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|
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module mpi_module |
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#ifdef MPI |
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use mpi |
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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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public :: gather, scatter |
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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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!! public variables |
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|
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|
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integer :: nColumns = 0 ! number of columns in processor grid |
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integer :: nRows = 0 ! number of rows in processor grid |
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integer :: nWorldProcessors = 0 ! number of world processors |
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integer :: myWorldRank = 0 ! world communciator processor rank |
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integer :: myRowRank = 0 ! column communicator processor rank |
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integer :: myColRank = 0 ! row communicator processor rank |
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|
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integer :: rowCommunicator ! MPI row communicator |
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integer :: columnCommunicator ! MPI column communicator |
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|
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integer :: componentLocalStart ! local component start index |
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integer :: componentLocalEnd ! local component end index |
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|
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! Number of components in long range forces |
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integer, public :: nComponentsGlobal |
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integer, public :: nComponentsLocal |
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|
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integer, public :: nComponentsRow ! number of row components |
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integer, public :: nComponentsCol ! number of column components |
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|
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integer,public :: mpi_err |
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integer,public :: node |
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integer,public :: numberProcessors |
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integer,public :: row_comm,col_comm |
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integer,public :: nstart,nend,nrow,ncol |
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integer,public :: nmol_start,nmol_end |
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integer,public :: max_local,max_row,max_col |
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integer,public :: maxmol_local |
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integer,public :: number_of_cols,number_of_rows |
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|
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integer,public, allocatable, dimension(:,:) :: node_atype_index |
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type, public :: gs_plan |
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! private |
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integer :: me, nprocs, n_datum,full_size !n = # of datums on local proc |
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integer, dimension(:), pointer :: displs |
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integer, dimension(:), pointer :: counts |
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integer :: comm |
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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 :: plan_row |
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type (gs_plan), public :: plan_row3 |
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type (gs_plan), public :: plan_col |
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type (gs_plan), public :: plan_col3 |
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|
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|
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! interface for gather scatter routines |
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|
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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_dim |
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end interface |
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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_dim |
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end interface |
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contains |
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|
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subroutine setup_parallel_lr_force(nComponents,tag_local,ident_local) |
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! Passed Arguments |
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integer :: nComponents ! number of local long range components |
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integer, dimension(nlocal) :: tag_local ! component numbers |
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integer, dimension(nlocal) :: ident_local ! identities |
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|
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integer :: status |
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|
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|
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nComponentsLocal = nComponents |
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|
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call make_Force_Grid(status) |
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|
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call get_Grid_Components(nComponentsRow,nComponentsColumn,status) |
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|
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|
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call plan_gather_scatter(nlocal,row_comm,plan_row) |
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call plan_gather_scatter(3*nlocal,row_comm,plan_row3) |
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call plan_gather_scatter(nlocal,col_comm,plan_col) |
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call plan_gather_scatter(3*nlocal,col_comm,plan_col3) |
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|
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|
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end subroutine setup_parallel_lr_force |
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|
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subroutine get_Grid_Components(rowComponentNumber,columnComponentNumber,status) |
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integer, intent(out) :: rowComponentNumber |
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integer, intent(out) :: columnComponentNumber |
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integer, intent(out) :: status |
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|
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integer :: mpiErrors |
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status = 0 |
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|
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call mpi_allreduce(nComponentsLocal,rowComponentNumber,1,mpi_integer,& |
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mpi_sum,rowCommunicator,mpiError) |
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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(nComponentsLocal,,1,mpi_integer, & |
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mpi_sum,columnCommunicator,mpiError) |
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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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|
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end subroutine get_Grid_Components |
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|
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|
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! Creates a square force decomposition of processors |
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subroutine make_Force_Grid(status) |
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integer, intent(out) :: status ! status returns -1 if error |
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integer :: nWorldProcs |
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integer :: nColumnsMax !Maximum number of columns |
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|
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integer :: rowIndex |
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integer :: columnIndex |
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|
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integer :: mpiErrors |
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integer :: i |
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|
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status = 0 |
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|
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if (nWorldProcessors == 0 ) then |
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call mpi_comm_size( MPI_COMM_WORLD, nWorldProcessors,mpiErrors) |
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if ( mpiErrors /= 0 ) then |
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status = -1 |
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return |
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endif |
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endif |
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|
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if (myWorldRank == 0 ) then |
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call mpi_comm_rank( MPI_COMM_WORLD,myWorldRank,mpiErrors) |
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if ( mpiErrors /= 0 ) then |
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status = -1 |
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return |
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endif |
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endif |
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|
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nColumnsMax = nint(sqrt(real(nWorldProcessors,kind=dp))) |
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|
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do i = 1, nColumnsMax |
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if (mod(nWorldProcessors,i) == 0) nColumns = i |
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end do |
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|
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nRows = nWorldProcessors/nColumns |
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|
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rowIndex = myWorldRank/nColumns |
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call mpi_comm_split(mpi_comm_world,rowIndex,0,rowCommunicator,mpiError) |
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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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columnIndex = mod(myWorldRank,nColumns) |
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call mpi_comm_split(mpi_comm_world,columnIndex,0,columnCommunicator,mpiError) |
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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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end subroutine make_Force_Grid |
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|
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|
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|
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|
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subroutine mpi() |
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|
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|
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|
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end subroutine mpi_init_Forces |
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|
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!! subroutine to distribute column and row atom type info... |
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|
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subroutine mpi_handle_atypes(status) |
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integer :: row_proc_size, column_proc_size |
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integer :: i,ntmp |
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integer, allocatable, dimension(:) :: ident_row_displs, ident_row_counts |
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integer, allocatable, dimension(:) :: ident_column_displs, ident_column_counts |
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! integer :: max_alloc |
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integer, intent(out), optional :: status |
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! max_alloc = max(max_row,max_col) |
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|
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!! setup tag_local arrays |
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ntmp = 0 |
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if (present(status)) status = 0 |
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do i = 1,natoms |
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if (i >= nstart .AND. i <= nend) then |
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ntmp = i - nstart + 1 |
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tag_local(ntmp) = i |
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end if |
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end do |
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|
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!! do row idents and tags |
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call mpi_comm_size(row_comm,row_proc_size,mpi_err) |
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|
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call mpi_barrier(mpi_comm_world,mpi_err) |
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|
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allocate(ident_row_displs(row_proc_size)) |
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allocate(ident_row_counts(row_proc_size)) |
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|
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|
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call mpi_allgather(nlocal,1,mpi_integer,ident_row_counts,1,mpi_integer, & |
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row_comm,mpi_err) |
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if (mpi_err /= 0) then |
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if (present(status)) status = -1 |
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endif |
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|
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ident_row_displs(1) = 0 |
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do i = 2, row_proc_size |
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ident_row_displs(i) = ident_row_displs(i-1) + ident_row_counts(i-1) |
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enddo |
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|
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|
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call mpi_allgatherv(ident,nlocal,mpi_integer, & |
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ident_row,ident_row_counts,ident_row_displs,mpi_integer,row_comm,mpi_err) |
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if (mpi_err /= 0) then |
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if (present(status)) status = -1 |
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endif |
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|
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call mpi_allgatherv(tag_local,nlocal,mpi_integer, & |
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tag_row,ident_row_counts,ident_row_displs,mpi_integer,row_comm,mpi_err) |
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|
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if (mpi_err /= 0) then |
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if (present(status)) status = -1 |
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endif |
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|
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deallocate(ident_row_displs) |
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deallocate(ident_row_counts) |
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|
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!! do col idents |
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call mpi_comm_size(col_comm,column_proc_size,mpi_err) |
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|
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allocate(ident_column_displs(column_proc_size)) |
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allocate(ident_column_counts(column_proc_size)) |
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|
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call mpi_allgather(nlocal,1,mpi_integer,ident_column_counts,1,mpi_integer, & |
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col_comm,mpi_err) |
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if (mpi_err /= 0) then |
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if (present(status)) status = -1 |
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endif |
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|
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ident_column_displs(1) = 0 |
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do i = 2, column_proc_size |
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ident_column_displs(i) = ident_column_displs(i-1) + ident_column_counts(i-1) |
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enddo |
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|
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call mpi_allgatherv(ident,nlocal,mpi_integer, & |
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ident_col,ident_column_counts,ident_column_displs,mpi_integer,col_comm,mpi_err) |
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if (mpi_err /= 0) then |
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if (present(status)) status = -1 |
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endif |
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|
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call mpi_allgatherv(tag_local,nlocal,mpi_integer, & |
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tag_col,ident_column_counts,ident_column_displs,mpi_integer,col_comm,mpi_err) |
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if (mpi_err /= 0) then |
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if (present(status)) status = -1 |
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endif |
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|
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|
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deallocate(ident_column_displs) |
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deallocate(ident_column_counts) |
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|
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|
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end subroutine mpi_handle_atypes |
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|
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|
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!! initalizes a gather scatter plan |
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subroutine plan_gather_scatter( local_number, & |
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orig_comm, this_plan) |
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|
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type (gs_plan), intent(out) :: this_plan |
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integer, intent(in) :: local_number |
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integer, intent(in) :: orig_comm |
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integer :: sizeof_int |
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integer :: ierror |
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integer :: comm |
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integer :: me |
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integer :: comm_procs |
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integer :: i,junk |
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integer :: number_of_particles |
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|
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|
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|
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number_of_particles = 0 |
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call mpi_comm_dup(orig_comm,comm,mpi_err) |
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call mpi_comm_rank(comm,me,mpi_err) |
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call mpi_comm_size(comm,comm_procs,mpi_err) |
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|
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sizeof_int = selected_int_kind(4) |
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|
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allocate (this_plan%counts(0:comm_procs-1),STAT=ierror) |
| 334 |
if (ierror /= 0) then |
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|
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end if |
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|
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allocate (this_plan%displs(0:comm_procs-1),STAT=ierror) |
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if (ierror /= 0) then |
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|
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end if |
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|
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|
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call mpi_allgather(local_number,1,mpi_integer,this_plan%counts, & |
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1,mpi_integer,comm,mpi_err) |
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|
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|
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!! figure out the total number of particles in this plan |
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number_of_particles = sum(this_plan%counts) |
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|
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|
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!initialize plan |
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this_plan%displs(0) = 0 |
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do i = 1, comm_procs - 1,1 |
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this_plan%displs(i) = this_plan%displs(i-1) + this_plan%counts(i-1) |
| 356 |
end do |
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|
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|
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this_plan%me = me |
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this_plan%nprocs = comm_procs |
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this_plan%full_size = number_of_particles |
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this_plan%comm = comm |
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this_plan%n_datum = local_number |
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|
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end subroutine plan_gather_scatter |
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|
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subroutine unplan_gather_scatter(this_plan) |
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|
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type (gs_plan), intent(inout) :: this_plan |
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|
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call mpi_comm_free(this_plan%comm,mpi_err) |
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|
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deallocate(this_plan%counts) |
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deallocate(this_plan%displs) |
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|
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end subroutine unplan_gather_scatter |
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|
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subroutine gather_integer( sbuffer, rbuffer, this_plan, status) |
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|
| 380 |
type (gs_plan), intent(in) :: this_plan |
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integer, dimension(:), intent(in) :: sbuffer |
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integer, dimension(:), intent(in) :: rbuffer |
| 383 |
integer :: noffset |
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integer, intent(out), optional :: status |
| 385 |
|
| 386 |
if (present(status)) status = 0 |
| 387 |
noffset = this_plan%displs(this_plan%me) |
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|
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call mpi_allgatherv(sbuffer,this_plan%n_datum, mpi_integer, & |
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rbuffer,this_plan%counts,this_plan%displs,mpi_integer, & |
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this_plan%comm, mpi_err) |
| 392 |
|
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if (mpi_err /= 0) then |
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if (present(status)) status = -1 |
| 395 |
endif |
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|
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end subroutine gather_double |
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|
| 399 |
subroutine gather_double( sbuffer, rbuffer, this_plan, status) |
| 400 |
|
| 401 |
type (gs_plan), intent(in) :: this_plan |
| 402 |
real( kind = DP ), dimension(:), intent(in) :: sbuffer |
| 403 |
real( kind = DP ), dimension(:), intent(in) :: rbuffer |
| 404 |
integer :: noffset |
| 405 |
integer, intent(out), optional :: status |
| 406 |
|
| 407 |
if (present(status)) status = 0 |
| 408 |
noffset = this_plan%displs(this_plan%me) |
| 409 |
|
| 410 |
call mpi_allgatherv(sbuffer,this_plan%n_datum, mpi_double_precision, & |
| 411 |
rbuffer,this_plan%counts,this_plan%displs,mpi_double_precision, & |
| 412 |
this_plan%comm, mpi_err) |
| 413 |
|
| 414 |
if (mpi_err /= 0) then |
| 415 |
if (present(status)) status = -1 |
| 416 |
endif |
| 417 |
|
| 418 |
end subroutine gather_double |
| 419 |
|
| 420 |
subroutine gather_double_dim( sbuffer, rbuffer, this_plan, status) |
| 421 |
|
| 422 |
type (gs_plan), intent(in) :: this_plan |
| 423 |
real( kind = DP ), dimension(:,:), intent(in) :: sbuffer |
| 424 |
real( kind = DP ), dimension(:,:), intent(in) :: rbuffer |
| 425 |
integer :: noffset,i,ierror |
| 426 |
integer, intent(out), optional :: status |
| 427 |
|
| 428 |
external mpi_allgatherv |
| 429 |
|
| 430 |
if (present(status)) status = 0 |
| 431 |
|
| 432 |
! noffset = this_plan%displs(this_plan%me) |
| 433 |
|
| 434 |
call mpi_allgatherv(sbuffer,this_plan%n_datum, mpi_double_precision, & |
| 435 |
rbuffer,this_plan%counts,this_plan%displs,mpi_double_precision, & |
| 436 |
this_plan%comm, mpi_err) |
| 437 |
|
| 438 |
if (mpi_err /= 0) then |
| 439 |
if (present(status)) status = -1 |
| 440 |
endif |
| 441 |
|
| 442 |
end subroutine gather_double_dim |
| 443 |
|
| 444 |
subroutine scatter_double( sbuffer, rbuffer, this_plan, status) |
| 445 |
|
| 446 |
type (gs_plan), intent(in) :: this_plan |
| 447 |
real( kind = DP ), dimension(:), intent(in) :: sbuffer |
| 448 |
real( kind = DP ), dimension(:), intent(in) :: rbuffer |
| 449 |
integer, intent(out), optional :: status |
| 450 |
external mpi_reduce_scatter |
| 451 |
|
| 452 |
if (present(status)) status = 0 |
| 453 |
|
| 454 |
call mpi_reduce_scatter(sbuffer,rbuffer, this_plan%counts, & |
| 455 |
mpi_double_precision, MPI_SUM, this_plan%comm, mpi_err) |
| 456 |
|
| 457 |
if (mpi_err /= 0) then |
| 458 |
if (present(status)) status = -1 |
| 459 |
endif |
| 460 |
|
| 461 |
end subroutine scatter_double |
| 462 |
|
| 463 |
subroutine scatter_double_dim( sbuffer, rbuffer, this_plan, status) |
| 464 |
|
| 465 |
type (gs_plan), intent(in) :: this_plan |
| 466 |
real( kind = DP ), dimension(:,:), intent(in) :: sbuffer |
| 467 |
real( kind = DP ), dimension(:,:), intent(in) :: rbuffer |
| 468 |
integer, intent(out), optional :: status |
| 469 |
external mpi_reduce_scatter |
| 470 |
|
| 471 |
if (present(status)) status = 0 |
| 472 |
call mpi_reduce_scatter(sbuffer,rbuffer, this_plan%counts, & |
| 473 |
mpi_double_precision, MPI_SUM, this_plan%comm, mpi_err) |
| 474 |
|
| 475 |
if (mpi_err /= 0) then |
| 476 |
if (present(status)) status = -1 |
| 477 |
endif |
| 478 |
|
| 479 |
end subroutine scatter_double_dim |
| 480 |
|
| 481 |
|
| 482 |
#endif |
| 483 |
end module mpi_module |
| 484 |
|
