source/unres/src_MD/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  03/28/12 23:29 by czarek'
  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         call exec_MREMD
 107       else
 108         write (iout,'(a)') 'This calculation type is not supported',
 109      &   ModeCalc
 110       endif
 111 #ifdef MPI
 112       endif
 113 C Finish task.
 114       if (fg_rank.eq.0) call finish_task
 115 c      call memmon_print_usage()
 116 #ifdef TIMING
 117        call print_detailed_timing
 118 #endif
 119       call MPI_Finalize(ierr)
 120       stop 'Bye Bye...'
 121 #else
 122       call dajczas(tcpu(),hrtime,mintime,sectime)
 123       stop '********** Program terminated normally.'
 124 #endif
 125       end
 126 c--------------------------------------------------------------------------
 127       subroutine exec_MD
 128       include 'DIMENSIONS'
 129 #ifdef MPI
 130       include "mpif.h"
 131 #endif
 132       include 'COMMON.SETUP'
 133       include 'COMMON.CONTROL'
 134       include 'COMMON.IOUNITS'
 135       if (me.eq.king .or. .not. out1file)
 136      &   write (iout,*) "Calling chainbuild"
 137       call chainbuild
 138       call MD
 139       return
 140       end
 141 c---------------------------------------------------------------------------
 142       subroutine exec_MREMD
 143       include 'DIMENSIONS'
 144 #ifdef MPI
 145       include "mpif.h"
 146       include 'COMMON.SETUP'
 147       include 'COMMON.CONTROL'
 148       include 'COMMON.IOUNITS'
 149       include 'COMMON.REMD'
 150       if (me.eq.king .or. .not. out1file)
 151      &   write (iout,*) "Calling chainbuild"
 152       call chainbuild
 153       if (me.eq.king .or. .not. out1file)
 154      &   write (iout,*) "Calling REMD"
 155       if (remd_mlist) then
 156         call MREMD
 157       else
 158         do i=1,nrep
 159           remd_m(i)=1
 160         enddo
 161         call MREMD
 162       endif
 163 #else
 164       write (iout,*) "MREMD works on parallel machines only"
 165 #endif
 166       return
 167       end
 168 c---------------------------------------------------------------------------
 169       subroutine exec_eeval_or_minim
 170       implicit real*8 (a-h,o-z)
 171       include 'DIMENSIONS'
 172 #ifdef MPI
 173       include 'mpif.h'
 174 #endif
 175       include 'COMMON.SETUP'
 176       include 'COMMON.TIME1'
 177       include 'COMMON.INTERACT'
 178       include 'COMMON.NAMES'
 179       include 'COMMON.GEO'
 180       include 'COMMON.HEADER'
 181       include 'COMMON.CONTROL'
 182       include 'COMMON.CONTACTS'
 183       include 'COMMON.CHAIN'
 184       include 'COMMON.VAR'
 185       include 'COMMON.IOUNITS'
 186       include 'COMMON.FFIELD'
 187       include 'COMMON.REMD'
 188       include 'COMMON.MD'
 189       include 'COMMON.SBRIDGE'
 190       common /srutu/ icall
 191       double precision energy(0:n_ene)
 192       double precision energy_long(0:n_ene),energy_short(0:n_ene)
 193       double precision varia(maxvar)
 194       if (indpdb.eq.0) call chainbuild
 195 #ifdef MPI
 196       time00=MPI_Wtime()
 197 #else
 198       time00=tcpu()
 199 #endif
 200       call chainbuild_cart
 201       if (split_ene) then
 202        print *,"Processor",myrank," after chainbuild"
 203        icall=1
 204        call etotal_long(energy_long(0))
 205        write (iout,*) "Printing long range energy"
 206        call enerprint(energy_long(0))
 207        call etotal_short(energy_short(0))
 208        write (iout,*) "Printing short range energy"
 209        call enerprint(energy_short(0))
 210        do i=0,n_ene
 211          energy(i)=energy_long(i)+energy_short(i)
 212          write (iout,*) i,energy_long(i),energy_short(i),energy(i)
 213        enddo
 214        write (iout,*) "Printing long+short range energy"
 215        call enerprint(energy(0))
 216       endif
 217       call etotal(energy(0))
 218 #ifdef MPI
 219       time_ene=MPI_Wtime()-time00
 220 #else
 221       time_ene=tcpu()-time00
 222 #endif
 223       write (iout,*) "Time for energy evaluation",time_ene
 224       print *,"after etotal"
 225       etota = energy(0)
 226       etot =etota
 227       call enerprint(energy(0))
 228       call hairpin(.true.,nharp,iharp)
 229       call secondary2(.true.)
 230       if (minim) then
 231 crc overlap test
 232         if (overlapsc) then
 233           print *, 'Calling OVERLAP_SC'
 234           call overlap_sc(fail)
 235         endif
 236
 237         if (searchsc) then
 238           call sc_move(2,nres-1,10,1d10,nft_sc,etot)
 239           print *,'SC_move',nft_sc,etot
 240           write(iout,*) 'SC_move',nft_sc,etot
 241         endif
 242
 243         if (dccart) then
 244           print *, 'Calling MINIM_DC'
 245 #ifdef MPI
 246           time1=MPI_WTIME()
 247 #else
 248           time1=tcpu()
 249 #endif
 250           call minim_dc(etot,iretcode,nfun)
 251         else
 252           if (indpdb.ne.0) then
 253             call bond_regular
 254             call chainbuild
 255           endif
 256           call geom_to_var(nvar,varia)
 257           print *,'Calling MINIMIZE.'
 258 #ifdef MPI
 259           time1=MPI_WTIME()
 260 #else
 261           time1=tcpu()
 262 #endif
 263           call minimize(etot,varia,iretcode,nfun)
 264         endif
 265         print *,'SUMSL return code is',iretcode,' eval ',nfun
 266 #ifdef MPI
 267         evals=nfun/(MPI_WTIME()-time1)
 268 #else
 269         evals=nfun/(tcpu()-time1)
 270 #endif
 271         print *,'# eval/s',evals
 272         print *,'refstr=',refstr
 273         call hairpin(.true.,nharp,iharp)
 274         call secondary2(.true.)
 275         call etotal(energy(0))
 276         etot = energy(0)
 277         call enerprint(energy(0))
 278
 279         call intout
 280         call briefout(0,etot)
 281         if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 282           write (iout,'(a,i3)') 'SUMSL return code:',iretcode
 283           write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
 284           write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals
 285       else
 286         print *,'refstr=',refstr
 287         if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 288         call briefout(0,etot)
 289       endif
 290       if (outpdb) call pdbout(etot,titel(:32),ipdb)
 291       if (outmol2) call mol2out(etot,titel(:32))
 292       return
 293       end
 294 c---------------------------------------------------------------------------
 295       subroutine exec_regularize
 296       implicit real*8 (a-h,o-z)
 297       include 'DIMENSIONS'
 298 #ifdef MPI
 299       include 'mpif.h'
 300 #endif
 301       include 'COMMON.SETUP'
 302       include 'COMMON.TIME1'
 303       include 'COMMON.INTERACT'
 304       include 'COMMON.NAMES'
 305       include 'COMMON.GEO'
 306       include 'COMMON.HEADER'
 307       include 'COMMON.CONTROL'
 308       include 'COMMON.CONTACTS'
 309       include 'COMMON.CHAIN'
 310       include 'COMMON.VAR'
 311       include 'COMMON.IOUNITS'
 312       include 'COMMON.FFIELD'
 313       include 'COMMON.REMD'
 314       include 'COMMON.MD'
 315       include 'COMMON.SBRIDGE'
 316       double precision energy(0:n_ene)
 317
 318       call gen_dist_constr
 319       call sc_conf
 320       call intout
 321       call regularize(nct-nnt+1,etot,rms,cref(1,nnt),iretcode)
 322       call etotal(energy(0))
 323       energy(0)=energy(0)-energy(14)
 324       etot=energy(0)
 325       call enerprint(energy(0))
 326       call intout
 327       call briefout(0,etot)
 328       if (outpdb) call pdbout(etot,titel(:32),ipdb)
 329       if (outmol2) call mol2out(etot,titel(:32))
 330       if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 331       write (iout,'(a,i3)') 'SUMSL return code:',iretcode
 332       return
 333       end
 334 c---------------------------------------------------------------------------
 335       subroutine exec_thread
 336       include 'DIMENSIONS'
 337 #ifdef MP
 338       include "mpif.h"
 339 #endif
 340       include "COMMON.SETUP"
 341       call thread_seq
 342       return
 343       end
 344 c---------------------------------------------------------------------------
 345       subroutine exec_MC
 346       implicit real*8 (a-h,o-z)
 347       include 'DIMENSIONS'
 348       character*10 nodeinfo
 349       double precision varia(maxvar)
 350 #ifdef MPI
 351       include "mpif.h"
 352 #endif
 353       include "COMMON.SETUP"
 354       include 'COMMON.CONTROL'
 355       call mcm_setup
 356       if (minim) then
 357 #ifdef MPI
 358         if (modecalc.eq.3) then
 359           call do_mcm(ipar)
 360         else
 361           call entmcm
 362         endif
 363 #else
 364         if (modecalc.eq.3) then
 365           call do_mcm(ipar)
 366         else
 367           call entmcm
 368         endif
 369 #endif
 370       else
 371         call monte_carlo
 372       endif
 373       return
 374       end
 375 c---------------------------------------------------------------------------
 376       subroutine exec_mult_eeval_or_minim
 377       implicit real*8 (a-h,o-z)
 378       include 'DIMENSIONS'
 379 #ifdef MPI
 380       include 'mpif.h'
 381       dimension muster(mpi_status_size)
 382 #endif
 383       include 'COMMON.SETUP'
 384       include 'COMMON.TIME1'
 385       include 'COMMON.INTERACT'
 386       include 'COMMON.NAMES'
 387       include 'COMMON.GEO'
 388       include 'COMMON.HEADER'
 389       include 'COMMON.CONTROL'
 390       include 'COMMON.CONTACTS'
 391       include 'COMMON.CHAIN'
 392       include 'COMMON.VAR'
 393       include 'COMMON.IOUNITS'
 394       include 'COMMON.FFIELD'
 395       include 'COMMON.REMD'
 396       include 'COMMON.MD'
 397       include 'COMMON.SBRIDGE'
 398       double precision varia(maxvar)
 399       dimension ind(6)
 400       double precision energy(0:max_ene)
 401       logical eof
 402       eof=.false.
 403 #ifdef MPI
 404       if(me.ne.king) then
 405         call minim_mcmf
 406         return
 407       endif
 408
 409       close (intin)
 410       open(intin,file=intinname,status='old')
 411       write (istat,'(a5,20a12)')"#    ",
 412      &  (wname(print_order(i)),i=1,nprint_ene)
 413       if (refstr) then
 414         write (istat,'(a5,20a12)')"#    ",
 415      &   (ename(print_order(i)),i=1,nprint_ene),
 416      &   "ETOT total","RMSD","nat.contact","nnt.contact"
 417       else
 418         write (istat,'(a5,20a12)')"#    ",
 419      &    (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
 420       endif
 421
 422       if (.not.minim) then
 423         do while (.not. eof)
 424           if (read_cart) then
 425             read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
 426             call read_x(intin,*11)
 427 #ifdef MPI
 428 c Broadcast the order to compute internal coordinates to the slaves.
 429             if (nfgtasks.gt.1)
 430      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 431 #endif
 432             call int_from_cart1(.false.)
 433           else
 434             read (intin,'(i5)',end=1100,err=1100) iconf
 435             call read_angles(intin,*11)
 436             call geom_to_var(nvar,varia)
 437             call chainbuild
 438           endif
 439           write (iout,'(a,i7)') 'Conformation #',iconf
 440           call etotal(energy(0))
 441           call briefout(iconf,energy(0))
 442           call enerprint(energy(0))
 443           etot=energy(0)
 444           if (refstr) then
 445             call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 446             write (istat,'(i5,20(f12.3))') iconf,
 447      &      (energy(print_order(i)),i=1,nprint_ene),etot,
 448      &       rms,frac,frac_nn,co
 449 cjlee end
 450           else
 451             write (istat,'(i5,16(f12.3))') iconf,
 452      &     (energy(print_order(i)),i=1,nprint_ene),etot
 453           endif
 454         enddo
 455 1100    continue
 456         goto 1101
 457       endif
 458
 459       mm=0
 460       imm=0
 461       nft=0
 462       ene0=0.0d0
 463       n=0
 464       iconf=0
 465 c      do n=1,nzsc
 466       do while (.not. eof)
 467         mm=mm+1
 468         if (mm.lt.nodes) then
 469           if (read_cart) then
 470             read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
 471             call read_x(intin,*11)
 472 #ifdef MPI
 473 c Broadcast the order to compute internal coordinates to the slaves.
 474             if (nfgtasks.gt.1)
 475      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 476 #endif
 477             call int_from_cart1(.false.)
 478           else
 479             read (intin,'(i5)',end=11,err=11) iconf
 480             call read_angles(intin,*11)
 481             call geom_to_var(nvar,varia)
 482             call chainbuild
 483           endif
 484           write (iout,'(a,i7)') 'Conformation #',iconf
 485           n=n+1
 486          imm=imm+1
 487          ind(1)=1
 488          ind(2)=n
 489          ind(3)=0
 490          ind(4)=0
 491          ind(5)=0
 492          ind(6)=0
 493          ene0=0.0d0
 494          call mpi_send(ind,6,mpi_integer,mm,idint,CG_COMM,
 495      *                  ierr)
 496          call mpi_send(varia,nvar,mpi_double_precision,mm,
 497      *                  idreal,CG_COMM,ierr)
 498          call mpi_send(ene0,1,mpi_double_precision,mm,
 499      *                  idreal,CG_COMM,ierr)
 500 c         print *,'task ',n,' sent to worker ',mm,nvar
 501         else
 502          call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
 503      *                 CG_COMM,muster,ierr)
 504          man=muster(mpi_source)
 505 c         print *,'receiving result from worker ',man,' (',iii1,iii,')'
 506          call mpi_recv(varia,nvar,mpi_double_precision,
 507      *               man,idreal,CG_COMM,muster,ierr)
 508          call mpi_recv(ene,1,
 509      *               mpi_double_precision,man,idreal,
 510      *               CG_COMM,muster,ierr)
 511          call mpi_recv(ene0,1,
 512      *               mpi_double_precision,man,idreal,
 513      *               CG_COMM,muster,ierr)
 514 c         print *,'result received from worker ',man,' sending now'
 515
 516           call var_to_geom(nvar,varia)
 517           call chainbuild
 518           call etotal(energy(0))
 519           iconf=ind(2)
 520           write (iout,*)
 521           write (iout,*)
 522           write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
 523
 524           etot=energy(0)
 525           call enerprint(energy(0))
 526           call briefout(it,etot)
 527 c          if (minim) call briefout(it,etot)
 528           if (refstr) then
 529             call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 530             write (istat,'(i5,19(f12.3))') iconf,
 531      &     (energy(print_order(i)),i=1,nprint_ene),etot,
 532      &     rms,frac,frac_nn,co
 533           else
 534             write (istat,'(i5,15(f12.3))') iconf,
 535      &     (energy(print_order(i)),i=1,nprint_ene),etot
 536           endif
 537
 538           imm=imm-1
 539           if (read_cart) then
 540             read (intin,'(e15.10,e15.5)',end=1101,err=1101) time,ene
 541             call read_x(intin,*11)
 542 #ifdef MPI
 543 c Broadcast the order to compute internal coordinates to the slaves.
 544             if (nfgtasks.gt.1)
 545      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 546 #endif
 547             call int_from_cart1(.false.)
 548           else
 549             read (intin,'(i5)',end=1101,err=1101) iconf
 550             call read_angles(intin,*11)
 551             call geom_to_var(nvar,varia)
 552             call chainbuild
 553           endif
 554           n=n+1
 555           imm=imm+1
 556           ind(1)=1
 557           ind(2)=n
 558           ind(3)=0
 559           ind(4)=0
 560           ind(5)=0
 561           ind(6)=0
 562           call mpi_send(ind,6,mpi_integer,man,idint,CG_COMM,
 563      *                  ierr)
 564           call mpi_send(varia,nvar,mpi_double_precision,man,
 565      *                  idreal,CG_COMM,ierr)
 566           call mpi_send(ene0,1,mpi_double_precision,man,
 567      *                  idreal,CG_COMM,ierr)
 568           nf_mcmf=nf_mcmf+ind(4)
 569           nmin=nmin+1
 570         endif
 571       enddo
 572 11    continue
 573       do j=1,imm
 574         call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
 575      *               CG_COMM,muster,ierr)
 576         man=muster(mpi_source)
 577         call mpi_recv(varia,nvar,mpi_double_precision,
 578      *               man,idreal,CG_COMM,muster,ierr)
 579         call mpi_recv(ene,1,
 580      *               mpi_double_precision,man,idreal,
 581      *               CG_COMM,muster,ierr)
 582         call mpi_recv(ene0,1,
 583      *               mpi_double_precision,man,idreal,
 584      *               CG_COMM,muster,ierr)
 585
 586         call var_to_geom(nvar,varia)
 587         call chainbuild
 588         call etotal(energy(0))
 589         iconf=ind(2)
 590         write (iout,*)
 591         write (iout,*)
 592         write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
 593
 594         etot=energy(0)
 595         call enerprint(energy(0))
 596         call briefout(it,etot)
 597         if (refstr) then
 598           call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 599           write (istat,'(i5,19(f12.3))') iconf,
 600      &   (energy(print_order(i)),i=1,nprint_ene),etot,
 601      &   rms,frac,frac_nn,co
 602         else
 603           write (istat,'(i5,15(f12.3))') iconf,
 604      &    (energy(print_order(i)),i=1,nprint_ene),etot
 605         endif
 606         nmin=nmin+1
 607       enddo
 608 1101  continue
 609       do i=1, nodes-1
 610          ind(1)=0
 611          ind(2)=0
 612          ind(3)=0
 613          ind(4)=0
 614          ind(5)=0
 615          ind(6)=0
 616          call mpi_send(ind,6,mpi_integer,i,idint,CG_COMM,
 617      *                  ierr)
 618       enddo
 619 #else
 620       close (intin)
 621       open(intin,file=intinname,status='old')
 622       write (istat,'(a5,20a12)')"#    ",
 623      &   (wname(print_order(i)),i=1,nprint_ene)
 624       write (istat,'("#    ",20(1pe12.4))')
 625      &   (weights(print_order(i)),i=1,nprint_ene)
 626       if (refstr) then
 627         write (istat,'(a5,20a12)')"#    ",
 628      &   (ename(print_order(i)),i=1,nprint_ene),
 629      &   "ETOT total","RMSD","nat.contact","nnt.contact"
 630       else
 631         write (istat,'(a5,14a12)')"#    ",
 632      &   (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
 633       endif
 634       do while (.not. eof)
 635           if (read_cart) then
 636             read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
 637             call read_x(intin,*11)
 638 #ifdef MPI
 639 c Broadcast the order to compute internal coordinates to the slaves.
 640             if (nfgtasks.gt.1)
 641      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 642 #endif
 643             call int_from_cart1(.false.)
 644           else
 645             read (intin,'(i5)',end=1100,err=1100) iconf
 646             call read_angles(intin,*11)
 647             call geom_to_var(nvar,varia)
 648             call chainbuild
 649           endif
 650         write (iout,'(a,i7)') 'Conformation #',iconf
 651         if (minim) call minimize(etot,varia,iretcode,nfun)
 652         call etotal(energy(0))
 653
 654         etot=energy(0)
 655         call enerprint(energy(0))
 656         if (minim) call briefout(it,etot)
 657         if (refstr) then
 658           call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 659           write (istat,'(i5,18(f12.3))') iconf,
 660      &   (energy(print_order(i)),i=1,nprint_ene),
 661      &   etot,rms,frac,frac_nn,co
 662 cjlee end
 663         else
 664           write (istat,'(i5,14(f12.3))') iconf,
 665      &   (energy(print_order(i)),i=1,nprint_ene),etot
 666         endif
 667       enddo
 668    11 continue
 669  1100 continue
 670 #endif
 671       return
 672       end
 673 c---------------------------------------------------------------------------
 674       subroutine exec_checkgrad
 675       implicit real*8 (a-h,o-z)
 676       include 'DIMENSIONS'
 677 #ifdef MPI
 678       include 'mpif.h'
 679 #endif
 680       include 'COMMON.SETUP'
 681       include 'COMMON.TIME1'
 682       include 'COMMON.INTERACT'
 683       include 'COMMON.NAMES'
 684       include 'COMMON.GEO'
 685       include 'COMMON.HEADER'
 686       include 'COMMON.CONTROL'
 687       include 'COMMON.CONTACTS'
 688       include 'COMMON.CHAIN'
 689       include 'COMMON.VAR'
 690       include 'COMMON.IOUNITS'
 691       include 'COMMON.FFIELD'
 692       include 'COMMON.REMD'
 693       include 'COMMON.MD'
 694       include 'COMMON.SBRIDGE'
 695       common /srutu/ icall
 696       double precision energy(0:max_ene)
 697 c      do i=2,nres
 698 c        vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
 699 c        if (itype(i).ne.10)
 700 c     &      vbld(i+nres)=vbld(i+nres)+ran_number(-0.001d0,0.001d0)
 701 c      enddo
 702       if (indpdb.eq.0) call chainbuild
 703 c      do i=0,nres
 704 c        do j=1,3
 705 c          dc(j,i)=dc(j,i)+ran_number(-0.2d0,0.2d0)
 706 c        enddo
 707 c      enddo
 708 c      do i=1,nres-1
 709 c        if (itype(i).ne.10) then
 710 c          do j=1,3
 711 c            dc(j,i+nres)=dc(j,i+nres)+ran_number(-0.2d0,0.2d0)
 712 c          enddo
 713 c        endif
 714 c      enddo
 715 c      do j=1,3
 716 c        dc(j,0)=ran_number(-0.2d0,0.2d0)
 717 c      enddo
 718       usampl=.true.
 719       totT=1.d0
 720       eq_time=0.0d0
 721       call read_fragments
 722       read(inp,*) t_bath
 723       call rescale_weights(t_bath)
 724       call chainbuild_cart
 725       call cartprint
 726       call intout
 727       icall=1
 728       call etotal(energy(0))
 729       etot = energy(0)
 730       call enerprint(energy(0))
 731       write (iout,*) "Uconst",Uconst," Uconst_back",uconst_back
 732       print *,'icheckgrad=',icheckgrad
 733       goto (10,20,30) icheckgrad
 734   10  call check_ecartint
 735       return
 736   20  call check_cartgrad
 737       return
 738   30  call check_eint
 739       return
 740       end
 741 c---------------------------------------------------------------------------
 742       subroutine exec_map
 743 C Energy maps
 744       call map_read
 745       call map
 746       return
 747       end
 748 c---------------------------------------------------------------------------
 749       subroutine exec_CSA
 750 #ifdef MPI
 751       include "mpif.h"
 752 #endif
 753       include 'DIMENSIONS'
 754       include 'COMMON.IOUNITS'
 755 C Conformational Space Annealling programmed by Jooyoung Lee.
 756 C This method works only with parallel machines!
 757 #ifdef MPI
 758 csa      call together
 759       write (iout,*) "CSA is not supported in this version"
 760 #else
 761 csa      write (iout,*) "CSA works on parallel machines only"
 762       write (iout,*) "CSA is not supported in this version"
 763 #endif
 764       return
 765       end
 766 c---------------------------------------------------------------------------
 767       subroutine exec_softreg
 768       implicit real*8 (a-h,o-z)
 769       include 'DIMENSIONS'
 770       include 'COMMON.IOUNITS'
 771       include 'COMMON.CONTROL'
 772       double precision energy(0:max_ene)
 773       logical debug /.false./
 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