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