source/unres/src-HCD-5D/unres.F

   1 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
   2 C                                                                              C
   3 C                                U N R E S                                     C
   4 C                                                                              C
   5 C Program to carry out conformational search of proteins in an united-residue  C
   6 C approximation.                                                               C
   7 C                                                                              C
   8 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
   9       implicit none
  10       include 'DIMENSIONS'
  11
  12
  13 #ifdef MPI
  14       include 'mpif.h'
  15       include 'COMMON.SETUP'
  16 #endif
  17       include 'COMMON.TIME1'
  18       include 'COMMON.INTERACT'
  19       include 'COMMON.NAMES'
  20       include 'COMMON.GEO'
  21       include 'COMMON.HEADER'
  22       include 'COMMON.CONTROL'
  23       include 'COMMON.CONTACTS'
  24       include 'COMMON.CHAIN'
  25       include 'COMMON.VAR'
  26       include 'COMMON.IOUNITS'
  27       include 'COMMON.FFIELD'
  28       include 'COMMON.REMD'
  29       include 'COMMON.MD'
  30       include 'COMMON.SBRIDGE'
  31       double precision hrtime,mintime,sectime
  32       character*64 text_mode_calc(-2:14) /'test',
  33      & 'SC rotamer distribution',
  34      & 'Energy evaluation or minimization',
  35      & 'Regularization of PDB structure',
  36      & 'Threading of a sequence on PDB structures',
  37      & 'Monte Carlo (with minimization) ',
  38      & 'Energy minimization of multiple conformations',
  39      & 'Checking energy gradient',
  40      & 'Entropic sampling Monte Carlo (with minimization)',
  41      & 'Energy map',
  42      & 'CSA calculations',
  43      & 'Not used 9',
  44      & 'Not used 10',
  45      & 'Soft regularization of PDB structure',
  46      & 'Mesoscopic molecular dynamics (MD) ',
  47      & 'Not used 13',
  48      & 'Replica exchange molecular dynamics (REMD)'/
  49       integer ilen
  50       external ilen
  51       integer ierr
  52
  53 c      call memmon_print_usage()
  54
  55       call init_task
  56       if (me.eq.king)
  57      & write(iout,*)'### LAST MODIFIED  4/25/08 7:29PM by adam'
  58       if (me.eq.king) call cinfo
  59 C Read force field parameters and job setup data
  60       call readrtns
  61 C
  62 c      write (iout,*) "After readrtns"
  63       call cartprint
  64       call intout
  65       if (me.eq.king .or. .not. out1file) then
  66        write (iout,'(/2a/)')
  67      & text_mode_calc(modecalc)(:ilen(text_mode_calc(modecalc))),
  68      & ' calculation.'
  69        if (minim) write (iout,'(a)')
  70      &  'Conformations will be energy-minimized.'
  71        write (iout,'(80(1h*)/)')
  72       endif
  73       call flush(iout)
  74 C
  75       if (modecalc.eq.-2) then
  76         call test
  77         stop
  78       else if (modecalc.eq.-1) then
  79         write(iout,*) "call check_sc_map next"
  80         call check_bond
  81         stop
  82       endif
  83 #ifdef MPI
  84       if (fg_rank.gt.0) then
  85 C Fine-grain slaves just do energy and gradient components.
  86         call ergastulum ! slave workhouse in Latin
  87       else
  88 #endif
  89       if (modecalc.eq.0) then
  90         write (iout,*) "Calling exec_eeval_or_minim"
  91         call cartprint
  92         call exec_eeval_or_minim
  93       else if (modecalc.eq.1) then
  94         call exec_regularize
  95       else if (modecalc.eq.2) then
  96         call exec_thread
  97       else if (modecalc.eq.3 .or. modecalc .eq.6) then
  98         call exec_MC
  99       else if (modecalc.eq.4) then
 100         call exec_mult_eeval_or_minim
 101       else if (modecalc.eq.5) then
 102         call exec_checkgrad
 103       else if (ModeCalc.eq.7) then
 104         call exec_map
 105       else if (ModeCalc.eq.8) then
 106         call exec_CSA
 107       else if (modecalc.eq.11) then
 108         call exec_softreg
 109       else if (modecalc.eq.12) then
 110         call exec_MD
 111       else if (modecalc.eq.14) then
 112 #ifdef MPI
 113         call exec_MREMD
 114 #else
 115         write (iout,*) "Need a parallel version to run MREMD."
 116         stop
 117 #endif
 118       else
 119         write (iout,'(a)') 'This calculation type is not supported',
 120      &   ModeCalc
 121       endif
 122 #ifdef MPI
 123       endif
 124 C Finish task.
 125       if (fg_rank.eq.0) call finish_task
 126 c      call memmon_print_usage()
 127 #ifdef TIMING
 128        call print_detailed_timing
 129 #endif
 130       call MPI_Finalize(ierr)
 131       stop 'Bye Bye...'
 132 #else
 133       call dajczas(tcpu(),hrtime,mintime,sectime)
 134       stop '********** Program terminated normally.'
 135 #endif
 136       end
 137 c--------------------------------------------------------------------------
 138       subroutine exec_MD
 139       implicit none
 140       include 'DIMENSIONS'
 141 #ifdef MPI
 142       include "mpif.h"
 143 #endif
 144       include 'COMMON.SETUP'
 145       include 'COMMON.CONTROL'
 146       include 'COMMON.IOUNITS'
 147 c      if (me.eq.king .or. .not. out1file) then
 148 c        write (iout,*) "Calling chainbuild"
 149 c        call flush(iout)
 150 c      endif
 151       call chainbuild
 152 c      if (me.eq.king .or. .not. out1file) then
 153 c        write (iout,*) "Calling MD"
 154 c        call flush(iout)
 155 c      endif
 156       call MD
 157       return
 158       end
 159 c---------------------------------------------------------------------------
 160 #ifdef MPI
 161       subroutine exec_MREMD
 162       implicit none
 163       include 'DIMENSIONS'
 164 #ifdef MPI
 165       include "mpif.h"
 166 #endif
 167       include 'COMMON.SETUP'
 168       include 'COMMON.CONTROL'
 169       include 'COMMON.IOUNITS'
 170       include 'COMMON.REMD'
 171       integer i
 172       if (me.eq.king .or. .not. out1file)
 173      &   write (iout,*) "Calling chainbuild"
 174       call chainbuild
 175       if (me.eq.king .or. .not. out1file)
 176      &   write (iout,*) "Calling REMD"
 177       if (remd_mlist) then
 178         call MREMD
 179       else
 180         do i=1,nrep
 181           remd_m(i)=1
 182         enddo
 183         call MREMD
 184       endif
 185       return
 186       end
 187 #endif
 188 c---------------------------------------------------------------------------
 189       subroutine exec_eeval_or_minim
 190       implicit none
 191       include 'DIMENSIONS'
 192 #ifdef MPI
 193       include 'mpif.h'
 194 #endif
 195       include 'COMMON.SETUP'
 196       include 'COMMON.TIME1'
 197       include 'COMMON.INTERACT'
 198       include 'COMMON.NAMES'
 199       include 'COMMON.GEO'
 200       include 'COMMON.HEADER'
 201       include 'COMMON.CONTROL'
 202       include 'COMMON.CONTACTS'
 203       include 'COMMON.CHAIN'
 204       include 'COMMON.VAR'
 205       include 'COMMON.IOUNITS'
 206       include 'COMMON.FFIELD'
 207       include 'COMMON.REMD'
 208       include 'COMMON.MD'
 209       include 'COMMON.SBRIDGE'
 210       integer i,icall,iretcode,nfun
 211       common /srutu/ icall
 212       integer nharp,iharp(4,maxres/3)
 213       integer nft_sc
 214       logical fail
 215       double precision energy(0:n_ene),etot,etota
 216       double precision energy_long(0:n_ene),energy_short(0:n_ene)
 217       double precision rms,frac,frac_nn,co
 218       double precision varia(maxvar)
 219       double precision time00,time1,time_ene,evals
 220       integer ilen
 221       if (indpdb.eq.0)     call chainbuild
 222       if (indpdb.ne.0) then
 223       dc(1,0)=c(1,1)
 224       dc(2,0)=c(2,1)
 225       dc(3,0)=c(3,1)
 226       endif
 227 #ifdef MPI
 228       time00=MPI_Wtime()
 229 #else
 230       time00=tcpu()
 231 #endif
 232       write (iout,*) "Energy evaluation/minimization"
 233       call chainbuild_cart
 234 c      print *,'dc',dc(1,0),dc(2,0),dc(3,0)
 235       if (split_ene) then
 236        print *,"Processor",myrank," after chainbuild"
 237        icall=1
 238        call etotal_long(energy_long(0))
 239        write (iout,*) "Printing long range energy"
 240        call enerprint(energy_long(0))
 241        call etotal_short(energy_short(0))
 242        write (iout,*) "Printing short range energy"
 243        call enerprint(energy_short(0))
 244        do i=0,n_ene
 245          energy(i)=energy_long(i)+energy_short(i)
 246 c         write (iout,*) i,energy_long(i),energy_short(i),energy(i)
 247        enddo
 248        write (iout,*) "Printing long+short range energy"
 249        call enerprint(energy(0))
 250       endif
 251 c      write(iout,*)"before etotal"
 252 c      call flush(iout)
 253       call etotal(energy(0))
 254 c      write(iout,*)"after etotal"
 255 c      call flush(iout)
 256 #ifdef MPI
 257       time_ene=MPI_Wtime()-time00
 258 #else
 259       time_ene=tcpu()-time00
 260 #endif
 261       write (iout,*) "Time for energy evaluation",time_ene
 262 c      print *,"after etotal"
 263       etota = energy(0)
 264       etot =etota
 265       call enerprint(energy(0))
 266       call hairpin(.true.,nharp,iharp)
 267 c        print *,'after hairpin'
 268       call secondary2(.true.)
 269 c        print *,'after secondary'
 270       if (minim) then
 271 crc overlap test
 272         if (overlapsc) then
 273           print *, 'Calling OVERLAP_SC'
 274           call overlap_sc(fail)
 275           print *,"After overlap_sc"
 276         endif
 277
 278         if (searchsc) then
 279           call sc_move(2,nres-1,10,1d10,nft_sc,etot)
 280           print *,'SC_move',nft_sc,etot
 281           write(iout,*) 'SC_move',nft_sc,etot
 282         endif
 283
 284         if (dccart) then
 285           print *, 'Calling MINIM_DC'
 286 #ifdef MPI
 287           time1=MPI_WTIME()
 288 #else
 289           time1=tcpu()
 290 #endif
 291           call minim_dc(etot,iretcode,nfun)
 292         else
 293           if (indpdb.ne.0) then
 294             call bond_regular
 295             call chainbuild_extconf
 296           endif
 297           call geom_to_var(nvar,varia)
 298           print *,'Calling MINIMIZE.'
 299 #ifdef MPI
 300           time1=MPI_WTIME()
 301 #else
 302           time1=tcpu()
 303 #endif
 304           call minimize(etot,varia,iretcode,nfun)
 305         endif
 306         print *,'SUMSL return code is',iretcode,' eval ',nfun
 307 #ifdef MPI
 308         evals=nfun/(MPI_WTIME()-time1)
 309 #else
 310         evals=nfun/(tcpu()-time1)
 311 #endif
 312         print *,'# eval/s',evals
 313         print *,'refstr=',refstr
 314         call hairpin(.false.,nharp,iharp)
 315         print *,'after hairpin'
 316         call secondary2(.true.)
 317         print *,'after secondary'
 318         call etotal(energy(0))
 319         etot = energy(0)
 320         call enerprint(energy(0))
 321
 322         call intout
 323         if (out_int) call briefout(0,etot)
 324         if (out_cart) then
 325           cartname=prefix(:ilen(prefix))//'.x'
 326           potE=etot
 327           call cartoutx(0.0d0)
 328         endif
 329         if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 330           write (iout,'(a,i3)') 'SUMSL return code:',iretcode
 331           write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
 332           write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals
 333       else
 334         print *,'refstr=',refstr
 335         if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 336         call briefout(0,etot)
 337       endif
 338       if (outpdb) call pdbout(etot,titel(:50),ipdb)
 339       if (outmol2) call mol2out(etot,titel(:32))
 340       return
 341       end
 342 c---------------------------------------------------------------------------
 343       subroutine exec_regularize
 344       implicit none
 345       include 'DIMENSIONS'
 346 #ifdef MPI
 347       include 'mpif.h'
 348 #endif
 349       include 'COMMON.SETUP'
 350       include 'COMMON.TIME1'
 351       include 'COMMON.INTERACT'
 352       include 'COMMON.NAMES'
 353       include 'COMMON.GEO'
 354       include 'COMMON.HEADER'
 355       include 'COMMON.CONTROL'
 356       include 'COMMON.CONTACTS'
 357       include 'COMMON.CHAIN'
 358       include 'COMMON.VAR'
 359       include 'COMMON.IOUNITS'
 360       include 'COMMON.FFIELD'
 361       include 'COMMON.REMD'
 362       include 'COMMON.MD'
 363       include 'COMMON.SBRIDGE'
 364       double precision energy(0:n_ene)
 365       double precision etot,rms,frac,frac_nn,co
 366       integer iretcode
 367
 368       call gen_dist_constr
 369       call sc_conf
 370       call intout
 371       call regularize(nct-nnt+1,etot,rms,cref(1,nnt),iretcode)
 372       call etotal(energy(0))
 373       energy(0)=energy(0)-energy(14)
 374       etot=energy(0)
 375       call enerprint(energy(0))
 376       call intout
 377       call briefout(0,etot)
 378       if (outpdb) call pdbout(etot,titel(:50),ipdb)
 379       if (outmol2) call mol2out(etot,titel(:32))
 380       if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 381       write (iout,'(a,i3)') 'SUMSL return code:',iretcode
 382       return
 383       end
 384 c---------------------------------------------------------------------------
 385       subroutine exec_thread
 386       implicit none
 387       include 'DIMENSIONS'
 388 #ifdef MP
 389       include "mpif.h"
 390 #endif
 391       include "COMMON.SETUP"
 392       call thread_seq
 393       return
 394       end
 395 c---------------------------------------------------------------------------
 396       subroutine exec_MC
 397       implicit none
 398       include 'DIMENSIONS'
 399       character*10 nodeinfo
 400       integer ipar
 401       double precision varia(maxvar)
 402 #ifdef MPI
 403       include "mpif.h"
 404 #endif
 405       include "COMMON.SETUP"
 406       include 'COMMON.CONTROL'
 407       call mcm_setup
 408       if (minim) then
 409 #ifdef MPI
 410         if (modecalc.eq.3) then
 411           call do_mcm(ipar)
 412         else
 413           call entmcm
 414         endif
 415 #else
 416         if (modecalc.eq.3) then
 417           call do_mcm(ipar)
 418         else
 419           call entmcm
 420         endif
 421 #endif
 422       else
 423         call monte_carlo
 424       endif
 425       return
 426       end
 427 c---------------------------------------------------------------------------
 428       subroutine exec_mult_eeval_or_minim
 429       implicit none
 430       include 'DIMENSIONS'
 431 #ifdef MPI
 432       include 'mpif.h'
 433       integer muster(mpi_status_size)
 434       integer ierr,ierror
 435 #endif
 436       include 'COMMON.SETUP'
 437       include 'COMMON.TIME1'
 438       include 'COMMON.INTERACT'
 439       include 'COMMON.NAMES'
 440       include 'COMMON.GEO'
 441       include 'COMMON.HEADER'
 442       include 'COMMON.CONTROL'
 443       include 'COMMON.CONTACTS'
 444       include 'COMMON.CHAIN'
 445       include 'COMMON.VAR'
 446       include 'COMMON.IOUNITS'
 447       include 'COMMON.FFIELD'
 448       include 'COMMON.REMD'
 449       include 'COMMON.MD'
 450       include 'COMMON.SBRIDGE'
 451       double precision varia(maxvar)
 452       integer i,j,iconf,ind(6)
 453       integer n,it,man,nf_mcmf,nmin,imm,mm,nft
 454       double precision energy(0:max_ene),ene,etot,ene0
 455       double precision rms,frac,frac_nn,co
 456       double precision time
 457       logical eof
 458       eof=.false.
 459 #ifdef MPI
 460       if(me.ne.king) then
 461         call minim_mcmf
 462         return
 463       endif
 464
 465       close (intin)
 466       open(intin,file=intinname,status='old')
 467       write (istat,'(a5,20a12)')"#    ",
 468      &  (wname(print_order(i)),i=1,nprint_ene)
 469       if (refstr) then
 470         write (istat,'(a5,20a12)')"#    ",
 471      &   (ename(print_order(i)),i=1,nprint_ene),
 472      &   "ETOT total","RMSD","nat.contact","nnt.contact"
 473       else
 474         write (istat,'(a5,20a12)')"#    ",
 475      &    (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
 476       endif
 477
 478       if (.not.minim) then
 479         do while (.not. eof)
 480           if (read_cart) then
 481             read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
 482             call read_x(intin,*11)
 483 #ifdef MPI
 484 c Broadcast the order to compute internal coordinates to the slaves.
 485             if (nfgtasks.gt.1)
 486      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 487 #endif
 488             call int_from_cart1(.false.)
 489           else
 490             read (intin,'(i5)',end=1100,err=1100) iconf
 491             call read_angles(intin,*11)
 492             call geom_to_var(nvar,varia)
 493             call chainbuild
 494           endif
 495           write (iout,'(a,i7)') 'Conformation #',iconf
 496           call etotal(energy(0))
 497           call briefout(iconf,energy(0))
 498           call enerprint(energy(0))
 499           etot=energy(0)
 500           if (refstr) then
 501             call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 502             write (istat,'(i5,20(f12.3))') iconf,
 503      &      (energy(print_order(i)),i=1,nprint_ene),etot,
 504      &       rms,frac,frac_nn,co
 505 cjlee end
 506           else
 507             write (istat,'(i5,16(f12.3))') iconf,
 508      &     (energy(print_order(i)),i=1,nprint_ene),etot
 509           endif
 510         enddo
 511 1100    continue
 512         goto 1101
 513       endif
 514
 515       mm=0
 516       imm=0
 517       nft=0
 518       ene0=0.0d0
 519       n=0
 520       iconf=0
 521 c      do n=1,nzsc
 522       do while (.not. eof)
 523         mm=mm+1
 524         if (mm.lt.nodes) then
 525           if (read_cart) then
 526             read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
 527             call read_x(intin,*11)
 528 #ifdef MPI
 529 c Broadcast the order to compute internal coordinates to the slaves.
 530             if (nfgtasks.gt.1)
 531      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 532 #endif
 533             call int_from_cart1(.false.)
 534           else
 535             read (intin,'(i5)',end=11,err=11) iconf
 536             call read_angles(intin,*11)
 537             call geom_to_var(nvar,varia)
 538             call chainbuild
 539           endif
 540           write (iout,'(a,i7)') 'Conformation #',iconf
 541           n=n+1
 542          imm=imm+1
 543          ind(1)=1
 544          ind(2)=n
 545          ind(3)=0
 546          ind(4)=0
 547          ind(5)=0
 548          ind(6)=0
 549          ene0=0.0d0
 550          call mpi_send(ind,6,mpi_integer,mm,idint,CG_COMM,
 551      *                  ierr)
 552          call mpi_send(varia,nvar,mpi_double_precision,mm,
 553      *                  idreal,CG_COMM,ierr)
 554          call mpi_send(ene0,1,mpi_double_precision,mm,
 555      *                  idreal,CG_COMM,ierr)
 556 c         print *,'task ',n,' sent to worker ',mm,nvar
 557         else
 558          call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
 559      *                 CG_COMM,muster,ierr)
 560          man=muster(mpi_source)
 561 c         print *,'receiving result from worker ',man,' (',iii1,iii,')'
 562          call mpi_recv(varia,nvar,mpi_double_precision,
 563      *               man,idreal,CG_COMM,muster,ierr)
 564          call mpi_recv(ene,1,
 565      *               mpi_double_precision,man,idreal,
 566      *               CG_COMM,muster,ierr)
 567          call mpi_recv(ene0,1,
 568      *               mpi_double_precision,man,idreal,
 569      *               CG_COMM,muster,ierr)
 570 c         print *,'result received from worker ',man,' sending now'
 571
 572           call var_to_geom(nvar,varia)
 573           call chainbuild
 574           call etotal(energy(0))
 575           iconf=ind(2)
 576           write (iout,*)
 577           write (iout,*)
 578           write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
 579
 580           etot=energy(0)
 581           call enerprint(energy(0))
 582           call briefout(it,etot)
 583 c          if (minim) call briefout(it,etot)
 584           if (refstr) then
 585             call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 586             write (istat,'(i5,19(f12.3))') iconf,
 587      &     (energy(print_order(i)),i=1,nprint_ene),etot,
 588      &     rms,frac,frac_nn,co
 589           else
 590             write (istat,'(i5,15(f12.3))') iconf,
 591      &     (energy(print_order(i)),i=1,nprint_ene),etot
 592           endif
 593
 594           imm=imm-1
 595           if (read_cart) then
 596             read (intin,'(e15.10,e15.5)',end=1101,err=1101) time,ene
 597             call read_x(intin,*11)
 598 #ifdef MPI
 599 c Broadcast the order to compute internal coordinates to the slaves.
 600             if (nfgtasks.gt.1)
 601      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 602 #endif
 603             call int_from_cart1(.false.)
 604           else
 605             read (intin,'(i5)',end=1101,err=1101) iconf
 606             call read_angles(intin,*11)
 607             call geom_to_var(nvar,varia)
 608             call chainbuild
 609           endif
 610           n=n+1
 611           imm=imm+1
 612           ind(1)=1
 613           ind(2)=n
 614           ind(3)=0
 615           ind(4)=0
 616           ind(5)=0
 617           ind(6)=0
 618           call mpi_send(ind,6,mpi_integer,man,idint,CG_COMM,
 619      *                  ierr)
 620           call mpi_send(varia,nvar,mpi_double_precision,man,
 621      *                  idreal,CG_COMM,ierr)
 622           call mpi_send(ene0,1,mpi_double_precision,man,
 623      *                  idreal,CG_COMM,ierr)
 624           nf_mcmf=nf_mcmf+ind(4)
 625           nmin=nmin+1
 626         endif
 627       enddo
 628 11    continue
 629       do j=1,imm
 630         call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
 631      *               CG_COMM,muster,ierr)
 632         man=muster(mpi_source)
 633         call mpi_recv(varia,nvar,mpi_double_precision,
 634      *               man,idreal,CG_COMM,muster,ierr)
 635         call mpi_recv(ene,1,
 636      *               mpi_double_precision,man,idreal,
 637      *               CG_COMM,muster,ierr)
 638         call mpi_recv(ene0,1,
 639      *               mpi_double_precision,man,idreal,
 640      *               CG_COMM,muster,ierr)
 641
 642         call var_to_geom(nvar,varia)
 643         call chainbuild
 644         call etotal(energy(0))
 645         iconf=ind(2)
 646         write (iout,*)
 647         write (iout,*)
 648         write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
 649
 650         etot=energy(0)
 651         call enerprint(energy(0))
 652         call briefout(it,etot)
 653         if (refstr) then
 654           call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 655           write (istat,'(i5,19(f12.3))') iconf,
 656      &   (energy(print_order(i)),i=1,nprint_ene),etot,
 657      &   rms,frac,frac_nn,co
 658         else
 659           write (istat,'(i5,15(f12.3))') iconf,
 660      &    (energy(print_order(i)),i=1,nprint_ene),etot
 661         endif
 662         nmin=nmin+1
 663       enddo
 664 1101  continue
 665       do i=1, nodes-1
 666          ind(1)=0
 667          ind(2)=0
 668          ind(3)=0
 669          ind(4)=0
 670          ind(5)=0
 671          ind(6)=0
 672          call mpi_send(ind,6,mpi_integer,i,idint,CG_COMM,
 673      *                  ierr)
 674       enddo
 675 #else
 676       close (intin)
 677       open(intin,file=intinname,status='old')
 678       write (istat,'(a5,20a12)')"#    ",
 679      &   (wname(print_order(i)),i=1,nprint_ene)
 680       write (istat,'("#    ",20(1pe12.4))')
 681      &   (weights(print_order(i)),i=1,nprint_ene)
 682       if (refstr) then
 683         write (istat,'(a5,20a12)')"#    ",
 684      &   (ename(print_order(i)),i=1,nprint_ene),
 685      &   "ETOT total","RMSD","nat.contact","nnt.contact"
 686       else
 687         write (istat,'(a5,14a12)')"#    ",
 688      &   (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
 689       endif
 690       do while (.not. eof)
 691           if (read_cart) then
 692             read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
 693             call read_x(intin,*11)
 694 #ifdef MPI
 695 c Broadcast the order to compute internal coordinates to the slaves.
 696             if (nfgtasks.gt.1)
 697      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 698 #endif
 699             call int_from_cart1(.false.)
 700           else
 701             read (intin,'(i5)',end=11,err=11) iconf
 702             call read_angles(intin,*11)
 703             call geom_to_var(nvar,varia)
 704             call chainbuild
 705           endif
 706         write (iout,'(a,i7)') 'Conformation #',iconf
 707         if (minim) call minimize(etot,varia,iretcode,nfun)
 708         call etotal(energy(0))
 709
 710         etot=energy(0)
 711         call enerprint(energy(0))
 712         if (minim) call briefout(it,etot)
 713         if (refstr) then
 714           call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 715           write (istat,'(i5,18(f12.3))') iconf,
 716      &   (energy(print_order(i)),i=1,nprint_ene),
 717      &   etot,rms,frac,frac_nn,co
 718 cjlee end
 719         else
 720           write (istat,'(i5,14(f12.3))') iconf,
 721      &   (energy(print_order(i)),i=1,nprint_ene),etot
 722         endif
 723       enddo
 724    11 continue
 725 #endif
 726       return
 727       end
 728 c---------------------------------------------------------------------------
 729       subroutine exec_checkgrad
 730       implicit none
 731       include 'DIMENSIONS'
 732 #ifdef MPI
 733       include 'mpif.h'
 734 #endif
 735       include 'COMMON.SETUP'
 736       include 'COMMON.TIME1'
 737       include 'COMMON.INTERACT'
 738       include 'COMMON.NAMES'
 739       include 'COMMON.GEO'
 740       include 'COMMON.HEADER'
 741       include 'COMMON.CONTROL'
 742       include 'COMMON.CONTACTS'
 743       include 'COMMON.CHAIN'
 744       include 'COMMON.VAR'
 745       include 'COMMON.IOUNITS'
 746       include 'COMMON.FFIELD'
 747       include 'COMMON.REMD'
 748       include 'COMMON.MD'
 749       include 'COMMON.QRESTR'
 750       include 'COMMON.SBRIDGE'
 751       integer icall
 752       common /srutu/ icall
 753       double precision energy(0:max_ene)
 754 c      print *,"A TU?"
 755 c      do i=2,nres
 756 c        vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
 757 c        if (itype(i).ne.10)
 758 c     &      vbld(i+nres)=vbld(i+nres)+ran_number(-0.001d0,0.001d0)
 759 c      enddo
 760       if (indpdb.eq.0) call chainbuild
 761 c      do i=0,nres
 762 c        do j=1,3
 763 c          dc(j,i)=dc(j,i)+ran_number(-0.2d0,0.2d0)
 764 c        enddo
 765 c      enddo
 766 c      do i=1,nres-1
 767 c        if (itype(i).ne.10) then
 768 c          do j=1,3
 769 c            dc(j,i+nres)=dc(j,i+nres)+ran_number(-0.2d0,0.2d0)
 770 c          enddo
 771 c        endif
 772 c      enddo
 773 c      do j=1,3
 774 c        dc(j,0)=ran_number(-0.2d0,0.2d0)
 775 c      enddo
 776 #ifdef UMB
 777       usampl=.true.
 778       scale_umb=.false.
 779 #ifdef PMF
 780       adaptive=.true.
 781 #endif
 782       totT=1.d0
 783       eq_time=0.0d0
 784       call read_fragments
 785       iset=1
 786       nperm=1
 787       print *, "AFTER read fragments"
 788            write (iout,*) "iset",iset
 789            if (loc_qlike) then
 790            write(iout,*) "fragment, weights, q0:"
 791            do i=1,nfrag_back
 792             write(iout,'(2i5,3(f8.1,f8.2))') ifrag_back(1,i,iset),
 793      &         ifrag_back(2,i,iset),
 794      &         wfrag_back(1,i,iset),qin_back(1,i,iset),
 795      &         wfrag_back(2,i,iset),qin_back(2,i,iset),
 796      &         wfrag_back(3,i,iset),qin_back(3,i,iset)
 797            enddo
 798            else
 799            write(iout,*) "fragment, weights:"
 800            do i=1,nfrag_back
 801             write(iout,'(2i5,3f8.1)') ifrag_back(1,i,iset),
 802      &         ifrag_back(2,i,iset),wfrag_back(1,i,iset),
 803      &         wfrag_back(2,i,iset),wfrag_back(3,i,iset)
 804            enddo
 805            endif
 806 #ifdef PMF
 807       call read_REMDpar
 808       call PMFread
 809 #endif
 810       call rescale_weights(t_bath)
 811       call chainbuild_cart
 812       print *,"chainbuild_cart"
 813       call cartprint
 814       print *,"After cartprint"
 815       call intout
 816       icall=1
 817       print *,"before ETOT"
 818       write (iout,*) "usampl",usampl
 819       call etotal(energy(0))
 820       etot = energy(0)
 821       call enerprint(energy(0))
 822       write (iout,*) "Uconst",Uconst," Uconst_back",uconst_back
 823       print *,'icheckgrad=',icheckgrad
 824 #endif
 825       goto (10,20,30) icheckgrad
 826   10  call check_ecartint
 827       return
 828   20  call check_cartgrad
 829       return
 830   30  call check_eint
 831       return
 832       end
 833 c---------------------------------------------------------------------------
 834       subroutine exec_map
 835 C Energy maps
 836       call map_read
 837       call map
 838       return
 839       end
 840 c---------------------------------------------------------------------------
 841       subroutine exec_CSA
 842       implicit none
 843 #ifdef MPI
 844       include "mpif.h"
 845 #endif
 846       include 'DIMENSIONS'
 847       include 'COMMON.IOUNITS'
 848 C Conformational Space Annealling programmed by Jooyoung Lee.
 849 C This method works only with parallel machines!
 850 #ifdef MPI
 851       call together
 852 #else
 853       write (iout,*) "CSA works on parallel machines only"
 854 #endif
 855       return
 856       end
 857 c---------------------------------------------------------------------------
 858       subroutine exec_softreg
 859       implicit none
 860       include 'DIMENSIONS'
 861       include 'COMMON.IOUNITS'
 862       include 'COMMON.CONTROL'
 863       double precision energy(0:max_ene),etot
 864       double precision rms,frac,frac_nn,co
 865       call chainbuild
 866       call etotal(energy(0))
 867       call enerprint(energy(0))
 868       if (.not.lsecondary) then
 869         write(iout,*) 'Calling secondary structure recognition'
 870         call secondary2(.true.)
 871       else
 872         write(iout,*) 'Using secondary structure supplied in pdb'
 873       endif
 874
 875       call softreg
 876
 877       call etotal(energy(0))
 878       etot=energy(0)
 879       call enerprint(energy(0))
 880       call intout
 881       call briefout(0,etot)
 882       call secondary2(.true.)
 883       if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 884       return
 885       end