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