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:n_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       if (read_cart) then
 411          iconf=0
 412 #ifdef AIX
 413          call xdrfopen_(ixdrf,intinname, "r", iret)
 414 #else
 415          call xdrfopen(ixdrf,intinname, "r", iret)
 416 #endif
 417       else
 418          open(intin,file=intinname,status='old')
 419       endif
 420       write (istat,'(a5,30a12)')"#    ",
 421      &  (wname(print_order(i)),i=1,nprint_ene)
 422       if (refstr) then
 423         write (istat,'(a5,30a12)')"#    ",
 424      &   (ename(print_order(i)),i=1,nprint_ene),
 425      &   "ETOT total","RMSD","nat.contact","nnt.contact","cont.order"
 426       else
 427         write (istat,'(a5,30a12)')"#    ",
 428      &    (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
 429       endif
 430
 431       if (.not.minim) then
 432         do while (.not. eof)
 433           if (read_cart) then
 434             call read_cx(ixdrf,*1100)
 435             iconf=iconf+1
 436           else
 437             read (intin,'(i5)',end=1100,err=1100) iconf
 438             call read_angles(intin,*11)
 439             call geom_to_var(nvar,varia)
 440             call chainbuild
 441           endif
 442           write (iout,'(/a,i7)') 'Conformation #',iconf
 443           call etotal(energy(0))
 444           call briefout(iconf,energy(0))
 445           call enerprint(energy(0))
 446           etot=energy(0)
 447           if (refstr) then
 448             call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 449             write (istat,'(i5,30(f12.3))') iconf,
 450      &      (energy(print_order(i)),i=1,nprint_ene),etot,
 451      &       rms,frac,frac_nn,co
 452 cjlee end
 453           else
 454             write (istat,'(i5,30(f12.3))') iconf,
 455      &     (energy(print_order(i)),i=1,nprint_ene),etot
 456           endif
 457         enddo
 458 1100    continue
 459         goto 1101
 460       endif
 461
 462       mm=0
 463       imm=0
 464       nft=0
 465       ene0=0.0d0
 466       n=0
 467       iconf=0
 468 c      do n=1,nzsc
 469       do while (.not. eof)
 470         mm=mm+1
 471         if (mm.lt.nodes) then
 472           if (read_cart) then
 473             call read_cx(ixdrf,*11)
 474             iconf=iconf+1
 475             call geom_to_var(nvar,varia)
 476           else
 477             read (intin,'(i5)',end=11,err=11) iconf
 478             call read_angles(intin,*11)
 479             call geom_to_var(nvar,varia)
 480             call chainbuild
 481           endif
 482
 483           n=n+1
 484           write (iout,*) 'Conformation #',iconf,' read'
 485          imm=imm+1
 486          ind(1)=1
 487          ind(2)=n
 488          ind(3)=0
 489          ind(4)=0
 490          ind(5)=0
 491          ind(6)=0
 492          ene0=0.0d0
 493          call mpi_send(ind,6,mpi_integer,mm,idint,CG_COMM,
 494      *                  ierr)
 495          call mpi_send(varia,nvar,mpi_double_precision,mm,
 496      *                  idreal,CG_COMM,ierr)
 497          call mpi_send(ene0,1,mpi_double_precision,mm,
 498      *                  idreal,CG_COMM,ierr)
 499 c         print *,'task ',n,' sent to worker ',mm,nvar
 500         else
 501          call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
 502      *                 CG_COMM,muster,ierr)
 503          man=muster(mpi_source)
 504 c         print *,'receiving result from worker ',man,' (',iii1,iii,')'
 505          call mpi_recv(varia,nvar,mpi_double_precision,
 506      *               man,idreal,CG_COMM,muster,ierr)
 507          call mpi_recv(ene,1,
 508      *               mpi_double_precision,man,idreal,
 509      *               CG_COMM,muster,ierr)
 510          call mpi_recv(ene0,1,
 511      *               mpi_double_precision,man,idreal,
 512      *               CG_COMM,muster,ierr)
 513 c         print *,'result received from worker ',man,' sending now'
 514
 515           call var_to_geom(nvar,varia)
 516           call chainbuild
 517           call etotal(energy(0))
 518           iconf=ind(2)
 519           write (iout,*)
 520           write (iout,*)
 521           write (iout,*) 'Conformation #',iconf," sumsl return code ",
 522      &                      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,'(i5,30(f12.3))') iconf,
 531      &     (energy(print_order(i)),i=1,nprint_ene),etot,
 532      &     rms,frac,frac_nn,co
 533           else
 534             write (istat,'(i5,30(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             call read_cx(ixdrf,*11)
 541             iconf=iconf+1
 542             call geom_to_var(nvar,varia)
 543           else
 544             read (intin,'(i5)',end=11,err=11) iconf
 545             call read_angles(intin,*11)
 546             call geom_to_var(nvar,varia)
 547             call chainbuild
 548           endif
 549           n=n+1
 550           write (iout,*) 'Conformation #',iconf,' read'
 551           imm=imm+1
 552           ind(1)=1
 553           ind(2)=n
 554           ind(3)=0
 555           ind(4)=0
 556           ind(5)=0
 557           ind(6)=0
 558           call mpi_send(ind,6,mpi_integer,man,idint,CG_COMM,
 559      *                  ierr)
 560           call mpi_send(varia,nvar,mpi_double_precision,man,
 561      *                  idreal,CG_COMM,ierr)
 562           call mpi_send(ene0,1,mpi_double_precision,man,
 563      *                  idreal,CG_COMM,ierr)
 564           nf_mcmf=nf_mcmf+ind(4)
 565           nmin=nmin+1
 566         endif
 567       enddo
 568 11    continue
 569       do j=1,imm
 570         call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
 571      *               CG_COMM,muster,ierr)
 572         man=muster(mpi_source)
 573         call mpi_recv(varia,nvar,mpi_double_precision,
 574      *               man,idreal,CG_COMM,muster,ierr)
 575         call mpi_recv(ene,1,
 576      *               mpi_double_precision,man,idreal,
 577      *               CG_COMM,muster,ierr)
 578         call mpi_recv(ene0,1,
 579      *               mpi_double_precision,man,idreal,
 580      *               CG_COMM,muster,ierr)
 581
 582         call var_to_geom(nvar,varia)
 583         call chainbuild
 584         call etotal(energy(0))
 585         iconf=ind(2)
 586         write (iout,*)
 587         write (iout,*)
 588         write (iout,*) 'Conformation #',iconf," sumsl return code ",
 589      &                  ind(5)
 590
 591         etot=energy(0)
 592         call enerprint(energy(0))
 593         call briefout(it,etot)
 594         if (refstr) then
 595           call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 596           write (istat,'(i5,30(f12.3))') iconf,
 597      &   (energy(print_order(i)),i=1,nprint_ene),etot,
 598      &   rms,frac,frac_nn,co
 599         else
 600           write (istat,'(i5,30(f12.3))') iconf,
 601      &    (energy(print_order(i)),i=1,nprint_ene),etot
 602         endif
 603         nmin=nmin+1
 604       enddo
 605 1101  continue
 606       do i=1, nodes-1
 607          ind(1)=0
 608          ind(2)=0
 609          ind(3)=0
 610          ind(4)=0
 611          ind(5)=0
 612          ind(6)=0
 613          call mpi_send(ind,6,mpi_integer,i,idint,CG_COMM,
 614      *                  ierr)
 615       enddo
 616 #else
 617       close (intin)
 618       open(intin,file=intinname,status='old')
 619       write (istat,'(a5,20a12)')"#    ",
 620      &   (wname(print_order(i)),i=1,nprint_ene)
 621       write (istat,'("#    ",20(1pe12.4))')
 622      &   (weights(print_order(i)),i=1,nprint_ene)
 623       if (refstr) then
 624         write (istat,'(a5,20a12)')"#    ",
 625      &   (ename(print_order(i)),i=1,nprint_ene),
 626      &   "ETOT total","RMSD","nat.contact","nnt.contact"
 627       else
 628         write (istat,'(a5,14a12)')"#    ",
 629      &   (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
 630       endif
 631       do while (.not. eof)
 632           if (read_cart) then
 633             read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
 634             call read_x(intin,*11)
 635             call int_from_cart1(.false.)
 636           else
 637             read (intin,'(i5)',end=1100,err=1100) iconf
 638             call read_angles(intin,*11)
 639             call geom_to_var(nvar,varia)
 640             call chainbuild
 641           endif
 642         write (iout,'(a,i7)') 'Conformation #',iconf
 643         if (minim) call minimize(etot,varia,iretcode,nfun)
 644         call etotal(energy(0))
 645
 646         etot=energy(0)
 647         call enerprint(energy(0))
 648         if (minim) call briefout(it,etot)
 649         if (refstr) then
 650           call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 651           write (istat,'(i5,18(f12.3))') iconf,
 652      &   (energy(print_order(i)),i=1,nprint_ene),
 653      &   etot,rms,frac,frac_nn,co
 654 cjlee end
 655         else
 656           write (istat,'(i5,14(f12.3))') iconf,
 657      &   (energy(print_order(i)),i=1,nprint_ene),etot
 658         endif
 659       enddo
 660    11 continue
 661  1100 continue
 662 #endif
 663       return
 664       end
 665 c---------------------------------------------------------------------------
 666       subroutine exec_checkgrad
 667       implicit real*8 (a-h,o-z)
 668       include 'DIMENSIONS'
 669 #ifdef MPI
 670       include 'mpif.h'
 671 #endif
 672       include 'COMMON.SETUP'
 673       include 'COMMON.TIME1'
 674       include 'COMMON.INTERACT'
 675       include 'COMMON.NAMES'
 676       include 'COMMON.GEO'
 677       include 'COMMON.HEADER'
 678       include 'COMMON.CONTROL'
 679       include 'COMMON.CONTACTS'
 680       include 'COMMON.CHAIN'
 681       include 'COMMON.VAR'
 682       include 'COMMON.IOUNITS'
 683       include 'COMMON.FFIELD'
 684       include 'COMMON.REMD'
 685       include 'COMMON.MD'
 686       include 'COMMON.SBRIDGE'
 687       common /srutu/ icall
 688       double precision energy(0:max_ene)
 689 c      do i=2,nres
 690 c        vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
 691 c        if (itype(i).ne.10)
 692 c     &      vbld(i+nres)=vbld(i+nres)+ran_number(-0.001d0,0.001d0)
 693 c      enddo
 694       if (indpdb.eq.0) call chainbuild
 695 c      do i=0,nres
 696 c        do j=1,3
 697 c          dc(j,i)=dc(j,i)+ran_number(-0.2d0,0.2d0)
 698 c        enddo
 699 c      enddo
 700 c      do i=1,nres-1
 701 c        if (itype(i).ne.10) then
 702 c          do j=1,3
 703 c            dc(j,i+nres)=dc(j,i+nres)+ran_number(-0.2d0,0.2d0)
 704 c          enddo
 705 c        endif
 706 c      enddo
 707 c      do j=1,3
 708 c        dc(j,0)=ran_number(-0.2d0,0.2d0)
 709 c      enddo
 710       usampl=.true.
 711       totT=1.d0
 712       eq_time=0.0d0
 713       call read_fragments
 714       read(inp,*) t_bath
 715       call rescale_weights(t_bath)
 716       call chainbuild_cart
 717       call cartprint
 718       call intout
 719       icall=1
 720       call etotal(energy(0))
 721       etot = energy(0)
 722       call enerprint(energy(0))
 723       write (iout,*) "Uconst",Uconst," Uconst_back",uconst_back
 724       print *,'icheckgrad=',icheckgrad
 725       goto (10,20,30) icheckgrad
 726   10  call check_ecartint
 727       return
 728   20  call check_cartgrad
 729       return
 730   30  call check_eint
 731       return
 732       end
 733 c---------------------------------------------------------------------------
 734       subroutine exec_map
 735 C Energy maps
 736       call map_read
 737       call map
 738       return
 739       end
 740 c---------------------------------------------------------------------------
 741       subroutine exec_CSA
 742 #ifdef MPI
 743       include "mpif.h"
 744 #endif
 745       include 'DIMENSIONS'
 746       include 'COMMON.IOUNITS'
 747 C Conformational Space Annealling programmed by Jooyoung Lee.
 748 C This method works only with parallel machines!
 749 #ifdef MPI
 750 csa      call together
 751       write (iout,*) "CSA is not supported in this version"
 752 #else
 753 csa      write (iout,*) "CSA works on parallel machines only"
 754       write (iout,*) "CSA is not supported in this version"
 755 #endif
 756       return
 757       end
 758 c---------------------------------------------------------------------------
 759       subroutine exec_softreg
 760       implicit real*8 (a-h,o-z)
 761       include 'DIMENSIONS'
 762       include 'COMMON.IOUNITS'
 763       include 'COMMON.CONTROL'
 764       double precision energy(0:max_ene)
 765       logical debug /.false./
 766       call chainbuild
 767       call etotal(energy(0))
 768       call enerprint(energy(0))
 769       if (.not.lsecondary) then
 770         write(iout,*) 'Calling secondary structure recognition'
 771         call secondary2(debug)
 772       else
 773         write(iout,*) 'Using secondary structure supplied in pdb'
 774       endif
 775
 776       call softreg
 777
 778       call etotal(energy(0))
 779       etot=energy(0)
 780       call enerprint(energy(0))
 781       call intout
 782       call briefout(0,etot)
 783       call secondary2(.true.)
 784       if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 785       return
 786       end