| 7 |
|
!! |
| 8 |
|
!! @author Charles F. Vardeman II |
| 9 |
|
!! @author Matthew Meineke |
| 10 |
< |
!! @version $Id: mpiSimulation_module.F90,v 1.12 2004-05-07 21:35:04 gezelter Exp $, $Date: 2004-05-07 21:35:04 $, $Name: not supported by cvs2svn $, $Revision: 1.12 $ |
| 10 |
> |
!! @version $Id: mpiSimulation_module.F90,v 1.15 2004-06-01 18:42:58 gezelter Exp $, $Date: 2004-06-01 18:42:58 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $ |
| 11 |
|
|
| 12 |
|
module mpiSimulation |
| 13 |
|
use definitions |
| 23 |
|
public :: gather, scatter |
| 24 |
|
public :: setupSimParallel |
| 25 |
|
public :: replanSimParallel |
| 26 |
< |
public :: getNcol |
| 27 |
< |
public :: getNrow |
| 28 |
< |
public :: getNcolGroup |
| 29 |
< |
public :: getNrowGroup |
| 26 |
> |
public :: getNatomsInCol |
| 27 |
> |
public :: getNatomsInRow |
| 28 |
> |
public :: getNgroupsInCol |
| 29 |
> |
public :: getNgroupsInRow |
| 30 |
|
public :: isMPISimSet |
| 31 |
|
public :: printComponentPlan |
| 32 |
|
public :: getMyNode |
| 74 |
|
|
| 75 |
|
|
| 76 |
|
!! Tags used during force loop for parallel simulation |
| 77 |
< |
integer, public, allocatable, dimension(:) :: tagLocal |
| 78 |
< |
integer, public, allocatable, dimension(:) :: tagRow |
| 79 |
< |
integer, public, allocatable, dimension(:) :: tagColumn |
| 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. |
| 101 |
|
end type gs_plan |
| 102 |
|
|
| 103 |
|
! plans for different decompositions |
| 104 |
< |
type (gs_plan), public, save :: plan_row |
| 105 |
< |
type (gs_plan), public, save :: plan_row3d |
| 106 |
< |
type (gs_plan), public, save :: plan_col |
| 107 |
< |
type (gs_plan), public, save :: plan_col3d |
| 108 |
< |
type (gs_plan), public, save :: plan_row_Rotation |
| 109 |
< |
type (gs_plan), public, save :: plan_col_Rotation |
| 110 |
< |
type (gs_plan), public, save :: plan_row_Group |
| 111 |
< |
type (gs_plan), public, save :: plan_col_Group |
| 112 |
< |
type (gs_plan), public, save :: plan_row_Group_3d |
| 113 |
< |
type (gs_plan), public, save :: plan_col_Group_3d |
| 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 |
|
|
| 139 |
|
|
| 140 |
|
contains |
| 141 |
|
|
| 142 |
< |
!! Sets up mpiComponentPlan with structure passed from C++. |
| 143 |
< |
subroutine setupSimParallel(thisComponentPlan,ntags,tags,status) |
| 144 |
< |
! Passed Arguments |
| 145 |
< |
! integer, intent(inout) :: nDim !! Number of dimensions |
| 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, nlocal |
| 149 |
< |
integer, intent(in) :: ntags |
| 150 |
< |
!! Result status, 0 = normal, -1 = error |
| 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(ntags),intent(inout) :: tags |
| 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, ' has tags(1) = ', tags(1) |
| 158 |
< |
|
| 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 |
| 166 |
> |
!! copy c component plan to fortran |
| 167 |
|
mpiSim = thisComponentPlan |
| 168 |
< |
write(*,*) "Seting up simParallel" |
| 169 |
< |
|
| 170 |
< |
call make_Force_Grid(mpiSim,localStatus) |
| 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) |
| 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 |
| 178 |
– |
|
| 183 |
|
|
| 184 |
|
!! initialize gather and scatter plans used in this simulation |
| 185 |
< |
call plan_gather_scatter(1,mpiSim%myNlocal,& |
| 186 |
< |
mpiSim,mpiSim%rowComm,plan_row) |
| 187 |
< |
call plan_gather_scatter(nDim,mpiSim%myNlocal,& |
| 188 |
< |
mpiSim,mpiSim%rowComm,plan_row3d) |
| 189 |
< |
call plan_gather_scatter(9,mpiSim%myNlocal,& |
| 190 |
< |
mpiSim,mpiSim%rowComm,plan_row_Rotation) |
| 191 |
< |
call plan_gather_scatter(1,mpiSim%myNgroup,& |
| 192 |
< |
mpiSim,mpiSim%rowComm,plan_row_Group) |
| 193 |
< |
call plan_gather_scatter(nDim,mpiSim%myNgroup,& |
| 194 |
< |
mpiSim,mpiSim%rowComm,plan_row_Group_3d) |
| 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%myNlocal,& |
| 197 |
< |
mpiSim,mpiSim%columnComm,plan_col) |
| 198 |
< |
call plan_gather_scatter(nDim,mpiSim%myNlocal,& |
| 199 |
< |
mpiSim,mpiSim%columnComm,plan_col3d) |
| 200 |
< |
call plan_gather_scatter(9,mpiSim%myNlocal,& |
| 201 |
< |
mpiSim,mpiSim%columnComm,plan_col_Rotation) |
| 202 |
< |
call plan_gather_scatter(1,mpiSim%myNgroup,& |
| 203 |
< |
mpiSim,mpiSim%columnComm,plan_col_Group) |
| 204 |
< |
call plan_gather_scatter(nDim,mpiSim%myNgroup,& |
| 205 |
< |
mpiSim,mpiSim%columnComm,plan_col_Group_3d) |
| 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 |
< |
call setTags(tags,localStatus) |
| 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) |
| 240 |
|
endif |
| 241 |
|
|
| 242 |
|
!! Unplan Gather Scatter plans |
| 243 |
< |
call unplan_gather_scatter(plan_row) |
| 244 |
< |
call unplan_gather_scatter(plan_row3d) |
| 245 |
< |
call unplan_gather_scatter(plan_row_Rotation) |
| 246 |
< |
call unplan_gather_scatter(plan_row_Group) |
| 247 |
< |
call unplan_gather_scatter(plan_row_Group_3d) |
| 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_col) |
| 250 |
< |
call unplan_gather_scatter(plan_col3d) |
| 251 |
< |
call unplan_gather_scatter(plan_col_Rotation) |
| 252 |
< |
call unplan_gather_scatter(plan_col_Group) |
| 253 |
< |
call unplan_gather_scatter(plan_col_Group_3d) |
| 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,thisComponentPlan%myNlocal,& |
| 257 |
< |
thisComponentPlan,thisComponentPlan%rowComm,plan_row) |
| 258 |
< |
call plan_gather_scatter(nDim,thisComponentPlan%myNlocal,& |
| 259 |
< |
thisComponentPlan,thisComponentPlan%rowComm,plan_row3d) |
| 260 |
< |
call plan_gather_scatter(9,thisComponentPlan%myNlocal,& |
| 261 |
< |
thisComponentPlan,thisComponentPlan%rowComm,plan_row_Rotation) |
| 262 |
< |
call plan_gather_scatter(1,thisComponentPlan%myNgroup,& |
| 263 |
< |
thisComponentPlan,thisComponentPlan%rowComm,plan_row_Group) |
| 264 |
< |
call plan_gather_scatter(nDim,thisComponentPlan%myNgroup,& |
| 265 |
< |
thisComponentPlan,thisComponentPlan%rowComm,plan_row_Group_3d) |
| 266 |
< |
|
| 267 |
< |
call plan_gather_scatter(1,thisComponentPlan%myNlocal,& |
| 268 |
< |
thisComponentPlan,thisComponentPlan%columnComm,plan_col) |
| 269 |
< |
call plan_gather_scatter(nDim,thisComponentPlan%myNlocal,& |
| 270 |
< |
thisComponentPlan,thisComponentPlan%columnComm,plan_col3d) |
| 271 |
< |
call plan_gather_scatter(9,thisComponentPlan%myNlocal,& |
| 272 |
< |
thisComponentPlan,thisComponentPlan%columnComm,plan_col_Rotation) |
| 273 |
< |
call plan_gather_scatter(1,thisComponentPlan%myNgroup,& |
| 274 |
< |
thisComponentPlan,thisComponentPlan%columnComm,plan_col_Group) |
| 275 |
< |
call plan_gather_scatter(nDim,thisComponentPlan%myNgroup,& |
| 276 |
< |
thisComponentPlan,thisComponentPlan%columnComm,plan_col_Group_3d) |
| 277 |
< |
|
| 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) |
| 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 |
| 283 |
> |
|
| 284 |
> |
!! Status return |
| 285 |
> |
!! - 0 Success |
| 286 |
> |
!! - -1 Failure |
| 287 |
|
integer, intent(out) :: status |
| 288 |
< |
integer :: nComponentsLocal |
| 289 |
< |
integer :: nComponentsRow = 0 |
| 290 |
< |
integer :: nComponentsColumn = 0 |
| 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%myNlocal == 0 ) then |
| 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 |
< |
nComponentsLocal = thisComponentPlan%myNlocal |
| 309 |
> |
nAtomsLocal = thisComponentPlan%nAtomsLocal |
| 310 |
> |
nGroupsLocal = thisComponentPlan%nGroupsLocal |
| 311 |
|
|
| 312 |
< |
write(*,*) "UpdateGridComponents: myNlocal ", nComponentsLocal |
| 313 |
< |
call mpi_allreduce(nComponentsLocal,nComponentsRow,1,mpi_integer,& |
| 292 |
< |
mpi_sum,thisComponentPlan%rowComm,mpiErrors) |
| 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(nComponentsLocal,nComponentsColumn,1,mpi_integer, & |
| 320 |
< |
mpi_sum,thisComponentPlan%columnComm,mpiErrors) |
| 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 |
< |
thisComponentPlan%nComponentsRow = nComponentsRow |
| 334 |
< |
thisComponentPlan%nComponentsColumn = nComponentsColumn |
| 335 |
< |
write(*,*) "UpdateGridComponents: myNRow ",& |
| 336 |
< |
thisComponentPlan%nComponentsRow |
| 337 |
< |
write(*,*) "UpdateGridComponents: myNColumn ",& |
| 338 |
< |
thisComponentPlan%nComponentsColumn |
| 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. |
| 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. |
| 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. |
| 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%numberProcessors == 0 ) then |
| 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 |
| 379 |
|
status = -1 |
| 380 |
|
return |
| 381 |
|
endif |
| 382 |
< |
|
| 382 |
> |
|
| 383 |
|
else |
| 384 |
< |
nWorldProcessors = thisComponentPlan%numberProcessors |
| 384 |
> |
nWorldProcessors = thisComponentPlan%nProcessors |
| 385 |
|
myWorldRank = thisComponentPlan%myNode |
| 386 |
|
endif |
| 387 |
< |
|
| 355 |
< |
|
| 356 |
< |
|
| 357 |
< |
|
| 387 |
> |
|
| 388 |
|
nColumnsMax = nint(sqrt(real(nWorldProcessors,kind=dp))) |
| 389 |
< |
|
| 389 |
> |
|
| 390 |
|
do i = 1, nColumnsMax |
| 391 |
|
if (mod(nWorldProcessors,i) == 0) nColumns = i |
| 392 |
|
end do |
| 393 |
< |
|
| 393 |
> |
|
| 394 |
|
nRows = nWorldProcessors/nColumns |
| 395 |
< |
|
| 395 |
> |
|
| 396 |
|
rowIndex = myWorldRank/nColumns |
| 397 |
< |
|
| 368 |
< |
|
| 369 |
< |
|
| 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 |
< |
|
| 404 |
> |
|
| 405 |
|
columnIndex = mod(myWorldRank,nColumns) |
| 406 |
|
call mpi_comm_split(mpi_comm_world,columnIndex,0,columnCommunicator,mpiErrors) |
| 407 |
|
if ( mpiErrors /= 0 ) then |
| 409 |
|
status = -1 |
| 410 |
|
return |
| 411 |
|
endif |
| 412 |
< |
|
| 413 |
< |
! Set appropriate components of thisComponentPlan |
| 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%numberRows = nRows |
| 419 |
< |
thisComponentPlan%numberColumns = nColumns |
| 418 |
> |
thisComponentPlan%nRows = nRows |
| 419 |
> |
thisComponentPlan%nColumns = nColumns |
| 420 |
|
|
| 393 |
– |
|
| 421 |
|
end subroutine make_Force_Grid |
| 422 |
< |
|
| 396 |
< |
|
| 422 |
> |
|
| 423 |
|
!! initalizes a gather scatter plan |
| 424 |
< |
subroutine plan_gather_scatter( nDim,nComponents,thisComponentPlan, & |
| 425 |
< |
thisComm, this_plan,status) |
| 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) :: nComponents |
| 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 |
| 435 |
|
integer :: i,junk |
| 436 |
|
|
| 437 |
|
if (present(status)) status = 0 |
| 412 |
– |
|
| 413 |
– |
|
| 438 |
|
|
| 439 |
< |
!! Set gsComponetPlan pointer |
| 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 |
| 444 |
|
this_plan%gsComponentPlan => thisComponentPlan |
| 445 |
|
|
| 446 |
|
! Set this plan size for displs array. |
| 447 |
< |
this_plan%gsPlanSize = nDim * nComponents |
| 447 |
> |
this_plan%gsPlanSize = nDim * nObjects |
| 448 |
|
|
| 449 |
|
! Duplicate communicator for this plan |
| 450 |
< |
call mpi_comm_dup(thisComm,this_plan%myPlanComm,mpi_err) |
| 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) |
| 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) |
| 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 |
| 488 |
|
return |
| 489 |
|
end if |
| 490 |
|
|
| 467 |
– |
|
| 491 |
|
!! figure out the total number of particles in this plan |
| 492 |
|
this_plan%globalPlanSize = sum(this_plan%counts) |
| 493 |
|
|
| 471 |
– |
|
| 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 |
| 477 |
– |
|
| 478 |
– |
|
| 499 |
|
end subroutine plan_gather_scatter |
| 500 |
|
|
| 481 |
– |
|
| 501 |
|
subroutine unplan_gather_scatter(this_plan) |
| 502 |
|
type (gs_plan), intent(inout) :: this_plan |
| 503 |
|
|
| 485 |
– |
|
| 504 |
|
this_plan%gsComponentPlan => null() |
| 505 |
|
call mpi_comm_free(this_plan%myPlanComm,mpi_err) |
| 506 |
|
|
| 518 |
|
integer, intent(out), optional :: status |
| 519 |
|
integer :: i |
| 520 |
|
|
| 503 |
– |
|
| 504 |
– |
|
| 521 |
|
if (present(status)) status = 0 |
| 522 |
|
noffset = this_plan%displs(this_plan%myPlanRank) |
| 523 |
|
|
| 649 |
|
endif |
| 650 |
|
|
| 651 |
|
end subroutine scatter_double_2d |
| 652 |
< |
|
| 653 |
< |
|
| 638 |
< |
subroutine setTags(tags,status) |
| 652 |
> |
|
| 653 |
> |
subroutine setAtomTags(tags, status) |
| 654 |
|
integer, dimension(:) :: tags |
| 655 |
|
integer :: status |
| 656 |
|
|
| 657 |
|
integer :: alloc_stat |
| 658 |
|
|
| 659 |
< |
integer :: ncol |
| 660 |
< |
integer :: nrow |
| 659 |
> |
integer :: nAtomsInCol |
| 660 |
> |
integer :: nAtomsInRow |
| 661 |
|
|
| 662 |
|
status = 0 |
| 663 |
|
! allocate row arrays |
| 664 |
< |
nrow = getNrow(plan_row) |
| 665 |
< |
ncol = getNcol(plan_col) |
| 664 |
> |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
| 665 |
> |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
| 666 |
|
|
| 667 |
< |
if(.not. allocated(tagLocal)) then |
| 668 |
< |
allocate(tagLocal(size(tags)),STAT=alloc_stat) |
| 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(tagLocal) |
| 675 |
< |
allocate(tagLocal(size(tags)),STAT=alloc_stat) |
| 674 |
> |
deallocate(AtomLocalToGlobal) |
| 675 |
> |
allocate(AtomLocalToGlobal(size(tags)),STAT=alloc_stat) |
| 676 |
|
if (alloc_stat /= 0 ) then |
| 677 |
|
status = -1 |
| 678 |
|
return |
| 680 |
|
|
| 681 |
|
endif |
| 682 |
|
|
| 683 |
< |
tagLocal = tags |
| 683 |
> |
AtomLocalToGlobal = tags |
| 684 |
|
|
| 685 |
< |
|
| 686 |
< |
if (.not. allocated(tagRow)) then |
| 672 |
< |
allocate(tagRow(nrow),STAT=alloc_stat) |
| 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(tagRow) |
| 693 |
< |
allocate(tagRow(nrow),STAT=alloc_stat) |
| 692 |
> |
deallocate(AtomRowToGlobal) |
| 693 |
> |
allocate(AtomRowToGlobal(nAtomsInRow),STAT=alloc_stat) |
| 694 |
|
if (alloc_stat /= 0 ) then |
| 695 |
|
status = -1 |
| 696 |
|
return |
| 698 |
|
|
| 699 |
|
endif |
| 700 |
|
! allocate column arrays |
| 701 |
< |
if (.not. allocated(tagColumn)) then |
| 702 |
< |
allocate(tagColumn(ncol),STAT=alloc_stat) |
| 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(tagColumn) |
| 709 |
< |
allocate(tagColumn(ncol),STAT=alloc_stat) |
| 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,tagRow,plan_row) |
| 717 |
< |
call gather(tags,tagColumn,plan_col) |
| 718 |
< |
|
| 719 |
< |
|
| 706 |
< |
end subroutine setTags |
| 716 |
> |
call gather(tags, AtomRowToGlobal, plan_atom_row) |
| 717 |
> |
call gather(tags, AtomColToGlobal, plan_atom_col) |
| 718 |
> |
|
| 719 |
> |
end subroutine setAtomTags |
| 720 |
|
|
| 721 |
< |
! pure function getNcol(thisplan) result(ncol) |
| 722 |
< |
function getNcol(thisplan) result(ncol) |
| 723 |
< |
type (gs_plan), intent(in) :: thisplan |
| 711 |
< |
integer :: ncol |
| 712 |
< |
ncol = thisplan%gsComponentPlan%nComponentsColumn |
| 713 |
< |
end function getNcol |
| 721 |
> |
subroutine setGroupTags(tags, status) |
| 722 |
> |
integer, dimension(:) :: tags |
| 723 |
> |
integer :: status |
| 724 |
|
|
| 725 |
< |
! pure function getNrow(thisplan) result(nrow) |
| 726 |
< |
function getNrow(thisplan) result(nrow) |
| 727 |
< |
type (gs_plan), intent(in) :: thisplan |
| 728 |
< |
integer :: nrow |
| 719 |
< |
nrow = thisplan%gsComponentPlan%nComponentsRow |
| 720 |
< |
end function getNrow |
| 725 |
> |
integer :: alloc_stat |
| 726 |
> |
|
| 727 |
> |
integer :: nGroupsInCol |
| 728 |
> |
integer :: nGroupsInRow |
| 729 |
|
|
| 730 |
< |
function getNcolGroup(thisplan) result(ncol_group) |
| 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 :: ncol_group |
| 772 |
< |
ncol_group = thisplan%gsComponentPlan%nGroupColumn |
| 773 |
< |
end function getNcolGroup |
| 771 |
> |
integer :: nInCol |
| 772 |
> |
nInCol = thisplan%gsComponentPlan%nAtomsInColumn |
| 773 |
> |
end function getNatomsInCol |
| 774 |
|
|
| 775 |
< |
function getNrowGroup(thisplan) result(nrow_group) |
| 775 |
> |
function getNatomsInRow(thisplan) result(nInRow) |
| 776 |
|
type (gs_plan), intent(in) :: thisplan |
| 777 |
< |
integer :: nrow_group |
| 778 |
< |
nrow_group = thisplan%gsComponentPlan%nGroupRow |
| 779 |
< |
end function getNrowGroup |
| 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 |
| 799 |
|
endif |
| 800 |
|
end function isMPISimSet |
| 801 |
|
|
| 743 |
– |
|
| 744 |
– |
|
| 802 |
|
subroutine printComponentPlan(this_plan,printNode) |
| 803 |
|
|
| 804 |
|
type (mpiComponentPlan), intent(in) :: this_plan |
| 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,*) "myNlocal: ", mpiSim%myNlocal |
| 822 |
> |
write(default_error,*) "nAtomsLocal: ", mpiSim%nAtomsLocal |
| 823 |
|
write(default_error,*) "myNode: ", mpiSim%myNode |
| 824 |
< |
write(default_error,*) "numberProcessors: ", mpiSim%numberProcessors |
| 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,*) "numberRows: ", mpiSim%numberRows |
| 828 |
< |
write(default_error,*) "numberColumns: ", mpiSim%numberColumns |
| 829 |
< |
write(default_error,*) "nComponentsRow: ", mpiSim%nComponentsRow |
| 830 |
< |
write(default_error,*) "nComponentsColumn: ", mpiSim%nComponentsColumn |
| 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 |
