source/unres/src_MD-M-newcorr/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         call exec_checkgrad
  98       else if (ModeCalc.eq.7) then
  99         call exec_map
 100       else if (ModeCalc.eq.8) then
 101         call exec_CSA
 102       else if (modecalc.eq.11) then
 103         call exec_softreg
 104       else if (modecalc.eq.12) then
 105         call exec_MD
 106       else if (modecalc.eq.14) then
 107         call exec_MREMD
 108       else
 109         write (iout,'(a)') 'This calculation type is not supported',
 110      &   ModeCalc
 111       endif
 112 #ifdef MPI
 113       endif
 114 C Finish task.
 115       if (fg_rank.eq.0) call finish_task
 116 c      call memmon_print_usage()
 117 #ifdef TIMING
 118        call print_detailed_timing
 119 #endif
 120       call MPI_Finalize(ierr)
 121       stop 'Bye Bye...'
 122 #else
 123       call dajczas(tcpu(),hrtime,mintime,sectime)
 124       stop '********** Program terminated normally.'
 125 #endif
 126       end
 127 c--------------------------------------------------------------------------
 128       subroutine exec_MD
 129       include 'DIMENSIONS'
 130 #ifdef MPI
 131       include "mpif.h"
 132 #endif
 133       include 'COMMON.SETUP'
 134       include 'COMMON.CONTROL'
 135       include 'COMMON.IOUNITS'
 136       if (me.eq.king .or. .not. out1file)
 137      &   write (iout,*) "Calling chainbuild"
 138       call chainbuild
 139       call MD
 140       return
 141       end
 142 c---------------------------------------------------------------------------
 143       subroutine exec_MREMD
 144       include 'DIMENSIONS'
 145 #ifdef MPI
 146       include "mpif.h"
 147 #endif
 148       include 'COMMON.SETUP'
 149       include 'COMMON.CONTROL'
 150       include 'COMMON.IOUNITS'
 151       include 'COMMON.REMD'
 152       if (me.eq.king .or. .not. out1file)
 153      &   write (iout,*) "Calling chainbuild"
 154       call chainbuild
 155       if (me.eq.king .or. .not. out1file)
 156      &   write (iout,*) "Calling REMD"
 157       if (remd_mlist) then
 158         call MREMD
 159       else
 160         do i=1,nrep
 161           remd_m(i)=1
 162         enddo
 163         call MREMD
 164       endif
 165       return
 166       end
 167 c---------------------------------------------------------------------------
 168       subroutine exec_eeval_or_minim
 169       implicit real*8 (a-h,o-z)
 170       include 'DIMENSIONS'
 171 #ifdef MPI
 172       include 'mpif.h'
 173 #endif
 174       include 'COMMON.SETUP'
 175       include 'COMMON.TIME1'
 176       include 'COMMON.INTERACT'
 177       include 'COMMON.NAMES'
 178       include 'COMMON.GEO'
 179       include 'COMMON.HEADER'
 180       include 'COMMON.CONTROL'
 181       include 'COMMON.CONTACTS'
 182       include 'COMMON.CHAIN'
 183       include 'COMMON.VAR'
 184       include 'COMMON.IOUNITS'
 185       include 'COMMON.FFIELD'
 186       include 'COMMON.REMD'
 187       include 'COMMON.MD'
 188       include 'COMMON.SBRIDGE'
 189       common /srutu/ icall
 190       double precision energy(0:n_ene)
 191       double precision energy_long(0:n_ene),energy_short(0:n_ene)
 192       double precision varia(maxvar)
 193       if (indpdb.eq.0) call chainbuild
 194       time00=MPI_Wtime()
 195       call chainbuild_cart
 196       if (split_ene) then
 197        print *,"Processor",myrank," after chainbuild"
 198        icall=1
 199        call etotal_long(energy_long(0))
 200        write (iout,*) "Printing long range energy"
 201        call enerprint(energy_long(0))
 202        call etotal_short(energy_short(0))
 203        write (iout,*) "Printing short range energy"
 204        call enerprint(energy_short(0))
 205        do i=0,n_ene
 206          energy(i)=energy_long(i)+energy_short(i)
 207          write (iout,*) i,energy_long(i),energy_short(i),energy(i)
 208        enddo
 209        write (iout,*) "Printing long+short range energy"
 210        call enerprint(energy(0))
 211       endif
 212       call etotal(energy(0))
 213       time_ene=MPI_Wtime()-time00
 214       write (iout,*) "Time for energy evaluation",time_ene
 215       print *,"after etotal"
 216       etota = energy(0)
 217       etot =etota
 218       call enerprint(energy(0))
 219       call hairpin(.true.,nharp,iharp)
 220       call secondary2(.true.)
 221       if (minim) then
 222 crc overlap test
 223         if (overlapsc) then
 224           print *, 'Calling OVERLAP_SC'
 225           call overlap_sc(fail)
 226         endif
 227
 228         if (searchsc) then
 229           call sc_move(2,nres-1,10,1d10,nft_sc,etot)
 230           print *,'SC_move',nft_sc,etot
 231           write(iout,*) 'SC_move',nft_sc,etot
 232         endif
 233
 234         if (dccart) then
 235           print *, 'Calling MINIM_DC'
 236           time1=MPI_WTIME()
 237           call minim_dc(etot,iretcode,nfun)
 238         else
 239           if (indpdb.ne.0) then
 240             call bond_regular
 241             call chainbuild
 242           endif
 243           call geom_to_var(nvar,varia)
 244           print *,'Calling MINIMIZE.'
 245           time1=MPI_WTIME()
 246           call minimize(etot,varia,iretcode,nfun)
 247         endif
 248         print *,'SUMSL return code is',iretcode,' eval ',nfun
 249         evals=nfun/(MPI_WTIME()-time1)
 250         print *,'# eval/s',evals
 251         print *,'refstr=',refstr
 252         call hairpin(.true.,nharp,iharp)
 253         call secondary2(.true.)
 254         call etotal(energy(0))
 255         etot = energy(0)
 256         call enerprint(energy(0))
 257
 258         call intout
 259         call briefout(0,etot)
 260         if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 261           write (iout,'(a,i3)') 'SUMSL return code:',iretcode
 262           write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
 263           write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals
 264       else
 265         print *,'refstr=',refstr
 266         if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 267         call briefout(0,etot)
 268       endif
 269       if (outpdb) call pdbout(etot,titel(:50),ipdb)
 270       if (outmol2) call mol2out(etot,titel)
 271       return
 272       end
 273 c---------------------------------------------------------------------------
 274       subroutine exec_regularize
 275       implicit real*8 (a-h,o-z)
 276       include 'DIMENSIONS'
 277 #ifdef MPI
 278       include 'mpif.h'
 279 #endif
 280       include 'COMMON.SETUP'
 281       include 'COMMON.TIME1'
 282       include 'COMMON.INTERACT'
 283       include 'COMMON.NAMES'
 284       include 'COMMON.GEO'
 285       include 'COMMON.HEADER'
 286       include 'COMMON.CONTROL'
 287       include 'COMMON.CONTACTS'
 288       include 'COMMON.CHAIN'
 289       include 'COMMON.VAR'
 290       include 'COMMON.IOUNITS'
 291       include 'COMMON.FFIELD'
 292       include 'COMMON.REMD'
 293       include 'COMMON.MD'
 294       include 'COMMON.SBRIDGE'
 295       double precision energy(0:n_ene)
 296
 297       call gen_dist_constr
 298       call sc_conf
 299       call intout
 300       call regularize(nct-nnt+1,etot,rms,cref(1,nnt,1),iretcode)
 301       call etotal(energy(0))
 302       energy(0)=energy(0)-energy(14)
 303       etot=energy(0)
 304       call enerprint(energy(0))
 305       call intout
 306       call briefout(0,etot)
 307       if (outpdb) call pdbout(etot,titel,ipdb)
 308       if (outmol2) call mol2out(etot,titel(:32))
 309       if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 310       write (iout,'(a,i3)') 'SUMSL return code:',iretcode
 311       return
 312       end
 313 c---------------------------------------------------------------------------
 314       subroutine exec_thread
 315       include 'DIMENSIONS'
 316 #ifdef MP
 317       include "mpif.h"
 318 #endif
 319       include "COMMON.SETUP"
 320       call thread_seq
 321       return
 322       end
 323 c---------------------------------------------------------------------------
 324       subroutine exec_MC
 325       implicit real*8 (a-h,o-z)
 326       include 'DIMENSIONS'
 327       character*10 nodeinfo
 328       double precision varia(maxvar)
 329 #ifdef MPI
 330       include "mpif.h"
 331 #endif
 332       include "COMMON.SETUP"
 333       include 'COMMON.CONTROL'
 334       call mcm_setup
 335       if (minim) then
 336 #ifdef MPI
 337         if (modecalc.eq.3) then
 338           call do_mcm(ipar)
 339         else
 340           call entmcm
 341         endif
 342 #else
 343         if (modecalc.eq.3) then
 344           call do_mcm(ipar)
 345         else
 346           call entmcm
 347         endif
 348 #endif
 349       else
 350         call monte_carlo
 351       endif
 352       return
 353       end
 354 c---------------------------------------------------------------------------
 355       subroutine exec_mult_eeval_or_minim
 356       implicit real*8 (a-h,o-z)
 357       include 'DIMENSIONS'
 358 #ifdef MPI
 359       include 'mpif.h'
 360       dimension muster(mpi_status_size)
 361 #endif
 362       include 'COMMON.SETUP'
 363       include 'COMMON.TIME1'
 364       include 'COMMON.INTERACT'
 365       include 'COMMON.NAMES'
 366       include 'COMMON.GEO'
 367       include 'COMMON.HEADER'
 368       include 'COMMON.CONTROL'
 369       include 'COMMON.CONTACTS'
 370       include 'COMMON.CHAIN'
 371       include 'COMMON.VAR'
 372       include 'COMMON.IOUNITS'
 373       include 'COMMON.FFIELD'
 374       include 'COMMON.REMD'
 375       include 'COMMON.MD'
 376       include 'COMMON.SBRIDGE'
 377       double precision varia(maxvar)
 378       dimension ind(6)
 379       double precision energy(0:max_ene)
 380       logical eof
 381       eof=.false.
 382 #ifdef MPI
 383       if(me.ne.king) then
 384         call minim_mcmf
 385         return
 386       endif
 387
 388       close (intin)
 389       open(intin,file=intinname,status='old')
 390       write (istat,'(a5,20a12)')"#    ",
 391      &  (wname(print_order(i)),i=1,nprint_ene)
 392       if (refstr) then
 393         write (istat,'(a5,20a12)')"#    ",
 394      &   (ename(print_order(i)),i=1,nprint_ene),
 395      &   "ETOT total","RMSD","nat.contact","nnt.contact"
 396       else
 397         write (istat,'(a5,20a12)')"#    ",
 398      &    (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
 399       endif
 400
 401       if (.not.minim) then
 402         do while (.not. eof)
 403           if (read_cart) then
 404             read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
 405             call read_x(intin,*11)
 406 #ifdef MPI
 407 c Broadcast the order to compute internal coordinates to the slaves.
 408             if (nfgtasks.gt.1)
 409      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 410 #endif
 411             call int_from_cart1(.false.)
 412           else
 413             read (intin,'(i5)',end=1100,err=1100) iconf
 414             call read_angles(intin,*11)
 415             call geom_to_var(nvar,varia)
 416             call chainbuild
 417           endif
 418           write (iout,'(a,i7)') 'Conformation #',iconf
 419           call etotal(energy(0))
 420           call briefout(iconf,energy(0))
 421           call enerprint(energy(0))
 422           etot=energy(0)
 423           if (refstr) then
 424             call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 425             write (istat,'(i5,20(f12.3))') iconf,
 426      &      (energy(print_order(i)),i=1,nprint_ene),etot,
 427      &       rms,frac,frac_nn,co
 428 cjlee end
 429           else
 430             write (istat,'(i5,16(f12.3))') iconf,
 431      &     (energy(print_order(i)),i=1,nprint_ene),etot
 432           endif
 433         enddo
 434 1100    continue
 435         goto 1101
 436       endif
 437
 438       mm=0
 439       imm=0
 440       nft=0
 441       ene0=0.0d0
 442       n=0
 443       iconf=0
 444 c      do n=1,nzsc
 445       do while (.not. eof)
 446         mm=mm+1
 447         if (mm.lt.nodes) then
 448           if (read_cart) then
 449             read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
 450             call read_x(intin,*11)
 451 #ifdef MPI
 452 c Broadcast the order to compute internal coordinates to the slaves.
 453             if (nfgtasks.gt.1)
 454      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 455 #endif
 456             call int_from_cart1(.false.)
 457           else
 458             read (intin,'(i5)',end=11,err=11) iconf
 459             call read_angles(intin,*11)
 460             call geom_to_var(nvar,varia)
 461             call chainbuild
 462           endif
 463           write (iout,'(a,i7)') 'Conformation #',iconf
 464           n=n+1
 465          imm=imm+1
 466          ind(1)=1
 467          ind(2)=n
 468          ind(3)=0
 469          ind(4)=0
 470          ind(5)=0
 471          ind(6)=0
 472          ene0=0.0d0
 473          call mpi_send(ind,6,mpi_integer,mm,idint,CG_COMM,
 474      *                  ierr)
 475          call mpi_send(varia,nvar,mpi_double_precision,mm,
 476      *                  idreal,CG_COMM,ierr)
 477          call mpi_send(ene0,1,mpi_double_precision,mm,
 478      *                  idreal,CG_COMM,ierr)
 479 c         print *,'task ',n,' sent to worker ',mm,nvar
 480         else
 481          call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
 482      *                 CG_COMM,muster,ierr)
 483          man=muster(mpi_source)
 484 c         print *,'receiving result from worker ',man,' (',iii1,iii,')'
 485          call mpi_recv(varia,nvar,mpi_double_precision,
 486      *               man,idreal,CG_COMM,muster,ierr)
 487          call mpi_recv(ene,1,
 488      *               mpi_double_precision,man,idreal,
 489      *               CG_COMM,muster,ierr)
 490          call mpi_recv(ene0,1,
 491      *               mpi_double_precision,man,idreal,
 492      *               CG_COMM,muster,ierr)
 493 c         print *,'result received from worker ',man,' sending now'
 494
 495           call var_to_geom(nvar,varia)
 496           call chainbuild
 497           call etotal(energy(0))
 498           iconf=ind(2)
 499           write (iout,*)
 500           write (iout,*)
 501           write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
 502
 503           etot=energy(0)
 504           call enerprint(energy(0))
 505           call briefout(it,etot)
 506 c          if (minim) call briefout(it,etot)
 507           if (refstr) then
 508             call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 509             write (istat,'(i5,19(f12.3))') iconf,
 510      &     (energy(print_order(i)),i=1,nprint_ene),etot,
 511      &     rms,frac,frac_nn,co
 512           else
 513             write (istat,'(i5,15(f12.3))') iconf,
 514      &     (energy(print_order(i)),i=1,nprint_ene),etot
 515           endif
 516
 517           imm=imm-1
 518           if (read_cart) then
 519             read (intin,'(e15.10,e15.5)',end=1101,err=1101) time,ene
 520             call read_x(intin,*11)
 521 #ifdef MPI
 522 c Broadcast the order to compute internal coordinates to the slaves.
 523             if (nfgtasks.gt.1)
 524      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 525 #endif
 526             call int_from_cart1(.false.)
 527           else
 528             read (intin,'(i5)',end=1101,err=1101) iconf
 529             call read_angles(intin,*11)
 530             call geom_to_var(nvar,varia)
 531             call chainbuild
 532           endif
 533           n=n+1
 534           imm=imm+1
 535           ind(1)=1
 536           ind(2)=n
 537           ind(3)=0
 538           ind(4)=0
 539           ind(5)=0
 540           ind(6)=0
 541           call mpi_send(ind,6,mpi_integer,man,idint,CG_COMM,
 542      *                  ierr)
 543           call mpi_send(varia,nvar,mpi_double_precision,man,
 544      *                  idreal,CG_COMM,ierr)
 545           call mpi_send(ene0,1,mpi_double_precision,man,
 546      *                  idreal,CG_COMM,ierr)
 547           nf_mcmf=nf_mcmf+ind(4)
 548           nmin=nmin+1
 549         endif
 550       enddo
 551 11    continue
 552       do j=1,imm
 553         call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
 554      *               CG_COMM,muster,ierr)
 555         man=muster(mpi_source)
 556         call mpi_recv(varia,nvar,mpi_double_precision,
 557      *               man,idreal,CG_COMM,muster,ierr)
 558         call mpi_recv(ene,1,
 559      *               mpi_double_precision,man,idreal,
 560      *               CG_COMM,muster,ierr)
 561         call mpi_recv(ene0,1,
 562      *               mpi_double_precision,man,idreal,
 563      *               CG_COMM,muster,ierr)
 564
 565         call var_to_geom(nvar,varia)
 566         call chainbuild
 567         call etotal(energy(0))
 568         iconf=ind(2)
 569         write (iout,*)
 570         write (iout,*)
 571         write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
 572
 573         etot=energy(0)
 574         call enerprint(energy(0))
 575         call briefout(it,etot)
 576         if (refstr) then
 577           call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 578           write (istat,'(i5,19(f12.3))') iconf,
 579      &   (energy(print_order(i)),i=1,nprint_ene),etot,
 580      &   rms,frac,frac_nn,co
 581         else
 582           write (istat,'(i5,15(f12.3))') iconf,
 583      &    (energy(print_order(i)),i=1,nprint_ene),etot
 584         endif
 585         nmin=nmin+1
 586       enddo
 587 1101  continue
 588       do i=1, nodes-1
 589          ind(1)=0
 590          ind(2)=0
 591          ind(3)=0
 592          ind(4)=0
 593          ind(5)=0
 594          ind(6)=0
 595          call mpi_send(ind,6,mpi_integer,i,idint,CG_COMM,
 596      *                  ierr)
 597       enddo
 598 #else
 599       close (intin)
 600       open(intin,file=intinname,status='old')
 601       write (istat,'(a5,20a12)')"#    ",
 602      &   (wname(print_order(i)),i=1,nprint_ene)
 603       write (istat,'("#    ",20(1pe12.4))')
 604      &   (weights(print_order(i)),i=1,nprint_ene)
 605       if (refstr) then
 606         write (istat,'(a5,20a12)')"#    ",
 607      &   (ename(print_order(i)),i=1,nprint_ene),
 608      &   "ETOT total","RMSD","nat.contact","nnt.contact"
 609       else
 610         write (istat,'(a5,14a12)')"#    ",
 611      &   (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
 612       endif
 613       do while (.not. eof)
 614           if (read_cart) then
 615             read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
 616             call read_x(intin,*11)
 617 #ifdef MPI
 618 c Broadcast the order to compute internal coordinates to the slaves.
 619             if (nfgtasks.gt.1)
 620      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 621 #endif
 622             call int_from_cart1(.false.)
 623           else
 624             read (intin,'(i5)',end=1100,err=1100) iconf
 625             call read_angles(intin,*11)
 626             call geom_to_var(nvar,varia)
 627             call chainbuild
 628           endif
 629         write (iout,'(a,i7)') 'Conformation #',iconf
 630         if (minim) call minimize(etot,varia,iretcode,nfun)
 631         call etotal(energy(0))
 632
 633         etot=energy(0)
 634         call enerprint(energy(0))
 635         if (minim) call briefout(it,etot)
 636         if (refstr) then
 637           call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 638           write (istat,'(i5,18(f12.3))') iconf,
 639      &   (energy(print_order(i)),i=1,nprint_ene),
 640      &   etot,rms,frac,frac_nn,co
 641 cjlee end
 642         else
 643           write (istat,'(i5,14(f12.3))') iconf,
 644      &   (energy(print_order(i)),i=1,nprint_ene),etot
 645         endif
 646       enddo
 647    11 continue
 648 #endif
 649       return
 650       end
 651 c---------------------------------------------------------------------------
 652       subroutine exec_checkgrad
 653       implicit real*8 (a-h,o-z)
 654       include 'DIMENSIONS'
 655 #ifdef MPI
 656       include 'mpif.h'
 657 #endif
 658       include 'COMMON.SETUP'
 659       include 'COMMON.TIME1'
 660       include 'COMMON.INTERACT'
 661       include 'COMMON.NAMES'
 662       include 'COMMON.GEO'
 663       include 'COMMON.HEADER'
 664       include 'COMMON.CONTROL'
 665       include 'COMMON.CONTACTS'
 666       include 'COMMON.CHAIN'
 667       include 'COMMON.VAR'
 668       include 'COMMON.IOUNITS'
 669       include 'COMMON.FFIELD'
 670       include 'COMMON.REMD'
 671       include 'COMMON.MD'
 672       include 'COMMON.SBRIDGE'
 673       common /srutu/ icall
 674       double precision energy(0:max_ene)
 675 c      do i=2,nres
 676 c        vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
 677 c        if (itype(i).ne.10)
 678 c     &      vbld(i+nres)=vbld(i+nres)+ran_number(-0.001d0,0.001d0)
 679 c      enddo
 680       if (indpdb.eq.0) call chainbuild
 681 c      do i=0,nres
 682 c        do j=1,3
 683 c          dc(j,i)=dc(j,i)+ran_number(-0.2d0,0.2d0)
 684 c        enddo
 685 c      enddo
 686 c      do i=1,nres-1
 687 c        if (itype(i).ne.10) then
 688 c          do j=1,3
 689 c            dc(j,i+nres)=dc(j,i+nres)+ran_number(-0.2d0,0.2d0)
 690 c          enddo
 691 c        endif
 692 c      enddo
 693 c      do j=1,3
 694 c        dc(j,0)=ran_number(-0.2d0,0.2d0)
 695 c      enddo
 696       usampl=.true.
 697       totT=1.d0
 698       eq_time=0.0d0
 699       call read_fragments
 700       call chainbuild_cart
 701       call cartprint
 702       call intout
 703       icall=1
 704       call etotal(energy(0))
 705       etot = energy(0)
 706       call enerprint(energy(0))
 707       write (iout,*) "Uconst",Uconst," Uconst_back",uconst_back
 708       print *,'icheckgrad=',icheckgrad
 709       goto (10,20,30) icheckgrad
 710   10  print *,'kurwa0'
 711       call check_ecartint
 712       print *,'kurwa'
 713       call check_ecartint
 714       return
 715   20  print *,'ja pierdole'
 716       call check_cartgrad
 717       call check_cartgrad
 718       return
 719   30  call check_eint
 720       return
 721       end
 722 c---------------------------------------------------------------------------
 723       subroutine exec_map
 724 C Energy maps
 725       call map_read
 726       call map
 727       return
 728       end
 729 c---------------------------------------------------------------------------
 730       subroutine exec_CSA
 731 #ifdef MPI
 732       include "mpif.h"
 733 #endif
 734       include 'DIMENSIONS'
 735       include 'COMMON.IOUNITS'
 736 C Conformational Space Annealling programmed by Jooyoung Lee.
 737 C This method works only with parallel machines!
 738 #ifdef MPI
 739       call together
 740 #else
 741       write (iout,*) "CSA works on parallel machines only"
 742 #endif
 743       return
 744       end
 745 c---------------------------------------------------------------------------
 746       subroutine exec_softreg
 747       include 'DIMENSIONS'
 748       include 'COMMON.IOUNITS'
 749       include 'COMMON.CONTROL'
 750       double precision energy(0:max_ene)
 751       call chainbuild
 752       call etotal(energy(0))
 753       call enerprint(energy(0))
 754       if (.not.lsecondary) then
 755         write(iout,*) 'Calling secondary structure recognition'
 756         call secondary2(debug)
 757       else
 758         write(iout,*) 'Using secondary structure supplied in pdb'
 759       endif
 760
 761       call softreg
 762
 763       call etotal(energy(0))
 764       etot=energy(0)
 765       call enerprint(energy(0))
 766       call intout
 767       call briefout(0,etot)
 768       call secondary2(.true.)
 769       if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 770       return
 771       end