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