source/wham/work_partition.F90

   1       module work_part
   2 !------------------------------------------------------------------------------
   3       use io_units
   4       use MPI_data
   5       use wham_data
   6       implicit none
   7 #ifdef MPI
   8 !------------------------------------------------------------------------------
   9 !
  10 !
  11 !-----------------------------------------------------------------------------
  12       contains
  13 !-----------------------------------------------------------------------------
  14 #ifdef CLUSTER
  15       subroutine work_partition(lprint,ncon_work)
  16 #else
  17       subroutine work_partition(islice,lprint)
  18 #endif
  19 ! Split the conformations between processors
  20 !      implicit none
  21 !      include "DIMENSIONS"
  22 !      include "DIMENSIONS.ZSCOPT"
  23 !      include "DIMENSIONS.FREE"
  24       include "mpif.h"
  25 !      include "COMMON.IOUNITS"
  26 !      include "COMMON.MPI"
  27 !      include "COMMON.PROT"
  28       integer :: islice,ncon_work
  29       integer :: n,chunk,i,j,ii,remainder
  30 !el      integer :: kolor
  31       integer :: key,ierror,errcode
  32       logical :: lprint
  33 !
  34 ! Divide conformations between processors; the first and
  35 ! the last conformation to handle by ith processor is stored in
  36 ! indstart(i) and indend(i), respectively.
  37 !
  38 !el MPI_data
  39       if (.not. allocated(indstart)) allocate(indstart(0:nprocs))
  40       if (.not. allocated(indend)) allocate(indend(0:nprocs))
  41       if (.not. allocated(idispl)) allocate(idispl(0:nprocs))
  42       if (.not. allocated(scount)) allocate(scount(0:nprocs))
  43 ! First try to assign equal number of conformations to each processor.
  44 !
  45 #ifdef CLUSTER
  46         n=ncon_work
  47         write (iout,*) "n=",n," nprocs=",nprocs
  48         nprocs1=nprocs
  49 #else
  50         n=ntot(islice)
  51         write (iout,*) "n=",n
  52 #endif
  53         indstart(0)=1
  54         chunk = N/nprocs1
  55         scount(0) = chunk
  56 write(iout,*)"chunk",chunk,scount(0)
  57 flush(iout)
  58 !        print *,"i",0," indstart",indstart(0)," scount",&
  59 !          scount(0)
  60         do i=1,nprocs1-1
  61           indstart(i)=chunk+indstart(i-1)
  62           scount(i)=scount(i-1)
  63 !          print *,"i",i," indstart",indstart(i)," scount",
  64 !     &     scount(i)
  65         enddo
  66 !
  67 ! Determine how many conformations remained yet unassigned.
  68 !
  69         remainder=N-(indstart(nprocs1-1) &
  70           +scount(nprocs1-1)-1)
  71 !        print *,"remainder",remainder
  72 !
  73 ! Assign the remainder conformations to consecutive processors, starting
  74 ! from the lowest rank; this continues until the list is exhausted.
  75 !
  76         if (remainder .gt. 0) then
  77           do i=1,remainder
  78             scount(i-1) = scount(i-1) + 1
  79             indstart(i) = indstart(i) + i
  80           enddo
  81           do i=remainder+1,nprocs1-1
  82             indstart(i) = indstart(i) + remainder
  83           enddo
  84         endif
  85
  86         indstart(nprocs1)=N+1
  87         scount(nprocs1)=0
  88
  89         do i=0,NProcs1
  90           indend(i)=indstart(i)+scount(i)-1
  91           idispl(i)=indstart(i)-1
  92         enddo
  93
  94         N=0
  95         do i=0,Nprocs1-1
  96           N=N+indend(i)-indstart(i)+1
  97         enddo
  98
  99 !        print *,"N",n," NTOT",ntot(islice)
 100 #ifdef CLUSTER
 101         if (N.ne.ncon_work) then
 102           write (iout,*) "!!! Checksum error on processor",me,&
 103             n,ncon_work
 104 #else
 105         if (N.ne.ntot(islice)) then
 106           write (iout,*) "!!! Checksum error on processor",me,&
 107            " slice",islice
 108 #endif
 109           call flush(iout)
 110           call MPI_Abort( MPI_COMM_WORLD, Ierror, Errcode )
 111         endif
 112
 113       if (lprint) then
 114         write (iout,*) "Partition of work between processors"
 115           do i=0,nprocs1-1
 116             write (iout,'(a,i5,a,i7,a,i7,a,i7)') &
 117               "Processor",i," indstart",indstart(i),&
 118               " indend",indend(i)," count",scount(i)
 119           enddo
 120       endif
 121       return
 122       end subroutine work_partition
 123 #endif
 124 !----------------------------------------------------------------------------
 125       end module work_part
 126 !-----------------------------------------------------------------------------
 127 !-----------------------------------------------------------------------------