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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 1.6 2006-04-03 15:37:43 chuckv Exp $, $Date: 2006-04-03 15:37:43 $, $Name: not supported by cvs2svn $, $Revision: 1.6 $ |
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|
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module mpiSimulation |
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use definitions |
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use status |
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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_lor |
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public :: mpi_logical |
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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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character(len = statusMsgSize) :: errMsg |
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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(errMsg, *) 'An error in making the force grid has occurred' |
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call handleError("setupSimParallel", errMsg) |
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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(errMsg,*) "Error updating grid components" |
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call handleError("setupSimParallel", errMsg) |
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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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write(errMsg, *) 'An error in setting Atom Tags has occured' |
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call handleError("setupSimParallel", errMsg) |
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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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write(errMsg, *) 'An error in setting Group Tags has occured' |
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call handleError("setupSimParallel", errMsg) |
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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. |
400 |
subroutine make_Force_Grid(thisComponentPlan,status) |
401 |
type (mpiComponentPlan) :: thisComponentPlan |
402 |
integer, intent(out) :: status !! status returns -1 if error |
403 |
integer :: nColumnsMax !! Maximum number of columns |
404 |
integer :: nWorldProcessors !! Total number of processors in World comm. |
405 |
integer :: rowIndex !! Row for this processor. |
406 |
integer :: columnIndex !! Column for this processor. |
407 |
integer :: nRows !! Total number of rows. |
408 |
integer :: nColumns !! Total number of columns. |
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integer :: mpiErrors !! MPI errors. |
410 |
integer :: rowCommunicator !! MPI row communicator. |
411 |
integer :: columnCommunicator |
412 |
integer :: myWorldRank |
413 |
integer :: i |
414 |
|
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|
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if (.not. ComponentPlanSet) return |
417 |
status = 0 |
418 |
|
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!! We make a dangerous assumption here that if numberProcessors is |
420 |
!! zero, then we need to get the information from MPI. |
421 |
if (thisComponentPlan%nProcessors == 0 ) then |
422 |
call mpi_comm_size( MPI_COMM_WORLD, nWorldProcessors,mpiErrors) |
423 |
if ( mpiErrors /= 0 ) then |
424 |
status = -1 |
425 |
return |
426 |
endif |
427 |
call mpi_comm_rank( MPI_COMM_WORLD,myWorldRank,mpiErrors) |
428 |
if ( mpiErrors /= 0 ) then |
429 |
status = -1 |
430 |
return |
431 |
endif |
432 |
|
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else |
434 |
nWorldProcessors = thisComponentPlan%nProcessors |
435 |
myWorldRank = thisComponentPlan%myNode |
436 |
endif |
437 |
|
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nColumnsMax = nint(sqrt(real(nWorldProcessors,kind=dp))) |
439 |
|
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do i = 1, nColumnsMax |
441 |
if (mod(nWorldProcessors,i) == 0) nColumns = i |
442 |
end do |
443 |
|
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nRows = nWorldProcessors/nColumns |
445 |
|
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rowIndex = myWorldRank/nColumns |
447 |
|
448 |
call mpi_comm_split(mpi_comm_world,rowIndex,0,rowCommunicator,mpiErrors) |
449 |
if ( mpiErrors /= 0 ) then |
450 |
write(default_error,*) "MPI comm split failed at row communicator" |
451 |
status = -1 |
452 |
return |
453 |
endif |
454 |
|
455 |
columnIndex = mod(myWorldRank,nColumns) |
456 |
call mpi_comm_split(mpi_comm_world,columnIndex,0,columnCommunicator,mpiErrors) |
457 |
if ( mpiErrors /= 0 ) then |
458 |
write(default_error,*) "MPI comm split faild at columnCommunicator" |
459 |
status = -1 |
460 |
return |
461 |
endif |
462 |
|
463 |
! Set appropriate components of thisComponentPlan |
464 |
thisComponentPlan%rowComm = rowCommunicator |
465 |
thisComponentPlan%columnComm = columnCommunicator |
466 |
thisComponentPlan%rowIndex = rowIndex |
467 |
thisComponentPlan%columnIndex = columnIndex |
468 |
thisComponentPlan%nRows = nRows |
469 |
thisComponentPlan%nColumns = nColumns |
470 |
|
471 |
end subroutine make_Force_Grid |
472 |
|
473 |
!! initalizes a gather scatter plan |
474 |
subroutine plan_gather_scatter( nDim, nObjects, thisComponentPlan, & |
475 |
thisComm, this_plan, status) |
476 |
integer, intent(in) :: nDim !! Number of dimensions for gather scatter plan |
477 |
integer, intent(in) :: nObjects |
478 |
type (mpiComponentPlan), intent(in), target :: thisComponentPlan |
479 |
type (gs_plan), intent(out) :: this_plan !! MPI Component Plan |
480 |
integer, intent(in) :: thisComm !! MPI communicator for this plan |
481 |
|
482 |
integer :: arraySize !! size to allocate plan for |
483 |
integer, intent(out), optional :: status |
484 |
integer :: ierror |
485 |
integer :: i,junk |
486 |
|
487 |
if (present(status)) status = 0 |
488 |
|
489 |
!! Set gsComponentPlan pointer |
490 |
!! to the componet plan we want to use for this gather scatter plan. |
491 |
!! WARNING this could be dangerous since thisComponentPlan was origionally |
492 |
!! allocated in C++ and there is a significant difference between c and |
493 |
!! f95 pointers.... |
494 |
this_plan%gsComponentPlan => thisComponentPlan |
495 |
|
496 |
! Set this plan size for displs array. |
497 |
this_plan%gsPlanSize = nDim * nObjects |
498 |
|
499 |
! Duplicate communicator for this plan |
500 |
call mpi_comm_dup(thisComm, this_plan%myPlanComm, mpi_err) |
501 |
if (mpi_err /= 0) then |
502 |
if (present(status)) status = -1 |
503 |
return |
504 |
end if |
505 |
call mpi_comm_rank(this_plan%myPlanComm, this_plan%myPlanRank, mpi_err) |
506 |
if (mpi_err /= 0) then |
507 |
if (present(status)) status = -1 |
508 |
return |
509 |
end if |
510 |
|
511 |
call mpi_comm_size(this_plan%myPlanComm, this_plan%planNprocs, mpi_err) |
512 |
|
513 |
if (mpi_err /= 0) then |
514 |
if (present(status)) status = -1 |
515 |
return |
516 |
end if |
517 |
|
518 |
!! counts and displacements arrays are indexed from 0 to be compatable |
519 |
!! with MPI arrays. |
520 |
allocate (this_plan%counts(0:this_plan%planNprocs-1),STAT=ierror) |
521 |
if (ierror /= 0) then |
522 |
if (present(status)) status = -1 |
523 |
return |
524 |
end if |
525 |
|
526 |
allocate (this_plan%displs(0:this_plan%planNprocs-1),STAT=ierror) |
527 |
if (ierror /= 0) then |
528 |
if (present(status)) status = -1 |
529 |
return |
530 |
end if |
531 |
|
532 |
!! gather all the local sizes into a size # processors array. |
533 |
call mpi_allgather(this_plan%gsPlanSize,1,mpi_integer,this_plan%counts, & |
534 |
1,mpi_integer,thisComm,mpi_err) |
535 |
|
536 |
if (mpi_err /= 0) then |
537 |
if (present(status)) status = -1 |
538 |
return |
539 |
end if |
540 |
|
541 |
!! figure out the total number of particles in this plan |
542 |
this_plan%globalPlanSize = sum(this_plan%counts) |
543 |
|
544 |
!! initialize plan displacements. |
545 |
this_plan%displs(0) = 0 |
546 |
do i = 1, this_plan%planNprocs - 1,1 |
547 |
this_plan%displs(i) = this_plan%displs(i-1) + this_plan%counts(i-1) |
548 |
end do |
549 |
end subroutine plan_gather_scatter |
550 |
|
551 |
subroutine unplan_gather_scatter(this_plan) |
552 |
type (gs_plan), intent(inout) :: this_plan |
553 |
|
554 |
this_plan%gsComponentPlan => null() |
555 |
call mpi_comm_free(this_plan%myPlanComm,mpi_err) |
556 |
|
557 |
deallocate(this_plan%counts) |
558 |
deallocate(this_plan%displs) |
559 |
|
560 |
end subroutine unplan_gather_scatter |
561 |
|
562 |
subroutine gather_integer( sbuffer, rbuffer, this_plan, status) |
563 |
|
564 |
type (gs_plan), intent(inout) :: this_plan |
565 |
integer, dimension(:), intent(inout) :: sbuffer |
566 |
integer, dimension(:), intent(inout) :: rbuffer |
567 |
integer :: noffset |
568 |
integer, intent(out), optional :: status |
569 |
integer :: i |
570 |
|
571 |
if (present(status)) status = 0 |
572 |
noffset = this_plan%displs(this_plan%myPlanRank) |
573 |
|
574 |
! if (getmyNode() == 1) then |
575 |
! write(*,*) "Node 0 printing allgatherv vars" |
576 |
! write(*,*) "Noffset: ", noffset |
577 |
! write(*,*) "PlanSize: ", this_plan%gsPlanSize |
578 |
! write(*,*) "PlanComm: ", this_plan%myPlanComm |
579 |
! end if |
580 |
|
581 |
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_integer, & |
582 |
rbuffer,this_plan%counts,this_plan%displs,mpi_integer, & |
583 |
this_plan%myPlanComm, mpi_err) |
584 |
|
585 |
if (mpi_err /= 0) then |
586 |
if (present(status)) status = -1 |
587 |
endif |
588 |
|
589 |
end subroutine gather_integer |
590 |
|
591 |
subroutine gather_double( sbuffer, rbuffer, this_plan, status) |
592 |
|
593 |
type (gs_plan), intent(in) :: this_plan |
594 |
real( kind = DP ), dimension(:), intent(inout) :: sbuffer |
595 |
real( kind = DP ), dimension(:), intent(inout) :: rbuffer |
596 |
integer :: noffset |
597 |
integer, intent(out), optional :: status |
598 |
|
599 |
|
600 |
if (present(status)) status = 0 |
601 |
noffset = this_plan%displs(this_plan%myPlanRank) |
602 |
#ifdef PROFILE |
603 |
call cpu_time(commTimeInitial) |
604 |
#endif |
605 |
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_double_precision, & |
606 |
rbuffer,this_plan%counts,this_plan%displs,mpi_double_precision, & |
607 |
this_plan%myPlanComm, mpi_err) |
608 |
#ifdef PROFILE |
609 |
call cpu_time(commTimeFinal) |
610 |
commTime = commTime + commTimeFinal - commTimeInitial |
611 |
#endif |
612 |
|
613 |
if (mpi_err /= 0) then |
614 |
if (present(status)) status = -1 |
615 |
endif |
616 |
|
617 |
end subroutine gather_double |
618 |
|
619 |
subroutine gather_double_2d( sbuffer, rbuffer, this_plan, status) |
620 |
|
621 |
type (gs_plan), intent(in) :: this_plan |
622 |
real( kind = DP ), dimension(:,:), intent(inout) :: sbuffer |
623 |
real( kind = DP ), dimension(:,:), intent(inout) :: rbuffer |
624 |
integer :: noffset,i,ierror |
625 |
integer, intent(out), optional :: status |
626 |
|
627 |
external mpi_allgatherv |
628 |
|
629 |
if (present(status)) status = 0 |
630 |
|
631 |
! noffset = this_plan%displs(this_plan%me) |
632 |
#ifdef PROFILE |
633 |
call cpu_time(commTimeInitial) |
634 |
#endif |
635 |
|
636 |
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_double_precision, & |
637 |
rbuffer,this_plan%counts,this_plan%displs,mpi_double_precision, & |
638 |
this_plan%myPlanComm, mpi_err) |
639 |
|
640 |
#ifdef PROFILE |
641 |
call cpu_time(commTimeFinal) |
642 |
commTime = commTime + commTimeFinal - commTimeInitial |
643 |
#endif |
644 |
|
645 |
if (mpi_err /= 0) then |
646 |
if (present(status)) status = -1 |
647 |
endif |
648 |
|
649 |
end subroutine gather_double_2d |
650 |
|
651 |
subroutine scatter_double( sbuffer, rbuffer, this_plan, status) |
652 |
|
653 |
type (gs_plan), intent(in) :: this_plan |
654 |
real( kind = DP ), dimension(:), intent(inout) :: sbuffer |
655 |
real( kind = DP ), dimension(:), intent(inout) :: rbuffer |
656 |
integer, intent(out), optional :: status |
657 |
external mpi_reduce_scatter |
658 |
|
659 |
if (present(status)) status = 0 |
660 |
|
661 |
#ifdef PROFILE |
662 |
call cpu_time(commTimeInitial) |
663 |
#endif |
664 |
call mpi_reduce_scatter(sbuffer,rbuffer, this_plan%counts, & |
665 |
mpi_double_precision, MPI_SUM, this_plan%myPlanComm, mpi_err) |
666 |
#ifdef PROFILE |
667 |
call cpu_time(commTimeFinal) |
668 |
commTime = commTime + commTimeFinal - commTimeInitial |
669 |
#endif |
670 |
|
671 |
if (mpi_err /= 0) then |
672 |
if (present(status)) status = -1 |
673 |
endif |
674 |
|
675 |
end subroutine scatter_double |
676 |
|
677 |
subroutine scatter_double_2d( sbuffer, rbuffer, this_plan, status) |
678 |
|
679 |
type (gs_plan), intent(in) :: this_plan |
680 |
real( kind = DP ), dimension(:,:), intent(inout) :: sbuffer |
681 |
real( kind = DP ), dimension(:,:), intent(inout) :: rbuffer |
682 |
integer, intent(out), optional :: status |
683 |
external mpi_reduce_scatter |
684 |
|
685 |
if (present(status)) status = 0 |
686 |
#ifdef PROFILE |
687 |
call cpu_time(commTimeInitial) |
688 |
#endif |
689 |
|
690 |
call mpi_reduce_scatter(sbuffer,rbuffer, this_plan%counts, & |
691 |
mpi_double_precision, MPI_SUM, this_plan%myPlanComm, mpi_err) |
692 |
#ifdef PROFILE |
693 |
call cpu_time(commTimeFinal) |
694 |
commTime = commTime + commTimeFinal - commTimeInitial |
695 |
#endif |
696 |
|
697 |
if (mpi_err /= 0) then |
698 |
if (present(status)) status = -1 |
699 |
endif |
700 |
|
701 |
end subroutine scatter_double_2d |
702 |
|
703 |
subroutine setAtomTags(tags, status) |
704 |
integer, dimension(:) :: tags |
705 |
integer :: status |
706 |
|
707 |
integer :: alloc_stat |
708 |
|
709 |
integer :: nAtomsInCol |
710 |
integer :: nAtomsInRow |
711 |
|
712 |
status = 0 |
713 |
! allocate row arrays |
714 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
715 |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
716 |
|
717 |
if(.not. allocated(AtomLocalToGlobal)) then |
718 |
allocate(AtomLocalToGlobal(size(tags)),STAT=alloc_stat) |
719 |
if (alloc_stat /= 0 ) then |
720 |
status = -1 |
721 |
return |
722 |
endif |
723 |
else |
724 |
deallocate(AtomLocalToGlobal) |
725 |
allocate(AtomLocalToGlobal(size(tags)),STAT=alloc_stat) |
726 |
if (alloc_stat /= 0 ) then |
727 |
status = -1 |
728 |
return |
729 |
endif |
730 |
|
731 |
endif |
732 |
|
733 |
AtomLocalToGlobal = tags |
734 |
|
735 |
if (.not. allocated(AtomRowToGlobal)) then |
736 |
allocate(AtomRowToGlobal(nAtomsInRow),STAT=alloc_stat) |
737 |
if (alloc_stat /= 0 ) then |
738 |
status = -1 |
739 |
return |
740 |
endif |
741 |
else |
742 |
deallocate(AtomRowToGlobal) |
743 |
allocate(AtomRowToGlobal(nAtomsInRow),STAT=alloc_stat) |
744 |
if (alloc_stat /= 0 ) then |
745 |
status = -1 |
746 |
return |
747 |
endif |
748 |
|
749 |
endif |
750 |
! allocate column arrays |
751 |
if (.not. allocated(AtomColToGlobal)) then |
752 |
allocate(AtomColToGlobal(nAtomsInCol),STAT=alloc_stat) |
753 |
if (alloc_stat /= 0 ) then |
754 |
status = -1 |
755 |
return |
756 |
endif |
757 |
else |
758 |
deallocate(AtomColToGlobal) |
759 |
allocate(AtomColToGlobal(nAtomsInCol),STAT=alloc_stat) |
760 |
if (alloc_stat /= 0 ) then |
761 |
status = -1 |
762 |
return |
763 |
endif |
764 |
endif |
765 |
|
766 |
call gather(tags, AtomRowToGlobal, plan_atom_row) |
767 |
call gather(tags, AtomColToGlobal, plan_atom_col) |
768 |
|
769 |
end subroutine setAtomTags |
770 |
|
771 |
subroutine setGroupTags(tags, status) |
772 |
integer, dimension(:) :: tags |
773 |
integer :: status |
774 |
|
775 |
integer :: alloc_stat |
776 |
|
777 |
integer :: nGroupsInCol |
778 |
integer :: nGroupsInRow |
779 |
|
780 |
status = 0 |
781 |
|
782 |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
783 |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
784 |
|
785 |
if(allocated(GroupLocalToGlobal)) then |
786 |
deallocate(GroupLocalToGlobal) |
787 |
endif |
788 |
allocate(GroupLocalToGlobal(size(tags)),STAT=alloc_stat) |
789 |
if (alloc_stat /= 0 ) then |
790 |
status = -1 |
791 |
return |
792 |
endif |
793 |
|
794 |
GroupLocalToGlobal = tags |
795 |
|
796 |
if(allocated(GroupRowToGlobal)) then |
797 |
deallocate(GroupRowToGlobal) |
798 |
endif |
799 |
allocate(GroupRowToGlobal(nGroupsInRow),STAT=alloc_stat) |
800 |
if (alloc_stat /= 0 ) then |
801 |
status = -1 |
802 |
return |
803 |
endif |
804 |
|
805 |
if(allocated(GroupColToGlobal)) then |
806 |
deallocate(GroupColToGlobal) |
807 |
endif |
808 |
allocate(GroupColToGlobal(nGroupsInCol),STAT=alloc_stat) |
809 |
if (alloc_stat /= 0 ) then |
810 |
status = -1 |
811 |
return |
812 |
endif |
813 |
|
814 |
call gather(tags, GroupRowToGlobal, plan_group_row) |
815 |
call gather(tags, GroupColToGlobal, plan_group_col) |
816 |
|
817 |
end subroutine setGroupTags |
818 |
|
819 |
function getNatomsInCol(thisplan) result(nInCol) |
820 |
type (gs_plan), intent(in) :: thisplan |
821 |
integer :: nInCol |
822 |
nInCol = thisplan%gsComponentPlan%nAtomsInColumn |
823 |
end function getNatomsInCol |
824 |
|
825 |
function getNatomsInRow(thisplan) result(nInRow) |
826 |
type (gs_plan), intent(in) :: thisplan |
827 |
integer :: nInRow |
828 |
nInRow = thisplan%gsComponentPlan%nAtomsInRow |
829 |
end function getNatomsInRow |
830 |
|
831 |
function getNgroupsInCol(thisplan) result(nInCol) |
832 |
type (gs_plan), intent(in) :: thisplan |
833 |
integer :: nInCol |
834 |
nInCol = thisplan%gsComponentPlan%nGroupsInColumn |
835 |
end function getNgroupsInCol |
836 |
|
837 |
function getNgroupsInRow(thisplan) result(nInRow) |
838 |
type (gs_plan), intent(in) :: thisplan |
839 |
integer :: nInRow |
840 |
nInRow = thisplan%gsComponentPlan%nGroupsInRow |
841 |
end function getNgroupsInRow |
842 |
|
843 |
function isMPISimSet() result(isthisSimSet) |
844 |
logical :: isthisSimSet |
845 |
if (isSimSet) then |
846 |
isthisSimSet = .true. |
847 |
else |
848 |
isthisSimSet = .false. |
849 |
endif |
850 |
end function isMPISimSet |
851 |
|
852 |
subroutine printComponentPlan(this_plan,printNode) |
853 |
|
854 |
type (mpiComponentPlan), intent(in) :: this_plan |
855 |
integer, optional :: printNode |
856 |
logical :: print_me = .false. |
857 |
|
858 |
if (present(printNode)) then |
859 |
if (printNode == mpiSim%myNode) print_me = .true. |
860 |
else |
861 |
print_me = .true. |
862 |
endif |
863 |
|
864 |
if (print_me) then |
865 |
write(default_error,*) "SetupSimParallel: writing component plan" |
866 |
|
867 |
write(default_error,*) "nMolGlobal: ", mpiSim%nMolGlobal |
868 |
write(default_error,*) "nAtomsGlobal: ", mpiSim%nAtomsGlobal |
869 |
write(default_error,*) "nAtomsLocal: ", mpiSim%nAtomsLocal |
870 |
write(default_error,*) "myNode: ", mpiSim%myNode |
871 |
write(default_error,*) "nProcessors: ", mpiSim%nProcessors |
872 |
write(default_error,*) "rowComm: ", mpiSim%rowComm |
873 |
write(default_error,*) "columnComm: ", mpiSim%columnComm |
874 |
write(default_error,*) "nRows: ", mpiSim%nRows |
875 |
write(default_error,*) "nColumns: ", mpiSim%nColumns |
876 |
write(default_error,*) "nAtomsInRow: ", mpiSim%nAtomsInRow |
877 |
write(default_error,*) "nAtomsInColumn: ", mpiSim%nAtomsInColumn |
878 |
write(default_error,*) "rowIndex: ", mpiSim%rowIndex |
879 |
write(default_error,*) "columnIndex: ", mpiSim%columnIndex |
880 |
endif |
881 |
end subroutine printComponentPlan |
882 |
|
883 |
function getMyNode() result(myNode) |
884 |
integer :: myNode |
885 |
myNode = mpiSim%myNode |
886 |
end function getMyNode |
887 |
|
888 |
#ifdef PROFILE |
889 |
subroutine printCommTime() |
890 |
write(*,*) "MPI communication time is: ", commTime |
891 |
end subroutine printCommTime |
892 |
|
893 |
function getCommTime() result(comm_time) |
894 |
real :: comm_time |
895 |
comm_time = commTime |
896 |
end function getCommTime |
897 |
|
898 |
#endif |
899 |
|
900 |
#endif // is_mpi |
901 |
end module mpiSimulation |
902 |
|