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mmeineke |
377 |
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chuckv |
631 |
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mmeineke |
377 |
!! MPI support for long range forces using force decomposition |
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!! on a square grid of processors. |
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!! Corresponds to mpiSimunation.cpp for C++ |
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!! mpi_module also contains a private interface for mpi f90 routines. |
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!! |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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tim |
1198 |
!! @version $Id: mpiSimulation_module.F90,v 1.13 2004-05-27 00:48:12 tim Exp $, $Date: 2004-05-27 00:48:12 $, $Name: not supported by cvs2svn $, $Revision: 1.13 $ |
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mmeineke |
377 |
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module mpiSimulation |
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use definitions |
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chuckv |
631 |
#ifdef IS_MPI |
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chuckv |
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use oopseMPI |
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mmeineke |
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implicit none |
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PRIVATE |
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!! PUBLIC Subroutines contained in this module |
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!! gather and scatter are a generic interface |
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!! to gather and scatter routines |
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public :: gather, scatter |
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public :: setupSimParallel |
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public :: replanSimParallel |
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tim |
1198 |
public :: getNatomsInCol |
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public :: getNatomsInRow |
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public :: getNgroupsInCol |
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public :: getNgroupsInRow |
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mmeineke |
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public :: isMPISimSet |
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public :: printComponentPlan |
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public :: getMyNode |
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!! PUBLIC Subroutines contained in MPI module |
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public :: mpi_bcast |
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public :: mpi_allreduce |
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chuckv |
858 |
! public :: mpi_reduce |
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mmeineke |
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public :: mpi_send |
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public :: mpi_recv |
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public :: mpi_get_processor_name |
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public :: mpi_finalize |
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!! PUBLIC mpi variables |
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public :: mpi_comm_world |
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public :: mpi_character |
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public :: mpi_integer |
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public :: mpi_double_precision |
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public :: mpi_sum |
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public :: mpi_max |
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public :: mpi_status_size |
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public :: mpi_any_source |
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chuckv |
694 |
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mmeineke |
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!! Safety logical to prevent access to ComponetPlan until |
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!! set by C++. |
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gezelter |
747 |
logical, save :: ComponentPlanSet = .false. |
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mmeineke |
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!! generic mpi error declaration. |
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gezelter |
747 |
integer, public :: mpi_err |
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mmeineke |
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chuckv |
694 |
#ifdef PROFILE |
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public :: printCommTime |
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chuckv |
883 |
public :: getCommTime |
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real,save :: commTime = 0.0 |
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real :: commTimeInitial,commTimeFinal |
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chuckv |
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#endif |
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mmeineke |
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!! Include mpiComponentPlan type. mpiComponentPlan is a |
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!! dual header file for both c and fortran. |
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#define __FORTRAN90 |
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#include "mpiComponentPlan.h" |
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!! Tags used during force loop for parallel simulation |
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tim |
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integer, public, allocatable, dimension(:) :: AtomLocalToGlobal |
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integer, public, allocatable, dimension(:) :: AtomRowToGlobal |
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integer, public, allocatable, dimension(:) :: AtomColToGlobal |
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integer, public, allocatable, dimension(:) :: GroupLocalToGlobal |
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integer, public, allocatable, dimension(:) :: GroupRowToGlobal |
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integer, public, allocatable, dimension(:) :: GroupColToGlobal |
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mmeineke |
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!! Logical set true if mpiSimulation has been initialized |
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gezelter |
747 |
logical, save :: isSimSet = .false. |
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mmeineke |
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gezelter |
747 |
type (mpiComponentPlan), save :: mpiSim |
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mmeineke |
377 |
|
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!! gs_plan contains plans for gather and scatter routines |
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type, public :: gs_plan |
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private |
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type (mpiComponentPlan), pointer :: gsComponentPlan => NULL() |
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integer :: gsPlanSize !! size of this plan (nDim*nComponents) |
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integer :: globalPlanSize !! size of all components in plan |
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integer, dimension(:), pointer :: displs !! Displacements array for mpi indexed from 0. |
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integer, dimension(:), pointer :: counts !! Counts array for mpi indexed from 0. |
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integer :: myPlanComm !! My communicator for this plan |
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integer :: myPlanRank !! My rank in this plan |
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integer :: planNprocs !! Number of processors in this plan |
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end type gs_plan |
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! plans for different decompositions |
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tim |
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type (gs_plan), public, save :: plan_atom_row |
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type (gs_plan), public, save :: plan_atom_row_3d |
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type (gs_plan), public, save :: plan_atom_col |
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type (gs_plan), public, save :: plan_atom_col_3d |
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type (gs_plan), public, save :: plan_atom_row_Rotation |
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type (gs_plan), public, save :: plan_atom_col_Rotation |
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type (gs_plan), public, save :: plan_group_row |
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type (gs_plan), public, save :: plan_group_col |
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type (gs_plan), public, save :: plan_group_row_3d |
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type (gs_plan), public, save :: plan_group_col_3d |
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mmeineke |
377 |
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type (mpiComponentPlan), pointer :: simComponentPlan |
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! interface for gather scatter routines |
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!! Generic interface for gather. |
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!! Gathers an local array into row or column array |
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!! Interface provided for integer, double and double |
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!! rank 2 arrays. |
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interface gather |
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module procedure gather_integer |
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module procedure gather_double |
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module procedure gather_double_2d |
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end interface |
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!! Generic interface for scatter. |
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!! Scatters a row or column array, adding componets |
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!! and reducing them to a local nComponent array. |
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!! Interface provided for double and double rank=2 arrays. |
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interface scatter |
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module procedure scatter_double |
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module procedure scatter_double_2d |
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end interface |
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contains |
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!! Sets up mpiComponentPlan with structure passed from C++. |
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tim |
1198 |
subroutine setupSimParallel(thisComponentPlan,nAtomTags,atomTags,status) |
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mmeineke |
377 |
! Passed Arguments |
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!! mpiComponentPlan struct from C |
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type (mpiComponentPlan), intent(inout) :: thisComponentPlan |
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!! Number of tags passed, nlocal |
148 |
tim |
1198 |
integer, intent(in) :: nAtomTags |
149 |
mmeineke |
377 |
!! Result status, 0 = normal, -1 = error |
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integer, intent(out) :: status |
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integer :: localStatus |
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!! Global reference tag for local particles |
153 |
tim |
1198 |
integer, dimension(nAtomTags),intent(inout) :: atomTags |
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mmeineke |
377 |
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tim |
1198 |
write(*,*) 'mpiSim_mod thinks node', thisComponentPlan%myNode, & |
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' has atomTags(1) = ', atomTags(1) |
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mmeineke |
377 |
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status = 0 |
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if (componentPlanSet) then |
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return |
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endif |
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componentPlanSet = .true. |
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!! copy c component plan to fortran |
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mpiSim = thisComponentPlan |
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write(*,*) "Seting up simParallel" |
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168 |
tim |
1198 |
call make_Force_Grid(mpiSim, localStatus) |
169 |
mmeineke |
377 |
if (localStatus /= 0) then |
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write(default_error,*) "Error creating force grid" |
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status = -1 |
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return |
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endif |
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175 |
tim |
1198 |
call updateGridComponents(mpiSim, localStatus) |
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mmeineke |
377 |
if (localStatus /= 0) then |
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write(default_error,*) "Error updating grid components" |
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status = -1 |
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return |
180 |
tim |
1198 |
endif |
181 |
mmeineke |
377 |
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!! initialize gather and scatter plans used in this simulation |
183 |
tim |
1198 |
call plan_gather_scatter(1, mpiSim%nAtomsLocal, & |
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mpiSim, mpiSim%rowComm, plan_atom_row) |
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call plan_gather_scatter(nDim, mpiSim%nAtomsLocal, & |
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mpiSim, mpiSim%rowComm, plan_atom_row_3d) |
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call plan_gather_scatter(9, mpiSim%nAtomsLocal, & |
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mpiSim, mpiSim%rowComm, plan_atom_row_Rotation) |
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call plan_gather_scatter(1, mpiSim%nGroupsLocal, & |
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mpiSim, mpiSim%rowComm, plan_group_row) |
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call plan_gather_scatter(nDim, mpiSim%nGroupsLocal, & |
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mpiSim, mpiSim%rowComm, plan_group_row_3d) |
193 |
gezelter |
1150 |
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194 |
tim |
1198 |
call plan_gather_scatter(1, mpiSim%nAtomsLocal, & |
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mpiSim, mpiSim%columnComm, plan_atom_col) |
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call plan_gather_scatter(nDim, mpiSim%nAtomsLocal, & |
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mpiSim, mpiSim%columnComm, plan_atom_col_3d) |
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call plan_gather_scatter(9, mpiSim%nAtomsLocal, & |
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mpiSim, mpiSim%columnComm, plan_atom_col_Rotation) |
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call plan_gather_scatter(1, mpiSim%nGroupsLocal, & |
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mpiSim, mpiSim%columnComm, plan_group_col) |
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call plan_gather_scatter(nDim, mpiSim%nGroupsLocal, & |
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mpiSim, mpiSim%columnComm, plan_group_col_3d) |
204 |
gezelter |
1150 |
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mmeineke |
377 |
! Initialize tags |
206 |
tim |
1198 |
|
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call setAtomTags(atomTags,localStatus) |
208 |
mmeineke |
377 |
if (localStatus /= 0) then |
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status = -1 |
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return |
211 |
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endif |
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isSimSet = .true. |
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! call printComponentPlan(mpiSim,0) |
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end subroutine setupSimParallel |
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subroutine replanSimParallel(thisComponentPlan,status) |
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! Passed Arguments |
219 |
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!! mpiComponentPlan struct from C |
220 |
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type (mpiComponentPlan), intent(inout) :: thisComponentPlan |
221 |
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integer, intent(out) :: status |
222 |
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integer :: localStatus |
223 |
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integer :: mpierror |
224 |
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status = 0 |
225 |
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226 |
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call updateGridComponents(thisComponentPlan,localStatus) |
227 |
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if (localStatus /= 0) then |
228 |
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status = -1 |
229 |
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return |
230 |
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endif |
231 |
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232 |
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!! Unplan Gather Scatter plans |
233 |
tim |
1198 |
call unplan_gather_scatter(plan_atom_row) |
234 |
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call unplan_gather_scatter(plan_atom_row_3d) |
235 |
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call unplan_gather_scatter(plan_atom_row_Rotation) |
236 |
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call unplan_gather_scatter(plan_group_row) |
237 |
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call unplan_gather_scatter(plan_group_row_3d) |
238 |
gezelter |
1150 |
|
239 |
tim |
1198 |
call unplan_gather_scatter(plan_atom_col) |
240 |
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call unplan_gather_scatter(plan_atom_col_3d) |
241 |
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call unplan_gather_scatter(plan_atom_col_Rotation) |
242 |
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call unplan_gather_scatter(plan_group_col) |
243 |
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call unplan_gather_scatter(plan_group_col_3d) |
244 |
mmeineke |
377 |
|
245 |
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!! initialize gather and scatter plans used in this simulation |
246 |
tim |
1198 |
call plan_gather_scatter(1, mpiSim%nAtomsLocal, & |
247 |
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mpiSim, mpiSim%rowComm, plan_atom_row) |
248 |
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call plan_gather_scatter(nDim, mpiSim%nAtomsLocal, & |
249 |
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mpiSim, mpiSim%rowComm, plan_atom_row_3d) |
250 |
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call plan_gather_scatter(9, mpiSim%nAtomsLocal, & |
251 |
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mpiSim, mpiSim%rowComm, plan_atom_row_Rotation) |
252 |
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call plan_gather_scatter(1, mpiSim%nGroupsLocal, & |
253 |
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mpiSim, mpiSim%rowComm, plan_group_row) |
254 |
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call plan_gather_scatter(nDim, mpiSim%nGroupsLocal, & |
255 |
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mpiSim, mpiSim%rowComm, plan_group_row_3d) |
256 |
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257 |
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call plan_gather_scatter(1, mpiSim%nAtomsLocal, & |
258 |
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mpiSim, mpiSim%columnComm, plan_atom_col) |
259 |
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call plan_gather_scatter(nDim, mpiSim%nAtomsLocal, & |
260 |
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mpiSim, mpiSim%columnComm, plan_atom_col_3d) |
261 |
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call plan_gather_scatter(9, mpiSim%nAtomsLocal, & |
262 |
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mpiSim, mpiSim%columnComm, plan_atom_col_Rotation) |
263 |
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call plan_gather_scatter(1, mpiSim%nGroupsLocal, & |
264 |
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mpiSim, mpiSim%columnComm, plan_group_col) |
265 |
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call plan_gather_scatter(nDim, mpiSim%nGroupsLocal, & |
266 |
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mpiSim, mpiSim%columnComm, plan_group_col_3d) |
267 |
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268 |
mmeineke |
377 |
end subroutine replanSimParallel |
269 |
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270 |
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!! Updates number of row and column components for long range forces. |
271 |
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subroutine updateGridComponents(thisComponentPlan,status) |
272 |
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type (mpiComponentPlan) :: thisComponentPlan !! mpiComponentPlan |
273 |
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274 |
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!! Status return |
275 |
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!! - 0 Success |
276 |
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!! - -1 Failure |
277 |
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integer, intent(out) :: status |
278 |
tim |
1198 |
integer :: nAtomsLocal |
279 |
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integer :: nAtomsInRow = 0 |
280 |
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integer :: nAtomsInColumn = 0 |
281 |
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integer :: nGroupsLocal |
282 |
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integer :: nGroupsInRow = 0 |
283 |
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integer :: nGroupsInColumn = 0 |
284 |
mmeineke |
377 |
integer :: mpiErrors |
285 |
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286 |
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status = 0 |
287 |
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if (.not. componentPlanSet) return |
288 |
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289 |
tim |
1198 |
if (thisComponentPlan%nAtomsLocal == 0) then |
290 |
mmeineke |
377 |
status = -1 |
291 |
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return |
292 |
tim |
1198 |
endif |
293 |
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if (thisComponentPlan%nGroupsLocal == 0) then |
294 |
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status = -1 |
295 |
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return |
296 |
mmeineke |
377 |
endif |
297 |
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298 |
tim |
1198 |
nAtomsLocal = thisComponentPlan%nAtomsLocal |
299 |
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nGroupsLocal = thisComponentPlan%nGroupsLocal |
300 |
mmeineke |
377 |
|
301 |
tim |
1198 |
call mpi_allreduce(nAtomsLocal, nAtomsInRow, 1, mpi_integer, & |
302 |
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mpi_sum, thisComponentPlan%rowComm, mpiErrors) |
303 |
mmeineke |
377 |
if (mpiErrors /= 0) then |
304 |
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status = -1 |
305 |
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return |
306 |
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endif |
307 |
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308 |
tim |
1198 |
call mpi_allreduce(nAtomsLocal, nAtomsInColumn, 1, mpi_integer, & |
309 |
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mpi_sum, thisComponentPlan%columnComm, mpiErrors) |
310 |
mmeineke |
377 |
if (mpiErrors /= 0) then |
311 |
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status = -1 |
312 |
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return |
313 |
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endif |
314 |
tim |
1198 |
|
315 |
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call mpi_allreduce(nGroupsLocal, nGroupsInRow, 1, mpi_integer, & |
316 |
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mpi_sum, thisComponentPlan%rowComm, mpiErrors) |
317 |
|
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if (mpiErrors /= 0) then |
318 |
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status = -1 |
319 |
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return |
320 |
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endif |
321 |
mmeineke |
377 |
|
322 |
tim |
1198 |
call mpi_allreduce(nGroupsLocal, nGroupsInColumn, 1, mpi_integer, & |
323 |
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mpi_sum, thisComponentPlan%columnComm, mpiErrors) |
324 |
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if (mpiErrors /= 0) then |
325 |
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status = -1 |
326 |
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return |
327 |
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endif |
328 |
mmeineke |
377 |
|
329 |
tim |
1198 |
thisComponentPlan%nAtomsInRow = nAtomsInRow |
330 |
|
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thisComponentPlan%nAtomsInColumn = nAtomsInColumn |
331 |
|
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thisComponentPlan%nGroupsInRow = nGroupsInRow |
332 |
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thisComponentPlan%nGroupsInColumn = nGroupsInColumn |
333 |
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|
334 |
mmeineke |
377 |
end subroutine updateGridComponents |
335 |
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336 |
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|
337 |
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!! Creates a square force decomposition of processors into row and column |
338 |
|
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!! communicators. |
339 |
|
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subroutine make_Force_Grid(thisComponentPlan,status) |
340 |
|
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type (mpiComponentPlan) :: thisComponentPlan |
341 |
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integer, intent(out) :: status !! status returns -1 if error |
342 |
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integer :: nColumnsMax !! Maximum number of columns |
343 |
|
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integer :: nWorldProcessors !! Total number of processors in World comm. |
344 |
|
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integer :: rowIndex !! Row for this processor. |
345 |
|
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integer :: columnIndex !! Column for this processor. |
346 |
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integer :: nRows !! Total number of rows. |
347 |
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integer :: nColumns !! Total number of columns. |
348 |
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integer :: mpiErrors !! MPI errors. |
349 |
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integer :: rowCommunicator !! MPI row communicator. |
350 |
|
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integer :: columnCommunicator |
351 |
|
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integer :: myWorldRank |
352 |
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integer :: i |
353 |
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354 |
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355 |
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if (.not. ComponentPlanSet) return |
356 |
|
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status = 0 |
357 |
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|
358 |
|
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!! We make a dangerous assumption here that if numberProcessors is |
359 |
|
|
!! zero, then we need to get the information from MPI. |
360 |
tim |
1198 |
if (thisComponentPlan%nProcessors == 0 ) then |
361 |
mmeineke |
377 |
call mpi_comm_size( MPI_COMM_WORLD, nWorldProcessors,mpiErrors) |
362 |
|
|
if ( mpiErrors /= 0 ) then |
363 |
|
|
status = -1 |
364 |
|
|
return |
365 |
|
|
endif |
366 |
|
|
call mpi_comm_rank( MPI_COMM_WORLD,myWorldRank,mpiErrors) |
367 |
|
|
if ( mpiErrors /= 0 ) then |
368 |
|
|
status = -1 |
369 |
|
|
return |
370 |
|
|
endif |
371 |
|
|
|
372 |
|
|
else |
373 |
tim |
1198 |
nWorldProcessors = thisComponentPlan%nProcessors |
374 |
mmeineke |
377 |
myWorldRank = thisComponentPlan%myNode |
375 |
|
|
endif |
376 |
|
|
|
377 |
|
|
nColumnsMax = nint(sqrt(real(nWorldProcessors,kind=dp))) |
378 |
|
|
|
379 |
|
|
do i = 1, nColumnsMax |
380 |
|
|
if (mod(nWorldProcessors,i) == 0) nColumns = i |
381 |
|
|
end do |
382 |
|
|
|
383 |
|
|
nRows = nWorldProcessors/nColumns |
384 |
|
|
|
385 |
|
|
rowIndex = myWorldRank/nColumns |
386 |
|
|
|
387 |
|
|
call mpi_comm_split(mpi_comm_world,rowIndex,0,rowCommunicator,mpiErrors) |
388 |
|
|
if ( mpiErrors /= 0 ) then |
389 |
|
|
write(default_error,*) "MPI comm split failed at row communicator" |
390 |
|
|
status = -1 |
391 |
|
|
return |
392 |
|
|
endif |
393 |
|
|
|
394 |
|
|
columnIndex = mod(myWorldRank,nColumns) |
395 |
|
|
call mpi_comm_split(mpi_comm_world,columnIndex,0,columnCommunicator,mpiErrors) |
396 |
|
|
if ( mpiErrors /= 0 ) then |
397 |
|
|
write(default_error,*) "MPI comm split faild at columnCommunicator" |
398 |
|
|
status = -1 |
399 |
|
|
return |
400 |
|
|
endif |
401 |
|
|
|
402 |
|
|
! Set appropriate components of thisComponentPlan |
403 |
|
|
thisComponentPlan%rowComm = rowCommunicator |
404 |
|
|
thisComponentPlan%columnComm = columnCommunicator |
405 |
|
|
thisComponentPlan%rowIndex = rowIndex |
406 |
|
|
thisComponentPlan%columnIndex = columnIndex |
407 |
tim |
1198 |
thisComponentPlan%nRows = nRows |
408 |
|
|
thisComponentPlan%nColumns = nColumns |
409 |
mmeineke |
377 |
|
410 |
|
|
end subroutine make_Force_Grid |
411 |
|
|
|
412 |
|
|
!! initalizes a gather scatter plan |
413 |
tim |
1198 |
subroutine plan_gather_scatter( nDim, nObjects, thisComponentPlan, & |
414 |
|
|
thisComm, this_plan, status) |
415 |
mmeineke |
377 |
integer, intent(in) :: nDim !! Number of dimensions for gather scatter plan |
416 |
tim |
1198 |
integer, intent(in) :: nObjects |
417 |
mmeineke |
377 |
type (mpiComponentPlan), intent(in), target :: thisComponentPlan |
418 |
|
|
type (gs_plan), intent(out) :: this_plan !! MPI Component Plan |
419 |
|
|
integer, intent(in) :: thisComm !! MPI communicator for this plan |
420 |
|
|
|
421 |
|
|
integer :: arraySize !! size to allocate plan for |
422 |
|
|
integer, intent(out), optional :: status |
423 |
|
|
integer :: ierror |
424 |
|
|
integer :: i,junk |
425 |
|
|
|
426 |
|
|
if (present(status)) status = 0 |
427 |
|
|
|
428 |
tim |
1198 |
!! Set gsComponentPlan pointer |
429 |
mmeineke |
377 |
!! to the componet plan we want to use for this gather scatter plan. |
430 |
|
|
!! WARNING this could be dangerous since thisComponentPlan was origionally |
431 |
|
|
!! allocated in C++ and there is a significant difference between c and |
432 |
|
|
!! f95 pointers.... |
433 |
|
|
this_plan%gsComponentPlan => thisComponentPlan |
434 |
|
|
|
435 |
|
|
! Set this plan size for displs array. |
436 |
tim |
1198 |
this_plan%gsPlanSize = nDim * nObjects |
437 |
mmeineke |
377 |
|
438 |
|
|
! Duplicate communicator for this plan |
439 |
tim |
1198 |
call mpi_comm_dup(thisComm, this_plan%myPlanComm, mpi_err) |
440 |
mmeineke |
377 |
if (mpi_err /= 0) then |
441 |
|
|
if (present(status)) status = -1 |
442 |
|
|
return |
443 |
|
|
end if |
444 |
tim |
1198 |
call mpi_comm_rank(this_plan%myPlanComm, this_plan%myPlanRank, mpi_err) |
445 |
mmeineke |
377 |
if (mpi_err /= 0) then |
446 |
|
|
if (present(status)) status = -1 |
447 |
|
|
return |
448 |
|
|
end if |
449 |
|
|
|
450 |
tim |
1198 |
call mpi_comm_size(this_plan%myPlanComm, this_plan%planNprocs, mpi_err) |
451 |
mmeineke |
377 |
|
452 |
|
|
if (mpi_err /= 0) then |
453 |
|
|
if (present(status)) status = -1 |
454 |
|
|
return |
455 |
|
|
end if |
456 |
|
|
|
457 |
|
|
!! counts and displacements arrays are indexed from 0 to be compatable |
458 |
|
|
!! with MPI arrays. |
459 |
|
|
allocate (this_plan%counts(0:this_plan%planNprocs-1),STAT=ierror) |
460 |
|
|
if (ierror /= 0) then |
461 |
|
|
if (present(status)) status = -1 |
462 |
|
|
return |
463 |
|
|
end if |
464 |
|
|
|
465 |
|
|
allocate (this_plan%displs(0:this_plan%planNprocs-1),STAT=ierror) |
466 |
|
|
if (ierror /= 0) then |
467 |
|
|
if (present(status)) status = -1 |
468 |
|
|
return |
469 |
|
|
end if |
470 |
|
|
|
471 |
|
|
!! gather all the local sizes into a size # processors array. |
472 |
|
|
call mpi_allgather(this_plan%gsPlanSize,1,mpi_integer,this_plan%counts, & |
473 |
|
|
1,mpi_integer,thisComm,mpi_err) |
474 |
|
|
|
475 |
|
|
if (mpi_err /= 0) then |
476 |
|
|
if (present(status)) status = -1 |
477 |
|
|
return |
478 |
|
|
end if |
479 |
|
|
|
480 |
|
|
!! figure out the total number of particles in this plan |
481 |
|
|
this_plan%globalPlanSize = sum(this_plan%counts) |
482 |
|
|
|
483 |
|
|
!! initialize plan displacements. |
484 |
|
|
this_plan%displs(0) = 0 |
485 |
|
|
do i = 1, this_plan%planNprocs - 1,1 |
486 |
|
|
this_plan%displs(i) = this_plan%displs(i-1) + this_plan%counts(i-1) |
487 |
|
|
end do |
488 |
|
|
end subroutine plan_gather_scatter |
489 |
|
|
|
490 |
|
|
subroutine unplan_gather_scatter(this_plan) |
491 |
|
|
type (gs_plan), intent(inout) :: this_plan |
492 |
|
|
|
493 |
|
|
this_plan%gsComponentPlan => null() |
494 |
|
|
call mpi_comm_free(this_plan%myPlanComm,mpi_err) |
495 |
|
|
|
496 |
|
|
deallocate(this_plan%counts) |
497 |
|
|
deallocate(this_plan%displs) |
498 |
|
|
|
499 |
|
|
end subroutine unplan_gather_scatter |
500 |
|
|
|
501 |
|
|
subroutine gather_integer( sbuffer, rbuffer, this_plan, status) |
502 |
|
|
|
503 |
chuckv |
858 |
type (gs_plan), intent(inout) :: this_plan |
504 |
|
|
integer, dimension(:), intent(inout) :: sbuffer |
505 |
|
|
integer, dimension(:), intent(inout) :: rbuffer |
506 |
mmeineke |
377 |
integer :: noffset |
507 |
|
|
integer, intent(out), optional :: status |
508 |
|
|
integer :: i |
509 |
|
|
|
510 |
|
|
if (present(status)) status = 0 |
511 |
|
|
noffset = this_plan%displs(this_plan%myPlanRank) |
512 |
|
|
|
513 |
|
|
! if (getmyNode() == 1) then |
514 |
|
|
! write(*,*) "Node 0 printing allgatherv vars" |
515 |
|
|
! write(*,*) "Noffset: ", noffset |
516 |
|
|
! write(*,*) "PlanSize: ", this_plan%gsPlanSize |
517 |
|
|
! write(*,*) "PlanComm: ", this_plan%myPlanComm |
518 |
|
|
! end if |
519 |
|
|
|
520 |
|
|
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_integer, & |
521 |
|
|
rbuffer,this_plan%counts,this_plan%displs,mpi_integer, & |
522 |
|
|
this_plan%myPlanComm, mpi_err) |
523 |
|
|
|
524 |
|
|
if (mpi_err /= 0) then |
525 |
|
|
if (present(status)) status = -1 |
526 |
|
|
endif |
527 |
|
|
|
528 |
|
|
end subroutine gather_integer |
529 |
|
|
|
530 |
|
|
subroutine gather_double( sbuffer, rbuffer, this_plan, status) |
531 |
|
|
|
532 |
|
|
type (gs_plan), intent(in) :: this_plan |
533 |
chuckv |
858 |
real( kind = DP ), dimension(:), intent(inout) :: sbuffer |
534 |
|
|
real( kind = DP ), dimension(:), intent(inout) :: rbuffer |
535 |
mmeineke |
377 |
integer :: noffset |
536 |
|
|
integer, intent(out), optional :: status |
537 |
|
|
|
538 |
|
|
|
539 |
|
|
if (present(status)) status = 0 |
540 |
|
|
noffset = this_plan%displs(this_plan%myPlanRank) |
541 |
chuckv |
694 |
#ifdef PROFILE |
542 |
chuckv |
883 |
call cpu_time(commTimeInitial) |
543 |
chuckv |
694 |
#endif |
544 |
mmeineke |
377 |
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_double_precision, & |
545 |
|
|
rbuffer,this_plan%counts,this_plan%displs,mpi_double_precision, & |
546 |
|
|
this_plan%myPlanComm, mpi_err) |
547 |
chuckv |
694 |
#ifdef PROFILE |
548 |
chuckv |
883 |
call cpu_time(commTimeFinal) |
549 |
chuckv |
694 |
commTime = commTime + commTimeFinal - commTimeInitial |
550 |
|
|
#endif |
551 |
mmeineke |
377 |
|
552 |
|
|
if (mpi_err /= 0) then |
553 |
|
|
if (present(status)) status = -1 |
554 |
|
|
endif |
555 |
|
|
|
556 |
|
|
end subroutine gather_double |
557 |
|
|
|
558 |
|
|
subroutine gather_double_2d( sbuffer, rbuffer, this_plan, status) |
559 |
|
|
|
560 |
|
|
type (gs_plan), intent(in) :: this_plan |
561 |
chuckv |
858 |
real( kind = DP ), dimension(:,:), intent(inout) :: sbuffer |
562 |
|
|
real( kind = DP ), dimension(:,:), intent(inout) :: rbuffer |
563 |
mmeineke |
377 |
integer :: noffset,i,ierror |
564 |
|
|
integer, intent(out), optional :: status |
565 |
|
|
|
566 |
|
|
external mpi_allgatherv |
567 |
|
|
|
568 |
|
|
if (present(status)) status = 0 |
569 |
|
|
|
570 |
|
|
! noffset = this_plan%displs(this_plan%me) |
571 |
chuckv |
694 |
#ifdef PROFILE |
572 |
chuckv |
883 |
call cpu_time(commTimeInitial) |
573 |
chuckv |
694 |
#endif |
574 |
|
|
|
575 |
mmeineke |
377 |
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_double_precision, & |
576 |
|
|
rbuffer,this_plan%counts,this_plan%displs,mpi_double_precision, & |
577 |
|
|
this_plan%myPlanComm, mpi_err) |
578 |
|
|
|
579 |
chuckv |
694 |
#ifdef PROFILE |
580 |
chuckv |
883 |
call cpu_time(commTimeFinal) |
581 |
chuckv |
694 |
commTime = commTime + commTimeFinal - commTimeInitial |
582 |
|
|
#endif |
583 |
|
|
|
584 |
mmeineke |
377 |
if (mpi_err /= 0) then |
585 |
|
|
if (present(status)) status = -1 |
586 |
|
|
endif |
587 |
|
|
|
588 |
|
|
end subroutine gather_double_2d |
589 |
|
|
|
590 |
|
|
subroutine scatter_double( sbuffer, rbuffer, this_plan, status) |
591 |
|
|
|
592 |
|
|
type (gs_plan), intent(in) :: this_plan |
593 |
chuckv |
858 |
real( kind = DP ), dimension(:), intent(inout) :: sbuffer |
594 |
|
|
real( kind = DP ), dimension(:), intent(inout) :: rbuffer |
595 |
mmeineke |
377 |
integer, intent(out), optional :: status |
596 |
|
|
external mpi_reduce_scatter |
597 |
|
|
|
598 |
|
|
if (present(status)) status = 0 |
599 |
|
|
|
600 |
chuckv |
694 |
#ifdef PROFILE |
601 |
chuckv |
883 |
call cpu_time(commTimeInitial) |
602 |
chuckv |
694 |
#endif |
603 |
mmeineke |
377 |
call mpi_reduce_scatter(sbuffer,rbuffer, this_plan%counts, & |
604 |
|
|
mpi_double_precision, MPI_SUM, this_plan%myPlanComm, mpi_err) |
605 |
chuckv |
694 |
#ifdef PROFILE |
606 |
chuckv |
883 |
call cpu_time(commTimeFinal) |
607 |
chuckv |
694 |
commTime = commTime + commTimeFinal - commTimeInitial |
608 |
|
|
#endif |
609 |
mmeineke |
377 |
|
610 |
|
|
if (mpi_err /= 0) then |
611 |
|
|
if (present(status)) status = -1 |
612 |
|
|
endif |
613 |
|
|
|
614 |
|
|
end subroutine scatter_double |
615 |
|
|
|
616 |
|
|
subroutine scatter_double_2d( sbuffer, rbuffer, this_plan, status) |
617 |
|
|
|
618 |
|
|
type (gs_plan), intent(in) :: this_plan |
619 |
chuckv |
858 |
real( kind = DP ), dimension(:,:), intent(inout) :: sbuffer |
620 |
|
|
real( kind = DP ), dimension(:,:), intent(inout) :: rbuffer |
621 |
mmeineke |
377 |
integer, intent(out), optional :: status |
622 |
|
|
external mpi_reduce_scatter |
623 |
|
|
|
624 |
|
|
if (present(status)) status = 0 |
625 |
chuckv |
694 |
#ifdef PROFILE |
626 |
chuckv |
883 |
call cpu_time(commTimeInitial) |
627 |
chuckv |
694 |
#endif |
628 |
|
|
|
629 |
mmeineke |
377 |
call mpi_reduce_scatter(sbuffer,rbuffer, this_plan%counts, & |
630 |
|
|
mpi_double_precision, MPI_SUM, this_plan%myPlanComm, mpi_err) |
631 |
chuckv |
694 |
#ifdef PROFILE |
632 |
chuckv |
883 |
call cpu_time(commTimeFinal) |
633 |
chuckv |
694 |
commTime = commTime + commTimeFinal - commTimeInitial |
634 |
|
|
#endif |
635 |
mmeineke |
377 |
|
636 |
|
|
if (mpi_err /= 0) then |
637 |
|
|
if (present(status)) status = -1 |
638 |
|
|
endif |
639 |
|
|
|
640 |
|
|
end subroutine scatter_double_2d |
641 |
tim |
1198 |
|
642 |
|
|
subroutine setAtomTags(tags, status) |
643 |
mmeineke |
377 |
integer, dimension(:) :: tags |
644 |
|
|
integer :: status |
645 |
|
|
|
646 |
|
|
integer :: alloc_stat |
647 |
|
|
|
648 |
tim |
1198 |
integer :: nAtomsInCol |
649 |
|
|
integer :: nAtomsInRow |
650 |
mmeineke |
377 |
|
651 |
|
|
status = 0 |
652 |
|
|
! allocate row arrays |
653 |
tim |
1198 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
654 |
|
|
nAtomsInCol = getNatomsInCol(plan_atom_col) |
655 |
chuckv |
882 |
|
656 |
tim |
1198 |
if(.not. allocated(AtomLocalToGlobal)) then |
657 |
|
|
allocate(AtomLocalToGlobal(size(tags)),STAT=alloc_stat) |
658 |
chuckv |
882 |
if (alloc_stat /= 0 ) then |
659 |
|
|
status = -1 |
660 |
|
|
return |
661 |
|
|
endif |
662 |
|
|
else |
663 |
tim |
1198 |
deallocate(AtomLocalToGlobal) |
664 |
|
|
allocate(AtomLocalToGlobal(size(tags)),STAT=alloc_stat) |
665 |
chuckv |
882 |
if (alloc_stat /= 0 ) then |
666 |
|
|
status = -1 |
667 |
|
|
return |
668 |
|
|
endif |
669 |
mmeineke |
377 |
|
670 |
chuckv |
882 |
endif |
671 |
|
|
|
672 |
tim |
1198 |
AtomLocalToGlobal = tags |
673 |
chuckv |
882 |
|
674 |
tim |
1198 |
if (.not. allocated(AtomRowToGlobal)) then |
675 |
|
|
allocate(AtomRowToGlobal(nAtomsInRow),STAT=alloc_stat) |
676 |
mmeineke |
377 |
if (alloc_stat /= 0 ) then |
677 |
|
|
status = -1 |
678 |
|
|
return |
679 |
|
|
endif |
680 |
|
|
else |
681 |
tim |
1198 |
deallocate(AtomRowToGlobal) |
682 |
|
|
allocate(AtomRowToGlobal(nAtomsInRow),STAT=alloc_stat) |
683 |
mmeineke |
377 |
if (alloc_stat /= 0 ) then |
684 |
|
|
status = -1 |
685 |
|
|
return |
686 |
|
|
endif |
687 |
|
|
|
688 |
|
|
endif |
689 |
|
|
! allocate column arrays |
690 |
tim |
1198 |
if (.not. allocated(AtomColToGlobal)) then |
691 |
|
|
allocate(AtomColToGlobal(nAtomsInCol),STAT=alloc_stat) |
692 |
mmeineke |
377 |
if (alloc_stat /= 0 ) then |
693 |
|
|
status = -1 |
694 |
|
|
return |
695 |
|
|
endif |
696 |
|
|
else |
697 |
tim |
1198 |
deallocate(AtomColToGlobal) |
698 |
|
|
allocate(AtomColToGlobal(nAtomsInCol),STAT=alloc_stat) |
699 |
mmeineke |
377 |
if (alloc_stat /= 0 ) then |
700 |
|
|
status = -1 |
701 |
|
|
return |
702 |
|
|
endif |
703 |
|
|
endif |
704 |
|
|
|
705 |
tim |
1198 |
call gather(tags, AtomRowToGlobal, plan_atom_row) |
706 |
|
|
call gather(tags, AtomColToGlobal, plan_atom_col) |
707 |
|
|
|
708 |
|
|
end subroutine setAtomTags |
709 |
|
|
|
710 |
|
|
function getNatomsInCol(thisplan) result(nInCol) |
711 |
mmeineke |
377 |
type (gs_plan), intent(in) :: thisplan |
712 |
tim |
1198 |
integer :: nInCol |
713 |
|
|
nInCol = thisplan%gsComponentPlan%nAtomsInColumn |
714 |
|
|
end function getNatomsInCol |
715 |
mmeineke |
377 |
|
716 |
tim |
1198 |
function getNatomsInRow(thisplan) result(nInRow) |
717 |
mmeineke |
377 |
type (gs_plan), intent(in) :: thisplan |
718 |
tim |
1198 |
integer :: nInRow |
719 |
|
|
nInRow = thisplan%gsComponentPlan%nAtomsInRow |
720 |
|
|
end function getNatomsInRow |
721 |
|
|
|
722 |
|
|
function getNgroupsInCol(thisplan) result(nInCol) |
723 |
gezelter |
1150 |
type (gs_plan), intent(in) :: thisplan |
724 |
tim |
1198 |
integer :: nInCol |
725 |
|
|
nInCol = thisplan%gsComponentPlan%nGroupsInColumn |
726 |
|
|
end function getNgroupsInCol |
727 |
gezelter |
1150 |
|
728 |
tim |
1198 |
function getNgroupsInRow(thisplan) result(nInRow) |
729 |
gezelter |
1150 |
type (gs_plan), intent(in) :: thisplan |
730 |
tim |
1198 |
integer :: nInRow |
731 |
|
|
nInRow = thisplan%gsComponentPlan%nGroupsInRow |
732 |
|
|
end function getNgroupsInRow |
733 |
|
|
|
734 |
mmeineke |
377 |
function isMPISimSet() result(isthisSimSet) |
735 |
|
|
logical :: isthisSimSet |
736 |
|
|
if (isSimSet) then |
737 |
|
|
isthisSimSet = .true. |
738 |
|
|
else |
739 |
|
|
isthisSimSet = .false. |
740 |
|
|
endif |
741 |
|
|
end function isMPISimSet |
742 |
|
|
|
743 |
|
|
subroutine printComponentPlan(this_plan,printNode) |
744 |
|
|
|
745 |
|
|
type (mpiComponentPlan), intent(in) :: this_plan |
746 |
|
|
integer, optional :: printNode |
747 |
|
|
logical :: print_me = .false. |
748 |
|
|
|
749 |
|
|
if (present(printNode)) then |
750 |
|
|
if (printNode == mpiSim%myNode) print_me = .true. |
751 |
|
|
else |
752 |
|
|
print_me = .true. |
753 |
|
|
endif |
754 |
|
|
|
755 |
|
|
if (print_me) then |
756 |
|
|
write(default_error,*) "SetupSimParallel: writing component plan" |
757 |
|
|
|
758 |
|
|
write(default_error,*) "nMolGlobal: ", mpiSim%nMolGlobal |
759 |
|
|
write(default_error,*) "nAtomsGlobal: ", mpiSim%nAtomsGlobal |
760 |
|
|
write(default_error,*) "nBondGlobal: ", mpiSim%nBondsGlobal |
761 |
|
|
write(default_error,*) "nTorsionsGlobal: ", mpiSim%nTorsionsGlobal |
762 |
|
|
write(default_error,*) "nSRIGlobal: ", mpiSim%nSRIGlobal |
763 |
tim |
1198 |
write(default_error,*) "nAtomsLocal: ", mpiSim%nAtomsLocal |
764 |
mmeineke |
377 |
write(default_error,*) "myNode: ", mpiSim%myNode |
765 |
tim |
1198 |
write(default_error,*) "nProcessors: ", mpiSim%nProcessors |
766 |
mmeineke |
377 |
write(default_error,*) "rowComm: ", mpiSim%rowComm |
767 |
|
|
write(default_error,*) "columnComm: ", mpiSim%columnComm |
768 |
tim |
1198 |
write(default_error,*) "nRows: ", mpiSim%nRows |
769 |
|
|
write(default_error,*) "nColumns: ", mpiSim%nColumns |
770 |
|
|
write(default_error,*) "nAtomsInRow: ", mpiSim%nAtomsInRow |
771 |
|
|
write(default_error,*) "nAtomsInColumn: ", mpiSim%nAtomsInColumn |
772 |
mmeineke |
377 |
write(default_error,*) "rowIndex: ", mpiSim%rowIndex |
773 |
|
|
write(default_error,*) "columnIndex: ", mpiSim%columnIndex |
774 |
|
|
endif |
775 |
|
|
end subroutine printComponentPlan |
776 |
|
|
|
777 |
|
|
function getMyNode() result(myNode) |
778 |
|
|
integer :: myNode |
779 |
|
|
myNode = mpiSim%myNode |
780 |
|
|
end function getMyNode |
781 |
|
|
|
782 |
chuckv |
694 |
#ifdef PROFILE |
783 |
|
|
subroutine printCommTime() |
784 |
|
|
write(*,*) "MPI communication time is: ", commTime |
785 |
chuckv |
883 |
end subroutine printCommTime |
786 |
chuckv |
694 |
|
787 |
chuckv |
883 |
function getCommTime() result(comm_time) |
788 |
|
|
real :: comm_time |
789 |
|
|
comm_time = commTime |
790 |
|
|
end function getCommTime |
791 |
|
|
|
792 |
chuckv |
694 |
#endif |
793 |
|
|
|
794 |
chuckv |
631 |
#endif // is_mpi |
795 |
mmeineke |
377 |
end module mpiSimulation |
796 |
|
|
|
797 |
chuckv |
631 |
|