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|
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!! |
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!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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!! |
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!! The University of Notre Dame grants you ("Licensee") a |
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!! non-exclusive, royalty free, license to use, modify and |
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!! redistribute this software in source and binary code form, provided |
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!! that the following conditions are met: |
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!! |
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!! 1. Acknowledgement of the program authors must be made in any |
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!! publication of scientific results based in part on use of the |
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!! program. An acceptable form of acknowledgement is citation of |
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!! the article in which the program was described (Matthew |
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!! A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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!! J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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!! Parallel Simulation Engine for Molecular Dynamics," |
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!! J. Comput. Chem. 26, pp. 252-271 (2005)) |
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!! |
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!! 2. Redistributions of source code must retain the above copyright |
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!! notice, this list of conditions and the following disclaimer. |
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!! |
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!! 3. Redistributions in binary form must reproduce the above copyright |
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!! notice, this list of conditions and the following disclaimer in the |
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!! documentation and/or other materials provided with the |
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!! distribution. |
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!! |
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!! This software is provided "AS IS," without a warranty of any |
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!! kind. All express or implied conditions, representations and |
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!! warranties, including any implied warranty of merchantability, |
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!! fitness for a particular purpose or non-infringement, are hereby |
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!! excluded. The University of Notre Dame and its licensors shall not |
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!! be liable for any damages suffered by licensee as a result of |
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!! using, modifying or distributing the software or its |
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!! derivatives. In no event will the University of Notre Dame or its |
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!! licensors be liable for any lost revenue, profit or data, or for |
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!! direct, indirect, special, consequential, incidental or punitive |
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!! damages, however caused and regardless of the theory of liability, |
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!! arising out of the use of or inability to use software, even if the |
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!! University of Notre Dame has been advised of the possibility of |
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!! such damages. |
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!! |
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|
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|
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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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!! @version $Id: simParallel.F90,v 1.2 2005-01-12 22:40:45 gezelter Exp $, $Date: 2005-01-12 22:40:45 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ |
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|
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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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|
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|
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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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|
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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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|
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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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|
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|
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|
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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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|
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|
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!! generic mpi error declaration. |
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integer, public :: mpi_err |
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|
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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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|
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!! Include mpiComponentPlan type. mpiComponentPlan is a |
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!! dual header file for both c and fortran. |
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#define __FORTRAN90 |
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#include "UseTheForce/mpiComponentPlan.h" |
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|
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|
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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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|
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!! Logical set true if mpiSimulation has been initialized |
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logical, save :: isSimSet = .false. |
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|
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|
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type (mpiComponentPlan), save :: mpiSim |
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|
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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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|
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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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|
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type (mpiComponentPlan), pointer :: simComponentPlan |
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|
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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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|
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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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|
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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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|
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|
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|
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contains |
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|
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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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|
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!write(*,*) 'mpiSim_mod thinks node', thisComponentPlan%myNode, & |
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! ' has atomTags(1) = ', atomTags(1) |
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|
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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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|
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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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|
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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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|
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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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|
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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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! Initialize tags |
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|
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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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|
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|
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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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|
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isSimSet = .true. |
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|
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! call printComponentPlan(mpiSim,0) |
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end subroutine setupSimParallel |
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|
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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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|
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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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|
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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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|
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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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|
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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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|
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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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|
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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 |
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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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|
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status = 0 |
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if (.not. componentPlanSet) return |
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|
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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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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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|
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nAtomsLocal = thisComponentPlan%nAtomsLocal |
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nGroupsLocal = thisComponentPlan%nGroupsLocal |
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|
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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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|
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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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|
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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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|
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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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|
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end subroutine updateGridComponents |
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|
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|
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!! Creates a square force decomposition of processors into row and column |
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!! communicators. |
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subroutine make_Force_Grid(thisComponentPlan,status) |
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type (mpiComponentPlan) :: thisComponentPlan |
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integer, intent(out) :: status !! status returns -1 if error |
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integer :: nColumnsMax !! Maximum number of columns |
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integer :: nWorldProcessors !! Total number of processors in World comm. |
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integer :: rowIndex !! Row for this processor. |
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integer :: columnIndex !! Column for this processor. |
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integer :: nRows !! Total number of rows. |
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integer :: nColumns !! Total number of columns. |
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integer :: mpiErrors !! MPI errors. |
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integer :: rowCommunicator !! MPI row communicator. |
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integer :: columnCommunicator |
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integer :: myWorldRank |
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integer :: i |
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|
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|
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if (.not. ComponentPlanSet) return |
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status = 0 |
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|
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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%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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return |
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endif |
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call mpi_comm_rank( MPI_COMM_WORLD,myWorldRank,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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else |
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nWorldProcessors = thisComponentPlan%nProcessors |
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myWorldRank = thisComponentPlan%myNode |
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endif |
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|
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nColumnsMax = nint(sqrt(real(nWorldProcessors,kind=dp))) |
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|
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do i = 1, nColumnsMax |
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if (mod(nWorldProcessors,i) == 0) nColumns = i |
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end do |
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|
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nRows = nWorldProcessors/nColumns |
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|
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rowIndex = myWorldRank/nColumns |
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|
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call mpi_comm_split(mpi_comm_world,rowIndex,0,rowCommunicator,mpiErrors) |
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if ( mpiErrors /= 0 ) then |
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write(default_error,*) "MPI comm split failed at row communicator" |
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status = -1 |
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return |
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endif |
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|
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columnIndex = mod(myWorldRank,nColumns) |
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call mpi_comm_split(mpi_comm_world,columnIndex,0,columnCommunicator,mpiErrors) |
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if ( mpiErrors /= 0 ) then |
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write(default_error,*) "MPI comm split faild at columnCommunicator" |
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status = -1 |
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return |
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endif |
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|
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! Set appropriate components of thisComponentPlan |
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thisComponentPlan%rowComm = rowCommunicator |
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thisComponentPlan%columnComm = columnCommunicator |
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thisComponentPlan%rowIndex = rowIndex |
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thisComponentPlan%columnIndex = columnIndex |
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thisComponentPlan%nRows = nRows |
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thisComponentPlan%nColumns = nColumns |
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|
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end subroutine make_Force_Grid |
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|
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!! initalizes a gather scatter plan |
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subroutine plan_gather_scatter( nDim, nObjects, thisComponentPlan, & |
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thisComm, this_plan, status) |
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integer, intent(in) :: nDim !! Number of dimensions for gather scatter plan |
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integer, intent(in) :: nObjects |
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type (mpiComponentPlan), intent(in), target :: thisComponentPlan |
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type (gs_plan), intent(out) :: this_plan !! MPI Component Plan |
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integer, intent(in) :: thisComm !! MPI communicator for this plan |
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|
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integer :: arraySize !! size to allocate plan for |
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integer, intent(out), optional :: status |
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integer :: ierror |
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integer :: i,junk |
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|
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if (present(status)) status = 0 |
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|
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!! Set gsComponentPlan pointer |
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!! to the componet plan we want to use for this gather scatter plan. |
| 482 |
!! WARNING this could be dangerous since thisComponentPlan was origionally |
| 483 |
!! allocated in C++ and there is a significant difference between c and |
| 484 |
!! f95 pointers.... |
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this_plan%gsComponentPlan => thisComponentPlan |
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|
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! Set this plan size for displs array. |
| 488 |
this_plan%gsPlanSize = nDim * nObjects |
| 489 |
|
| 490 |
! Duplicate communicator for this plan |
| 491 |
call mpi_comm_dup(thisComm, this_plan%myPlanComm, mpi_err) |
| 492 |
if (mpi_err /= 0) then |
| 493 |
if (present(status)) status = -1 |
| 494 |
return |
| 495 |
end if |
| 496 |
call mpi_comm_rank(this_plan%myPlanComm, this_plan%myPlanRank, mpi_err) |
| 497 |
if (mpi_err /= 0) then |
| 498 |
if (present(status)) status = -1 |
| 499 |
return |
| 500 |
end if |
| 501 |
|
| 502 |
call mpi_comm_size(this_plan%myPlanComm, this_plan%planNprocs, mpi_err) |
| 503 |
|
| 504 |
if (mpi_err /= 0) then |
| 505 |
if (present(status)) status = -1 |
| 506 |
return |
| 507 |
end if |
| 508 |
|
| 509 |
!! counts and displacements arrays are indexed from 0 to be compatable |
| 510 |
!! with MPI arrays. |
| 511 |
allocate (this_plan%counts(0:this_plan%planNprocs-1),STAT=ierror) |
| 512 |
if (ierror /= 0) then |
| 513 |
if (present(status)) status = -1 |
| 514 |
return |
| 515 |
end if |
| 516 |
|
| 517 |
allocate (this_plan%displs(0:this_plan%planNprocs-1),STAT=ierror) |
| 518 |
if (ierror /= 0) then |
| 519 |
if (present(status)) status = -1 |
| 520 |
return |
| 521 |
end if |
| 522 |
|
| 523 |
!! gather all the local sizes into a size # processors array. |
| 524 |
call mpi_allgather(this_plan%gsPlanSize,1,mpi_integer,this_plan%counts, & |
| 525 |
1,mpi_integer,thisComm,mpi_err) |
| 526 |
|
| 527 |
if (mpi_err /= 0) then |
| 528 |
if (present(status)) status = -1 |
| 529 |
return |
| 530 |
end if |
| 531 |
|
| 532 |
!! figure out the total number of particles in this plan |
| 533 |
this_plan%globalPlanSize = sum(this_plan%counts) |
| 534 |
|
| 535 |
!! initialize plan displacements. |
| 536 |
this_plan%displs(0) = 0 |
| 537 |
do i = 1, this_plan%planNprocs - 1,1 |
| 538 |
this_plan%displs(i) = this_plan%displs(i-1) + this_plan%counts(i-1) |
| 539 |
end do |
| 540 |
end subroutine plan_gather_scatter |
| 541 |
|
| 542 |
subroutine unplan_gather_scatter(this_plan) |
| 543 |
type (gs_plan), intent(inout) :: this_plan |
| 544 |
|
| 545 |
this_plan%gsComponentPlan => null() |
| 546 |
call mpi_comm_free(this_plan%myPlanComm,mpi_err) |
| 547 |
|
| 548 |
deallocate(this_plan%counts) |
| 549 |
deallocate(this_plan%displs) |
| 550 |
|
| 551 |
end subroutine unplan_gather_scatter |
| 552 |
|
| 553 |
subroutine gather_integer( sbuffer, rbuffer, this_plan, status) |
| 554 |
|
| 555 |
type (gs_plan), intent(inout) :: this_plan |
| 556 |
integer, dimension(:), intent(inout) :: sbuffer |
| 557 |
integer, dimension(:), intent(inout) :: rbuffer |
| 558 |
integer :: noffset |
| 559 |
integer, intent(out), optional :: status |
| 560 |
integer :: i |
| 561 |
|
| 562 |
if (present(status)) status = 0 |
| 563 |
noffset = this_plan%displs(this_plan%myPlanRank) |
| 564 |
|
| 565 |
! if (getmyNode() == 1) then |
| 566 |
! write(*,*) "Node 0 printing allgatherv vars" |
| 567 |
! write(*,*) "Noffset: ", noffset |
| 568 |
! write(*,*) "PlanSize: ", this_plan%gsPlanSize |
| 569 |
! write(*,*) "PlanComm: ", this_plan%myPlanComm |
| 570 |
! end if |
| 571 |
|
| 572 |
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_integer, & |
| 573 |
rbuffer,this_plan%counts,this_plan%displs,mpi_integer, & |
| 574 |
this_plan%myPlanComm, mpi_err) |
| 575 |
|
| 576 |
if (mpi_err /= 0) then |
| 577 |
if (present(status)) status = -1 |
| 578 |
endif |
| 579 |
|
| 580 |
end subroutine gather_integer |
| 581 |
|
| 582 |
subroutine gather_double( sbuffer, rbuffer, this_plan, status) |
| 583 |
|
| 584 |
type (gs_plan), intent(in) :: this_plan |
| 585 |
real( kind = DP ), dimension(:), intent(inout) :: sbuffer |
| 586 |
real( kind = DP ), dimension(:), intent(inout) :: rbuffer |
| 587 |
integer :: noffset |
| 588 |
integer, intent(out), optional :: status |
| 589 |
|
| 590 |
|
| 591 |
if (present(status)) status = 0 |
| 592 |
noffset = this_plan%displs(this_plan%myPlanRank) |
| 593 |
#ifdef PROFILE |
| 594 |
call cpu_time(commTimeInitial) |
| 595 |
#endif |
| 596 |
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_double_precision, & |
| 597 |
rbuffer,this_plan%counts,this_plan%displs,mpi_double_precision, & |
| 598 |
this_plan%myPlanComm, mpi_err) |
| 599 |
#ifdef PROFILE |
| 600 |
call cpu_time(commTimeFinal) |
| 601 |
commTime = commTime + commTimeFinal - commTimeInitial |
| 602 |
#endif |
| 603 |
|
| 604 |
if (mpi_err /= 0) then |
| 605 |
if (present(status)) status = -1 |
| 606 |
endif |
| 607 |
|
| 608 |
end subroutine gather_double |
| 609 |
|
| 610 |
subroutine gather_double_2d( sbuffer, rbuffer, this_plan, status) |
| 611 |
|
| 612 |
type (gs_plan), intent(in) :: this_plan |
| 613 |
real( kind = DP ), dimension(:,:), intent(inout) :: sbuffer |
| 614 |
real( kind = DP ), dimension(:,:), intent(inout) :: rbuffer |
| 615 |
integer :: noffset,i,ierror |
| 616 |
integer, intent(out), optional :: status |
| 617 |
|
| 618 |
external mpi_allgatherv |
| 619 |
|
| 620 |
if (present(status)) status = 0 |
| 621 |
|
| 622 |
! noffset = this_plan%displs(this_plan%me) |
| 623 |
#ifdef PROFILE |
| 624 |
call cpu_time(commTimeInitial) |
| 625 |
#endif |
| 626 |
|
| 627 |
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_double_precision, & |
| 628 |
rbuffer,this_plan%counts,this_plan%displs,mpi_double_precision, & |
| 629 |
this_plan%myPlanComm, mpi_err) |
| 630 |
|
| 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 gather_double_2d |
| 641 |
|
| 642 |
subroutine scatter_double( sbuffer, rbuffer, this_plan, status) |
| 643 |
|
| 644 |
type (gs_plan), intent(in) :: this_plan |
| 645 |
real( kind = DP ), dimension(:), intent(inout) :: sbuffer |
| 646 |
real( kind = DP ), dimension(:), intent(inout) :: rbuffer |
| 647 |
integer, intent(out), optional :: status |
| 648 |
external mpi_reduce_scatter |
| 649 |
|
| 650 |
if (present(status)) status = 0 |
| 651 |
|
| 652 |
#ifdef PROFILE |
| 653 |
call cpu_time(commTimeInitial) |
| 654 |
#endif |
| 655 |
call mpi_reduce_scatter(sbuffer,rbuffer, this_plan%counts, & |
| 656 |
mpi_double_precision, MPI_SUM, this_plan%myPlanComm, mpi_err) |
| 657 |
#ifdef PROFILE |
| 658 |
call cpu_time(commTimeFinal) |
| 659 |
commTime = commTime + commTimeFinal - commTimeInitial |
| 660 |
#endif |
| 661 |
|
| 662 |
if (mpi_err /= 0) then |
| 663 |
if (present(status)) status = -1 |
| 664 |
endif |
| 665 |
|
| 666 |
end subroutine scatter_double |
| 667 |
|
| 668 |
subroutine scatter_double_2d( sbuffer, rbuffer, this_plan, status) |
| 669 |
|
| 670 |
type (gs_plan), intent(in) :: this_plan |
| 671 |
real( kind = DP ), dimension(:,:), intent(inout) :: sbuffer |
| 672 |
real( kind = DP ), dimension(:,:), intent(inout) :: rbuffer |
| 673 |
integer, intent(out), optional :: status |
| 674 |
external mpi_reduce_scatter |
| 675 |
|
| 676 |
if (present(status)) status = 0 |
| 677 |
#ifdef PROFILE |
| 678 |
call cpu_time(commTimeInitial) |
| 679 |
#endif |
| 680 |
|
| 681 |
call mpi_reduce_scatter(sbuffer,rbuffer, this_plan%counts, & |
| 682 |
mpi_double_precision, MPI_SUM, this_plan%myPlanComm, mpi_err) |
| 683 |
#ifdef PROFILE |
| 684 |
call cpu_time(commTimeFinal) |
| 685 |
commTime = commTime + commTimeFinal - commTimeInitial |
| 686 |
#endif |
| 687 |
|
| 688 |
if (mpi_err /= 0) then |
| 689 |
if (present(status)) status = -1 |
| 690 |
endif |
| 691 |
|
| 692 |
end subroutine scatter_double_2d |
| 693 |
|
| 694 |
subroutine setAtomTags(tags, status) |
| 695 |
integer, dimension(:) :: tags |
| 696 |
integer :: status |
| 697 |
|
| 698 |
integer :: alloc_stat |
| 699 |
|
| 700 |
integer :: nAtomsInCol |
| 701 |
integer :: nAtomsInRow |
| 702 |
|
| 703 |
status = 0 |
| 704 |
! allocate row arrays |
| 705 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
| 706 |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
| 707 |
|
| 708 |
if(.not. allocated(AtomLocalToGlobal)) then |
| 709 |
allocate(AtomLocalToGlobal(size(tags)),STAT=alloc_stat) |
| 710 |
if (alloc_stat /= 0 ) then |
| 711 |
status = -1 |
| 712 |
return |
| 713 |
endif |
| 714 |
else |
| 715 |
deallocate(AtomLocalToGlobal) |
| 716 |
allocate(AtomLocalToGlobal(size(tags)),STAT=alloc_stat) |
| 717 |
if (alloc_stat /= 0 ) then |
| 718 |
status = -1 |
| 719 |
return |
| 720 |
endif |
| 721 |
|
| 722 |
endif |
| 723 |
|
| 724 |
AtomLocalToGlobal = tags |
| 725 |
|
| 726 |
if (.not. allocated(AtomRowToGlobal)) then |
| 727 |
allocate(AtomRowToGlobal(nAtomsInRow),STAT=alloc_stat) |
| 728 |
if (alloc_stat /= 0 ) then |
| 729 |
status = -1 |
| 730 |
return |
| 731 |
endif |
| 732 |
else |
| 733 |
deallocate(AtomRowToGlobal) |
| 734 |
allocate(AtomRowToGlobal(nAtomsInRow),STAT=alloc_stat) |
| 735 |
if (alloc_stat /= 0 ) then |
| 736 |
status = -1 |
| 737 |
return |
| 738 |
endif |
| 739 |
|
| 740 |
endif |
| 741 |
! allocate column arrays |
| 742 |
if (.not. allocated(AtomColToGlobal)) then |
| 743 |
allocate(AtomColToGlobal(nAtomsInCol),STAT=alloc_stat) |
| 744 |
if (alloc_stat /= 0 ) then |
| 745 |
status = -1 |
| 746 |
return |
| 747 |
endif |
| 748 |
else |
| 749 |
deallocate(AtomColToGlobal) |
| 750 |
allocate(AtomColToGlobal(nAtomsInCol),STAT=alloc_stat) |
| 751 |
if (alloc_stat /= 0 ) then |
| 752 |
status = -1 |
| 753 |
return |
| 754 |
endif |
| 755 |
endif |
| 756 |
|
| 757 |
call gather(tags, AtomRowToGlobal, plan_atom_row) |
| 758 |
call gather(tags, AtomColToGlobal, plan_atom_col) |
| 759 |
|
| 760 |
end subroutine setAtomTags |
| 761 |
|
| 762 |
subroutine setGroupTags(tags, status) |
| 763 |
integer, dimension(:) :: tags |
| 764 |
integer :: status |
| 765 |
|
| 766 |
integer :: alloc_stat |
| 767 |
|
| 768 |
integer :: nGroupsInCol |
| 769 |
integer :: nGroupsInRow |
| 770 |
|
| 771 |
status = 0 |
| 772 |
|
| 773 |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
| 774 |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
| 775 |
|
| 776 |
if(allocated(GroupLocalToGlobal)) then |
| 777 |
deallocate(GroupLocalToGlobal) |
| 778 |
endif |
| 779 |
allocate(GroupLocalToGlobal(size(tags)),STAT=alloc_stat) |
| 780 |
if (alloc_stat /= 0 ) then |
| 781 |
status = -1 |
| 782 |
return |
| 783 |
endif |
| 784 |
|
| 785 |
GroupLocalToGlobal = tags |
| 786 |
|
| 787 |
if(allocated(GroupRowToGlobal)) then |
| 788 |
deallocate(GroupRowToGlobal) |
| 789 |
endif |
| 790 |
allocate(GroupRowToGlobal(nGroupsInRow),STAT=alloc_stat) |
| 791 |
if (alloc_stat /= 0 ) then |
| 792 |
status = -1 |
| 793 |
return |
| 794 |
endif |
| 795 |
|
| 796 |
if(allocated(GroupColToGlobal)) then |
| 797 |
deallocate(GroupColToGlobal) |
| 798 |
endif |
| 799 |
allocate(GroupColToGlobal(nGroupsInCol),STAT=alloc_stat) |
| 800 |
if (alloc_stat /= 0 ) then |
| 801 |
status = -1 |
| 802 |
return |
| 803 |
endif |
| 804 |
|
| 805 |
call gather(tags, GroupRowToGlobal, plan_group_row) |
| 806 |
call gather(tags, GroupColToGlobal, plan_group_col) |
| 807 |
|
| 808 |
end subroutine setGroupTags |
| 809 |
|
| 810 |
function getNatomsInCol(thisplan) result(nInCol) |
| 811 |
type (gs_plan), intent(in) :: thisplan |
| 812 |
integer :: nInCol |
| 813 |
nInCol = thisplan%gsComponentPlan%nAtomsInColumn |
| 814 |
end function getNatomsInCol |
| 815 |
|
| 816 |
function getNatomsInRow(thisplan) result(nInRow) |
| 817 |
type (gs_plan), intent(in) :: thisplan |
| 818 |
integer :: nInRow |
| 819 |
nInRow = thisplan%gsComponentPlan%nAtomsInRow |
| 820 |
end function getNatomsInRow |
| 821 |
|
| 822 |
function getNgroupsInCol(thisplan) result(nInCol) |
| 823 |
type (gs_plan), intent(in) :: thisplan |
| 824 |
integer :: nInCol |
| 825 |
nInCol = thisplan%gsComponentPlan%nGroupsInColumn |
| 826 |
end function getNgroupsInCol |
| 827 |
|
| 828 |
function getNgroupsInRow(thisplan) result(nInRow) |
| 829 |
type (gs_plan), intent(in) :: thisplan |
| 830 |
integer :: nInRow |
| 831 |
nInRow = thisplan%gsComponentPlan%nGroupsInRow |
| 832 |
end function getNgroupsInRow |
| 833 |
|
| 834 |
function isMPISimSet() result(isthisSimSet) |
| 835 |
logical :: isthisSimSet |
| 836 |
if (isSimSet) then |
| 837 |
isthisSimSet = .true. |
| 838 |
else |
| 839 |
isthisSimSet = .false. |
| 840 |
endif |
| 841 |
end function isMPISimSet |
| 842 |
|
| 843 |
subroutine printComponentPlan(this_plan,printNode) |
| 844 |
|
| 845 |
type (mpiComponentPlan), intent(in) :: this_plan |
| 846 |
integer, optional :: printNode |
| 847 |
logical :: print_me = .false. |
| 848 |
|
| 849 |
if (present(printNode)) then |
| 850 |
if (printNode == mpiSim%myNode) print_me = .true. |
| 851 |
else |
| 852 |
print_me = .true. |
| 853 |
endif |
| 854 |
|
| 855 |
if (print_me) then |
| 856 |
write(default_error,*) "SetupSimParallel: writing component plan" |
| 857 |
|
| 858 |
write(default_error,*) "nMolGlobal: ", mpiSim%nMolGlobal |
| 859 |
write(default_error,*) "nAtomsGlobal: ", mpiSim%nAtomsGlobal |
| 860 |
write(default_error,*) "nAtomsLocal: ", mpiSim%nAtomsLocal |
| 861 |
write(default_error,*) "myNode: ", mpiSim%myNode |
| 862 |
write(default_error,*) "nProcessors: ", mpiSim%nProcessors |
| 863 |
write(default_error,*) "rowComm: ", mpiSim%rowComm |
| 864 |
write(default_error,*) "columnComm: ", mpiSim%columnComm |
| 865 |
write(default_error,*) "nRows: ", mpiSim%nRows |
| 866 |
write(default_error,*) "nColumns: ", mpiSim%nColumns |
| 867 |
write(default_error,*) "nAtomsInRow: ", mpiSim%nAtomsInRow |
| 868 |
write(default_error,*) "nAtomsInColumn: ", mpiSim%nAtomsInColumn |
| 869 |
write(default_error,*) "rowIndex: ", mpiSim%rowIndex |
| 870 |
write(default_error,*) "columnIndex: ", mpiSim%columnIndex |
| 871 |
endif |
| 872 |
end subroutine printComponentPlan |
| 873 |
|
| 874 |
function getMyNode() result(myNode) |
| 875 |
integer :: myNode |
| 876 |
myNode = mpiSim%myNode |
| 877 |
end function getMyNode |
| 878 |
|
| 879 |
#ifdef PROFILE |
| 880 |
subroutine printCommTime() |
| 881 |
write(*,*) "MPI communication time is: ", commTime |
| 882 |
end subroutine printCommTime |
| 883 |
|
| 884 |
function getCommTime() result(comm_time) |
| 885 |
real :: comm_time |
| 886 |
comm_time = commTime |
| 887 |
end function getCommTime |
| 888 |
|
| 889 |
#endif |
| 890 |
|
| 891 |
#endif // is_mpi |
| 892 |
end module mpiSimulation |
| 893 |
|
| 894 |
#ifdef IS_MPI |
| 895 |
subroutine setFsimParallel(thisComponentPlan, nAtomTags, atomTags, & |
| 896 |
nGroupTags, groupTags, status) |
| 897 |
use mpiSimulation |
| 898 |
|
| 899 |
!! Passed Arguments |
| 900 |
!! mpiComponentPlan struct from C |
| 901 |
type (mpiComponentPlan), intent(inout) :: thisComponentPlan |
| 902 |
!! Number of tags passed |
| 903 |
integer, intent(in) :: nAtomTags, nGroupTags |
| 904 |
!! Result status, 0 = normal, -1 = error |
| 905 |
integer, intent(out) :: status |
| 906 |
integer :: localStatus |
| 907 |
!! Global reference tag for local particles |
| 908 |
integer, dimension(nAtomTags), intent(inout) :: atomTags |
| 909 |
integer, dimension(nGroupTags), intent(inout) :: groupTags |
| 910 |
|
| 911 |
call setupSimParallel(thisComponentPlan, nAtomTags, atomTags, & |
| 912 |
nGroupTags, groupTags, status) |
| 913 |
|
| 914 |
|
| 915 |
end subroutine |
| 916 |
|
| 917 |
#endif |
| 918 |
|
| 919 |
|
