .true. |
| 914 |
else |
| 915 |
isthisSimSet = .false. |
| 916 |
endif |
| 917 |
end function isMPISimSet |
| 918 |
|
| 919 |
subroutine printComponentPlan(this_plan,printNode) |
| 920 |
|
| 921 |
type (mpiComponentPlan), intent(in) :: this_plan |
| 922 |
integer, optional :: printNode |
| 923 |
logical :: print_me = .false. |
| 924 |
|
| 925 |
if (present(printNode)) then |
| 926 |
if (printNode == mpiSim%myNode) print_me = .true. |
| 927 |
else |
| 928 |
print_me = .true. |
| 929 |
endif |
| 930 |
|
| 931 |
if (print_me) then |
| 932 |
write(default_error,*) "SetupSimParallel: writing component plan" |
| 933 |
|
| 934 |
write(default_error,*) "nMolGlobal: ", mpiSim%nMolGlobal |
| 935 |
write(default_error,*) "nAtomsGlobal: ", mpiSim%nAtomsGlobal |
| 936 |
write(default_error,*) "nAtomsLocal: ", mpiSim%nAtomsLocal |
| 937 |
write(default_error,*) "myNode: ", mpiSim%myNode |
| 938 |
write(default_error,*) "nProcessors: ", mpiSim%nProcessors |
| 939 |
write(default_error,*) "rowComm: ", mpiSim%rowComm |
| 940 |
write(default_error,*) "columnComm: ", mpiSim%columnComm |
| 941 |
write(default_error,*) "nRows: ", mpiSim%nRows |
| 942 |
write(default_error,*) "nColumns: ", mpiSim%nColumns |
| 943 |
write(default_error,*) "nAtomsInRow: ", mpiSim%nAtomsInRow |
| 944 |
write(default_error,*) "nAtomsInColumn: ", mpiSim%nAtomsInColumn |
| 945 |
write(default_error,*) "rowIndex: ", mpiSim%rowIndex |
| 946 |
write(default_error,*) "columnIndex: ", mpiSim%columnIndex |
| 947 |
endif |
| 948 |
end subroutine printComponentPlan |
| 949 |
|
| 950 |
function getMyNode() result(myNode) |
| 951 |
integer :: myNode |
| 952 |
myNode = mpiSim%myNode |
| 953 |
end function getMyNode |
| 954 |
|
| 955 |
#ifdef PROFILE |
| 956 |
subroutine printCommTime() |
| 957 |
write(*,*) "MPI communication time is: ", commTime |
| 958 |
end subroutine printCommTime |
| 959 |
|
| 960 |
function getCommTime() result(comm_time) |
| 961 |
real :: comm_time |
| 962 |
comm_time = commTime |
| 963 |
end function getCommTime |
| 964 |
|
| 965 |
#endif |
| 966 |
|
| 967 |
#else |
| 968 |
contains |
| 969 |
subroutine setupSimParallel(thisComponentPlan, nAtomTags, atomTags, & |
| 970 |
nGroupTags, groupTags, status) |
| 971 |
!! Passed Arguments |
| 972 |
!! mpiComponentPlan struct from C |
| 973 |
type (mpiComponentPlan), intent(inout) :: thisComponentPlan |
| 974 |
!! Number of tags passed |
| 975 |
integer, intent(in) :: nAtomTags, nGroupTags |
| 976 |
!! Result status, 0 = normal, -1 = error |
| 977 |
integer, intent(out) :: status |
| 978 |
integer :: localStatus |
| 979 |
!! Global reference tag for local particles |
| 980 |
integer, dimension(nAtomTags), intent(inout) :: atomTags |
| 981 |
integer, dimension(nGroupTags), intent(inout) :: groupTags |
| 982 |
|
| 983 |
end subroutine setupSimParallel |
| 984 |
|
| 985 |
#endif |
| 986 |
|
| 987 |
|
| 988 |
end module mpiSimulation |
| 989 |
|
