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       data restyp /
 253      &'DD','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS','DGL',
 254      & 'DSG','DGN','DSN','DTH',
 255      &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
 256      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
 257      &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',
 258      &'AIB','ABU','D'/
 259       data onelet /
 260      &'z','z','z','z','z','p','k','r','h','d','e','n','q','s','t','g',
 261      &'a','y','w','v','l','i','f','m','c','x',
 262      &'C','M','F','I','L','V','W','Y','A','G','T',
 263      &'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/
 264       data potname /'LJ','LJK','BP','GB','GBV'/
 265       data ename /
 266      &   "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
 267      &   "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
 268      &   "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB","EVDWPP",
 269      &   "EVDW2_14","ESTR","ESCCOR","EDIHC","EVDW_T","ELIPTRAN",
 270      &   "EAFM","ETHETC"/
 271       data wname /
 272      &   "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
 273      &   "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
 274      &   "WHPB","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC",
 275      &   "WLIPTRAN","WAFM","WTHETC"/
 276       data ww0 /1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,
 277      &    1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,1.0d0,
 278      &    0.0d0,0.0,0.0d0,0.0d0,0.0d0/
 279       data nprint_ene /22/
 280       data print_order /1,2,3,18,11,12,13,14,4,5,6,7,8,9,10,19,
 281      &  16,15,17,20,21,24,22,23/
 282       end
 283 c---------------------------------------------------------------------------
 284       subroutine init_int_table
 285       implicit real*8 (a-h,o-z)
 286       include 'DIMENSIONS'
 287       include 'DIMENSIONS.ZSCOPT'
 288 #ifdef MPI
 289       include 'mpif.h'
 290 #endif
 291 #ifdef MP
 292       include 'COMMON.INFO'
 293 #endif
 294       include 'COMMON.CHAIN'
 295       include 'COMMON.INTERACT'
 296       include 'COMMON.LOCAL'
 297       include 'COMMON.SBRIDGE'
 298       include 'COMMON.IOUNITS'
 299       logical scheck,lprint
 300 #ifdef MPL
 301       integer my_sc_int(0:max_fg_Procs-1),my_sc_intt(0:max_fg_Procs),
 302      & my_ele_int(0:max_fg_Procs-1),my_ele_intt(0:max_fg_Procs)
 303 C... Determine the numbers of start and end SC-SC interaction
 304 C... to deal with by current processor.
 305       lprint=.false.
 306       if (lprint)
 307      &write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
 308       n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
 309       MyRank=MyID-(MyGroup-1)*fgProcs
 310       call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
 311       if (lprint)
 312      &  write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 313      &  ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,
 314      &  ' my_sc_inde',my_sc_inde
 315       ind_sctint=0
 316       iatsc_s=0
 317       iatsc_e=0
 318 #endif
 319       lprint=.false.
 320       do i=1,maxres
 321         nint_gr(i)=0
 322         nscp_gr(i)=0
 323         do j=1,maxint_gr
 324           istart(i,1)=0
 325           iend(i,1)=0
 326           ielstart(i)=0
 327           ielend(i)=0
 328           iscpstart(i,1)=0
 329           iscpend(i,1)=0
 330         enddo
 331       enddo
 332       ind_scint=0
 333       ind_scint_old=0
 334 cd    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
 335 cd   &   (ihpb(i),jhpb(i),i=1,nss)
 336       do i=nnt,nct-1
 337         scheck=.false.
 338         if (dyn_ss) goto 10
 339         do ii=1,nss
 340           if (ihpb(ii).eq.i+nres) then
 341             scheck=.true.
 342             jj=jhpb(ii)-nres
 343             goto 10
 344           endif
 345         enddo
 346    10   continue
 347 cd      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
 348         if (scheck) then
 349           if (jj.eq.i+1) then
 350 #ifdef MPL
 351             write (iout,*) 'jj=i+1'
 352             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 353      & iatsc_s,iatsc_e,i+2,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
 354 #else
 355             nint_gr(i)=1
 356             istart(i,1)=i+2
 357             iend(i,1)=nct
 358 #endif
 359           else if (jj.eq.nct) then
 360 #ifdef MPL
 361             write (iout,*) 'jj=nct'
 362             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 363      &  iatsc_s,iatsc_e,i+1,nct-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 364 #else
 365             nint_gr(i)=1
 366             istart(i,1)=i+1
 367             iend(i,1)=nct-1
 368 #endif
 369           else
 370 #ifdef MPL
 371             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 372      & iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 373             ii=nint_gr(i)+1
 374             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 375      & iatsc_s,iatsc_e,jj+1,nct,nint_gr(i),istart(i,ii),iend(i,ii),*12)
 376 #else
 377             nint_gr(i)=2
 378             istart(i,1)=i+1
 379             iend(i,1)=jj-1
 380             istart(i,2)=jj+1
 381             iend(i,2)=nct
 382 #endif
 383           endif
 384         else
 385 #ifdef MPL
 386           call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 387      &    iatsc_s,iatsc_e,i+1,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
 388 #else
 389           nint_gr(i)=1
 390           istart(i,1)=i+1
 391           iend(i,1)=nct
 392           ind_scint=int_scint+nct-i
 393 #endif
 394         endif
 395 #ifdef MPL
 396         ind_scint_old=ind_scint
 397 #endif
 398       enddo
 399    12 continue
 400 #ifndef MPL
 401       iatsc_s=nnt
 402       iatsc_e=nct-1
 403 #endif
 404 #ifdef MPL
 405       if (lprint) then
 406         write (iout,*) 'Processor',MyID,' Group',MyGroup
 407         write (iout,*) 'iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
 408       endif
 409 #endif
 410       if (lprint) then
 411       write (iout,'(a)') 'Interaction array:'
 412       do i=iatsc_s,iatsc_e
 413         write (iout,'(i3,2(2x,2i3))')
 414      & i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
 415       enddo
 416       endif
 417       ispp=2
 418 #ifdef MPL
 419 C Now partition the electrostatic-interaction array
 420       npept=nct-nnt
 421       nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
 422       call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
 423       if (lprint)
 424      & write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 425      &  ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,
 426      &               ' my_ele_inde',my_ele_inde
 427       iatel_s=0
 428       iatel_e=0
 429       ind_eleint=0
 430       ind_eleint_old=0
 431       do i=nnt,nct-3
 432         ijunk=0
 433         call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,
 434      &    iatel_s,iatel_e,i+ispp,nct-1,ijunk,ielstart(i),ielend(i),*13)
 435       enddo ! i
 436    13 continue
 437 #else
 438       iatel_s=nnt
 439       iatel_e=nct-3
 440       do i=iatel_s,iatel_e
 441         ielstart(i)=i+2
 442         ielend(i)=nct-1
 443       enddo
 444 #endif
 445       if (lprint) then
 446         write (iout,'(a)') 'Electrostatic interaction array:'
 447         do i=iatel_s,iatel_e
 448           write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
 449         enddo
 450       endif ! lprint
 451 c     iscp=3
 452       iscp=2
 453 C Partition the SC-p interaction array
 454 #ifdef MPL
 455       nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
 456       call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
 457       if (lprint)
 458      & write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 459      &  ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,
 460      &               ' my_scp_inde',my_scp_inde
 461       iatscp_s=0
 462       iatscp_e=0
 463       ind_scpint=0
 464       ind_scpint_old=0
 465       do i=nnt,nct-1
 466         if (i.lt.nnt+iscp) then
 467 cd        write (iout,*) 'i.le.nnt+iscp'
 468           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 469      &      iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,1),
 470      &      iscpend(i,1),*14)
 471         else if (i.gt.nct-iscp) then
 472 cd        write (iout,*) 'i.gt.nct-iscp'
 473           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 474      &      iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
 475      &      iscpend(i,1),*14)
 476         else
 477           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 478      &      iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
 479      &      iscpend(i,1),*14)
 480           ii=nscp_gr(i)+1
 481           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 482      &      iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,ii),
 483      &      iscpend(i,ii),*14)
 484         endif
 485       enddo ! i
 486    14 continue
 487 #else
 488       iatscp_s=nnt
 489       iatscp_e=nct-1
 490       do i=nnt,nct-1
 491         if (i.lt.nnt+iscp) then
 492           nscp_gr(i)=1
 493           iscpstart(i,1)=i+iscp
 494           iscpend(i,1)=nct
 495         elseif (i.gt.nct-iscp) then
 496           nscp_gr(i)=1
 497           iscpstart(i,1)=nnt
 498           iscpend(i,1)=i-iscp
 499         else
 500           nscp_gr(i)=2
 501           iscpstart(i,1)=nnt
 502           iscpend(i,1)=i-iscp
 503           iscpstart(i,2)=i+iscp
 504           iscpend(i,2)=nct
 505         endif
 506       enddo ! i
 507 #endif
 508       if (lprint) then
 509         write (iout,'(a)') 'SC-p interaction array:'
 510         do i=iatscp_s,iatscp_e
 511           write (iout,'(i3,2(2x,2i3))')
 512      &         i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
 513         enddo
 514       endif ! lprint
 515 C Partition local interactions
 516 #ifdef MPL
 517       call int_bounds(nres-2,loc_start,loc_end)
 518       loc_start=loc_start+1
 519       loc_end=loc_end+1
 520       call int_bounds(nres-2,ithet_start,ithet_end)
 521       ithet_start=ithet_start+2
 522       ithet_end=ithet_end+2
 523       call int_bounds(nct-nnt-2,iphi_start,iphi_end)
 524       iphi_start=iphi_start+nnt+2
 525       iphi_end=iphi_end+nnt+2
 526       call int_bounds(nres-3,itau_start,itau_end)
 527       itau_start=itau_start+3
 528       itau_end=itau_end+3
 529       if (lprint) then
 530         write (iout,*) 'Processor:',MyID,
 531      & ' loc_start',loc_start,' loc_end',loc_end,
 532      & ' ithet_start',ithet_start,' ithet_end',ithet_end,
 533      & ' iphi_start',iphi_start,' iphi_end',iphi_end
 534         write (*,*) 'Processor:',MyID,
 535      & ' loc_start',loc_start,' loc_end',loc_end,
 536      & ' ithet_start',ithet_start,' ithet_end',ithet_end,
 537      & ' iphi_start',iphi_start,' iphi_end',iphi_end
 538       endif
 539       if (fgprocs.gt.1 .and. MyID.eq.BossID) then
 540         write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',
 541      & nele_int_tot,' electrostatic and ',nscp_int_tot,
 542      & ' SC-p interactions','were distributed among',fgprocs,
 543      & ' fine-grain processors.'
 544       endif
 545 #else
 546       loc_start=2
 547       loc_end=nres-1
 548       ithet_start=3
 549       ithet_end=nres
 550       iphi_start=nnt+3
 551       iphi_end=nct
 552       itau_start=4
 553       itau_end=nres
 554 #endif
 555       return
 556       end
 557 c---------------------------------------------------------------------------
 558       subroutine int_partition(int_index,lower_index,upper_index,atom,
 559      & at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
 560       implicit real*8 (a-h,o-z)
 561       include 'DIMENSIONS'
 562       include 'COMMON.IOUNITS'
 563       integer int_index,lower_index,upper_index,atom,at_start,at_end,
 564      & first_atom,last_atom,int_gr,jat_start,jat_end
 565       logical lprn
 566       lprn=.false.
 567       if (lprn) write (iout,*) 'int_index=',int_index
 568       int_index_old=int_index
 569       int_index=int_index+last_atom-first_atom+1
 570       if (lprn)
 571      &   write (iout,*) 'int_index=',int_index,
 572      &               ' int_index_old',int_index_old,
 573      &               ' lower_index=',lower_index,
 574      &               ' upper_index=',upper_index,
 575      &               ' atom=',atom,' first_atom=',first_atom,
 576      &               ' last_atom=',last_atom
 577       if (int_index.ge.lower_index) then
 578         int_gr=int_gr+1
 579         if (at_start.eq.0) then
 580           at_start=atom
 581           jat_start=first_atom-1+lower_index-int_index_old
 582         else
 583           jat_start=first_atom
 584         endif
 585         if (lprn) write (iout,*) 'jat_start',jat_start
 586         if (int_index.ge.upper_index) then
 587           at_end=atom
 588           jat_end=first_atom-1+upper_index-int_index_old
 589           return1
 590         else
 591           jat_end=last_atom
 592         endif
 593         if (lprn) write (iout,*) 'jat_end',jat_end
 594       endif
 595       return
 596       end
 597 c------------------------------------------------------------------------------
 598       subroutine hpb_partition
 599       implicit real*8 (a-h,o-z)
 600       include 'DIMENSIONS'
 601       include 'COMMON.SBRIDGE'
 602       include 'COMMON.IOUNITS'
 603 #ifdef MPL
 604       include 'COMMON.INFO'
 605       call int_bounds(nhpb,link_start,link_end)
 606 #else
 607       link_start=1
 608       link_end=nhpb
 609 #endif
 610 cd    write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 611 cd   &  ' nhpb',nhpb,' link_start=',link_start,
 612 cd   &  ' link_end',link_end
 613       return
 614       end