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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 1.4 2005-04-15 22:03:48 gezelter Exp $, $Date: 2005-04-15 22:03:48 $, $Name: not supported by cvs2svn $, $Revision: 1.4 $ |
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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. |
398 |
integer :: nColumns !! Total number of columns. |
399 |
integer :: mpiErrors !! MPI errors. |
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integer :: rowCommunicator !! MPI row communicator. |
401 |
integer :: columnCommunicator |
402 |
integer :: myWorldRank |
403 |
integer :: i |
404 |
|
405 |
|
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if (.not. ComponentPlanSet) return |
407 |
status = 0 |
408 |
|
409 |
!! We make a dangerous assumption here that if numberProcessors is |
410 |
!! zero, then we need to get the information from MPI. |
411 |
if (thisComponentPlan%nProcessors == 0 ) then |
412 |
call mpi_comm_size( MPI_COMM_WORLD, nWorldProcessors,mpiErrors) |
413 |
if ( mpiErrors /= 0 ) then |
414 |
status = -1 |
415 |
return |
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endif |
417 |
call mpi_comm_rank( MPI_COMM_WORLD,myWorldRank,mpiErrors) |
418 |
if ( mpiErrors /= 0 ) then |
419 |
status = -1 |
420 |
return |
421 |
endif |
422 |
|
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else |
424 |
nWorldProcessors = thisComponentPlan%nProcessors |
425 |
myWorldRank = thisComponentPlan%myNode |
426 |
endif |
427 |
|
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nColumnsMax = nint(sqrt(real(nWorldProcessors,kind=dp))) |
429 |
|
430 |
do i = 1, nColumnsMax |
431 |
if (mod(nWorldProcessors,i) == 0) nColumns = i |
432 |
end do |
433 |
|
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nRows = nWorldProcessors/nColumns |
435 |
|
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rowIndex = myWorldRank/nColumns |
437 |
|
438 |
call mpi_comm_split(mpi_comm_world,rowIndex,0,rowCommunicator,mpiErrors) |
439 |
if ( mpiErrors /= 0 ) then |
440 |
write(default_error,*) "MPI comm split failed at row communicator" |
441 |
status = -1 |
442 |
return |
443 |
endif |
444 |
|
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columnIndex = mod(myWorldRank,nColumns) |
446 |
call mpi_comm_split(mpi_comm_world,columnIndex,0,columnCommunicator,mpiErrors) |
447 |
if ( mpiErrors /= 0 ) then |
448 |
write(default_error,*) "MPI comm split faild at columnCommunicator" |
449 |
status = -1 |
450 |
return |
451 |
endif |
452 |
|
453 |
! Set appropriate components of thisComponentPlan |
454 |
thisComponentPlan%rowComm = rowCommunicator |
455 |
thisComponentPlan%columnComm = columnCommunicator |
456 |
thisComponentPlan%rowIndex = rowIndex |
457 |
thisComponentPlan%columnIndex = columnIndex |
458 |
thisComponentPlan%nRows = nRows |
459 |
thisComponentPlan%nColumns = nColumns |
460 |
|
461 |
end subroutine make_Force_Grid |
462 |
|
463 |
!! initalizes a gather scatter plan |
464 |
subroutine plan_gather_scatter( nDim, nObjects, thisComponentPlan, & |
465 |
thisComm, this_plan, status) |
466 |
integer, intent(in) :: nDim !! Number of dimensions for gather scatter plan |
467 |
integer, intent(in) :: nObjects |
468 |
type (mpiComponentPlan), intent(in), target :: thisComponentPlan |
469 |
type (gs_plan), intent(out) :: this_plan !! MPI Component Plan |
470 |
integer, intent(in) :: thisComm !! MPI communicator for this plan |
471 |
|
472 |
integer :: arraySize !! size to allocate plan for |
473 |
integer, intent(out), optional :: status |
474 |
integer :: ierror |
475 |
integer :: i,junk |
476 |
|
477 |
if (present(status)) status = 0 |
478 |
|
479 |
!! Set gsComponentPlan pointer |
480 |
!! to the componet plan we want to use for this gather scatter plan. |
481 |
!! WARNING this could be dangerous since thisComponentPlan was origionally |
482 |
!! allocated in C++ and there is a significant difference between c and |
483 |
!! f95 pointers.... |
484 |
this_plan%gsComponentPlan => thisComponentPlan |
485 |
|
486 |
! Set this plan size for displs array. |
487 |
this_plan%gsPlanSize = nDim * nObjects |
488 |
|
489 |
! Duplicate communicator for this plan |
490 |
call mpi_comm_dup(thisComm, this_plan%myPlanComm, mpi_err) |
491 |
if (mpi_err /= 0) then |
492 |
if (present(status)) status = -1 |
493 |
return |
494 |
end if |
495 |
call mpi_comm_rank(this_plan%myPlanComm, this_plan%myPlanRank, mpi_err) |
496 |
if (mpi_err /= 0) then |
497 |
if (present(status)) status = -1 |
498 |
return |
499 |
end if |
500 |
|
501 |
call mpi_comm_size(this_plan%myPlanComm, this_plan%planNprocs, mpi_err) |
502 |
|
503 |
if (mpi_err /= 0) then |
504 |
if (present(status)) status = -1 |
505 |
return |
506 |
end if |
507 |
|
508 |
!! counts and displacements arrays are indexed from 0 to be compatable |
509 |
!! with MPI arrays. |
510 |
allocate (this_plan%counts(0:this_plan%planNprocs-1),STAT=ierror) |
511 |
if (ierror /= 0) then |
512 |
if (present(status)) status = -1 |
513 |
return |
514 |
end if |
515 |
|
516 |
allocate (this_plan%displs(0:this_plan%planNprocs-1),STAT=ierror) |
517 |
if (ierror /= 0) then |
518 |
if (present(status)) status = -1 |
519 |
return |
520 |
end if |
521 |
|
522 |
!! gather all the local sizes into a size # processors array. |
523 |
call mpi_allgather(this_plan%gsPlanSize,1,mpi_integer,this_plan%counts, & |
524 |
1,mpi_integer,thisComm,mpi_err) |
525 |
|
526 |
if (mpi_err /= 0) then |
527 |
if (present(status)) status = -1 |
528 |
return |
529 |
end if |
530 |
|
531 |
!! figure out the total number of particles in this plan |
532 |
this_plan%globalPlanSize = sum(this_plan%counts) |
533 |
|
534 |
!! initialize plan displacements. |
535 |
this_plan%displs(0) = 0 |
536 |
do i = 1, this_plan%planNprocs - 1,1 |
537 |
this_plan%displs(i) = this_plan%displs(i-1) + this_plan%counts(i-1) |
538 |
end do |
539 |
end subroutine plan_gather_scatter |
540 |
|
541 |
subroutine unplan_gather_scatter(this_plan) |
542 |
type (gs_plan), intent(inout) :: this_plan |
543 |
|
544 |
this_plan%gsComponentPlan => null() |
545 |
call mpi_comm_free(this_plan%myPlanComm,mpi_err) |
546 |
|
547 |
deallocate(this_plan%counts) |
548 |
deallocate(this_plan%displs) |
549 |
|
550 |
end subroutine unplan_gather_scatter |
551 |
|
552 |
subroutine gather_integer( sbuffer, rbuffer, this_plan, status) |
553 |
|
554 |
type (gs_plan), intent(inout) :: this_plan |
555 |
integer, dimension(:), intent(inout) :: sbuffer |
556 |
integer, dimension(:), intent(inout) :: rbuffer |
557 |
integer :: noffset |
558 |
integer, intent(out), optional :: status |
559 |
integer :: i |
560 |
|
561 |
if (present(status)) status = 0 |
562 |
noffset = this_plan%displs(this_plan%myPlanRank) |
563 |
|
564 |
! if (getmyNode() == 1) then |
565 |
! write(*,*) "Node 0 printing allgatherv vars" |
566 |
! write(*,*) "Noffset: ", noffset |
567 |
! write(*,*) "PlanSize: ", this_plan%gsPlanSize |
568 |
! write(*,*) "PlanComm: ", this_plan%myPlanComm |
569 |
! end if |
570 |
|
571 |
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_integer, & |
572 |
rbuffer,this_plan%counts,this_plan%displs,mpi_integer, & |
573 |
this_plan%myPlanComm, mpi_err) |
574 |
|
575 |
if (mpi_err /= 0) then |
576 |
if (present(status)) status = -1 |
577 |
endif |
578 |
|
579 |
end subroutine gather_integer |
580 |
|
581 |
subroutine gather_double( sbuffer, rbuffer, this_plan, status) |
582 |
|
583 |
type (gs_plan), intent(in) :: this_plan |
584 |
real( kind = DP ), dimension(:), intent(inout) :: sbuffer |
585 |
real( kind = DP ), dimension(:), intent(inout) :: rbuffer |
586 |
integer :: noffset |
587 |
integer, intent(out), optional :: status |
588 |
|
589 |
|
590 |
if (present(status)) status = 0 |
591 |
noffset = this_plan%displs(this_plan%myPlanRank) |
592 |
#ifdef PROFILE |
593 |
call cpu_time(commTimeInitial) |
594 |
#endif |
595 |
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_double_precision, & |
596 |
rbuffer,this_plan%counts,this_plan%displs,mpi_double_precision, & |
597 |
this_plan%myPlanComm, mpi_err) |
598 |
#ifdef PROFILE |
599 |
call cpu_time(commTimeFinal) |
600 |
commTime = commTime + commTimeFinal - commTimeInitial |
601 |
#endif |
602 |
|
603 |
if (mpi_err /= 0) then |
604 |
if (present(status)) status = -1 |
605 |
endif |
606 |
|
607 |
end subroutine gather_double |
608 |
|
609 |
subroutine gather_double_2d( sbuffer, rbuffer, this_plan, status) |
610 |
|
611 |
type (gs_plan), intent(in) :: this_plan |
612 |
real( kind = DP ), dimension(:,:), intent(inout) :: sbuffer |
613 |
real( kind = DP ), dimension(:,:), intent(inout) :: rbuffer |
614 |
integer :: noffset,i,ierror |
615 |
integer, intent(out), optional :: status |
616 |
|
617 |
external mpi_allgatherv |
618 |
|
619 |
if (present(status)) status = 0 |
620 |
|
621 |
! noffset = this_plan%displs(this_plan%me) |
622 |
#ifdef PROFILE |
623 |
call cpu_time(commTimeInitial) |
624 |
#endif |
625 |
|
626 |
call mpi_allgatherv(sbuffer,this_plan%gsPlanSize, mpi_double_precision, & |
627 |
rbuffer,this_plan%counts,this_plan%displs,mpi_double_precision, & |
628 |
this_plan%myPlanComm, mpi_err) |
629 |
|
630 |
#ifdef PROFILE |
631 |
call cpu_time(commTimeFinal) |
632 |
commTime = commTime + commTimeFinal - commTimeInitial |
633 |
#endif |
634 |
|
635 |
if (mpi_err /= 0) then |
636 |
if (present(status)) status = -1 |
637 |
endif |
638 |
|
639 |
end subroutine gather_double_2d |
640 |
|
641 |
subroutine scatter_double( sbuffer, rbuffer, this_plan, status) |
642 |
|
643 |
type (gs_plan), intent(in) :: this_plan |
644 |
real( kind = DP ), dimension(:), intent(inout) :: sbuffer |
645 |
real( kind = DP ), dimension(:), intent(inout) :: rbuffer |
646 |
integer, intent(out), optional :: status |
647 |
external mpi_reduce_scatter |
648 |
|
649 |
if (present(status)) status = 0 |
650 |
|
651 |
#ifdef PROFILE |
652 |
call cpu_time(commTimeInitial) |
653 |
#endif |
654 |
call mpi_reduce_scatter(sbuffer,rbuffer, this_plan%counts, & |
655 |
mpi_double_precision, MPI_SUM, this_plan%myPlanComm, mpi_err) |
656 |
#ifdef PROFILE |
657 |
call cpu_time(commTimeFinal) |
658 |
commTime = commTime + commTimeFinal - commTimeInitial |
659 |
#endif |
660 |
|
661 |
if (mpi_err /= 0) then |
662 |
if (present(status)) status = -1 |
663 |
endif |
664 |
|
665 |
end subroutine scatter_double |
666 |
|
667 |
subroutine scatter_double_2d( sbuffer, rbuffer, this_plan, status) |
668 |
|
669 |
type (gs_plan), intent(in) :: this_plan |
670 |
real( kind = DP ), dimension(:,:), intent(inout) :: sbuffer |
671 |
real( kind = DP ), dimension(:,:), intent(inout) :: rbuffer |
672 |
integer, intent(out), optional :: status |
673 |
external mpi_reduce_scatter |
674 |
|
675 |
if (present(status)) status = 0 |
676 |
#ifdef PROFILE |
677 |
call cpu_time(commTimeInitial) |
678 |
#endif |
679 |
|
680 |
call mpi_reduce_scatter(sbuffer,rbuffer, this_plan%counts, & |
681 |
mpi_double_precision, MPI_SUM, this_plan%myPlanComm, mpi_err) |
682 |
#ifdef PROFILE |
683 |
call cpu_time(commTimeFinal) |
684 |
commTime = commTime + commTimeFinal - commTimeInitial |
685 |
#endif |
686 |
|
687 |
if (mpi_err /= 0) then |
688 |
if (present(status)) status = -1 |
689 |
endif |
690 |
|
691 |
end subroutine scatter_double_2d |
692 |
|
693 |
subroutine setAtomTags(tags, status) |
694 |
integer, dimension(:) :: tags |
695 |
integer :: status |
696 |
|
697 |
integer :: alloc_stat |
698 |
|
699 |
integer :: nAtomsInCol |
700 |
integer :: nAtomsInRow |
701 |
|
702 |
status = 0 |
703 |
! allocate row arrays |
704 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
705 |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
706 |
|
707 |
if(.not. allocated(AtomLocalToGlobal)) then |
708 |
allocate(AtomLocalToGlobal(size(tags)),STAT=alloc_stat) |
709 |
if (alloc_stat /= 0 ) then |
710 |
status = -1 |
711 |
return |
712 |
endif |
713 |
else |
714 |
deallocate(AtomLocalToGlobal) |
715 |
allocate(AtomLocalToGlobal(size(tags)),STAT=alloc_stat) |
716 |
if (alloc_stat /= 0 ) then |
717 |
status = -1 |
718 |
return |
719 |
endif |
720 |
|
721 |
endif |
722 |
|
723 |
AtomLocalToGlobal = tags |
724 |
|
725 |
if (.not. allocated(AtomRowToGlobal)) then |
726 |
allocate(AtomRowToGlobal(nAtomsInRow),STAT=alloc_stat) |
727 |
if (alloc_stat /= 0 ) then |
728 |
status = -1 |
729 |
return |
730 |
endif |
731 |
else |
732 |
deallocate(AtomRowToGlobal) |
733 |
allocate(AtomRowToGlobal(nAtomsInRow),STAT=alloc_stat) |
734 |
if (alloc_stat /= 0 ) then |
735 |
status = -1 |
736 |
return |
737 |
endif |
738 |
|
739 |
endif |
740 |
! allocate column arrays |
741 |
if (.not. allocated(AtomColToGlobal)) then |
742 |
allocate(AtomColToGlobal(nAtomsInCol),STAT=alloc_stat) |
743 |
if (alloc_stat /= 0 ) then |
744 |
status = -1 |
745 |
return |
746 |
endif |
747 |
else |
748 |
deallocate(AtomColToGlobal) |
749 |
allocate(AtomColToGlobal(nAtomsInCol),STAT=alloc_stat) |
750 |
if (alloc_stat /= 0 ) then |
751 |
status = -1 |
752 |
return |
753 |
endif |
754 |
endif |
755 |
|
756 |
call gather(tags, AtomRowToGlobal, plan_atom_row) |
757 |
call gather(tags, AtomColToGlobal, plan_atom_col) |
758 |
|
759 |
end subroutine setAtomTags |
760 |
|
761 |
subroutine setGroupTags(tags, status) |
762 |
integer, dimension(:) :: tags |
763 |
integer :: status |
764 |
|
765 |
integer :: alloc_stat |
766 |
|
767 |
integer :: nGroupsInCol |
768 |
integer :: nGroupsInRow |
769 |
|
770 |
status = 0 |
771 |
|
772 |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
773 |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
774 |
|
775 |
if(allocated(GroupLocalToGlobal)) then |
776 |
deallocate(GroupLocalToGlobal) |
777 |
endif |
778 |
allocate(GroupLocalToGlobal(size(tags)),STAT=alloc_stat) |
779 |
if (alloc_stat /= 0 ) then |
780 |
status = -1 |
781 |
return |
782 |
endif |
783 |
|
784 |
GroupLocalToGlobal = tags |
785 |
|
786 |
if(allocated(GroupRowToGlobal)) then |
787 |
deallocate(GroupRowToGlobal) |
788 |
endif |
789 |
allocate(GroupRowToGlobal(nGroupsInRow),STAT=alloc_stat) |
790 |
if (alloc_stat /= 0 ) then |
791 |
status = -1 |
792 |
return |
793 |
endif |
794 |
|
795 |
if(allocated(GroupColToGlobal)) then |
796 |
deallocate(GroupColToGlobal) |
797 |
endif |
798 |
allocate(GroupColToGlobal(nGroupsInCol),STAT=alloc_stat) |
799 |
if (alloc_stat /= 0 ) then |
800 |
status = -1 |
801 |
return |
802 |
endif |
803 |
|
804 |
call gather(tags, GroupRowToGlobal, plan_group_row) |
805 |
call gather(tags, GroupColToGlobal, plan_group_col) |
806 |
|
807 |
end subroutine setGroupTags |
808 |
|
809 |
function getNatomsInCol(thisplan) result(nInCol) |
810 |
type (gs_plan), intent(in) :: thisplan |
811 |
integer :: nInCol |
812 |
nInCol = thisplan%gsComponentPlan%nAtomsInColumn |
813 |
end function getNatomsInCol |
814 |
|
815 |
function getNatomsInRow(thisplan) result(nInRow) |
816 |
type (gs_plan), intent(in) :: thisplan |
817 |
integer :: nInRow |
818 |
nInRow = thisplan%gsComponentPlan%nAtomsInRow |
819 |
end function getNatomsInRow |
820 |
|
821 |
function getNgroupsInCol(thisplan) result(nInCol) |
822 |
type (gs_plan), intent(in) :: thisplan |
823 |
integer :: nInCol |
824 |
nInCol = thisplan%gsComponentPlan%nGroupsInColumn |
825 |
end function getNgroupsInCol |
826 |
|
827 |
function getNgroupsInRow(thisplan) result(nInRow) |
828 |
type (gs_plan), intent(in) :: thisplan |
829 |
integer :: nInRow |
830 |
nInRow = thisplan%gsComponentPlan%nGroupsInRow |
831 |
end function getNgroupsInRow |
832 |
|
833 |
function isMPISimSet() result(isthisSimSet) |
834 |
logical :: isthisSimSet |
835 |
if (isSimSet) then |
836 |
isthisSimSet = .true. |
837 |
else |
838 |
isthisSimSet = .false. |
839 |
endif |
840 |
end function isMPISimSet |
841 |
|
842 |
subroutine printComponentPlan(this_plan,printNode) |
843 |
|
844 |
type (mpiComponentPlan), intent(in) :: this_plan |
845 |
integer, optional :: printNode |
846 |
logical :: print_me = .false. |
847 |
|
848 |
if (present(printNode)) then |
849 |
if (printNode == mpiSim%myNode) print_me = .true. |
850 |
else |
851 |
print_me = .true. |
852 |
endif |
853 |
|
854 |
if (print_me) then |
855 |
write(default_error,*) "SetupSimParallel: writing component plan" |
856 |
|
857 |
write(default_error,*) "nMolGlobal: ", mpiSim%nMolGlobal |
858 |
write(default_error,*) "nAtomsGlobal: ", mpiSim%nAtomsGlobal |
859 |
write(default_error,*) "nAtomsLocal: ", mpiSim%nAtomsLocal |
860 |
write(default_error,*) "myNode: ", mpiSim%myNode |
861 |
write(default_error,*) "nProcessors: ", mpiSim%nProcessors |
862 |
write(default_error,*) "rowComm: ", mpiSim%rowComm |
863 |
write(default_error,*) "columnComm: ", mpiSim%columnComm |
864 |
write(default_error,*) "nRows: ", mpiSim%nRows |
865 |
write(default_error,*) "nColumns: ", mpiSim%nColumns |
866 |
write(default_error,*) "nAtomsInRow: ", mpiSim%nAtomsInRow |
867 |
write(default_error,*) "nAtomsInColumn: ", mpiSim%nAtomsInColumn |
868 |
write(default_error,*) "rowIndex: ", mpiSim%rowIndex |
869 |
write(default_error,*) "columnIndex: ", mpiSim%columnIndex |
870 |
endif |
871 |
end subroutine printComponentPlan |
872 |
|
873 |
function getMyNode() result(myNode) |
874 |
integer :: myNode |
875 |
myNode = mpiSim%myNode |
876 |
end function getMyNode |
877 |
|
878 |
#ifdef PROFILE |
879 |
subroutine printCommTime() |
880 |
write(*,*) "MPI communication time is: ", commTime |
881 |
end subroutine printCommTime |
882 |
|
883 |
function getCommTime() result(comm_time) |
884 |
real :: comm_time |
885 |
comm_time = commTime |
886 |
end function getCommTime |
887 |
|
888 |
#endif |
889 |
|
890 |
#endif // is_mpi |
891 |
end module mpiSimulation |
892 |
|