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