source/unres/src_MD-M/initialize_p.F

   1       block data
   2       implicit real*8 (a-h,o-z)
   3       include 'DIMENSIONS'
   4       include 'COMMON.MCM'
   5       include 'COMMON.MD'
   6       data MovTypID
   7      &  /'pool','chain regrow','multi-bond','phi','theta','side chain',
   8      &   'total'/
   9 c Conversion from poises to molecular unit and the gas constant
  10       data cPoise /2.9361d0/, Rb /0.001986d0/
  11       end
  12 c--------------------------------------------------------------------------
  13       subroutine initialize
  14 C
  15 C Define constants and zero out tables.
  16 C
  17       implicit real*8 (a-h,o-z)
  18       include 'DIMENSIONS'
  19 #ifdef MPI
  20       include 'mpif.h'
  21 #endif
  22 #ifndef ISNAN
  23       external proc_proc
  24 #ifdef WINPGI
  25 cMS$ATTRIBUTES C ::  proc_proc
  26 #endif
  27 #endif
  28       include 'COMMON.IOUNITS'
  29       include 'COMMON.CHAIN'
  30       include 'COMMON.INTERACT'
  31       include 'COMMON.GEO'
  32       include 'COMMON.LOCAL'
  33       include 'COMMON.TORSION'
  34       include 'COMMON.FFIELD'
  35       include 'COMMON.SBRIDGE'
  36       include 'COMMON.MCM'
  37       include 'COMMON.MINIM'
  38       include 'COMMON.DERIV'
  39       include 'COMMON.SPLITELE'
  40 c Common blocks from the diagonalization routines
  41       COMMON /IOFILE/ IR,IW,IP,IJK,IPK,IDAF,NAV,IODA(400)
  42       COMMON /MACHSW/ KDIAG,ICORFL,IXDR
  43       logical mask_r
  44 c      real*8 text1 /'initial_i'/
  45
  46       mask_r=.false.
  47 #ifndef ISNAN
  48 c NaNQ initialization
  49       i=-1
  50       rr=dacos(100.0d0)
  51 #ifdef WINPGI
  52       idumm=proc_proc(rr,i)
  53 #else
  54       call proc_proc(rr,i)
  55 #endif
  56 #endif
  57
  58       kdiag=0
  59       icorfl=0
  60       iw=2
  61 C
  62 C The following is just to define auxiliary variables used in angle conversion
  63 C
  64       pi=4.0D0*datan(1.0D0)
  65       dwapi=2.0D0*pi
  66       dwapi3=dwapi/3.0D0
  67       pipol=0.5D0*pi
  68       deg2rad=pi/180.0D0
  69       rad2deg=1.0D0/deg2rad
  70       angmin=10.0D0*deg2rad
  71 C
  72 C Define I/O units.
  73 C
  74       inp=    1
  75       iout=   2
  76       ipdbin= 3
  77       ipdb=   7
  78       icart = 30
  79       imol2=  4
  80       igeom=  8
  81       intin=  9
  82       ithep= 11
  83       irotam=12
  84       itorp= 13
  85       itordp= 23
  86       ielep= 14
  87       isidep=15
  88       iscpp=25
  89       icbase=16
  90       ifourier=20
  91       istat= 17
  92       irest1=55
  93       irest2=56
  94       iifrag=57
  95       ientin=18
  96       ientout=19
  97       ibond = 28
  98       isccor = 29
  99 crc for write_rmsbank1
 100       izs1=21
 101 cdr  include secondary structure prediction bias
 102       isecpred=27
 103 C
 104 C CSA I/O units (separated from others especially for Jooyoung)
 105 C
 106       icsa_rbank=30
 107       icsa_seed=31
 108       icsa_history=32
 109       icsa_bank=33
 110       icsa_bank1=34
 111       icsa_alpha=35
 112       icsa_alpha1=36
 113       icsa_bankt=37
 114       icsa_int=39
 115       icsa_bank_reminimized=38
 116       icsa_native_int=41
 117       icsa_in=40
 118 crc for ifc error 118
 119       icsa_pdb=42
 120 C
 121 C Set default weights of the energy terms.
 122 C
 123       wlong=1.0D0
 124       welec=1.0D0
 125       wtor =1.0D0
 126       wang =1.0D0
 127       wscloc=1.0D0
 128       wstrain=1.0D0
 129 C
 130 C Zero out tables.
 131 C
 132 c      print '(a,$)','Inside initialize'
 133 c      call memmon_print_usage()
 134       do i=1,maxres2
 135         do j=1,3
 136           c(j,i)=0.0D0
 137           dc(j,i)=0.0D0
 138         enddo
 139       enddo
 140       do i=1,maxres
 141         do j=1,3
 142           xloc(j,i)=0.0D0
 143         enddo
 144       enddo
 145       do i=1,ntyp
 146         do j=1,ntyp
 147           aa(i,j)=0.0D0
 148           bb(i,j)=0.0D0
 149           augm(i,j)=0.0D0
 150           sigma(i,j)=0.0D0
 151           r0(i,j)=0.0D0
 152           chi(i,j)=0.0D0
 153         enddo
 154         do j=1,2
 155           bad(i,j)=0.0D0
 156         enddo
 157         chip(i)=0.0D0
 158         alp(i)=0.0D0
 159         sigma0(i)=0.0D0
 160         sigii(i)=0.0D0
 161         rr0(i)=0.0D0
 162         a0thet(i)=0.0D0
 163         do j=1,2
 164           athet(j,i)=0.0D0
 165           bthet(j,i)=0.0D0
 166         enddo
 167         do j=0,3
 168           polthet(j,i)=0.0D0
 169         enddo
 170         do j=1,3
 171           gthet(j,i)=0.0D0
 172         enddo
 173         theta0(i)=0.0D0
 174         sig0(i)=0.0D0
 175         sigc0(i)=0.0D0
 176         do j=1,maxlob
 177           bsc(j,i)=0.0D0
 178           do k=1,3
 179             censc(k,j,i)=0.0D0
 180           enddo
 181           do k=1,3
 182             do l=1,3
 183               gaussc(l,k,j,i)=0.0D0
 184             enddo
 185           enddo
 186           nlob(i)=0
 187         enddo
 188       enddo
 189       nlob(ntyp1)=0
 190       dsc(ntyp1)=0.0D0
 191       do i=1,maxtor
 192         itortyp(i)=0
 193         do j=1,maxtor
 194           do k=1,maxterm
 195             v1(k,j,i)=0.0D0
 196             v2(k,j,i)=0.0D0
 197           enddo
 198         enddo
 199       enddo
 200       do i=1,maxres
 201         itype(i)=0
 202         itel(i)=0
 203       enddo
 204 C Initialize the bridge arrays
 205       ns=0
 206       nss=0
 207       nhpb=0
 208       do i=1,maxss
 209         iss(i)=0
 210       enddo
 211       do i=1,maxdim
 212         dhpb(i)=0.0D0
 213       enddo
 214       do i=1,maxres
 215         ihpb(i)=0
 216         jhpb(i)=0
 217       enddo
 218 C
 219 C Initialize timing.
 220 C
 221       call set_timers
 222 C
 223 C Initialize variables used in minimization.
 224 C
 225 c     maxfun=5000
 226 c     maxit=2000
 227       maxfun=500
 228       maxit=200
 229       tolf=1.0D-2
 230       rtolf=5.0D-4
 231 C
 232 C Initialize the variables responsible for the mode of gradient storage.
 233 C
 234       nfl=0
 235       icg=1
 236 C
 237 C Initialize constants used to split the energy into long- and short-range
 238 C components
 239 C
 240       r_cut=2.0d0
 241       rlamb=0.3d0
 242 #ifndef SPLITELE
 243       nprint_ene=nprint_ene-1
 244 #endif
 245       return
 246       end
 247 c-------------------------------------------------------------------------
 248       block data nazwy
 249       implicit real*8 (a-h,o-z)
 250       include 'DIMENSIONS'
 251       include 'COMMON.NAMES'
 252       include 'COMMON.FFIELD'
 253       data restyp /
 254      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
 255      &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
 256       data onelet /
 257      &'C','M','F','I','L','V','W','Y','A','G','T',
 258      &'S','Q','N','E','D','H','R','K','P','X'/
 259       data potname /'LJ','LJK','BP','GB','GBV'/
 260       data ename /
 261      &   "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
 262      &   "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
 263      &   "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB ","EVDWPP ",
 264      &   "ESTR ","EVDW2_14 ","UCONST ", "      ","ESCCOR"/
 265       data wname /
 266      &   "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
 267      &   "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
 268      &   "WSTRAIN","WVDWPP","WBOND","SCAL14","     ","    ","WSCCOR"/
 269       data nprint_ene /20/
 270       data print_order/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16,
 271      & 21,0/
 272       end
 273 c---------------------------------------------------------------------------
 274       subroutine init_int_table
 275       implicit real*8 (a-h,o-z)
 276       include 'DIMENSIONS'
 277 #ifdef MPI
 278       include 'mpif.h'
 279       integer blocklengths(15),displs(15)
 280 #endif
 281       include 'COMMON.CONTROL'
 282       include 'COMMON.SETUP'
 283       include 'COMMON.CHAIN'
 284       include 'COMMON.INTERACT'
 285       include 'COMMON.LOCAL'
 286       include 'COMMON.SBRIDGE'
 287       include 'COMMON.TORCNSTR'
 288       include 'COMMON.IOUNITS'
 289       include 'COMMON.DERIV'
 290       include 'COMMON.CONTACTS'
 291       common /przechowalnia/ iturn3_start_all(0:MaxProcs),
 292      & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
 293      & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
 294      & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
 295      & ielend_all(maxres,0:MaxProcs-1),
 296      & ntask_cont_from_all(0:max_fg_procs-1),
 297      & itask_cont_from_all(0:max_fg_procs-1,0:max_fg_procs-1),
 298      & ntask_cont_to_all(0:max_fg_procs-1),
 299      & itask_cont_to_all(0:max_fg_procs-1,0:max_fg_procs-1)
 300       integer FG_GROUP,CONT_FROM_GROUP,CONT_TO_GROUP
 301       logical scheck,lprint,flag
 302 #ifdef MPI
 303       integer my_sc_int(0:max_fg_Procs-1),my_sc_intt(0:max_fg_Procs),
 304      & my_ele_int(0:max_fg_Procs-1),my_ele_intt(0:max_fg_Procs)
 305 C... Determine the numbers of start and end SC-SC interaction
 306 C... to deal with by current processor.
 307       do i=0,nfgtasks-1
 308         itask_cont_from(i)=fg_rank
 309         itask_cont_to(i)=fg_rank
 310       enddo
 311       lprint=.false.
 312       if (lprint)
 313      &write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
 314       n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
 315       call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
 316       if (lprint)
 317      &  write (iout,*) 'Processor',fg_rank,' CG group',kolor,
 318      &  ' absolute rank',MyRank,
 319      &  ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,
 320      &  ' my_sc_inde',my_sc_inde
 321       ind_sctint=0
 322       iatsc_s=0
 323       iatsc_e=0
 324 #endif
 325 c      lprint=.false.
 326       do i=1,maxres
 327         nint_gr(i)=0
 328         nscp_gr(i)=0
 329         do j=1,maxint_gr
 330           istart(i,1)=0
 331           iend(i,1)=0
 332           ielstart(i)=0
 333           ielend(i)=0
 334           iscpstart(i,1)=0
 335           iscpend(i,1)=0
 336         enddo
 337       enddo
 338       ind_scint=0
 339       ind_scint_old=0
 340 cd    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
 341 cd   &   (ihpb(i),jhpb(i),i=1,nss)
 342       do i=nnt,nct-1
 343         scheck=.false.
 344         do ii=1,nss
 345           if (ihpb(ii).eq.i+nres) then
 346             scheck=.true.
 347             jj=jhpb(ii)-nres
 348             goto 10
 349           endif
 350         enddo
 351    10   continue
 352 cd      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
 353         if (scheck) then
 354           if (jj.eq.i+1) then
 355 #ifdef MPI
 356 c            write (iout,*) 'jj=i+1'
 357             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 358      & iatsc_s,iatsc_e,i+2,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
 359 #else
 360             nint_gr(i)=1
 361             istart(i,1)=i+2
 362             iend(i,1)=nct
 363 #endif
 364           else if (jj.eq.nct) then
 365 #ifdef MPI
 366 c            write (iout,*) 'jj=nct'
 367             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 368      &  iatsc_s,iatsc_e,i+1,nct-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 369 #else
 370             nint_gr(i)=1
 371             istart(i,1)=i+1
 372             iend(i,1)=nct-1
 373 #endif
 374           else
 375 #ifdef MPI
 376             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 377      & iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 378             ii=nint_gr(i)+1
 379             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 380      & iatsc_s,iatsc_e,jj+1,nct,nint_gr(i),istart(i,ii),iend(i,ii),*12)
 381 #else
 382             nint_gr(i)=2
 383             istart(i,1)=i+1
 384             iend(i,1)=jj-1
 385             istart(i,2)=jj+1
 386             iend(i,2)=nct
 387 #endif
 388           endif
 389         else
 390 #ifdef MPI
 391           call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 392      &    iatsc_s,iatsc_e,i+1,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
 393 #else
 394           nint_gr(i)=1
 395           istart(i,1)=i+1
 396           iend(i,1)=nct
 397           ind_scint=ind_scint+nct-i
 398 #endif
 399         endif
 400 #ifdef MPI
 401         ind_scint_old=ind_scint
 402 #endif
 403       enddo
 404    12 continue
 405 #ifndef MPI
 406       iatsc_s=nnt
 407       iatsc_e=nct-1
 408 #endif
 409 #ifdef MPI
 410       if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,
 411      &   ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
 412 #endif
 413       if (lprint) then
 414       write (iout,'(a)') 'Interaction array:'
 415       do i=iatsc_s,iatsc_e
 416         write (iout,'(i3,2(2x,2i3))')
 417      & i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
 418       enddo
 419       endif
 420       ispp=4
 421 #ifdef MPI
 422 C Now partition the electrostatic-interaction array
 423       npept=nct-nnt
 424       nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
 425       call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
 426       if (lprint)
 427      & write (*,*) 'Processor',fg_rank,' CG group',kolor,
 428      &  ' absolute rank',MyRank,
 429      &  ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,
 430      &               ' my_ele_inde',my_ele_inde
 431       iatel_s=0
 432       iatel_e=0
 433       ind_eleint=0
 434       ind_eleint_old=0
 435       do i=nnt,nct-3
 436         ijunk=0
 437         call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,
 438      &    iatel_s,iatel_e,i+ispp,nct-1,ijunk,ielstart(i),ielend(i),*13)
 439       enddo ! i
 440    13 continue
 441       if (iatel_s.eq.0) iatel_s=1
 442       nele_int_tot_vdw=(npept-2)*(npept-2+1)/2
 443 c      write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
 444       call int_bounds(nele_int_tot_vdw,my_ele_inds_vdw,my_ele_inde_vdw)
 445 c      write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
 446 c     & " my_ele_inde_vdw",my_ele_inde_vdw
 447       ind_eleint_vdw=0
 448       ind_eleint_vdw_old=0
 449       iatel_s_vdw=0
 450       iatel_e_vdw=0
 451       do i=nnt,nct-3
 452         ijunk=0
 453         call int_partition(ind_eleint_vdw,my_ele_inds_vdw,
 454      &    my_ele_inde_vdw,i,
 455      &    iatel_s_vdw,iatel_e_vdw,i+2,nct-1,ijunk,ielstart_vdw(i),
 456      &    ielend_vdw(i),*15)
 457 c        write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
 458 c     &   " ielend_vdw",ielend_vdw(i)
 459       enddo ! i
 460       if (iatel_s_vdw.eq.0) iatel_s_vdw=1
 461    15 continue
 462 #else
 463       iatel_s=nnt
 464       iatel_e=nct-5
 465       do i=iatel_s,iatel_e
 466         ielstart(i)=i+4
 467         ielend(i)=nct-1
 468       enddo
 469       iatel_s_vdw=nnt
 470       iatel_e_vdw=nct-3
 471       do i=iatel_s_vdw,iatel_e_vdw
 472         ielstart_vdw(i)=i+2
 473         ielend_vdw(i)=nct-1
 474       enddo
 475 #endif
 476       if (lprint) then
 477         write (*,'(a)') 'Processor',fg_rank,' CG group',kolor,
 478      &  ' absolute rank',MyRank
 479         write (iout,*) 'Electrostatic interaction array:'
 480         do i=iatel_s,iatel_e
 481           write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
 482         enddo
 483       endif ! lprint
 484 c     iscp=3
 485       iscp=2
 486 C Partition the SC-p interaction array
 487 #ifdef MPI
 488       nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
 489       call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
 490       if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,
 491      &  ' absolute rank',myrank,
 492      &  ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,
 493      &               ' my_scp_inde',my_scp_inde
 494       iatscp_s=0
 495       iatscp_e=0
 496       ind_scpint=0
 497       ind_scpint_old=0
 498       do i=nnt,nct-1
 499         if (i.lt.nnt+iscp) then
 500 cd        write (iout,*) 'i.le.nnt+iscp'
 501           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 502      &      iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,1),
 503      &      iscpend(i,1),*14)
 504         else if (i.gt.nct-iscp) then
 505 cd        write (iout,*) 'i.gt.nct-iscp'
 506           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 507      &      iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
 508      &      iscpend(i,1),*14)
 509         else
 510           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 511      &      iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
 512      &      iscpend(i,1),*14)
 513           ii=nscp_gr(i)+1
 514           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 515      &      iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,ii),
 516      &      iscpend(i,ii),*14)
 517         endif
 518       enddo ! i
 519    14 continue
 520 #else
 521       iatscp_s=nnt
 522       iatscp_e=nct-1
 523       do i=nnt,nct-1
 524         if (i.lt.nnt+iscp) then
 525           nscp_gr(i)=1
 526           iscpstart(i,1)=i+iscp
 527           iscpend(i,1)=nct
 528         elseif (i.gt.nct-iscp) then
 529           nscp_gr(i)=1
 530           iscpstart(i,1)=nnt
 531           iscpend(i,1)=i-iscp
 532         else
 533           nscp_gr(i)=2
 534           iscpstart(i,1)=nnt
 535           iscpend(i,1)=i-iscp
 536           iscpstart(i,2)=i+iscp
 537           iscpend(i,2)=nct
 538         endif
 539       enddo ! i
 540 #endif
 541       if (lprint) then
 542         write (iout,'(a)') 'SC-p interaction array:'
 543         do i=iatscp_s,iatscp_e
 544           write (iout,'(i3,2(2x,2i3))')
 545      &         i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
 546         enddo
 547       endif ! lprint
 548 C Partition local interactions
 549 #ifdef MPI
 550       call int_bounds(nres-2,loc_start,loc_end)
 551       loc_start=loc_start+1
 552       loc_end=loc_end+1
 553       call int_bounds(nres-2,ithet_start,ithet_end)
 554       ithet_start=ithet_start+2
 555       ithet_end=ithet_end+2
 556       call int_bounds(nct-nnt-2,iturn3_start,iturn3_end)
 557       iturn3_start=iturn3_start+nnt
 558       iphi_start=iturn3_start+2
 559       iturn3_end=iturn3_end+nnt
 560       iphi_end=iturn3_end+2
 561       iturn3_start=iturn3_start-1
 562       iturn3_end=iturn3_end-1
 563       call int_bounds(nres-3,iphi1_start,iphi1_end)
 564       iphi1_start=iphi1_start+3
 565       iphi1_end=iphi1_end+3
 566       call int_bounds(nct-nnt-3,iturn4_start,iturn4_end)
 567       iturn4_start=iturn4_start+nnt
 568       iphid_start=iturn4_start+2
 569       iturn4_end=iturn4_end+nnt
 570       iphid_end=iturn4_end+2
 571       iturn4_start=iturn4_start-1
 572       iturn4_end=iturn4_end-1
 573       call int_bounds(nres-2,ibond_start,ibond_end)
 574       ibond_start=ibond_start+1
 575       ibond_end=ibond_end+1
 576       call int_bounds(nct-nnt,ibondp_start,ibondp_end)
 577       ibondp_start=ibondp_start+nnt
 578       ibondp_end=ibondp_end+nnt
 579       call int_bounds1(nres-1,ivec_start,ivec_end)
 580 c      print *,"Processor",myrank,fg_rank,fg_rank1,
 581 c     &  " ivec_start",ivec_start," ivec_end",ivec_end
 582       iset_start=loc_start+2
 583       iset_end=loc_end+2
 584       if (ndih_constr.eq.0) then
 585         idihconstr_start=1
 586         idihconstr_end=0
 587       else
 588         call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
 589       endif
 590 c      nsumgrad=(nres-nnt)*(nres-nnt+1)/2
 591 c      nlen=nres-nnt+1
 592       nsumgrad=(nres-nnt)*(nres-nnt+1)/2
 593       nlen=nres-nnt+1
 594       call int_bounds(nsumgrad,ngrad_start,ngrad_end)
 595       igrad_start=((2*nlen+1)
 596      &    -sqrt(float((2*nlen-1)**2-8*(ngrad_start-1))))/2
 597       jgrad_start(igrad_start)=
 598      &    ngrad_start-(2*nlen-igrad_start)*(igrad_start-1)/2
 599      &    +igrad_start
 600       jgrad_end(igrad_start)=nres
 601       igrad_end=((2*nlen+1)
 602      &    -sqrt(float((2*nlen-1)**2-8*(ngrad_end-1))))/2
 603       if (igrad_end.gt.igrad_start) jgrad_start(igrad_end)=igrad_end+1
 604       jgrad_end(igrad_end)=ngrad_end-(2*nlen-igrad_end)*(igrad_end-1)/2
 605      &    +igrad_end
 606       do i=igrad_start+1,igrad_end-1
 607         jgrad_start(i)=i+1
 608         jgrad_end(i)=nres
 609       enddo
 610       if (lprint) then
 611         write (*,*) 'Processor:',fg_rank,' CG group',kolor,
 612      & ' absolute rank',myrank,
 613      & ' loc_start',loc_start,' loc_end',loc_end,
 614      & ' ithet_start',ithet_start,' ithet_end',ithet_end,
 615      & ' iphi_start',iphi_start,' iphi_end',iphi_end,
 616      & ' iphid_start',iphid_start,' iphid_end',iphid_end,
 617      & ' ibond_start',ibond_start,' ibond_end',ibond_end,
 618      & ' ibondp_start',ibondp_start,' ibondp_end',ibondp_end,
 619      & ' iturn3_start',iturn3_start,' iturn3_end',iturn3_end,
 620      & ' iturn4_start',iturn4_start,' iturn4_end',iturn4_end,
 621      & ' ivec_start',ivec_start,' ivec_end',ivec_end,
 622      & ' iset_start',iset_start,' iset_end',iset_end,
 623      & ' idihconstr_start',idihconstr_start,' idihconstr_end',
 624      &   idihconstr_end
 625        write (*,*) 'Processor:',fg_rank,myrank,' igrad_start',
 626      &   igrad_start,' igrad_end',igrad_end,' ngrad_start',ngrad_start,
 627      &   ' ngrad_end',ngrad_end
 628        do i=igrad_start,igrad_end
 629          write(*,*) 'Processor:',fg_rank,myrank,i,
 630      &    jgrad_start(i),jgrad_end(i)
 631        enddo
 632       endif
 633       if (nfgtasks.gt.1) then
 634         call MPI_Allgather(ivec_start,1,MPI_INTEGER,ivec_displ(0),1,
 635      &    MPI_INTEGER,FG_COMM1,IERROR)
 636         iaux=ivec_end-ivec_start+1
 637         call MPI_Allgather(iaux,1,MPI_INTEGER,ivec_count(0),1,
 638      &    MPI_INTEGER,FG_COMM1,IERROR)
 639         call MPI_Allgather(iset_start-2,1,MPI_INTEGER,iset_displ(0),1,
 640      &    MPI_INTEGER,FG_COMM,IERROR)
 641         iaux=iset_end-iset_start+1
 642         call MPI_Allgather(iaux,1,MPI_INTEGER,iset_count(0),1,
 643      &    MPI_INTEGER,FG_COMM,IERROR)
 644         call MPI_Allgather(ibond_start,1,MPI_INTEGER,ibond_displ(0),1,
 645      &    MPI_INTEGER,FG_COMM,IERROR)
 646         iaux=ibond_end-ibond_start+1
 647         call MPI_Allgather(iaux,1,MPI_INTEGER,ibond_count(0),1,
 648      &    MPI_INTEGER,FG_COMM,IERROR)
 649         call MPI_Allgather(ithet_start,1,MPI_INTEGER,ithet_displ(0),1,
 650      &    MPI_INTEGER,FG_COMM,IERROR)
 651         iaux=ithet_end-ithet_start+1
 652         call MPI_Allgather(iaux,1,MPI_INTEGER,ithet_count(0),1,
 653      &    MPI_INTEGER,FG_COMM,IERROR)
 654         call MPI_Allgather(iphi_start,1,MPI_INTEGER,iphi_displ(0),1,
 655      &    MPI_INTEGER,FG_COMM,IERROR)
 656         iaux=iphi_end-iphi_start+1
 657         call MPI_Allgather(iaux,1,MPI_INTEGER,iphi_count(0),1,
 658      &    MPI_INTEGER,FG_COMM,IERROR)
 659         call MPI_Allgather(iphi1_start,1,MPI_INTEGER,iphi1_displ(0),1,
 660      &    MPI_INTEGER,FG_COMM,IERROR)
 661         iaux=iphi1_end-iphi1_start+1
 662         call MPI_Allgather(iaux,1,MPI_INTEGER,iphi1_count(0),1,
 663      &    MPI_INTEGER,FG_COMM,IERROR)
 664         do i=0,maxprocs-1
 665           do j=1,maxres
 666             ielstart_all(j,i)=0
 667             ielend_all(j,i)=0
 668           enddo
 669         enddo
 670         call MPI_Allgather(iturn3_start,1,MPI_INTEGER,
 671      &    iturn3_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
 672         call MPI_Allgather(iturn4_start,1,MPI_INTEGER,
 673      &    iturn4_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
 674         call MPI_Allgather(iturn3_end,1,MPI_INTEGER,
 675      &    iturn3_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
 676         call MPI_Allgather(iturn4_end,1,MPI_INTEGER,
 677      &    iturn4_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
 678         call MPI_Allgather(iatel_s,1,MPI_INTEGER,
 679      &    iatel_s_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
 680         call MPI_Allgather(iatel_e,1,MPI_INTEGER,
 681      &    iatel_e_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
 682         call MPI_Allgather(ielstart(1),maxres,MPI_INTEGER,
 683      &    ielstart_all(1,0),maxres,MPI_INTEGER,FG_COMM,IERROR)
 684         call MPI_Allgather(ielend(1),maxres,MPI_INTEGER,
 685      &    ielend_all(1,0),maxres,MPI_INTEGER,FG_COMM,IERROR)
 686         if (lprint) then
 687         write (iout,*) "iatel_s_all",(iatel_s_all(i),i=0,nfgtasks)
 688         write (iout,*) "iatel_e_all",(iatel_e_all(i),i=0,nfgtasks)
 689         write (iout,*) "iturn3_start_all",
 690      &    (iturn3_start_all(i),i=0,nfgtasks-1)
 691         write (iout,*) "iturn3_end_all",
 692      &    (iturn3_end_all(i),i=0,nfgtasks-1)
 693         write (iout,*) "iturn4_start_all",
 694      &    (iturn4_start_all(i),i=0,nfgtasks-1)
 695         write (iout,*) "iturn4_end_all",
 696      &    (iturn4_end_all(i),i=0,nfgtasks-1)
 697         write (iout,*) "The ielstart_all array"
 698         do i=nnt,nct
 699           write (iout,'(20i4)') i,(ielstart_all(i,j),j=0,nfgtasks-1)
 700         enddo
 701         write (iout,*) "The ielend_all array"
 702         do i=nnt,nct
 703           write (iout,'(20i4)') i,(ielend_all(i,j),j=0,nfgtasks-1)
 704         enddo
 705         call flush(iout)
 706         endif
 707         ntask_cont_from=0
 708         ntask_cont_to=0
 709         itask_cont_from(0)=fg_rank
 710         itask_cont_to(0)=fg_rank
 711         flag=.false.
 712         do ii=iturn3_start,iturn3_end
 713           call add_int(ii,ii+2,iturn3_sent(1,ii),
 714      &                 ntask_cont_to,itask_cont_to,flag)
 715         enddo
 716         do ii=iturn4_start,iturn4_end
 717           call add_int(ii,ii+3,iturn4_sent(1,ii),
 718      &                 ntask_cont_to,itask_cont_to,flag)
 719         enddo
 720         do ii=iturn3_start,iturn3_end
 721           call add_int_from(ii,ii+2,ntask_cont_from,itask_cont_from)
 722         enddo
 723         do ii=iturn4_start,iturn4_end
 724           call add_int_from(ii,ii+3,ntask_cont_from,itask_cont_from)
 725         enddo
 726         if (lprint) then
 727         write (iout,*) "After turn3 ntask_cont_from",ntask_cont_from,
 728      &   " ntask_cont_to",ntask_cont_to
 729         write (iout,*) "itask_cont_from",
 730      &    (itask_cont_from(i),i=1,ntask_cont_from)
 731         write (iout,*) "itask_cont_to",
 732      &    (itask_cont_to(i),i=1,ntask_cont_to)
 733         call flush(iout)
 734         endif
 735 c        write (iout,*) "Loop forward"
 736 c        call flush(iout)
 737         do i=iatel_s,iatel_e
 738 c          write (iout,*) "from loop i=",i
 739 c          call flush(iout)
 740           do j=ielstart(i),ielend(i)
 741             call add_int_from(i,j,ntask_cont_from,itask_cont_from)
 742           enddo
 743         enddo
 744 c        write (iout,*) "Loop backward iatel_e-1",iatel_e-1,
 745 c     &     " iatel_e",iatel_e
 746 c        call flush(iout)
 747         nat_sent=0
 748         do i=iatel_s,iatel_e
 749 c          write (iout,*) "i",i," ielstart",ielstart(i),
 750 c     &      " ielend",ielend(i)
 751 c          call flush(iout)
 752           flag=.false.
 753           do j=ielstart(i),ielend(i)
 754             call add_int(i,j,iint_sent(1,j,nat_sent+1),ntask_cont_to,
 755      &                   itask_cont_to,flag)
 756           enddo
 757           if (flag) then
 758             nat_sent=nat_sent+1
 759             iat_sent(nat_sent)=i
 760           endif
 761         enddo
 762         if (lprint) then
 763         write (iout,*)"After longrange ntask_cont_from",ntask_cont_from,
 764      &   " ntask_cont_to",ntask_cont_to
 765         write (iout,*) "itask_cont_from",
 766      &    (itask_cont_from(i),i=1,ntask_cont_from)
 767         write (iout,*) "itask_cont_to",
 768      &    (itask_cont_to(i),i=1,ntask_cont_to)
 769         call flush(iout)
 770         write (iout,*) "iint_sent"
 771         do i=1,nat_sent
 772           ii=iat_sent(i)
 773           write (iout,'(20i4)') ii,(j,(iint_sent(k,j,i),k=1,4),
 774      &      j=ielstart(ii),ielend(ii))
 775         enddo
 776         write (iout,*) "iturn3_sent iturn3_start",iturn3_start,
 777      &    " iturn3_end",iturn3_end
 778         write (iout,'(20i4)') (i,(iturn3_sent(j,i),j=1,4),
 779      &      i=iturn3_start,iturn3_end)
 780         write (iout,*) "iturn4_sent iturn4_start",iturn4_start,
 781      &    " iturn4_end",iturn4_end
 782         write (iout,'(20i4)') (i,(iturn4_sent(j,i),j=1,4),
 783      &      i=iturn4_start,iturn4_end)
 784         call flush(iout)
 785         endif
 786         call MPI_Gather(ntask_cont_from,1,MPI_INTEGER,
 787      &   ntask_cont_from_all,1,MPI_INTEGER,king,FG_COMM,IERR)
 788 c        write (iout,*) "Gather ntask_cont_from ended"
 789 c        call flush(iout)
 790         call MPI_Gather(itask_cont_from(0),max_fg_procs,MPI_INTEGER,
 791      &   itask_cont_from_all(0,0),max_fg_procs,MPI_INTEGER,king,
 792      &   FG_COMM,IERR)
 793 c        write (iout,*) "Gather itask_cont_from ended"
 794 c        call flush(iout)
 795         call MPI_Gather(ntask_cont_to,1,MPI_INTEGER,ntask_cont_to_all,
 796      &   1,MPI_INTEGER,king,FG_COMM,IERR)
 797 c        write (iout,*) "Gather ntask_cont_to ended"
 798 c        call flush(iout)
 799         call MPI_Gather(itask_cont_to,max_fg_procs,MPI_INTEGER,
 800      &   itask_cont_to_all,max_fg_procs,MPI_INTEGER,king,FG_COMM,IERR)
 801 c        write (iout,*) "Gather itask_cont_to ended"
 802 c        call flush(iout)
 803         if (fg_rank.eq.king) then
 804           write (iout,*)"Contact receive task map (proc, #tasks, tasks)"
 805           do i=0,nfgtasks-1
 806             write (iout,'(20i4)') i,ntask_cont_from_all(i),
 807      &       (itask_cont_from_all(j,i),j=1,ntask_cont_from_all(i))
 808           enddo
 809           write (iout,*)
 810           call flush(iout)
 811           write (iout,*) "Contact send task map (proc, #tasks, tasks)"
 812           do i=0,nfgtasks-1
 813             write (iout,'(20i4)') i,ntask_cont_to_all(i),
 814      &       (itask_cont_to_all(j,i),j=1,ntask_cont_to_all(i))
 815           enddo
 816           write (iout,*)
 817           call flush(iout)
 818 C Check if every send will have a matching receive
 819           ncheck_to=0
 820           ncheck_from=0
 821           do i=0,nfgtasks-1
 822             ncheck_to=ncheck_to+ntask_cont_to_all(i)
 823             ncheck_from=ncheck_from+ntask_cont_from_all(i)
 824           enddo
 825           write (iout,*) "Control sums",ncheck_from,ncheck_to
 826           if (ncheck_from.ne.ncheck_to) then
 827             write (iout,*) "Error: #receive differs from #send."
 828             write (iout,*) "Terminating program...!"
 829             call flush(iout)
 830             flag=.false.
 831           else
 832             flag=.true.
 833             do i=0,nfgtasks-1
 834               do j=1,ntask_cont_to_all(i)
 835                 ii=itask_cont_to_all(j,i)
 836                 do k=1,ntask_cont_from_all(ii)
 837                   if (itask_cont_from_all(k,ii).eq.i) then
 838                     if(lprint)write(iout,*)"Matching send/receive",i,ii
 839                     exit
 840                   endif
 841                 enddo
 842                 if (k.eq.ntask_cont_from_all(ii)+1) then
 843                   flag=.false.
 844                   write (iout,*) "Error: send by",j," to",ii,
 845      &            " would have no matching receive"
 846                 endif
 847               enddo
 848             enddo
 849           endif
 850           if (.not.flag) then
 851             write (iout,*) "Unmatched sends; terminating program"
 852             call flush(iout)
 853           endif
 854         endif
 855         call MPI_Bcast(flag,1,MPI_LOGICAL,king,FG_COMM,IERROR)
 856 c        write (iout,*) "flag broadcast ended flag=",flag
 857 c        call flush(iout)
 858         if (.not.flag) then
 859           call MPI_Finalize(IERROR)
 860           stop "Error in INIT_INT_TABLE: unmatched send/receive."
 861         endif
 862         call MPI_Comm_group(FG_COMM,fg_group,IERR)
 863 c        write (iout,*) "MPI_Comm_group ended"
 864 c        call flush(iout)
 865         call MPI_Group_incl(fg_group,ntask_cont_from+1,
 866      &    itask_cont_from(0),CONT_FROM_GROUP,IERR)
 867         call MPI_Group_incl(fg_group,ntask_cont_to+1,itask_cont_to(0),
 868      &    CONT_TO_GROUP,IERR)
 869         do i=1,nat_sent
 870           ii=iat_sent(i)
 871           iaux=4*(ielend(ii)-ielstart(ii)+1)
 872           call MPI_Group_translate_ranks(fg_group,iaux,
 873      &      iint_sent(1,ielstart(ii),i),CONT_TO_GROUP,
 874      &      iint_sent_local(1,ielstart(ii),i),IERR )
 875 c          write (iout,*) "Ranks translated i=",i
 876 c          call flush(iout)
 877         enddo
 878         iaux=4*(iturn3_end-iturn3_start+1)
 879         call MPI_Group_translate_ranks(fg_group,iaux,
 880      &      iturn3_sent(1,iturn3_start),CONT_TO_GROUP,
 881      &      iturn3_sent_local(1,iturn3_start),IERR)
 882         iaux=4*(iturn4_end-iturn4_start+1)
 883         call MPI_Group_translate_ranks(fg_group,iaux,
 884      &      iturn4_sent(1,iturn4_start),CONT_TO_GROUP,
 885      &      iturn4_sent_local(1,iturn4_start),IERR)
 886         if (lprint) then
 887         write (iout,*) "iint_sent_local"
 888         do i=1,nat_sent
 889           ii=iat_sent(i)
 890           write (iout,'(20i4)') ii,(j,(iint_sent_local(k,j,i),k=1,4),
 891      &      j=ielstart(ii),ielend(ii))
 892           call flush(iout)
 893         enddo
 894         write (iout,*) "iturn3_sent_local iturn3_start",iturn3_start,
 895      &    " iturn3_end",iturn3_end
 896         write (iout,'(20i4)') (i,(iturn3_sent_local(j,i),j=1,4),
 897      &      i=iturn3_start,iturn3_end)
 898         write (iout,*) "iturn4_sent_local iturn4_start",iturn4_start,
 899      &    " iturn4_end",iturn4_end
 900         write (iout,'(20i4)') (i,(iturn4_sent_local(j,i),j=1,4),
 901      &      i=iturn4_start,iturn4_end)
 902         call flush(iout)
 903         endif
 904         call MPI_Group_free(fg_group,ierr)
 905         call MPI_Group_free(cont_from_group,ierr)
 906         call MPI_Group_free(cont_to_group,ierr)
 907         call MPI_Type_contiguous(3,MPI_DOUBLE_PRECISION,MPI_UYZ,IERROR)
 908         call MPI_Type_commit(MPI_UYZ,IERROR)
 909         call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD,
 910      &    IERROR)
 911         call MPI_Type_commit(MPI_UYZGRAD,IERROR)
 912         call MPI_Type_contiguous(2,MPI_DOUBLE_PRECISION,MPI_MU,IERROR)
 913         call MPI_Type_commit(MPI_MU,IERROR)
 914         call MPI_Type_contiguous(4,MPI_DOUBLE_PRECISION,MPI_MAT1,IERROR)
 915         call MPI_Type_commit(MPI_MAT1,IERROR)
 916         call MPI_Type_contiguous(8,MPI_DOUBLE_PRECISION,MPI_MAT2,IERROR)
 917         call MPI_Type_commit(MPI_MAT2,IERROR)
 918         call MPI_Type_contiguous(6,MPI_DOUBLE_PRECISION,MPI_THET,IERROR)
 919         call MPI_Type_commit(MPI_THET,IERROR)
 920         call MPI_Type_contiguous(9,MPI_DOUBLE_PRECISION,MPI_GAM,IERROR)
 921         call MPI_Type_commit(MPI_GAM,IERROR)
 922 #ifndef MATGATHER
 923 c 9/22/08 Derived types to send matrices which appear in correlation terms
 924         do i=0,nfgtasks-1
 925           if (ivec_count(i).eq.ivec_count(0)) then
 926             lentyp(i)=0
 927           else
 928             lentyp(i)=1
 929           endif
 930         enddo
 931         do ind_typ=lentyp(0),lentyp(nfgtasks-1)
 932         if (ind_typ.eq.0) then
 933           ichunk=ivec_count(0)
 934         else
 935           ichunk=ivec_count(1)
 936         endif
 937 c        do i=1,4
 938 c          blocklengths(i)=4
 939 c        enddo
 940 c        displs(1)=0
 941 c        do i=2,4
 942 c          displs(i)=displs(i-1)+blocklengths(i-1)*maxres
 943 c        enddo
 944 c        do i=1,4
 945 c          blocklengths(i)=blocklengths(i)*ichunk
 946 c        enddo
 947 c        write (iout,*) "blocklengths and displs"
 948 c        do i=1,4
 949 c          write (iout,*) i,blocklengths(i),displs(i)
 950 c        enddo
 951 c        call flush(iout)
 952 c        call MPI_Type_indexed(4,blocklengths(1),displs(1),
 953 c     &    MPI_DOUBLE_PRECISION,MPI_ROTAT1(ind_typ),IERROR)
 954 c        call MPI_Type_commit(MPI_ROTAT1(ind_typ),IERROR)
 955 c        write (iout,*) "MPI_ROTAT1",MPI_ROTAT1
 956 c        do i=1,4
 957 c          blocklengths(i)=2
 958 c        enddo
 959 c        displs(1)=0
 960 c        do i=2,4
 961 c          displs(i)=displs(i-1)+blocklengths(i-1)*maxres
 962 c        enddo
 963 c        do i=1,4
 964 c          blocklengths(i)=blocklengths(i)*ichunk
 965 c        enddo
 966 c        write (iout,*) "blocklengths and displs"
 967 c        do i=1,4
 968 c          write (iout,*) i,blocklengths(i),displs(i)
 969 c        enddo
 970 c        call flush(iout)
 971 c        call MPI_Type_indexed(4,blocklengths(1),displs(1),
 972 c     &    MPI_DOUBLE_PRECISION,MPI_ROTAT2(ind_typ),IERROR)
 973 c        call MPI_Type_commit(MPI_ROTAT2(ind_typ),IERROR)
 974 c        write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
 975         do i=1,8
 976           blocklengths(i)=2
 977         enddo
 978         displs(1)=0
 979         do i=2,8
 980           displs(i)=displs(i-1)+blocklengths(i-1)*maxres
 981         enddo
 982         do i=1,15
 983           blocklengths(i)=blocklengths(i)*ichunk
 984         enddo
 985         call MPI_Type_indexed(8,blocklengths,displs,
 986      &    MPI_DOUBLE_PRECISION,MPI_PRECOMP11(ind_typ),IERROR)
 987         call MPI_Type_commit(MPI_PRECOMP11(ind_typ),IERROR)
 988         do i=1,8
 989           blocklengths(i)=4
 990         enddo
 991         displs(1)=0
 992         do i=2,8
 993           displs(i)=displs(i-1)+blocklengths(i-1)*maxres
 994         enddo
 995         do i=1,15
 996           blocklengths(i)=blocklengths(i)*ichunk
 997         enddo
 998         call MPI_Type_indexed(8,blocklengths,displs,
 999      &    MPI_DOUBLE_PRECISION,MPI_PRECOMP12(ind_typ),IERROR)
1000         call MPI_Type_commit(MPI_PRECOMP12(ind_typ),IERROR)
1001         do i=1,6
1002           blocklengths(i)=4
1003         enddo
1004         displs(1)=0
1005         do i=2,6
1006           displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1007         enddo
1008         do i=1,6
1009           blocklengths(i)=blocklengths(i)*ichunk
1010         enddo
1011         call MPI_Type_indexed(6,blocklengths,displs,
1012      &    MPI_DOUBLE_PRECISION,MPI_PRECOMP22(ind_typ),IERROR)
1013         call MPI_Type_commit(MPI_PRECOMP22(ind_typ),IERROR)
1014         do i=1,2
1015           blocklengths(i)=8
1016         enddo
1017         displs(1)=0
1018         do i=2,2
1019           displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1020         enddo
1021         do i=1,2
1022           blocklengths(i)=blocklengths(i)*ichunk
1023         enddo
1024         call MPI_Type_indexed(2,blocklengths,displs,
1025      &    MPI_DOUBLE_PRECISION,MPI_PRECOMP23(ind_typ),IERROR)
1026         call MPI_Type_commit(MPI_PRECOMP23(ind_typ),IERROR)
1027         do i=1,4
1028           blocklengths(i)=1
1029         enddo
1030         displs(1)=0
1031         do i=2,4
1032           displs(i)=displs(i-1)+blocklengths(i-1)*maxres
1033         enddo
1034         do i=1,4
1035           blocklengths(i)=blocklengths(i)*ichunk
1036         enddo
1037         call MPI_Type_indexed(4,blocklengths,displs,
1038      &    MPI_DOUBLE_PRECISION,MPI_ROTAT_OLD(ind_typ),IERROR)
1039         call MPI_Type_commit(MPI_ROTAT_OLD(ind_typ),IERROR)
1040         enddo
1041 #endif
1042       endif
1043       iint_start=ivec_start+1
1044       iint_end=ivec_end+1
1045       do i=0,nfgtasks-1
1046           iint_count(i)=ivec_count(i)
1047           iint_displ(i)=ivec_displ(i)
1048           ivec_displ(i)=ivec_displ(i)-1
1049           iset_displ(i)=iset_displ(i)-1
1050           ithet_displ(i)=ithet_displ(i)-1
1051           iphi_displ(i)=iphi_displ(i)-1
1052           iphi1_displ(i)=iphi1_displ(i)-1
1053           ibond_displ(i)=ibond_displ(i)-1
1054       enddo
1055       if (nfgtasks.gt.1 .and. fg_rank.eq.king
1056      &     .and. (me.eq.0 .or. .not. out1file)) then
1057         write (iout,*) "IVEC_DISPL, IVEC_COUNT, ISET_START, ISET_COUNT"
1058         do i=0,nfgtasks-1
1059           write (iout,*) i,ivec_displ(i),ivec_count(i),iset_displ(i),
1060      &      iset_count(i)
1061         enddo
1062         write (iout,*) "iphi_start",iphi_start," iphi_end",iphi_end,
1063      &    " iphi1_start",iphi1_start," iphi1_end",iphi1_end
1064         write (iout,*)"IPHI_COUNT, IPHI_DISPL, IPHI1_COUNT, IPHI1_DISPL"
1065         do i=0,nfgtasks-1
1066           write (iout,*) i,iphi_count(i),iphi_displ(i),iphi1_count(i),
1067      &      iphi1_displ(i)
1068         enddo
1069         write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',
1070      & nele_int_tot,' electrostatic and ',nscp_int_tot,
1071      & ' SC-p interactions','were distributed among',nfgtasks,
1072      & ' fine-grain processors.'
1073       endif
1074 #else
1075       loc_start=2
1076       loc_end=nres-1
1077       ithet_start=3
1078       ithet_end=nres
1079       iturn3_start=nnt
1080       iturn3_end=nct-3
1081       iturn4_start=nnt
1082       iturn4_end=nct-4
1083       iphi_start=nnt+3
1084       iphi_end=nct
1085       iphi1_start=4
1086       iphi1_end=nres
1087       idihconstr_start=1
1088       idihconstr_end=ndih_constr
1089       iphid_start=iphi_start
1090       iphid_end=iphi_end-1
1091       ibond_start=2
1092       ibond_end=nres-1
1093       ibondp_start=nnt
1094       ibondp_end=nct-1
1095       ivec_start=1
1096       ivec_end=nres-1
1097       iset_start=3
1098       iset_end=nres+1
1099       iint_start=2
1100       iint_end=nres-1
1101 #endif
1102       return
1103       end
1104 #ifdef MPI
1105 c---------------------------------------------------------------------------
1106       subroutine add_int(ii,jj,itask,ntask_cont_to,itask_cont_to,flag)
1107       implicit none
1108       include "DIMENSIONS"
1109       include "COMMON.INTERACT"
1110       include "COMMON.SETUP"
1111       include "COMMON.IOUNITS"
1112       integer ii,jj,itask(4),ntask_cont_to,itask_cont_to(0:MaxProcs-1)
1113       logical flag
1114       integer iturn3_start_all,iturn3_end_all,iturn4_start_all,
1115      & iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1116       common /przechowalnia/ iturn3_start_all(0:MaxProcs),
1117      & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
1118      & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
1119      & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
1120      & ielend_all(maxres,0:MaxProcs-1)
1121       integer iproc,isent,k,l
1122 c Determines whether to send interaction ii,jj to other processors; a given
1123 c interaction can be sent to at most 2 processors.
1124 c Sets flag=.true. if interaction ii,jj needs to be sent to at least
1125 c one processor, otherwise flag is unchanged from the input value.
1126       isent=0
1127       itask(1)=fg_rank
1128       itask(2)=fg_rank
1129       itask(3)=fg_rank
1130       itask(4)=fg_rank
1131 c      write (iout,*) "ii",ii," jj",jj
1132 c Loop over processors to check if anybody could need interaction ii,jj
1133       do iproc=0,fg_rank-1
1134 c Check if the interaction matches any turn3 at iproc
1135         do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1136           l=k+2
1137           if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1
1138      &   .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1)
1139      &    then
1140 c            write (iout,*) "turn3 to iproc",iproc," ij",ii,jj,"kl",k,l
1141 c            call flush(iout)
1142             flag=.true.
1143             if (iproc.ne.itask(1).and.iproc.ne.itask(2)
1144      &        .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1145               isent=isent+1
1146               itask(isent)=iproc
1147               call add_task(iproc,ntask_cont_to,itask_cont_to)
1148             endif
1149           endif
1150         enddo
1151 C Check if the interaction matches any turn4 at iproc
1152         do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1153           l=k+3
1154           if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1
1155      &   .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1)
1156      &    then
1157 c            write (iout,*) "turn3 to iproc",iproc," ij",ii,jj," kl",k,l
1158 c            call flush(iout)
1159             flag=.true.
1160             if (iproc.ne.itask(1).and.iproc.ne.itask(2)
1161      &        .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1162               isent=isent+1
1163               itask(isent)=iproc
1164               call add_task(iproc,ntask_cont_to,itask_cont_to)
1165             endif
1166           endif
1167         enddo
1168         if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0 .and.
1169      &  iatel_s_all(iproc).le.ii-1 .and. iatel_e_all(iproc).ge.ii-1)then
1170           if (ielstart_all(ii-1,iproc).le.jj-1.and.
1171      &        ielend_all(ii-1,iproc).ge.jj-1) then
1172             flag=.true.
1173             if (iproc.ne.itask(1).and.iproc.ne.itask(2)
1174      &        .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1175               isent=isent+1
1176               itask(isent)=iproc
1177               call add_task(iproc,ntask_cont_to,itask_cont_to)
1178             endif
1179           endif
1180           if (ielstart_all(ii-1,iproc).le.jj+1.and.
1181      &        ielend_all(ii-1,iproc).ge.jj+1) then
1182             flag=.true.
1183             if (iproc.ne.itask(1).and.iproc.ne.itask(2)
1184      &        .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
1185               isent=isent+1
1186               itask(isent)=iproc
1187               call add_task(iproc,ntask_cont_to,itask_cont_to)
1188             endif
1189           endif
1190         endif
1191       enddo
1192       return
1193       end
1194 c---------------------------------------------------------------------------
1195       subroutine add_int_from(ii,jj,ntask_cont_from,itask_cont_from)
1196       implicit none
1197       include "DIMENSIONS"
1198       include "COMMON.INTERACT"
1199       include "COMMON.SETUP"
1200       include "COMMON.IOUNITS"
1201       integer ii,jj,itask(2),ntask_cont_from,
1202      & itask_cont_from(0:MaxProcs-1)
1203       logical flag
1204       integer iturn3_start_all,iturn3_end_all,iturn4_start_all,
1205      & iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
1206       common /przechowalnia/ iturn3_start_all(0:MaxProcs),
1207      & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
1208      & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
1209      & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
1210      & ielend_all(maxres,0:MaxProcs-1)
1211       integer iproc,k,l
1212       do iproc=fg_rank+1,nfgtasks-1
1213         do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
1214           l=k+2
1215           if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1
1216      &   .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1)
1217      &    then
1218 c            write (iout,*)"turn3 from iproc",iproc," ij",ii,jj," kl",k,l
1219             call add_task(iproc,ntask_cont_from,itask_cont_from)
1220           endif
1221         enddo
1222         do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
1223           l=k+3
1224           if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1
1225      &   .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1)
1226      &    then
1227 c            write (iout,*)"turn4 from iproc",iproc," ij",ii,jj," kl",k,l
1228             call add_task(iproc,ntask_cont_from,itask_cont_from)
1229           endif
1230         enddo
1231         if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0) then
1232           if (ii+1.ge.iatel_s_all(iproc).and.ii+1.le.iatel_e_all(iproc))
1233      &    then
1234             if (jj+1.ge.ielstart_all(ii+1,iproc).and.
1235      &          jj+1.le.ielend_all(ii+1,iproc)) then
1236               call add_task(iproc,ntask_cont_from,itask_cont_from)
1237             endif
1238             if (jj-1.ge.ielstart_all(ii+1,iproc).and.
1239      &          jj-1.le.ielend_all(ii+1,iproc)) then
1240               call add_task(iproc,ntask_cont_from,itask_cont_from)
1241             endif
1242           endif
1243           if (ii-1.ge.iatel_s_all(iproc).and.ii-1.le.iatel_e_all(iproc))
1244      &    then
1245             if (jj-1.ge.ielstart_all(ii-1,iproc).and.
1246      &          jj-1.le.ielend_all(ii-1,iproc)) then
1247               call add_task(iproc,ntask_cont_from,itask_cont_from)
1248             endif
1249             if (jj+1.ge.ielstart_all(ii-1,iproc).and.
1250      &          jj+1.le.ielend_all(ii-1,iproc)) then
1251                call add_task(iproc,ntask_cont_from,itask_cont_from)
1252             endif
1253           endif
1254         endif
1255       enddo
1256       return
1257       end
1258 c---------------------------------------------------------------------------
1259       subroutine add_task(iproc,ntask_cont,itask_cont)
1260       implicit none
1261       include "DIMENSIONS"
1262       integer iproc,ntask_cont,itask_cont(0:MaxProcs-1)
1263       integer ii
1264       do ii=1,ntask_cont
1265         if (itask_cont(ii).eq.iproc) return
1266       enddo
1267       ntask_cont=ntask_cont+1
1268       itask_cont(ntask_cont)=iproc
1269       return
1270       end
1271 c---------------------------------------------------------------------------
1272       subroutine int_bounds(total_ints,lower_bound,upper_bound)
1273       implicit real*8 (a-h,o-z)
1274       include 'DIMENSIONS'
1275       include 'mpif.h'
1276       include 'COMMON.SETUP'
1277       integer total_ints,lower_bound,upper_bound
1278       integer int4proc(0:max_fg_procs),sint4proc(0:max_fg_procs)
1279       nint=total_ints/nfgtasks
1280       do i=1,nfgtasks
1281         int4proc(i-1)=nint
1282       enddo
1283       nexcess=total_ints-nint*nfgtasks
1284       do i=1,nexcess
1285         int4proc(nfgtasks-i)=int4proc(nfgtasks-i)+1
1286       enddo
1287       lower_bound=0
1288       do i=0,fg_rank-1
1289         lower_bound=lower_bound+int4proc(i)
1290       enddo
1291       upper_bound=lower_bound+int4proc(fg_rank)
1292       lower_bound=lower_bound+1
1293       return
1294       end
1295 c---------------------------------------------------------------------------
1296       subroutine int_bounds1(total_ints,lower_bound,upper_bound)
1297       implicit real*8 (a-h,o-z)
1298       include 'DIMENSIONS'
1299       include 'mpif.h'
1300       include 'COMMON.SETUP'
1301       integer total_ints,lower_bound,upper_bound
1302       integer int4proc(0:max_fg_procs),sint4proc(0:max_fg_procs)
1303       nint=total_ints/nfgtasks1
1304       do i=1,nfgtasks1
1305         int4proc(i-1)=nint
1306       enddo
1307       nexcess=total_ints-nint*nfgtasks1
1308       do i=1,nexcess
1309         int4proc(nfgtasks1-i)=int4proc(nfgtasks1-i)+1
1310       enddo
1311       lower_bound=0
1312       do i=0,fg_rank1-1
1313         lower_bound=lower_bound+int4proc(i)
1314       enddo
1315       upper_bound=lower_bound+int4proc(fg_rank1)
1316       lower_bound=lower_bound+1
1317       return
1318       end
1319 c---------------------------------------------------------------------------
1320       subroutine int_partition(int_index,lower_index,upper_index,atom,
1321      & at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
1322       implicit real*8 (a-h,o-z)
1323       include 'DIMENSIONS'
1324       include 'COMMON.IOUNITS'
1325       integer int_index,lower_index,upper_index,atom,at_start,at_end,
1326      & first_atom,last_atom,int_gr,jat_start,jat_end
1327       logical lprn
1328       lprn=.false.
1329       if (lprn) write (iout,*) 'int_index=',int_index
1330       int_index_old=int_index
1331       int_index=int_index+last_atom-first_atom+1
1332       if (lprn)
1333      &   write (iout,*) 'int_index=',int_index,
1334      &               ' int_index_old',int_index_old,
1335      &               ' lower_index=',lower_index,
1336      &               ' upper_index=',upper_index,
1337      &               ' atom=',atom,' first_atom=',first_atom,
1338      &               ' last_atom=',last_atom
1339       if (int_index.ge.lower_index) then
1340         int_gr=int_gr+1
1341         if (at_start.eq.0) then
1342           at_start=atom
1343           jat_start=first_atom-1+lower_index-int_index_old
1344         else
1345           jat_start=first_atom
1346         endif
1347         if (lprn) write (iout,*) 'jat_start',jat_start
1348         if (int_index.ge.upper_index) then
1349           at_end=atom
1350           jat_end=first_atom-1+upper_index-int_index_old
1351           return1
1352         else
1353           jat_end=last_atom
1354         endif
1355         if (lprn) write (iout,*) 'jat_end',jat_end
1356       endif
1357       return
1358       end
1359 #endif
1360 c------------------------------------------------------------------------------
1361       subroutine hpb_partition
1362       implicit real*8 (a-h,o-z)
1363       include 'DIMENSIONS'
1364 #ifdef MPI
1365       include 'mpif.h'
1366 #endif
1367       include 'COMMON.SBRIDGE'
1368       include 'COMMON.IOUNITS'
1369       include 'COMMON.SETUP'
1370 #ifdef MPI
1371       call int_bounds(nhpb,link_start,link_end)
1372       write (iout,*) 'Processor',fg_rank,' CG group',kolor,
1373      &  ' absolute rank',MyRank,
1374      &  ' nhpb',nhpb,' link_start=',link_start,
1375      &  ' link_end',link_end
1376 #else
1377       link_start=1
1378       link_end=nhpb
1379 #endif
1380       return
1381       end