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#ifdef IS_MPI |
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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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!! |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: mpiSimulation_module.F90,v 1.1.1.1 2003-03-21 17:42:12 mmeineke Exp $, $Date: 2003-03-21 17:42:12 $, $Name: not supported by cvs2svn $, $Revision: 1.1.1.1 $ |
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!! @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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module mpiSimulation |
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use definitions |
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use mpi |
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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 :: gather, scatter |
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public :: setupSimParallel |
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public :: replanSimParallel |
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public :: getNcol |
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public :: getNrow |
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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_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_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 :: ComponentPlanSet = .false. |
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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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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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#include "mpiComponentPlan.h" |
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!! Tags used during force loop for parallel simulation |
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integer, allocatable, dimension(:) :: tagLocal |
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integer, public, allocatable, dimension(:) :: tagRow |
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integer, public, allocatable, dimension(:) :: tagColumn |
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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 :: isSimSet = .false. |
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logical, save :: isSimSet = .false. |
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type (mpiComponentPlan) :: mpiSim |
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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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end type gs_plan |
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! plans for different decompositions |
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type (gs_plan), public :: plan_row |
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type (gs_plan), public :: plan_row3d |
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type (gs_plan), public :: plan_col |
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type (gs_plan), public :: plan_col3d |
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type(gs_plan), public :: plan_row_Rotation |
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type(gs_plan), public :: plan_col_Rotation |
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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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contains |
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!! Sets up mpiComponentPlan with structure passed from C++. |
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subroutine setupSimParallel(thisComponentPlan,ntags,tags,status) |
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subroutine setupSimParallel(thisComponentPlan,nAtomTags,atomTags,status) |
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! Passed Arguments |
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! integer, intent(inout) :: nDim !! Number of dimensions |
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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 |
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integer, intent(in) :: ntags |
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integer, intent(in) :: nAtomTags |
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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(ntags),intent(inout) :: tags |
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integer, dimension(nAtomTags),intent(inout) :: atomTags |
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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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mpiSim = thisComponentPlan |
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write(*,*) "Seting up simParallel" |
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call make_Force_Grid(mpiSim,localStatus) |
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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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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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endif |
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!! initialize gather and scatter plans used in this simulation |
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call plan_gather_scatter(1,mpiSim%myNlocal,& |
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mpiSim,mpiSim%rowComm,plan_row) |
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call plan_gather_scatter(nDim,mpiSim%myNlocal,& |
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mpiSim,mpiSim%rowComm,plan_row3d) |
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call plan_gather_scatter(9,mpiSim%myNlocal,& |
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mpiSim,mpiSim%rowComm,plan_row_Rotation) |
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call plan_gather_scatter(1,mpiSim%myNlocal,& |
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mpiSim,mpiSim%columnComm,plan_col) |
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call plan_gather_scatter(nDim,mpiSim%myNlocal,& |
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mpiSim,mpiSim%columnComm,plan_col3d) |
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call plan_gather_scatter(9,mpiSim%myNlocal,& |
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mpiSim,mpiSim%columnComm,plan_col_Rotation) |
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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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|
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! Initialize tags |
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call setTags(tags,localStatus) |
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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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!! Unplan Gather Scatter plans |
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call unplan_gather_scatter(plan_row) |
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call unplan_gather_scatter(plan_row3d) |
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call unplan_gather_scatter(plan_row_Rotation) |
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call unplan_gather_scatter(plan_col) |
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call unplan_gather_scatter(plan_col3d) |
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call unplan_gather_scatter(plan_col_Rotation) |
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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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!! initialize gather and scatter plans used in this simulation |
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call plan_gather_scatter(1,thisComponentPlan%myNlocal,& |
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thisComponentPlan,thisComponentPlan%rowComm,plan_row) |
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call plan_gather_scatter(nDim,thisComponentPlan%myNlocal,& |
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thisComponentPlan,thisComponentPlan%rowComm,plan_row3d) |
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call plan_gather_scatter(9,thisComponentPlan%myNlocal,& |
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thisComponentPlan,thisComponentPlan%rowComm,plan_row_Rotation) |
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call plan_gather_scatter(1,thisComponentPlan%myNlocal,& |
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thisComponentPlan,thisComponentPlan%columnComm,plan_col) |
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call plan_gather_scatter(nDim,thisComponentPlan%myNlocal,& |
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thisComponentPlan,thisComponentPlan%rowComm,plan_col3d) |
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call plan_gather_scatter(9,thisComponentPlan%myNlocal,& |
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thisComponentPlan,thisComponentPlan%rowComm,plan_col_Rotation) |
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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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> |
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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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> |
|
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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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!! - 0 Success |
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!! - -1 Failure |
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integer, intent(out) :: status |
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< |
integer :: nComponentsLocal |
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< |
integer :: nComponentsRow = 0 |
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< |
integer :: nComponentsColumn = 0 |
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> |
integer :: nAtomsLocal |
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> |
integer :: nAtomsInRow = 0 |
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> |
integer :: nAtomsInColumn = 0 |
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> |
integer :: nGroupsLocal |
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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 |
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< |
if (thisComponentPlan%myNlocal == 0 ) then |
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> |
if (thisComponentPlan%nAtomsLocal == 0) then |
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status = -1 |
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return |
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endif |
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if (thisComponentPlan%nGroupsLocal == 0) then |
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status = -1 |
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return |
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endif |
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< |
nComponentsLocal = thisComponentPlan%myNlocal |
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> |
nAtomsLocal = thisComponentPlan%nAtomsLocal |
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> |
nGroupsLocal = thisComponentPlan%nGroupsLocal |
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< |
call mpi_allreduce(nComponentsLocal,nComponentsRow,1,mpi_integer,& |
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mpi_sum,thisComponentPlan%rowComm,mpiErrors) |
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> |
call mpi_allreduce(nAtomsLocal, nAtomsInRow, 1, mpi_integer, & |
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> |
mpi_sum, thisComponentPlan%rowComm, mpiErrors) |
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if (mpiErrors /= 0) then |
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status = -1 |
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return |
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endif |
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< |
call mpi_allreduce(nComponentsLocal,nComponentsColumn,1,mpi_integer, & |
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< |
mpi_sum,thisComponentPlan%columnComm,mpiErrors) |
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> |
call mpi_allreduce(nAtomsLocal, nAtomsInColumn, 1, mpi_integer, & |
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> |
mpi_sum, thisComponentPlan%columnComm, mpiErrors) |
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if (mpiErrors /= 0) then |
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status = -1 |
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return |
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endif |
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+ |
|
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call mpi_allreduce(nGroupsLocal, nGroupsInRow, 1, mpi_integer, & |
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mpi_sum, thisComponentPlan%rowComm, mpiErrors) |
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+ |
if (mpiErrors /= 0) then |
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+ |
status = -1 |
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+ |
return |
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+ |
endif |
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< |
thisComponentPlan%nComponentsRow = nComponentsRow |
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< |
thisComponentPlan%nComponentsColumn = nComponentsColumn |
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> |
call mpi_allreduce(nGroupsLocal, nGroupsInColumn, 1, mpi_integer, & |
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> |
mpi_sum, thisComponentPlan%columnComm, mpiErrors) |
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> |
if (mpiErrors /= 0) then |
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> |
status = -1 |
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> |
return |
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> |
endif |
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+ |
thisComponentPlan%nAtomsInRow = nAtomsInRow |
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+ |
thisComponentPlan%nAtomsInColumn = nAtomsInColumn |
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+ |
thisComponentPlan%nGroupsInRow = nGroupsInRow |
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+ |
thisComponentPlan%nGroupsInColumn = nGroupsInColumn |
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end subroutine updateGridComponents |
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!! We make a dangerous assumption here that if numberProcessors is |
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!! zero, then we need to get the information from MPI. |
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< |
if (thisComponentPlan%numberProcessors == 0 ) then |
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> |
if (thisComponentPlan%nProcessors == 0 ) then |
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call mpi_comm_size( MPI_COMM_WORLD, nWorldProcessors,mpiErrors) |
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if ( mpiErrors /= 0 ) then |
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status = -1 |
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endif |
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else |
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< |
nWorldProcessors = thisComponentPlan%numberProcessors |
| 373 |
> |
nWorldProcessors = thisComponentPlan%nProcessors |
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myWorldRank = thisComponentPlan%myNode |
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endif |
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– |
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– |
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– |
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nColumnsMax = nint(sqrt(real(nWorldProcessors,kind=dp))) |
| 378 |
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| 379 |
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do i = 1, nColumnsMax |
| 384 |
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| 385 |
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rowIndex = myWorldRank/nColumns |
| 386 |
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|
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– |
|
| 332 |
– |
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| 387 |
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call mpi_comm_split(mpi_comm_world,rowIndex,0,rowCommunicator,mpiErrors) |
| 388 |
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if ( mpiErrors /= 0 ) then |
| 389 |
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write(default_error,*) "MPI comm split failed at row communicator" |
| 404 |
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thisComponentPlan%columnComm = columnCommunicator |
| 405 |
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thisComponentPlan%rowIndex = rowIndex |
| 406 |
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thisComponentPlan%columnIndex = columnIndex |
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< |
thisComponentPlan%numberRows = nRows |
| 408 |
< |
thisComponentPlan%numberColumns = nColumns |
| 407 |
> |
thisComponentPlan%nRows = nRows |
| 408 |
> |
thisComponentPlan%nColumns = nColumns |
| 409 |
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|
| 356 |
– |
|
| 410 |
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end subroutine make_Force_Grid |
| 411 |
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|
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– |
|
| 412 |
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!! initalizes a gather scatter plan |
| 413 |
< |
subroutine plan_gather_scatter( nDim,nComponents,thisComponentPlan, & |
| 414 |
< |
thisComm, this_plan,status) |
| 413 |
> |
subroutine plan_gather_scatter( nDim, nObjects, thisComponentPlan, & |
| 414 |
> |
thisComm, this_plan, status) |
| 415 |
|
integer, intent(in) :: nDim !! Number of dimensions for gather scatter plan |
| 416 |
< |
integer, intent(in) :: nComponents |
| 416 |
> |
integer, intent(in) :: nObjects |
| 417 |
|
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 |
| 424 |
|
integer :: i,junk |
| 425 |
|
|
| 426 |
|
if (present(status)) status = 0 |
| 375 |
– |
|
| 376 |
– |
|
| 427 |
|
|
| 428 |
< |
!! Set gsComponetPlan pointer |
| 428 |
> |
!! Set gsComponentPlan pointer |
| 429 |
|
!! 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 |
| 433 |
|
this_plan%gsComponentPlan => thisComponentPlan |
| 434 |
|
|
| 435 |
|
! Set this plan size for displs array. |
| 436 |
< |
this_plan%gsPlanSize = nDim * nComponents |
| 436 |
> |
this_plan%gsPlanSize = nDim * nObjects |
| 437 |
|
|
| 438 |
|
! Duplicate communicator for this plan |
| 439 |
< |
call mpi_comm_dup(thisComm,this_plan%myPlanComm,mpi_err) |
| 439 |
> |
call mpi_comm_dup(thisComm, this_plan%myPlanComm, mpi_err) |
| 440 |
|
if (mpi_err /= 0) then |
| 441 |
|
if (present(status)) status = -1 |
| 442 |
|
return |
| 443 |
|
end if |
| 444 |
< |
call mpi_comm_rank(this_plan%myPlanComm,this_plan%myPlanRank,mpi_err) |
| 444 |
> |
call mpi_comm_rank(this_plan%myPlanComm, this_plan%myPlanRank, mpi_err) |
| 445 |
|
if (mpi_err /= 0) then |
| 446 |
|
if (present(status)) status = -1 |
| 447 |
|
return |
| 448 |
|
end if |
| 449 |
|
|
| 450 |
< |
call mpi_comm_size(this_plan%myPlanComm,this_plan%planNprocs,mpi_err) |
| 450 |
> |
call mpi_comm_size(this_plan%myPlanComm, this_plan%planNprocs, mpi_err) |
| 451 |
|
|
| 452 |
|
if (mpi_err /= 0) then |
| 453 |
|
if (present(status)) status = -1 |
| 477 |
|
return |
| 478 |
|
end if |
| 479 |
|
|
| 430 |
– |
|
| 480 |
|
!! figure out the total number of particles in this plan |
| 481 |
|
this_plan%globalPlanSize = sum(this_plan%counts) |
| 482 |
|
|
| 434 |
– |
|
| 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 |
| 440 |
– |
|
| 441 |
– |
|
| 488 |
|
end subroutine plan_gather_scatter |
| 489 |
|
|
| 444 |
– |
|
| 490 |
|
subroutine unplan_gather_scatter(this_plan) |
| 491 |
|
type (gs_plan), intent(inout) :: this_plan |
| 492 |
|
|
| 448 |
– |
|
| 493 |
|
this_plan%gsComponentPlan => null() |
| 494 |
|
call mpi_comm_free(this_plan%myPlanComm,mpi_err) |
| 495 |
|
|
| 500 |
|
|
| 501 |
|
subroutine gather_integer( sbuffer, rbuffer, this_plan, status) |
| 502 |
|
|
| 503 |
< |
type (gs_plan), intent(in) :: this_plan |
| 504 |
< |
integer, dimension(:), intent(in) :: sbuffer |
| 505 |
< |
integer, dimension(:), intent(in) :: rbuffer |
| 503 |
> |
type (gs_plan), intent(inout) :: this_plan |
| 504 |
> |
integer, dimension(:), intent(inout) :: sbuffer |
| 505 |
> |
integer, dimension(:), intent(inout) :: rbuffer |
| 506 |
|
integer :: noffset |
| 507 |
|
integer, intent(out), optional :: status |
| 508 |
|
integer :: i |
| 509 |
|
|
| 466 |
– |
|
| 467 |
– |
|
| 510 |
|
if (present(status)) status = 0 |
| 511 |
|
noffset = this_plan%displs(this_plan%myPlanRank) |
| 512 |
|
|
| 530 |
|
subroutine gather_double( sbuffer, rbuffer, this_plan, status) |
| 531 |
|
|
| 532 |
|
type (gs_plan), intent(in) :: this_plan |
| 533 |
< |
real( kind = DP ), dimension(:), intent(in) :: sbuffer |
| 534 |
< |
real( kind = DP ), dimension(:), intent(in) :: rbuffer |
| 533 |
> |
real( kind = DP ), dimension(:), intent(inout) :: sbuffer |
| 534 |
> |
real( kind = DP ), dimension(:), intent(inout) :: rbuffer |
| 535 |
|
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 |
< |
|
| 541 |
> |
#ifdef PROFILE |
| 542 |
> |
call cpu_time(commTimeInitial) |
| 543 |
> |
#endif |
| 544 |
|
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 |
+ |
#ifdef PROFILE |
| 548 |
+ |
call cpu_time(commTimeFinal) |
| 549 |
+ |
commTime = commTime + commTimeFinal - commTimeInitial |
| 550 |
+ |
#endif |
| 551 |
|
|
| 552 |
|
if (mpi_err /= 0) then |
| 553 |
|
if (present(status)) status = -1 |
| 558 |
|
subroutine gather_double_2d( sbuffer, rbuffer, this_plan, status) |
| 559 |
|
|
| 560 |
|
type (gs_plan), intent(in) :: this_plan |
| 561 |
< |
real( kind = DP ), dimension(:,:), intent(in) :: sbuffer |
| 562 |
< |
real( kind = DP ), dimension(:,:), intent(in) :: rbuffer |
| 561 |
> |
real( kind = DP ), dimension(:,:), intent(inout) :: sbuffer |
| 562 |
> |
real( kind = DP ), dimension(:,:), intent(inout) :: rbuffer |
| 563 |
|
integer :: noffset,i,ierror |
| 564 |
|
integer, intent(out), optional :: status |
| 565 |
|
|
| 568 |
|
if (present(status)) status = 0 |
| 569 |
|
|
| 570 |
|
! noffset = this_plan%displs(this_plan%me) |
| 571 |
< |
|
| 571 |
> |
#ifdef PROFILE |
| 572 |
> |
call cpu_time(commTimeInitial) |
| 573 |
> |
#endif |
| 574 |
> |
|
| 575 |
|
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 |
+ |
#ifdef PROFILE |
| 580 |
+ |
call cpu_time(commTimeFinal) |
| 581 |
+ |
commTime = commTime + commTimeFinal - commTimeInitial |
| 582 |
+ |
#endif |
| 583 |
+ |
|
| 584 |
|
if (mpi_err /= 0) then |
| 585 |
|
if (present(status)) status = -1 |
| 586 |
|
endif |
| 590 |
|
subroutine scatter_double( sbuffer, rbuffer, this_plan, status) |
| 591 |
|
|
| 592 |
|
type (gs_plan), intent(in) :: this_plan |
| 593 |
< |
real( kind = DP ), dimension(:), intent(in) :: sbuffer |
| 594 |
< |
real( kind = DP ), dimension(:), intent(in) :: rbuffer |
| 593 |
> |
real( kind = DP ), dimension(:), intent(inout) :: sbuffer |
| 594 |
> |
real( kind = DP ), dimension(:), intent(inout) :: rbuffer |
| 595 |
|
integer, intent(out), optional :: status |
| 596 |
|
external mpi_reduce_scatter |
| 597 |
|
|
| 598 |
|
if (present(status)) status = 0 |
| 599 |
|
|
| 600 |
+ |
#ifdef PROFILE |
| 601 |
+ |
call cpu_time(commTimeInitial) |
| 602 |
+ |
#endif |
| 603 |
|
call mpi_reduce_scatter(sbuffer,rbuffer, this_plan%counts, & |
| 604 |
|
mpi_double_precision, MPI_SUM, this_plan%myPlanComm, mpi_err) |
| 605 |
+ |
#ifdef PROFILE |
| 606 |
+ |
call cpu_time(commTimeFinal) |
| 607 |
+ |
commTime = commTime + commTimeFinal - commTimeInitial |
| 608 |
+ |
#endif |
| 609 |
|
|
| 610 |
|
if (mpi_err /= 0) then |
| 611 |
|
if (present(status)) status = -1 |
| 616 |
|
subroutine scatter_double_2d( sbuffer, rbuffer, this_plan, status) |
| 617 |
|
|
| 618 |
|
type (gs_plan), intent(in) :: this_plan |
| 619 |
< |
real( kind = DP ), dimension(:,:), intent(in) :: sbuffer |
| 620 |
< |
real( kind = DP ), dimension(:,:), intent(in) :: rbuffer |
| 619 |
> |
real( kind = DP ), dimension(:,:), intent(inout) :: sbuffer |
| 620 |
> |
real( kind = DP ), dimension(:,:), intent(inout) :: rbuffer |
| 621 |
|
integer, intent(out), optional :: status |
| 622 |
|
external mpi_reduce_scatter |
| 623 |
|
|
| 624 |
|
if (present(status)) status = 0 |
| 625 |
+ |
#ifdef PROFILE |
| 626 |
+ |
call cpu_time(commTimeInitial) |
| 627 |
+ |
#endif |
| 628 |
+ |
|
| 629 |
|
call mpi_reduce_scatter(sbuffer,rbuffer, this_plan%counts, & |
| 630 |
|
mpi_double_precision, MPI_SUM, this_plan%myPlanComm, mpi_err) |
| 631 |
+ |
#ifdef PROFILE |
| 632 |
+ |
call cpu_time(commTimeFinal) |
| 633 |
+ |
commTime = commTime + commTimeFinal - commTimeInitial |
| 634 |
+ |
#endif |
| 635 |
|
|
| 636 |
|
if (mpi_err /= 0) then |
| 637 |
|
if (present(status)) status = -1 |
| 638 |
|
endif |
| 639 |
|
|
| 640 |
|
end subroutine scatter_double_2d |
| 641 |
< |
|
| 642 |
< |
|
| 572 |
< |
subroutine setTags(tags,status) |
| 641 |
> |
|
| 642 |
> |
subroutine setAtomTags(tags, status) |
| 643 |
|
integer, dimension(:) :: tags |
| 644 |
|
integer :: status |
| 645 |
|
|
| 646 |
|
integer :: alloc_stat |
| 647 |
|
|
| 648 |
< |
integer :: ncol |
| 649 |
< |
integer :: nrow |
| 648 |
> |
integer :: nAtomsInCol |
| 649 |
> |
integer :: nAtomsInRow |
| 650 |
|
|
| 651 |
|
status = 0 |
| 652 |
|
! allocate row arrays |
| 653 |
< |
nrow = getNrow(plan_row) |
| 654 |
< |
ncol = getNcol(plan_col) |
| 653 |
> |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
| 654 |
> |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
| 655 |
> |
|
| 656 |
> |
if(.not. allocated(AtomLocalToGlobal)) then |
| 657 |
> |
allocate(AtomLocalToGlobal(size(tags)),STAT=alloc_stat) |
| 658 |
> |
if (alloc_stat /= 0 ) then |
| 659 |
> |
status = -1 |
| 660 |
> |
return |
| 661 |
> |
endif |
| 662 |
> |
else |
| 663 |
> |
deallocate(AtomLocalToGlobal) |
| 664 |
> |
allocate(AtomLocalToGlobal(size(tags)),STAT=alloc_stat) |
| 665 |
> |
if (alloc_stat /= 0 ) then |
| 666 |
> |
status = -1 |
| 667 |
> |
return |
| 668 |
> |
endif |
| 669 |
|
|
| 670 |
< |
if (.not. allocated(tagRow)) then |
| 671 |
< |
allocate(tagRow(nrow),STAT=alloc_stat) |
| 670 |
> |
endif |
| 671 |
> |
|
| 672 |
> |
AtomLocalToGlobal = tags |
| 673 |
> |
|
| 674 |
> |
if (.not. allocated(AtomRowToGlobal)) then |
| 675 |
> |
allocate(AtomRowToGlobal(nAtomsInRow),STAT=alloc_stat) |
| 676 |
|
if (alloc_stat /= 0 ) then |
| 677 |
|
status = -1 |
| 678 |
|
return |
| 679 |
|
endif |
| 680 |
|
else |
| 681 |
< |
deallocate(tagRow) |
| 682 |
< |
allocate(tagRow(nrow),STAT=alloc_stat) |
| 681 |
> |
deallocate(AtomRowToGlobal) |
| 682 |
> |
allocate(AtomRowToGlobal(nAtomsInRow),STAT=alloc_stat) |
| 683 |
|
if (alloc_stat /= 0 ) then |
| 684 |
|
status = -1 |
| 685 |
|
return |
| 687 |
|
|
| 688 |
|
endif |
| 689 |
|
! allocate column arrays |
| 690 |
< |
if (.not. allocated(tagColumn)) then |
| 691 |
< |
allocate(tagColumn(ncol),STAT=alloc_stat) |
| 690 |
> |
if (.not. allocated(AtomColToGlobal)) then |
| 691 |
> |
allocate(AtomColToGlobal(nAtomsInCol),STAT=alloc_stat) |
| 692 |
|
if (alloc_stat /= 0 ) then |
| 693 |
|
status = -1 |
| 694 |
|
return |
| 695 |
|
endif |
| 696 |
|
else |
| 697 |
< |
deallocate(tagColumn) |
| 698 |
< |
allocate(tagColumn(ncol),STAT=alloc_stat) |
| 697 |
> |
deallocate(AtomColToGlobal) |
| 698 |
> |
allocate(AtomColToGlobal(nAtomsInCol),STAT=alloc_stat) |
| 699 |
|
if (alloc_stat /= 0 ) then |
| 700 |
|
status = -1 |
| 701 |
|
return |
| 702 |
|
endif |
| 703 |
|
endif |
| 704 |
|
|
| 705 |
< |
call gather(tags,tagRow,plan_row) |
| 706 |
< |
call gather(tags,tagColumn,plan_col) |
| 707 |
< |
|
| 708 |
< |
end subroutine setTags |
| 709 |
< |
|
| 710 |
< |
pure function getNcol(thisplan) result(ncol) |
| 705 |
> |
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 |
|
type (gs_plan), intent(in) :: thisplan |
| 712 |
< |
integer :: ncol |
| 713 |
< |
ncol = thisplan%gsComponentPlan%nComponentsColumn |
| 714 |
< |
end function getNcol |
| 712 |
> |
integer :: nInCol |
| 713 |
> |
nInCol = thisplan%gsComponentPlan%nAtomsInColumn |
| 714 |
> |
end function getNatomsInCol |
| 715 |
|
|
| 716 |
< |
pure function getNrow(thisplan) result(ncol) |
| 716 |
> |
function getNatomsInRow(thisplan) result(nInRow) |
| 717 |
|
type (gs_plan), intent(in) :: thisplan |
| 718 |
< |
integer :: ncol |
| 719 |
< |
ncol = thisplan%gsComponentPlan%nComponentsrow |
| 720 |
< |
end function getNrow |
| 718 |
> |
integer :: nInRow |
| 719 |
> |
nInRow = thisplan%gsComponentPlan%nAtomsInRow |
| 720 |
> |
end function getNatomsInRow |
| 721 |
> |
|
| 722 |
> |
function getNgroupsInCol(thisplan) result(nInCol) |
| 723 |
> |
type (gs_plan), intent(in) :: thisplan |
| 724 |
> |
integer :: nInCol |
| 725 |
> |
nInCol = thisplan%gsComponentPlan%nGroupsInColumn |
| 726 |
> |
end function getNgroupsInCol |
| 727 |
|
|
| 728 |
+ |
function getNgroupsInRow(thisplan) result(nInRow) |
| 729 |
+ |
type (gs_plan), intent(in) :: thisplan |
| 730 |
+ |
integer :: nInRow |
| 731 |
+ |
nInRow = thisplan%gsComponentPlan%nGroupsInRow |
| 732 |
+ |
end function getNgroupsInRow |
| 733 |
+ |
|
| 734 |
|
function isMPISimSet() result(isthisSimSet) |
| 735 |
|
logical :: isthisSimSet |
| 736 |
|
if (isSimSet) then |
| 740 |
|
endif |
| 741 |
|
end function isMPISimSet |
| 742 |
|
|
| 643 |
– |
|
| 644 |
– |
|
| 743 |
|
subroutine printComponentPlan(this_plan,printNode) |
| 744 |
|
|
| 745 |
|
type (mpiComponentPlan), intent(in) :: this_plan |
| 760 |
|
write(default_error,*) "nBondGlobal: ", mpiSim%nBondsGlobal |
| 761 |
|
write(default_error,*) "nTorsionsGlobal: ", mpiSim%nTorsionsGlobal |
| 762 |
|
write(default_error,*) "nSRIGlobal: ", mpiSim%nSRIGlobal |
| 763 |
< |
write(default_error,*) "myMolStart: ", mpiSim%myMolStart |
| 666 |
< |
write(default_error,*) "myMolEnd: ", mpiSim%myMolEnd |
| 667 |
< |
write(default_error,*) "myMol: ", mpiSim%myMol |
| 668 |
< |
write(default_error,*) "myNlocal: ", mpiSim%myNlocal |
| 763 |
> |
write(default_error,*) "nAtomsLocal: ", mpiSim%nAtomsLocal |
| 764 |
|
write(default_error,*) "myNode: ", mpiSim%myNode |
| 765 |
< |
write(default_error,*) "numberProcessors: ", mpiSim%numberProcessors |
| 765 |
> |
write(default_error,*) "nProcessors: ", mpiSim%nProcessors |
| 766 |
|
write(default_error,*) "rowComm: ", mpiSim%rowComm |
| 767 |
|
write(default_error,*) "columnComm: ", mpiSim%columnComm |
| 768 |
< |
write(default_error,*) "numberRows: ", mpiSim%numberRows |
| 769 |
< |
write(default_error,*) "numberColumns: ", mpiSim%numberColumns |
| 770 |
< |
write(default_error,*) "nComponentsRow: ", mpiSim%nComponentsRow |
| 771 |
< |
write(default_error,*) "nComponentsColumn: ", mpiSim%nComponentsColumn |
| 768 |
> |
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 |
|
write(default_error,*) "rowIndex: ", mpiSim%rowIndex |
| 773 |
|
write(default_error,*) "columnIndex: ", mpiSim%columnIndex |
| 774 |
|
endif |
| 779 |
|
myNode = mpiSim%myNode |
| 780 |
|
end function getMyNode |
| 781 |
|
|
| 782 |
+ |
#ifdef PROFILE |
| 783 |
+ |
subroutine printCommTime() |
| 784 |
+ |
write(*,*) "MPI communication time is: ", commTime |
| 785 |
+ |
end subroutine printCommTime |
| 786 |
|
|
| 787 |
< |
end module mpiSimulation |
| 787 |
> |
function getCommTime() result(comm_time) |
| 788 |
> |
real :: comm_time |
| 789 |
> |
comm_time = commTime |
| 790 |
> |
end function getCommTime |
| 791 |
|
|
| 792 |
+ |
#endif |
| 793 |
+ |
|
| 794 |
|
#endif // is_mpi |
| 795 |
+ |
end module mpiSimulation |
| 796 |
+ |
|
| 797 |
+ |
|
