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