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