source/wham/src-M/initialize_p.F

   1       subroutine initialize
   2 C
   3 C Define constants and zero out tables.
   4 C
   5       implicit real*8 (a-h,o-z)
   6       include 'DIMENSIONS'
   7       include 'DIMENSIONS.ZSCOPT'
   8 #ifdef MPI
   9       include 'mpif.h'
  10 #endif
  11       include 'COMMON.IOUNITS'
  12       include 'COMMON.CHAIN'
  13       include 'COMMON.INTERACT'
  14       include 'COMMON.GEO'
  15       include 'COMMON.LOCAL'
  16       include 'COMMON.TORSION'
  17       include 'COMMON.FFIELD'
  18       include 'COMMON.SBRIDGE'
  19       include 'COMMON.MINIM'
  20       include 'COMMON.DERIV'
  21       include "COMMON.WEIGHTS"
  22       include "COMMON.NAMES"
  23       include "COMMON.TIME1"
  24 C
  25 C The following is just to define auxiliary variables used in angle conversion
  26 C
  27       pi=4.0D0*datan(1.0D0)
  28       dwapi=2.0D0*pi
  29       dwapi3=dwapi/3.0D0
  30       pipol=0.5D0*pi
  31       deg2rad=pi/180.0D0
  32       rad2deg=1.0D0/deg2rad
  33       angmin=10.0D0*deg2rad
  34 C
  35 C Define I/O units.
  36 C
  37       inp=    1
  38       iout=   2
  39       ipdbin= 3
  40       ipdb=   7
  41       imol2=  4
  42       igeom=  8
  43       intin=  9
  44       ithep= 11
  45       irotam=12
  46       itorp= 13
  47       itordp= 23
  48       ielep= 14
  49       isidep=15
  50       isidep1=22
  51       iscpp=25
  52       icbase=16
  53       ifourier=20
  54       istat= 17
  55       ientin=18
  56       ientout=19
  57       ibond=28
  58       isccor=29
  59 C
  60 C WHAM files
  61 C
  62       ihist=30
  63       iweight=31
  64       izsc=32
  65 C Lipidic input file for parameters range 60-79
  66       iliptranpar=60
  67 C
  68 C Set default weights of the energy terms.
  69 C
  70       wlong=1.0D0
  71       welec=1.0D0
  72       wtor =1.0D0
  73       wang =1.0D0
  74       wscloc=1.0D0
  75       wstrain=1.0D0
  76 C
  77 C Zero out tables.
  78 C
  79       ndih_constr=0
  80       do i=1,maxres2
  81         do j=1,3
  82           c(j,i)=0.0D0
  83           dc(j,i)=0.0D0
  84         enddo
  85       enddo
  86       do i=1,maxres
  87         do j=1,3
  88           xloc(j,i)=0.0D0
  89         enddo
  90       enddo
  91       do i=1,ntyp
  92         do j=1,ntyp
  93           aa_lip(i,j)=0.0D0
  94           bb_lip(i,j)=0.0D0
  95           aa_aq(i,j)=0.0D0
  96           bb_aq(i,j)=0.0D0
  97           augm(i,j)=0.0D0
  98           sigma(i,j)=0.0D0
  99           r0(i,j)=0.0D0
 100           chi(i,j)=0.0D0
 101         enddo
 102         do j=1,2
 103           bad(i,j)=0.0D0
 104         enddo
 105         chip(i)=0.0D0
 106         alp(i)=0.0D0
 107         sigma0(i)=0.0D0
 108         sigii(i)=0.0D0
 109         rr0(i)=0.0D0
 110         a0thet(i)=0.0D0
 111         do j=1,2
 112          do ichir1=-1,1
 113           do ichir2=-1,1
 114           athet(j,i,ichir1,ichir2)=0.0D0
 115           bthet(j,i,ichir1,ichir2)=0.0D0
 116           enddo
 117          enddo
 118         enddo
 119         do j=0,3
 120           polthet(j,i)=0.0D0
 121         enddo
 122         do j=1,3
 123           gthet(j,i)=0.0D0
 124         enddo
 125         theta0(i)=0.0D0
 126         sig0(i)=0.0D0
 127         sigc0(i)=0.0D0
 128         do j=1,maxlob
 129           bsc(j,i)=0.0D0
 130           do k=1,3
 131             censc(k,j,i)=0.0D0
 132           enddo
 133           do k=1,3
 134             do l=1,3
 135               gaussc(l,k,j,i)=0.0D0
 136             enddo
 137           enddo
 138           nlob(i)=0
 139         enddo
 140       enddo
 141       nlob(ntyp1)=0
 142       dsc(ntyp1)=0.0D0
 143       do i=-maxtor,maxtor
 144         itortyp(i)=0
 145        do iblock=1,2
 146         do j=-maxtor,maxtor
 147           do k=1,maxterm
 148             v1(k,j,i,iblock)=0.0D0
 149             v2(k,j,i,iblock)=0.0D0
 150           enddo
 151         enddo
 152         enddo
 153       enddo
 154       do iblock=1,2
 155        do i=-maxtor,maxtor
 156         do j=-maxtor,maxtor
 157          do k=-maxtor,maxtor
 158           do l=1,maxtermd_1
 159             v1c(1,l,i,j,k,iblock)=0.0D0
 160             v1s(1,l,i,j,k,iblock)=0.0D0
 161             v1c(2,l,i,j,k,iblock)=0.0D0
 162             v1s(2,l,i,j,k,iblock)=0.0D0
 163           enddo !l
 164           do l=1,maxtermd_2
 165            do m=1,maxtermd_2
 166             v2c(m,l,i,j,k,iblock)=0.0D0
 167             v2s(m,l,i,j,k,iblock)=0.0D0
 168            enddo !m
 169           enddo !l
 170         enddo !k
 171        enddo !j
 172       enddo !i
 173       enddo !iblock
 174       do i=1,maxres
 175         itype(i)=0
 176         itel(i)=0
 177       enddo
 178 C Initialize the bridge arrays
 179       ns=0
 180       nss=0
 181       nhpb=0
 182       do i=1,maxss
 183         iss(i)=0
 184       enddo
 185       do i=1,maxdim
 186         dhpb(i)=0.0D0
 187       enddo
 188       do i=1,maxres
 189         ihpb(i)=0
 190         jhpb(i)=0
 191         dyn_ss_mask(i)=.false.
 192       enddo
 193 C
 194 C Initialize timing.
 195 C
 196       call set_timers
 197 C
 198 C Initialize variables used in minimization.
 199 C
 200 c     maxfun=5000
 201 c     maxit=2000
 202       maxfun=500
 203       maxit=200
 204       tolf=1.0D-2
 205       rtolf=5.0D-4
 206 C
 207 C Initialize the variables responsible for the mode of gradient storage.
 208 C
 209       nfl=0
 210       icg=1
 211       do i=1,14
 212         do j=1,14
 213           if (print_order(i).eq.j) then
 214             iw(print_order(i))=j
 215             goto 1121
 216           endif
 217         enddo
 218 1121    continue
 219       enddo
 220       calc_grad=.false.
 221 C Set timers and counters for the respective routines
 222       t_func = 0.0d0
 223       t_grad = 0.0d0
 224       t_fhel = 0.0d0
 225       t_fbet = 0.0d0
 226       t_ghel = 0.0d0
 227       t_gbet = 0.0d0
 228       t_viol = 0.0d0
 229       t_gviol = 0.0d0
 230       n_func = 0
 231       n_grad = 0
 232       n_fhel = 0
 233       n_fbet = 0
 234       n_ghel = 0
 235       n_gbet = 0
 236       n_viol = 0
 237       n_gviol = 0
 238       n_map = 0
 239 #ifndef SPLITELE
 240       nprint_ene=nprint_ene-1
 241 #endif
 242       return
 243       end
 244 c-------------------------------------------------------------------------
 245       block data nazwy
 246       implicit real*8 (a-h,o-z)
 247       include 'DIMENSIONS'
 248       include 'DIMENSIONS.ZSCOPT'
 249       include 'COMMON.NAMES'
 250       include 'COMMON.WEIGHTS'
 251       include 'COMMON.FFIELD'
 252       include 'COMMON.SHIELD'
 253       data restyp /
 254      &'DD','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS','DGL',
 255      & 'DSG','DGN','DSN','DTH',
 256      &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
 257      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
 258      &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',
 259      &'AIB','ABU','D'/
 260       data onelet /
 261      &'z','z','z','z','z','p','k','r','h','d','e','n','q','s','t','g',
 262      &'a','y','w','v','l','i','f','m','c','x',
 263      &'C','M','F','I','L','V','W','Y','A','G','T',
 264      &'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/
 265       data potname /'LJ','LJK','BP','GB','GBV'/
 266       data ename /
 267      &   "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
 268      &   "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
 269      &   "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB","EVDWPP",
 270      &   "EVDW2_14","ESTR","ESCCOR","EDIHC","EVDW_T","ELIPTRAN",
 271      &   "EAFM","ETHETC","EMPTY"/
 272       data wname /
 273      &   "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
 274      &   "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
 275      &   "WHPB","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC",
 276      &   "WLIPTRAN","WAFM","WTHETC","WSHIELD"/
 277       data ww0 /1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,
 278      &    1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,1.0d0,
 279      &    0.0d0,0.0,0.0d0,0.0d0,0.0d0,0.0d0/
 280       data nprint_ene /22/
 281       data print_order /1,2,3,18,11,12,13,14,4,5,6,7,8,9,10,19,
 282      &  16,15,17,20,21,24,22,23,1/
 283       end
 284 c---------------------------------------------------------------------------
 285       subroutine init_int_table
 286       implicit real*8 (a-h,o-z)
 287       include 'DIMENSIONS'
 288       include 'DIMENSIONS.ZSCOPT'
 289 #ifdef MPI
 290       include 'mpif.h'
 291 #endif
 292 #ifdef MP
 293       include 'COMMON.INFO'
 294 #endif
 295       include 'COMMON.CHAIN'
 296       include 'COMMON.INTERACT'
 297       include 'COMMON.LOCAL'
 298       include 'COMMON.SBRIDGE'
 299       include 'COMMON.IOUNITS'
 300       logical scheck,lprint
 301 #ifdef MPL
 302       integer my_sc_int(0:max_fg_Procs-1),my_sc_intt(0:max_fg_Procs),
 303      & my_ele_int(0:max_fg_Procs-1),my_ele_intt(0:max_fg_Procs)
 304 C... Determine the numbers of start and end SC-SC interaction
 305 C... to deal with by current processor.
 306       lprint=.false.
 307       if (lprint)
 308      &write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
 309       n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
 310       MyRank=MyID-(MyGroup-1)*fgProcs
 311       call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
 312       if (lprint)
 313      &  write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 314      &  ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,
 315      &  ' my_sc_inde',my_sc_inde
 316       ind_sctint=0
 317       iatsc_s=0
 318       iatsc_e=0
 319 #endif
 320       lprint=.false.
 321       do i=1,maxres
 322         nint_gr(i)=0
 323         nscp_gr(i)=0
 324         do j=1,maxint_gr
 325           istart(i,1)=0
 326           iend(i,1)=0
 327           ielstart(i)=0
 328           ielend(i)=0
 329           iscpstart(i,1)=0
 330           iscpend(i,1)=0
 331         enddo
 332       enddo
 333       ind_scint=0
 334       ind_scint_old=0
 335 cd    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
 336 cd   &   (ihpb(i),jhpb(i),i=1,nss)
 337       do i=nnt,nct-1
 338         scheck=.false.
 339         if (dyn_ss) goto 10
 340         do ii=1,nss
 341           if (ihpb(ii).eq.i+nres) then
 342             scheck=.true.
 343             jj=jhpb(ii)-nres
 344             goto 10
 345           endif
 346         enddo
 347    10   continue
 348 cd      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
 349         if (scheck) then
 350           if (jj.eq.i+1) then
 351 #ifdef MPL
 352             write (iout,*) 'jj=i+1'
 353             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 354      & iatsc_s,iatsc_e,i+2,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
 355 #else
 356             nint_gr(i)=1
 357             istart(i,1)=i+2
 358             iend(i,1)=nct
 359 #endif
 360           else if (jj.eq.nct) then
 361 #ifdef MPL
 362             write (iout,*) 'jj=nct'
 363             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 364      &  iatsc_s,iatsc_e,i+1,nct-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 365 #else
 366             nint_gr(i)=1
 367             istart(i,1)=i+1
 368             iend(i,1)=nct-1
 369 #endif
 370           else
 371 #ifdef MPL
 372             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 373      & iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 374             ii=nint_gr(i)+1
 375             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 376      & iatsc_s,iatsc_e,jj+1,nct,nint_gr(i),istart(i,ii),iend(i,ii),*12)
 377 #else
 378             nint_gr(i)=2
 379             istart(i,1)=i+1
 380             iend(i,1)=jj-1
 381             istart(i,2)=jj+1
 382             iend(i,2)=nct
 383 #endif
 384           endif
 385         else
 386 #ifdef MPL
 387           call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 388      &    iatsc_s,iatsc_e,i+1,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
 389 #else
 390           nint_gr(i)=1
 391           istart(i,1)=i+1
 392           iend(i,1)=nct
 393           ind_scint=int_scint+nct-i
 394 #endif
 395         endif
 396 #ifdef MPL
 397         ind_scint_old=ind_scint
 398 #endif
 399       enddo
 400    12 continue
 401 #ifndef MPL
 402       iatsc_s=nnt
 403       iatsc_e=nct-1
 404 #endif
 405 #ifdef MPL
 406       if (lprint) then
 407         write (iout,*) 'Processor',MyID,' Group',MyGroup
 408         write (iout,*) 'iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
 409       endif
 410 #endif
 411       if (lprint) then
 412       write (iout,'(a)') 'Interaction array:'
 413       do i=iatsc_s,iatsc_e
 414         write (iout,'(i3,2(2x,2i3))')
 415      & i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
 416       enddo
 417       endif
 418       ispp=2
 419 #ifdef MPL
 420 C Now partition the electrostatic-interaction array
 421       npept=nct-nnt
 422       nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
 423       call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
 424       if (lprint)
 425      & write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 426      &  ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,
 427      &               ' my_ele_inde',my_ele_inde
 428       iatel_s=0
 429       iatel_e=0
 430       ind_eleint=0
 431       ind_eleint_old=0
 432       do i=nnt,nct-3
 433         ijunk=0
 434         call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,
 435      &    iatel_s,iatel_e,i+ispp,nct-1,ijunk,ielstart(i),ielend(i),*13)
 436       enddo ! i
 437    13 continue
 438 #else
 439       iatel_s=nnt
 440       iatel_e=nct-3
 441       do i=iatel_s,iatel_e
 442         ielstart(i)=i+2
 443         ielend(i)=nct-1
 444       enddo
 445 #endif
 446       if (lprint) then
 447         write (iout,'(a)') 'Electrostatic interaction array:'
 448         do i=iatel_s,iatel_e
 449           write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
 450         enddo
 451       endif ! lprint
 452 c     iscp=3
 453       iscp=2
 454 C Partition the SC-p interaction array
 455 #ifdef MPL
 456       nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
 457       call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
 458       if (lprint)
 459      & write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 460      &  ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,
 461      &               ' my_scp_inde',my_scp_inde
 462       iatscp_s=0
 463       iatscp_e=0
 464       ind_scpint=0
 465       ind_scpint_old=0
 466       do i=nnt,nct-1
 467         if (i.lt.nnt+iscp) then
 468 cd        write (iout,*) 'i.le.nnt+iscp'
 469           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 470      &      iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,1),
 471      &      iscpend(i,1),*14)
 472         else if (i.gt.nct-iscp) then
 473 cd        write (iout,*) 'i.gt.nct-iscp'
 474           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 475      &      iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
 476      &      iscpend(i,1),*14)
 477         else
 478           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 479      &      iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
 480      &      iscpend(i,1),*14)
 481           ii=nscp_gr(i)+1
 482           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 483      &      iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,ii),
 484      &      iscpend(i,ii),*14)
 485         endif
 486       enddo ! i
 487    14 continue
 488 #else
 489       iatscp_s=nnt
 490       iatscp_e=nct-1
 491       do i=nnt,nct-1
 492         if (i.lt.nnt+iscp) then
 493           nscp_gr(i)=1
 494           iscpstart(i,1)=i+iscp
 495           iscpend(i,1)=nct
 496         elseif (i.gt.nct-iscp) then
 497           nscp_gr(i)=1
 498           iscpstart(i,1)=nnt
 499           iscpend(i,1)=i-iscp
 500         else
 501           nscp_gr(i)=2
 502           iscpstart(i,1)=nnt
 503           iscpend(i,1)=i-iscp
 504           iscpstart(i,2)=i+iscp
 505           iscpend(i,2)=nct
 506         endif
 507       enddo ! i
 508 #endif
 509       if (lprint) then
 510         write (iout,'(a)') 'SC-p interaction array:'
 511         do i=iatscp_s,iatscp_e
 512           write (iout,'(i3,2(2x,2i3))')
 513      &         i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
 514         enddo
 515       endif ! lprint
 516 C Partition local interactions
 517 #ifdef MPL
 518       call int_bounds(nres-2,loc_start,loc_end)
 519       loc_start=loc_start+1
 520       loc_end=loc_end+1
 521       call int_bounds(nres-2,ithet_start,ithet_end)
 522       ithet_start=ithet_start+2
 523       ithet_end=ithet_end+2
 524       call int_bounds(nct-nnt-2,iphi_start,iphi_end)
 525       iphi_start=iphi_start+nnt+2
 526       iphi_end=iphi_end+nnt+2
 527       call int_bounds(nres-3,itau_start,itau_end)
 528       itau_start=itau_start+3
 529       itau_end=itau_end+3
 530       if (lprint) then
 531         write (iout,*) 'Processor:',MyID,
 532      & ' loc_start',loc_start,' loc_end',loc_end,
 533      & ' ithet_start',ithet_start,' ithet_end',ithet_end,
 534      & ' iphi_start',iphi_start,' iphi_end',iphi_end
 535         write (*,*) 'Processor:',MyID,
 536      & ' loc_start',loc_start,' loc_end',loc_end,
 537      & ' ithet_start',ithet_start,' ithet_end',ithet_end,
 538      & ' iphi_start',iphi_start,' iphi_end',iphi_end
 539       endif
 540       if (fgprocs.gt.1 .and. MyID.eq.BossID) then
 541         write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',
 542      & nele_int_tot,' electrostatic and ',nscp_int_tot,
 543      & ' SC-p interactions','were distributed among',fgprocs,
 544      & ' fine-grain processors.'
 545       endif
 546 #else
 547       loc_start=2
 548       loc_end=nres-1
 549       ithet_start=3
 550       ithet_end=nres
 551       iphi_start=nnt+3
 552       iphi_end=nct
 553       itau_start=4
 554       itau_end=nres
 555 #endif
 556       return
 557       end
 558 c---------------------------------------------------------------------------
 559       subroutine int_partition(int_index,lower_index,upper_index,atom,
 560      & at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
 561       implicit real*8 (a-h,o-z)
 562       include 'DIMENSIONS'
 563       include 'COMMON.IOUNITS'
 564       integer int_index,lower_index,upper_index,atom,at_start,at_end,
 565      & first_atom,last_atom,int_gr,jat_start,jat_end
 566       logical lprn
 567       lprn=.false.
 568       if (lprn) write (iout,*) 'int_index=',int_index
 569       int_index_old=int_index
 570       int_index=int_index+last_atom-first_atom+1
 571       if (lprn)
 572      &   write (iout,*) 'int_index=',int_index,
 573      &               ' int_index_old',int_index_old,
 574      &               ' lower_index=',lower_index,
 575      &               ' upper_index=',upper_index,
 576      &               ' atom=',atom,' first_atom=',first_atom,
 577      &               ' last_atom=',last_atom
 578       if (int_index.ge.lower_index) then
 579         int_gr=int_gr+1
 580         if (at_start.eq.0) then
 581           at_start=atom
 582           jat_start=first_atom-1+lower_index-int_index_old
 583         else
 584           jat_start=first_atom
 585         endif
 586         if (lprn) write (iout,*) 'jat_start',jat_start
 587         if (int_index.ge.upper_index) then
 588           at_end=atom
 589           jat_end=first_atom-1+upper_index-int_index_old
 590           return1
 591         else
 592           jat_end=last_atom
 593         endif
 594         if (lprn) write (iout,*) 'jat_end',jat_end
 595       endif
 596       return
 597       end
 598 c------------------------------------------------------------------------------
 599       subroutine hpb_partition
 600       implicit real*8 (a-h,o-z)
 601       include 'DIMENSIONS'
 602       include 'COMMON.SBRIDGE'
 603       include 'COMMON.IOUNITS'
 604 #ifdef MPL
 605       include 'COMMON.INFO'
 606       call int_bounds(nhpb,link_start,link_end)
 607 #else
 608       link_start=1
 609       link_end=nhpb
 610 #endif
 611 cd    write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 612 cd   &  ' nhpb',nhpb,' link_start=',link_start,
 613 cd   &  ' link_end',link_end
 614       return
 615       end