source/wham/control_wham.F90

   1       module control_wham
   2 !-----------------------------------------------------------------------------
   3
   4       implicit none
   5 !-----------------------------------------------------------------------------
   6 !
   7 !
   8 !-----------------------------------------------------------------------------
   9       contains
  10 !-----------------------------------------------------------------------------
  11 ! initialize_p.F
  12 !-----------------------------------------------------------------------------
  13       subroutine init_int_table
  14 !      implicit real*8 (a-h,o-z)
  15 !      include 'DIMENSIONS'
  16 !      include 'DIMENSIONS.ZSCOPT'
  17 #ifdef MPI
  18       use MPI_data
  19       include 'mpif.h'
  20 #endif
  21 #ifdef MP
  22 !      include 'COMMON.INFO'
  23 #endif
  24 !      include 'COMMON.CHAIN'
  25 !      include 'COMMON.INTERACT'
  26 !      include 'COMMON.LOCAL'
  27 !      include 'COMMON.SBRIDGE'
  28 !      include 'COMMON.IOUNITS'
  29       logical :: scheck,lprint
  30 #ifdef MPI
  31       integer :: my_sc_int(0:nfgtasks-1),my_ele_int(0:nfgtasks-1)
  32       integer :: my_sc_intt(0:nfgtasks),my_ele_intt(0:nfgtasks)
  33
  34 !... Determine the numbers of start and end SC-SC interaction
  35 !... to deal with by current processor.
  36       lprint=.true.
  37       if (lprint) &
  38       write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
  39       n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
  40       MyRank=MyID-(MyGroup-1)*fgProcs
  41       call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
  42       if (lprint) &
  43         write (iout,*) 'Processor',MyID,' MyRank',MyRank,&
  44         ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,&
  45         ' my_sc_inde',my_sc_inde
  46       ind_sctint=0
  47       iatsc_s=0
  48       iatsc_e=0
  49 #endif
  50       lprint=.false.
  51 !      do i=1,maxres !el ?????????
  52       do i=1,nres
  53         nint_gr(i)=0
  54         nscp_gr(i)=0
  55         do j=1,maxint_gr
  56           istart(i,1)=0
  57           iend(i,1)=0
  58           ielstart(i)=0
  59           ielend(i)=0
  60           iscpstart(i,1)=0
  61           iscpend(i,1)=0
  62         enddo
  63       enddo
  64       ind_scint=0
  65       ind_scint_old=0
  66 !d    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
  67 !d   &   (ihpb(i),jhpb(i),i=1,nss)
  68       do i=nnt,nct-1
  69         scheck=.false.
  70         do ii=1,nss
  71           if (ihpb(ii).eq.i+nres) then
  72             scheck=.true.
  73             jj=jhpb(ii)-nres
  74             goto 10
  75           endif
  76         enddo
  77    10   continue
  78 !d      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
  79         if (scheck) then
  80           if (jj.eq.i+1) then
  81 #ifdef MPI
  82             write (iout,*) 'jj=i+1'
  83             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
  84        iatsc_s,iatsc_e,i+2,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
  85 #else
  86             nint_gr(i)=1
  87             istart(i,1)=i+2
  88             iend(i,1)=nct
  89 #endif
  90           else if (jj.eq.nct) then
  91 #ifdef MPI
  92             write (iout,*) 'jj=nct'
  93             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
  94         iatsc_s,iatsc_e,i+1,nct-1,nint_gr(i),istart(i,1),iend(i,1),*12)
  95 #else
  96             nint_gr(i)=1
  97             istart(i,1)=i+1
  98             iend(i,1)=nct-1
  99 #endif
 100           else
 101 #ifdef MPI
 102             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
 103        iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 104             ii=nint_gr(i)+1
 105             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
 106        iatsc_s,iatsc_e,jj+1,nct,nint_gr(i),istart(i,ii),iend(i,ii),*12)
 107 #else
 108             nint_gr(i)=2
 109             istart(i,1)=i+1
 110             iend(i,1)=jj-1
 111             istart(i,2)=jj+1
 112             iend(i,2)=nct
 113 #endif
 114           endif
 115         else
 116 #ifdef MPI
 117           call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
 118           iatsc_s,iatsc_e,i+1,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
 119 #else
 120           nint_gr(i)=1
 121           istart(i,1)=i+1
 122           iend(i,1)=nct
 123           ind_scint=int_scint+nct-i
 124 #endif
 125         endif
 126 #ifdef MPI
 127         ind_scint_old=ind_scint
 128 #endif
 129       enddo
 130    12 continue
 131 #ifndef MPI
 132       iatsc_s=nnt
 133       iatsc_e=nct-1
 134 #endif
 135 #ifdef MPI
 136       if (lprint) then
 137         write (iout,*) 'Processor',MyID,' Group',MyGroup
 138         write (iout,*) 'iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
 139       endif
 140 #endif
 141       if (lprint) then
 142       write (iout,'(a)') 'Interaction array:'
 143       do i=iatsc_s,iatsc_e
 144         write (iout,'(i3,2(2x,2i3))') &
 145        i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
 146       enddo
 147       endif
 148       ispp=2
 149 #ifdef MPI
 150 ! Now partition the electrostatic-interaction array
 151       npept=nct-nnt
 152       nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
 153       call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
 154       if (lprint) &
 155        write (iout,*) 'Processor',MyID,' MyRank',MyRank,&
 156         ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,&
 157                      ' my_ele_inde',my_ele_inde
 158       iatel_s=0
 159       iatel_e=0
 160       ind_eleint=0
 161       ind_eleint_old=0
 162       do i=nnt,nct-3
 163         ijunk=0
 164         call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,&
 165           iatel_s,iatel_e,i+ispp,nct-1,ijunk,ielstart(i),ielend(i),*13)
 166       enddo ! i
 167    13 continue
 168 #else
 169       iatel_s=nnt
 170       iatel_e=nct-3
 171       do i=iatel_s,iatel_e
 172         ielstart(i)=i+2
 173         ielend(i)=nct-1
 174       enddo
 175 #endif
 176       if (lprint) then
 177         write (iout,'(a)') 'Electrostatic interaction array:'
 178         do i=iatel_s,iatel_e
 179           write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
 180         enddo
 181       endif ! lprint
 182 !     iscp=3
 183       iscp=2
 184 ! Partition the SC-p interaction array
 185 #ifdef MPI
 186       nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
 187       call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
 188       if (lprint) &
 189        write (iout,*) 'Processor',MyID,' MyRank',MyRank,&
 190         ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,&
 191                      ' my_scp_inde',my_scp_inde
 192       iatscp_s=0
 193       iatscp_e=0
 194       ind_scpint=0
 195       ind_scpint_old=0
 196       do i=nnt,nct-1
 197         if (i.lt.nnt+iscp) then
 198 !d        write (iout,*) 'i.le.nnt+iscp'
 199           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
 200             iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,1),&
 201             iscpend(i,1),*14)
 202         else if (i.gt.nct-iscp) then
 203 !d        write (iout,*) 'i.gt.nct-iscp'
 204           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
 205             iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
 206             iscpend(i,1),*14)
 207         else
 208           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
 209             iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),&
 210             iscpend(i,1),*14)
 211           ii=nscp_gr(i)+1
 212           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
 213             iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,ii),&
 214             iscpend(i,ii),*14)
 215         endif
 216       enddo ! i
 217    14 continue
 218 #else
 219       iatscp_s=nnt
 220       iatscp_e=nct-1
 221       do i=nnt,nct-1
 222         if (i.lt.nnt+iscp) then
 223           nscp_gr(i)=1
 224           iscpstart(i,1)=i+iscp
 225           iscpend(i,1)=nct
 226         elseif (i.gt.nct-iscp) then
 227           nscp_gr(i)=1
 228           iscpstart(i,1)=nnt
 229           iscpend(i,1)=i-iscp
 230         else
 231           nscp_gr(i)=2
 232           iscpstart(i,1)=nnt
 233           iscpend(i,1)=i-iscp
 234           iscpstart(i,2)=i+iscp
 235           iscpend(i,2)=nct
 236         endif
 237       enddo ! i
 238 #endif
 239       if (lprint) then
 240         write (iout,'(a)') 'SC-p interaction array:'
 241         do i=iatscp_s,iatscp_e
 242           write (iout,'(i3,2(2x,2i3))') &
 243                i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
 244         enddo
 245       endif ! lprint
 246 ! Partition local interactions
 247 #ifdef MPI
 248       call int_bounds(nres-2,loc_start,loc_end)
 249       loc_start=loc_start+1
 250       loc_end=loc_end+1
 251       call int_bounds(nres-2,ithet_start,ithet_end)
 252       ithet_start=ithet_start+2
 253       ithet_end=ithet_end+2
 254       call int_bounds(nct-nnt-2,iphi_start,iphi_end)
 255       iphi_start=iphi_start+nnt+2
 256       iphi_end=iphi_end+nnt+2
 257       call int_bounds(nres-3,itau_start,itau_end)
 258       itau_start=itau_start+3
 259       itau_end=itau_end+3
 260       if (lprint) then
 261         write (iout,*) 'Processor:',MyID,&
 262        ' loc_start',loc_start,' loc_end',loc_end,&
 263        ' ithet_start',ithet_start,' ithet_end',ithet_end,&
 264        ' iphi_start',iphi_start,' iphi_end',iphi_end
 265         write (*,*) 'Processor:',MyID,&
 266        ' loc_start',loc_start,' loc_end',loc_end,&
 267        ' ithet_start',ithet_start,' ithet_end',ithet_end,&
 268        ' iphi_start',iphi_start,' iphi_end',iphi_end
 269       endif
 270       if (fgprocs.gt.1 .and. MyID.eq.BossID) then
 271        write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',&
 272        nele_int_tot,' electrostatic and ',nscp_int_tot,&
 273        ' SC-p interactions','were distributed among',fgprocs,&
 274        ' fine-grain processors.'
 275       endif
 276 #else
 277       loc_start=2
 278       loc_end=nres-1
 279       ithet_start=3
 280       ithet_end=nres
 281       iphi_start=nnt+3
 282       iphi_end=nct
 283       itau_start=4
 284       itau_end=nres
 285 #endif
 286       return
 287       end subroutine init_int_table
 288 !-----------------------------------------------------------------------------
 289 !-----------------------------------------------------------------------------
 290       end module control_wham