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gezelter |
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!! 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 |
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!! @version $Id: mpiSimulation_module.F90,v 1.2 2004-09-24 16:27:57 tim Exp $, $Date: 2004-09-24 16:27:57 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ |
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gezelter |
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module mpiSimulation |
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use definitions |
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#ifdef IS_MPI |
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use oopseMPI |
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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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public :: getNatomsInCol |
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public :: getNatomsInRow |
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public :: getNgroupsInCol |
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public :: getNgroupsInRow |
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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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! public :: mpi_reduce |
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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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!! Safety logical to prevent access to ComponetPlan until |
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!! set by C++. |
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logical, save :: ComponentPlanSet = .false. |
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!! generic mpi error declaration. |
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integer, public :: mpi_err |
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#ifdef PROFILE |
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public :: printCommTime |
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public :: getCommTime |
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real,save :: commTime = 0.0 |
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real :: commTimeInitial,commTimeFinal |
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#endif |
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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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tim |
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#include "UseTheForce/mpiComponentPlan.h" |
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gezelter |
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!! Tags used during force loop for parallel simulation |
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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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!! Logical set true if mpiSimulation has been initialized |
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logical, save :: isSimSet = .false. |
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type (mpiComponentPlan), save :: mpiSim |
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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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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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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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subroutine setupSimParallel(thisComponentPlan, nAtomTags, atomTags, & |
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nGroupTags, groupTags, status) |
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!! 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 |
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integer, intent(in) :: nAtomTags, nGroupTags |
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!! 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 |
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integer, dimension(nAtomTags), intent(inout) :: atomTags |
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integer, dimension(nGroupTags), intent(inout) :: groupTags |
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!write(*,*) 'mpiSim_mod thinks node', thisComponentPlan%myNode, & |
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! ' has atomTags(1) = ', atomTags(1) |
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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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call make_Force_Grid(mpiSim, localStatus) |
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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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call updateGridComponents(mpiSim, localStatus) |
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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 |
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endif |
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!! initialize gather and scatter plans used in this simulation |
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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) |
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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) |
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! Initialize tags |
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call setAtomTags(atomTags,localStatus) |
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if (localStatus /= 0) then |
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status = -1 |
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return |
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endif |
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call setGroupTags(groupTags,localStatus) |
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if (localStatus /= 0) then |
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status = -1 |
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return |
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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 |
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!! mpiComponentPlan struct from C |
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type (mpiComponentPlan), intent(inout) :: thisComponentPlan |
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integer, intent(out) :: status |
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integer :: localStatus |
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integer :: mpierror |
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status = 0 |
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call updateGridComponents(thisComponentPlan,localStatus) |
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if (localStatus /= 0) then |
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status = -1 |
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return |
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endif |
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!! Unplan Gather Scatter plans |
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call unplan_gather_scatter(plan_atom_row) |
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call unplan_gather_scatter(plan_atom_row_3d) |
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call unplan_gather_scatter(plan_atom_row_Rotation) |
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call unplan_gather_scatter(plan_group_row) |
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call unplan_gather_scatter(plan_group_row_3d) |
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call unplan_gather_scatter(plan_atom_col) |
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call unplan_gather_scatter(plan_atom_col_3d) |
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call unplan_gather_scatter(plan_atom_col_Rotation) |
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call unplan_gather_scatter(plan_group_col) |
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call unplan_gather_scatter(plan_group_col_3d) |
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!! initialize gather and scatter plans used in this simulation |
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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) |
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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) |
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end subroutine replanSimParallel |
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!! Updates number of row and column components for long range forces. |
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subroutine updateGridComponents(thisComponentPlan, status) |
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type (mpiComponentPlan) :: thisComponentPlan !! mpiComponentPlan |
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!! Status return |
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!! - 0 Success |
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!! - -1 Failure |
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integer, intent(out) :: status |
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integer :: nAtomsLocal |
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integer :: nAtomsInRow = 0 |
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integer :: nAtomsInColumn = 0 |
| 291 |
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integer :: nGroupsLocal |
| 292 |
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integer :: nGroupsInRow = 0 |
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integer :: nGroupsInColumn = 0 |
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integer :: mpiErrors |
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status = 0 |
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if (.not. componentPlanSet) return |
| 298 |
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| 299 |
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if (thisComponentPlan%nAtomsLocal == 0) then |
| 300 |
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status = -1 |
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return |
| 302 |
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endif |
| 303 |
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if (thisComponentPlan%nGroupsLocal == 0) then |
| 304 |
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write(*,*) 'tcp%ngl = ', thisComponentPlan%nGroupsLocal |
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status = -1 |
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return |
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endif |
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nAtomsLocal = thisComponentPlan%nAtomsLocal |
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nGroupsLocal = thisComponentPlan%nGroupsLocal |
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| 312 |
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call mpi_allreduce(nAtomsLocal, nAtomsInRow, 1, mpi_integer, & |
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mpi_sum, thisComponentPlan%rowComm, mpiErrors) |
| 314 |
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if (mpiErrors /= 0) then |
| 315 |
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status = -1 |
| 316 |
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return |
| 317 |
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endif |
| 318 |
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| 319 |
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call mpi_allreduce(nAtomsLocal, nAtomsInColumn, 1, mpi_integer, & |
| 320 |
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mpi_sum, thisComponentPlan%columnComm, mpiErrors) |
| 321 |
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if (mpiErrors /= 0) then |
| 322 |
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status = -1 |
| 323 |
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return |
| 324 |
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endif |
| 325 |
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| 326 |
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call mpi_allreduce(nGroupsLocal, nGroupsInRow, 1, mpi_integer, & |
| 327 |
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mpi_sum, thisComponentPlan%rowComm, mpiErrors) |
| 328 |
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if (mpiErrors /= 0) then |
| 329 |
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status = -1 |
| 330 |
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return |
| 331 |
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endif |
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| 333 |
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call mpi_allreduce(nGroupsLocal, nGroupsInColumn, 1, mpi_integer, & |
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mpi_sum, thisComponentPlan%columnComm, mpiErrors) |
| 335 |
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if (mpiErrors /= 0) then |
| 336 |
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status = -1 |
| 337 |
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return |
| 338 |
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endif |
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thisComponentPlan%nAtomsInRow = nAtomsInRow |
| 341 |
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thisComponentPlan%nAtomsInColumn = nAtomsInColumn |
| 342 |
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thisComponentPlan%nGroupsInRow = nGroupsInRow |
| 343 |
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thisComponentPlan%nGroupsInColumn = nGroupsInColumn |
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end subroutine updateGridComponents |
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| 348 |
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!! Creates a square force decomposition of processors into row and column |
| 349 |
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!! communicators. |
| 350 |
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subroutine make_Force_Grid(thisComponentPlan,status) |
| 351 |
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type (mpiComponentPlan) :: thisComponentPlan |
| 352 |
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integer, intent(out) :: status !! status returns -1 if error |
| 353 |
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integer :: nColumnsMax !! Maximum number of columns |
| 354 |
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integer :: nWorldProcessors !! Total number of processors in World comm. |
| 355 |
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integer :: rowIndex !! Row for this processor. |
| 356 |
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integer :: columnIndex !! Column for this processor. |
| 357 |
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integer :: nRows !! Total number of rows. |
| 358 |
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|
integer :: nColumns !! Total number of columns. |
| 359 |
|
|
integer :: mpiErrors !! MPI errors. |
| 360 |
|
|
integer :: rowCommunicator !! MPI row communicator. |
| 361 |
|
|
integer :: columnCommunicator |
| 362 |
|
|
integer :: myWorldRank |
| 363 |
|
|
integer :: i |
| 364 |
|
|
|
| 365 |
|
|
|
| 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%nProcessors == 0 ) then |
| 372 |
|
|
call mpi_comm_size( MPI_COMM_WORLD, nWorldProcessors,mpiErrors) |
| 373 |
|
|
if ( mpiErrors /= 0 ) then |
| 374 |
|
|
status = -1 |
| 375 |
|
|
return |
| 376 |
|
|
endif |
| 377 |
|
|
call mpi_comm_rank( MPI_COMM_WORLD,myWorldRank,mpiErrors) |
| 378 |
|
|
if ( mpiErrors /= 0 ) then |
| 379 |
|
|
status = -1 |
| 380 |
|
|
return |
| 381 |
|
|
endif |
| 382 |
|
|
|
| 383 |
|
|
else |
| 384 |
|
|
nWorldProcessors = thisComponentPlan%nProcessors |
| 385 |
|
|
myWorldRank = thisComponentPlan%myNode |
| 386 |
|
|
endif |
| 387 |
|
|
|
| 388 |
|
|
nColumnsMax = nint(sqrt(real(nWorldProcessors,kind=dp))) |
| 389 |
|
|
|
| 390 |
|
|
do i = 1, nColumnsMax |
| 391 |
|
|
if (mod(nWorldProcessors,i) == 0) nColumns = i |
| 392 |
|
|
end do |
| 393 |
|
|
|
| 394 |
|
|
nRows = nWorldProcessors/nColumns |
| 395 |
|
|
|
| 396 |
|
|
rowIndex = myWorldRank/nColumns |
| 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 |
|
|
|
| 405 |
|
|
columnIndex = mod(myWorldRank,nColumns) |
| 406 |
|
|
call mpi_comm_split(mpi_comm_world,columnIndex,0,columnCommunicator,mpiErrors) |
| 407 |
|
|
if ( mpiErrors /= 0 ) then |
| 408 |
|
|
write(default_error,*) "MPI comm split faild at columnCommunicator" |
| 409 |
|
|
status = -1 |
| 410 |
|
|
return |
| 411 |
|
|
endif |
| 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%nRows = nRows |
| 419 |
|
|
thisComponentPlan%nColumns = nColumns |
| 420 |
|
|
|
| 421 |
|
|
end subroutine make_Force_Grid |
| 422 |
|
|
|
| 423 |
|
|
!! initalizes a gather scatter plan |
| 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) :: 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 |
| 431 |
|
|
|
| 432 |
|
|
integer :: arraySize !! size to allocate plan for |
| 433 |
|
|
integer, intent(out), optional :: status |
| 434 |
|
|
integer :: ierror |
| 435 |
|
|
integer :: i,junk |
| 436 |
|
|
|
| 437 |
|
|
if (present(status)) status = 0 |
| 438 |
|
|
|
| 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 |
| 443 |
|
|
!! f95 pointers.... |
| 444 |
|
|
this_plan%gsComponentPlan => thisComponentPlan |
| 445 |
|
|
|
| 446 |
|
|
! Set this plan size for displs array. |
| 447 |
|
|
this_plan%gsPlanSize = nDim * nObjects |
| 448 |
|
|
|
| 449 |
|
|
! Duplicate communicator for this plan |
| 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) |
| 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) |
| 462 |
|
|
|
| 463 |
|
|
if (mpi_err /= 0) then |
| 464 |
|
|
if (present(status)) status = -1 |
| 465 |
|
|
return |
| 466 |
|
|
end if |
| 467 |
|
|
|
| 468 |
|
|
!! counts and displacements arrays are indexed from 0 to be compatable |
| 469 |
|
|
!! with MPI arrays. |
| 470 |
|
|
allocate (this_plan%counts(0:this_plan%planNprocs-1),STAT=ierror) |
| 471 |
|
|
if (ierror /= 0) then |
| 472 |
|
|
if (present(status)) status = -1 |
| 473 |
|
|
return |
| 474 |
|
|
end if |
| 475 |
|
|
|
| 476 |
|
|
allocate (this_plan%displs(0:this_plan%planNprocs-1),STAT=ierror) |
| 477 |
|
|
if (ierror /= 0) then |
| 478 |
|
|
if (present(status)) status = -1 |
| 479 |
|
|
return |
| 480 |
|
|
end if |
| 481 |
|
|
|
| 482 |
|
|
!! gather all the local sizes into a size # processors array. |
| 483 |
|
|
call mpi_allgather(this_plan%gsPlanSize,1,mpi_integer,this_plan%counts, & |
| 484 |
|
|
1,mpi_integer,thisComm,mpi_err) |
| 485 |
|
|
|
| 486 |
|
|
if (mpi_err /= 0) then |
| 487 |
|
|
if (present(status)) status = -1 |
| 488 |
|
|
return |
| 489 |
|
|
end if |
| 490 |
|
|
|
| 491 |
|
|
!! figure out the total number of particles in this plan |
| 492 |
|
|
this_plan%globalPlanSize = sum(this_plan%counts) |
| 493 |
|
|
|
| 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 |
| 499 |
|
|
end subroutine plan_gather_scatter |
| 500 |
|
|
|
| 501 |
|
|
subroutine unplan_gather_scatter(this_plan) |
| 502 |
|
|
type (gs_plan), intent(inout) :: this_plan |
| 503 |
|
|
|
| 504 |
|
|
this_plan%gsComponentPlan => null() |
| 505 |
|
|
call mpi_comm_free(this_plan%myPlanComm,mpi_err) |
| 506 |
|
|
|
| 507 |
|
|
deallocate(this_plan%counts) |
| 508 |
|
|
deallocate(this_plan%displs) |
| 509 |
|
|
|
| 510 |
|
|
end subroutine unplan_gather_scatter |
| 511 |
|
|
|
| 512 |
|
|
subroutine gather_integer( sbuffer, rbuffer, this_plan, status) |
| 513 |
|
|
|
| 514 |
|
|
type (gs_plan), intent(inout) :: this_plan |
| 515 |
|
|
integer, dimension(:), intent(inout) :: sbuffer |
| 516 |
|
|
integer, dimension(:), intent(inout) :: rbuffer |
| 517 |
|
|
integer :: noffset |
| 518 |
|
|
integer, intent(out), optional :: status |
| 519 |
|
|
integer :: i |
| 520 |
|
|
|
| 521 |
|
|
if (present(status)) status = 0 |
| 522 |
|
|
noffset = this_plan%displs(this_plan%myPlanRank) |
| 523 |
|
|
|
| 524 |
|
|
! if (getmyNode() == 1) then |
| 525 |
|
|
! write(*,*) "Node 0 printing allgatherv vars" |
| 526 |
|
|
! write(*,*) "Noffset: ", noffset |
| 527 |
|
|
! write(*,*) "PlanSize: ", this_plan%gsPlanSize |
| 528 |
|
|
! write(*,*) "PlanComm: ", this_plan%myPlanComm |
| 529 |
|
|
! end if |
| 530 |
|
|
|
| 531 |
|
|
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_integer, & |
| 532 |
|
|
rbuffer,this_plan%counts,this_plan%displs,mpi_integer, & |
| 533 |
|
|
this_plan%myPlanComm, mpi_err) |
| 534 |
|
|
|
| 535 |
|
|
if (mpi_err /= 0) then |
| 536 |
|
|
if (present(status)) status = -1 |
| 537 |
|
|
endif |
| 538 |
|
|
|
| 539 |
|
|
end subroutine gather_integer |
| 540 |
|
|
|
| 541 |
|
|
subroutine gather_double( sbuffer, rbuffer, this_plan, status) |
| 542 |
|
|
|
| 543 |
|
|
type (gs_plan), intent(in) :: this_plan |
| 544 |
|
|
real( kind = DP ), dimension(:), intent(inout) :: sbuffer |
| 545 |
|
|
real( kind = DP ), dimension(:), intent(inout) :: rbuffer |
| 546 |
|
|
integer :: noffset |
| 547 |
|
|
integer, intent(out), optional :: status |
| 548 |
|
|
|
| 549 |
|
|
|
| 550 |
|
|
if (present(status)) status = 0 |
| 551 |
|
|
noffset = this_plan%displs(this_plan%myPlanRank) |
| 552 |
|
|
#ifdef PROFILE |
| 553 |
|
|
call cpu_time(commTimeInitial) |
| 554 |
|
|
#endif |
| 555 |
|
|
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_double_precision, & |
| 556 |
|
|
rbuffer,this_plan%counts,this_plan%displs,mpi_double_precision, & |
| 557 |
|
|
this_plan%myPlanComm, mpi_err) |
| 558 |
|
|
#ifdef PROFILE |
| 559 |
|
|
call cpu_time(commTimeFinal) |
| 560 |
|
|
commTime = commTime + commTimeFinal - commTimeInitial |
| 561 |
|
|
#endif |
| 562 |
|
|
|
| 563 |
|
|
if (mpi_err /= 0) then |
| 564 |
|
|
if (present(status)) status = -1 |
| 565 |
|
|
endif |
| 566 |
|
|
|
| 567 |
|
|
end subroutine gather_double |
| 568 |
|
|
|
| 569 |
|
|
subroutine gather_double_2d( sbuffer, rbuffer, this_plan, status) |
| 570 |
|
|
|
| 571 |
|
|
type (gs_plan), intent(in) :: this_plan |
| 572 |
|
|
real( kind = DP ), dimension(:,:), intent(inout) :: sbuffer |
| 573 |
|
|
real( kind = DP ), dimension(:,:), intent(inout) :: rbuffer |
| 574 |
|
|
integer :: noffset,i,ierror |
| 575 |
|
|
integer, intent(out), optional :: status |
| 576 |
|
|
|
| 577 |
|
|
external mpi_allgatherv |
| 578 |
|
|
|
| 579 |
|
|
if (present(status)) status = 0 |
| 580 |
|
|
|
| 581 |
|
|
! noffset = this_plan%displs(this_plan%me) |
| 582 |
|
|
#ifdef PROFILE |
| 583 |
|
|
call cpu_time(commTimeInitial) |
| 584 |
|
|
#endif |
| 585 |
|
|
|
| 586 |
|
|
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_double_precision, & |
| 587 |
|
|
rbuffer,this_plan%counts,this_plan%displs,mpi_double_precision, & |
| 588 |
|
|
this_plan%myPlanComm, mpi_err) |
| 589 |
|
|
|
| 590 |
|
|
#ifdef PROFILE |
| 591 |
|
|
call cpu_time(commTimeFinal) |
| 592 |
|
|
commTime = commTime + commTimeFinal - commTimeInitial |
| 593 |
|
|
#endif |
| 594 |
|
|
|
| 595 |
|
|
if (mpi_err /= 0) then |
| 596 |
|
|
if (present(status)) status = -1 |
| 597 |
|
|
endif |
| 598 |
|
|
|
| 599 |
|
|
end subroutine gather_double_2d |
| 600 |
|
|
|
| 601 |
|
|
subroutine scatter_double( sbuffer, rbuffer, this_plan, status) |
| 602 |
|
|
|
| 603 |
|
|
type (gs_plan), intent(in) :: this_plan |
| 604 |
|
|
real( kind = DP ), dimension(:), intent(inout) :: sbuffer |
| 605 |
|
|
real( kind = DP ), dimension(:), intent(inout) :: rbuffer |
| 606 |
|
|
integer, intent(out), optional :: status |
| 607 |
|
|
external mpi_reduce_scatter |
| 608 |
|
|
|
| 609 |
|
|
if (present(status)) status = 0 |
| 610 |
|
|
|
| 611 |
|
|
#ifdef PROFILE |
| 612 |
|
|
call cpu_time(commTimeInitial) |
| 613 |
|
|
#endif |
| 614 |
|
|
call mpi_reduce_scatter(sbuffer,rbuffer, this_plan%counts, & |
| 615 |
|
|
mpi_double_precision, MPI_SUM, this_plan%myPlanComm, mpi_err) |
| 616 |
|
|
#ifdef PROFILE |
| 617 |
|
|
call cpu_time(commTimeFinal) |
| 618 |
|
|
commTime = commTime + commTimeFinal - commTimeInitial |
| 619 |
|
|
#endif |
| 620 |
|
|
|
| 621 |
|
|
if (mpi_err /= 0) then |
| 622 |
|
|
if (present(status)) status = -1 |
| 623 |
|
|
endif |
| 624 |
|
|
|
| 625 |
|
|
end subroutine scatter_double |
| 626 |
|
|
|
| 627 |
|
|
subroutine scatter_double_2d( sbuffer, rbuffer, this_plan, status) |
| 628 |
|
|
|
| 629 |
|
|
type (gs_plan), intent(in) :: this_plan |
| 630 |
|
|
real( kind = DP ), dimension(:,:), intent(inout) :: sbuffer |
| 631 |
|
|
real( kind = DP ), dimension(:,:), intent(inout) :: rbuffer |
| 632 |
|
|
integer, intent(out), optional :: status |
| 633 |
|
|
external mpi_reduce_scatter |
| 634 |
|
|
|
| 635 |
|
|
if (present(status)) status = 0 |
| 636 |
|
|
#ifdef PROFILE |
| 637 |
|
|
call cpu_time(commTimeInitial) |
| 638 |
|
|
#endif |
| 639 |
|
|
|
| 640 |
|
|
call mpi_reduce_scatter(sbuffer,rbuffer, this_plan%counts, & |
| 641 |
|
|
mpi_double_precision, MPI_SUM, this_plan%myPlanComm, mpi_err) |
| 642 |
|
|
#ifdef PROFILE |
| 643 |
|
|
call cpu_time(commTimeFinal) |
| 644 |
|
|
commTime = commTime + commTimeFinal - commTimeInitial |
| 645 |
|
|
#endif |
| 646 |
|
|
|
| 647 |
|
|
if (mpi_err /= 0) then |
| 648 |
|
|
if (present(status)) status = -1 |
| 649 |
|
|
endif |
| 650 |
|
|
|
| 651 |
|
|
end subroutine scatter_double_2d |
| 652 |
|
|
|
| 653 |
|
|
subroutine setAtomTags(tags, status) |
| 654 |
|
|
integer, dimension(:) :: tags |
| 655 |
|
|
integer :: status |
| 656 |
|
|
|
| 657 |
|
|
integer :: alloc_stat |
| 658 |
|
|
|
| 659 |
|
|
integer :: nAtomsInCol |
| 660 |
|
|
integer :: nAtomsInRow |
| 661 |
|
|
|
| 662 |
|
|
status = 0 |
| 663 |
|
|
! allocate row arrays |
| 664 |
|
|
nAtomsInRow = getNatomsInRow(plan_atom_row) |
| 665 |
|
|
nAtomsInCol = getNatomsInCol(plan_atom_col) |
| 666 |
|
|
|
| 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(AtomLocalToGlobal) |
| 675 |
|
|
allocate(AtomLocalToGlobal(size(tags)),STAT=alloc_stat) |
| 676 |
|
|
if (alloc_stat /= 0 ) then |
| 677 |
|
|
status = -1 |
| 678 |
|
|
return |
| 679 |
|
|
endif |
| 680 |
|
|
|
| 681 |
|
|
endif |
| 682 |
|
|
|
| 683 |
|
|
AtomLocalToGlobal = tags |
| 684 |
|
|
|
| 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(AtomRowToGlobal) |
| 693 |
|
|
allocate(AtomRowToGlobal(nAtomsInRow),STAT=alloc_stat) |
| 694 |
|
|
if (alloc_stat /= 0 ) then |
| 695 |
|
|
status = -1 |
| 696 |
|
|
return |
| 697 |
|
|
endif |
| 698 |
|
|
|
| 699 |
|
|
endif |
| 700 |
|
|
! allocate column arrays |
| 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(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, AtomRowToGlobal, plan_atom_row) |
| 717 |
|
|
call gather(tags, AtomColToGlobal, plan_atom_col) |
| 718 |
|
|
|
| 719 |
|
|
end subroutine setAtomTags |
| 720 |
|
|
|
| 721 |
|
|
subroutine setGroupTags(tags, status) |
| 722 |
|
|
integer, dimension(:) :: tags |
| 723 |
|
|
integer :: status |
| 724 |
|
|
|
| 725 |
|
|
integer :: alloc_stat |
| 726 |
|
|
|
| 727 |
|
|
integer :: nGroupsInCol |
| 728 |
|
|
integer :: nGroupsInRow |
| 729 |
|
|
|
| 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 :: nInCol |
| 772 |
|
|
nInCol = thisplan%gsComponentPlan%nAtomsInColumn |
| 773 |
|
|
end function getNatomsInCol |
| 774 |
|
|
|
| 775 |
|
|
function getNatomsInRow(thisplan) result(nInRow) |
| 776 |
|
|
type (gs_plan), intent(in) :: thisplan |
| 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 |
| 796 |
|
|
isthisSimSet = .true. |
| 797 |
|
|
else |
| 798 |
|
|
isthisSimSet = .false. |
| 799 |
|
|
endif |
| 800 |
|
|
end function isMPISimSet |
| 801 |
|
|
|
| 802 |
|
|
subroutine printComponentPlan(this_plan,printNode) |
| 803 |
|
|
|
| 804 |
|
|
type (mpiComponentPlan), intent(in) :: this_plan |
| 805 |
|
|
integer, optional :: printNode |
| 806 |
|
|
logical :: print_me = .false. |
| 807 |
|
|
|
| 808 |
|
|
if (present(printNode)) then |
| 809 |
|
|
if (printNode == mpiSim%myNode) print_me = .true. |
| 810 |
|
|
else |
| 811 |
|
|
print_me = .true. |
| 812 |
|
|
endif |
| 813 |
|
|
|
| 814 |
|
|
if (print_me) then |
| 815 |
|
|
write(default_error,*) "SetupSimParallel: writing component plan" |
| 816 |
|
|
|
| 817 |
|
|
write(default_error,*) "nMolGlobal: ", mpiSim%nMolGlobal |
| 818 |
|
|
write(default_error,*) "nAtomsGlobal: ", mpiSim%nAtomsGlobal |
| 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,*) "nAtomsLocal: ", mpiSim%nAtomsLocal |
| 823 |
|
|
write(default_error,*) "myNode: ", mpiSim%myNode |
| 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,*) "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 |
| 834 |
|
|
end subroutine printComponentPlan |
| 835 |
|
|
|
| 836 |
|
|
function getMyNode() result(myNode) |
| 837 |
|
|
integer :: myNode |
| 838 |
|
|
myNode = mpiSim%myNode |
| 839 |
|
|
end function getMyNode |
| 840 |
|
|
|
| 841 |
|
|
#ifdef PROFILE |
| 842 |
|
|
subroutine printCommTime() |
| 843 |
|
|
write(*,*) "MPI communication time is: ", commTime |
| 844 |
|
|
end subroutine printCommTime |
| 845 |
|
|
|
| 846 |
|
|
function getCommTime() result(comm_time) |
| 847 |
|
|
real :: comm_time |
| 848 |
|
|
comm_time = commTime |
| 849 |
|
|
end function getCommTime |
| 850 |
|
|
|
| 851 |
|
|
#endif |
| 852 |
|
|
|
| 853 |
|
|
#endif // is_mpi |
| 854 |
|
|
end module mpiSimulation |
| 855 |
|
|
|
| 856 |
|
|
|
