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