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