source/unres/src_MD-M/unres.F

   1 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
   2 C                                                                              C
   3 C                                U N R E S                                     C
   4 C                                                                              C
   5 C Program to carry out conformational search of proteins in an united-residue  C
   6 C approximation.                                                               C
   7 C                                                                              C
   8 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
   9       implicit real*8 (a-h,o-z)
  10       include 'DIMENSIONS'
  11
  12
  13 #ifdef MPI
  14       include 'mpif.h'
  15       include 'COMMON.SETUP'
  16 #endif
  17       include 'COMMON.TIME1'
  18       include 'COMMON.INTERACT'
  19       include 'COMMON.NAMES'
  20       include 'COMMON.GEO'
  21       include 'COMMON.HEADER'
  22       include 'COMMON.CONTROL'
  23       include 'COMMON.CONTACTS'
  24       include 'COMMON.CHAIN'
  25       include 'COMMON.VAR'
  26       include 'COMMON.IOUNITS'
  27       include 'COMMON.FFIELD'
  28       include 'COMMON.REMD'
  29       include 'COMMON.MD'
  30       include 'COMMON.SBRIDGE'
  31       double precision hrtime,mintime,sectime
  32       character*64 text_mode_calc(-2:14) /'test',
  33      & 'SC rotamer distribution',
  34      & 'Energy evaluation or minimization',
  35      & 'Regularization of PDB structure',
  36      & 'Threading of a sequence on PDB structures',
  37      & 'Monte Carlo (with minimization) ',
  38      & 'Energy minimization of multiple conformations',
  39      & 'Checking energy gradient',
  40      & 'Entropic sampling Monte Carlo (with minimization)',
  41      & 'Energy map',
  42      & 'CSA calculations',
  43      & 'Not used 9',
  44      & 'Not used 10',
  45      & 'Soft regularization of PDB structure',
  46      & 'Mesoscopic molecular dynamics (MD) ',
  47      & 'Not used 13',
  48      & 'Replica exchange molecular dynamics (REMD)'/
  49       external ilen
  50
  51 c      call memmon_print_usage()
  52
  53       call init_task
  54       if (me.eq.king)
  55      & write(iout,*)'### LAST MODIFIED  4/25/08 7:29PM by adam'
  56       if (me.eq.king) call cinfo
  57 C Read force field parameters and job setup data
  58       call readrtns
  59 C
  60       if (me.eq.king .or. .not. out1file) then
  61        write (iout,'(2a/)')
  62      & text_mode_calc(modecalc)(:ilen(text_mode_calc(modecalc))),
  63      & ' calculation.'
  64        if (minim) write (iout,'(a)')
  65      &  'Conformations will be energy-minimized.'
  66        write (iout,'(80(1h*)/)')
  67       endif
  68       call flush(iout)
  69 C
  70       if (modecalc.eq.-2) then
  71         call test
  72         stop
  73       else if (modecalc.eq.-1) then
  74         write(iout,*) "call check_sc_map next"
  75         call check_bond
  76         stop
  77       endif
  78 #ifdef MPI
  79       if (fg_rank.gt.0) then
  80 C Fine-grain slaves just do energy and gradient components.
  81         call ergastulum ! slave workhouse in Latin
  82       else
  83 #endif
  84       if (modecalc.eq.0) then
  85         call exec_eeval_or_minim
  86       else if (modecalc.eq.1) then
  87         call exec_regularize
  88       else if (modecalc.eq.2) then
  89         call exec_thread
  90       else if (modecalc.eq.3 .or. modecalc .eq.6) then
  91         call exec_MC
  92       else if (modecalc.eq.4) then
  93         call exec_mult_eeval_or_minim
  94       else if (modecalc.eq.5) then
  95         call exec_checkgrad
  96       else if (ModeCalc.eq.7) then
  97         call exec_map
  98       else if (ModeCalc.eq.8) then
  99         call exec_CSA
 100       else if (modecalc.eq.11) then
 101         call exec_softreg
 102       else if (modecalc.eq.12) then
 103         call exec_MD
 104       else if (modecalc.eq.14) then
 105 #ifdef MPI
 106         call exec_MREMD
 107 #else
 108         write (iout,*) "Need a parallel version to run MREMD."
 109         stop
 110 #endif
 111       else
 112         write (iout,'(a)') 'This calculation type is not supported',
 113      &   ModeCalc
 114       endif
 115 #ifdef MPI
 116       endif
 117 C Finish task.
 118       if (fg_rank.eq.0) call finish_task
 119 c      call memmon_print_usage()
 120 #ifdef TIMING
 121        call print_detailed_timing
 122 #endif
 123       call MPI_Finalize(ierr)
 124       stop 'Bye Bye...'
 125 #else
 126       call dajczas(tcpu(),hrtime,mintime,sectime)
 127       stop '********** Program terminated normally.'
 128 #endif
 129       end
 130 c--------------------------------------------------------------------------
 131       subroutine exec_MD
 132       include 'DIMENSIONS'
 133 #ifdef MPI
 134       include "mpif.h"
 135 #endif
 136       include 'COMMON.SETUP'
 137       include 'COMMON.CONTROL'
 138       include 'COMMON.IOUNITS'
 139 c      if (me.eq.king .or. .not. out1file) then
 140 c        write (iout,*) "Calling chainbuild"
 141 c        call flush(iout)
 142 c      endif
 143       call chainbuild
 144 c      if (me.eq.king .or. .not. out1file) then
 145 c        write (iout,*) "Calling MD"
 146 c        call flush(iout)
 147 c      endif
 148       call MD
 149       return
 150       end
 151 c---------------------------------------------------------------------------
 152 #ifdef MPI
 153       subroutine exec_MREMD
 154       include 'DIMENSIONS'
 155 #ifdef MPI
 156       include "mpif.h"
 157 #endif
 158       include 'COMMON.SETUP'
 159       include 'COMMON.CONTROL'
 160       include 'COMMON.IOUNITS'
 161       include 'COMMON.REMD'
 162       if (me.eq.king .or. .not. out1file)
 163      &   write (iout,*) "Calling chainbuild"
 164       call chainbuild
 165       if (me.eq.king .or. .not. out1file)
 166      &   write (iout,*) "Calling REMD"
 167       if (remd_mlist) then
 168         call MREMD
 169       else
 170         do i=1,nrep
 171           remd_m(i)=1
 172         enddo
 173         call MREMD
 174       endif
 175       return
 176       end
 177 #endif
 178 c---------------------------------------------------------------------------
 179       subroutine exec_eeval_or_minim
 180       implicit real*8 (a-h,o-z)
 181       include 'DIMENSIONS'
 182 #ifdef MPI
 183       include 'mpif.h'
 184 #endif
 185       include 'COMMON.SETUP'
 186       include 'COMMON.TIME1'
 187       include 'COMMON.INTERACT'
 188       include 'COMMON.NAMES'
 189       include 'COMMON.GEO'
 190       include 'COMMON.HEADER'
 191       include 'COMMON.CONTROL'
 192       include 'COMMON.CONTACTS'
 193       include 'COMMON.CHAIN'
 194       include 'COMMON.VAR'
 195       include 'COMMON.IOUNITS'
 196       include 'COMMON.FFIELD'
 197       include 'COMMON.REMD'
 198       include 'COMMON.MD'
 199       include 'COMMON.SBRIDGE'
 200       common /srutu/ icall
 201       double precision energy(0:n_ene)
 202       double precision energy_long(0:n_ene),energy_short(0:n_ene)
 203       double precision varia(maxvar)
 204       if (indpdb.eq.0)     call chainbuild
 205       print *,'dc',c(1,1)
 206       if (indpdb.ne.0) then
 207       dc(1,0)=c(1,1)
 208       dc(2,0)=c(2,1)
 209       dc(3,0)=c(3,1)
 210       endif
 211 #ifdef MPI
 212       time00=MPI_Wtime()
 213 #else
 214       time00=tcpu()
 215 #endif
 216       call chainbuild_cart
 217       print *,'dc',dc(1,0),dc(2,0),dc(3,0)
 218       if (split_ene) then
 219        print *,"Processor",myrank," after chainbuild"
 220        icall=1
 221        call etotal_long(energy_long(0))
 222        write (iout,*) "Printing long range energy"
 223        call enerprint(energy_long(0))
 224        call etotal_short(energy_short(0))
 225        write (iout,*) "Printing short range energy"
 226        call enerprint(energy_short(0))
 227        do i=0,n_ene
 228          energy(i)=energy_long(i)+energy_short(i)
 229          write (iout,*) i,energy_long(i),energy_short(i),energy(i)
 230        enddo
 231        write (iout,*) "Printing long+short range energy"
 232        call enerprint(energy(0))
 233       endif
 234       call etotal(energy(0))
 235 #ifdef MPI
 236       time_ene=MPI_Wtime()-time00
 237 #else
 238       time_ene=tcpu()-time00
 239 #endif
 240       write (iout,*) "Time for energy evaluation",time_ene
 241       print *,"after etotal"
 242       etota = energy(0)
 243       etot =etota
 244       call enerprint(energy(0))
 245       call hairpin(.true.,nharp,iharp)
 246         print *,'after hairpin'
 247       call secondary2(.true.)
 248         print *,'after secondary'
 249       if (minim) then
 250 crc overlap test
 251         if (overlapsc) then
 252           print *, 'Calling OVERLAP_SC'
 253           call overlap_sc(fail)
 254         endif
 255
 256         if (searchsc) then
 257           call sc_move(2,nres-1,10,1d10,nft_sc,etot)
 258           print *,'SC_move',nft_sc,etot
 259           write(iout,*) 'SC_move',nft_sc,etot
 260         endif
 261
 262         if (dccart) then
 263           print *, 'Calling MINIM_DC'
 264 #ifdef MPI
 265           time1=MPI_WTIME()
 266 #else
 267           time1=tcpu()
 268 #endif
 269           call minim_dc(etot,iretcode,nfun)
 270         else
 271           if (indpdb.ne.0) then
 272             call bond_regular
 273             call chainbuild
 274           endif
 275           call geom_to_var(nvar,varia)
 276           print *,'Calling MINIMIZE.'
 277 #ifdef MPI
 278           time1=MPI_WTIME()
 279 #else
 280           time1=tcpu()
 281 #endif
 282           call minimize(etot,varia,iretcode,nfun)
 283         endif
 284         print *,'SUMSL return code is',iretcode,' eval ',nfun
 285 #ifdef MPI
 286         evals=nfun/(MPI_WTIME()-time1)
 287 #else
 288         evals=nfun/(tcpu()-time1)
 289 #endif
 290         print *,'# eval/s',evals
 291         print *,'refstr=',refstr
 292         call hairpin(.false.,nharp,iharp)
 293         print *,'after hairpin'
 294         call secondary2(.true.)
 295         print *,'after secondary'
 296         call etotal(energy(0))
 297         etot = energy(0)
 298         call enerprint(energy(0))
 299
 300         call intout
 301         call briefout(0,etot)
 302         if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 303           write (iout,'(a,i3)') 'SUMSL return code:',iretcode
 304           write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
 305           write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals
 306       else
 307         print *,'refstr=',refstr
 308         if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 309         call briefout(0,etot)
 310       endif
 311       if (outpdb) call pdbout(etot,titel(:32),ipdb)
 312       if (outmol2) call mol2out(etot,titel(:32))
 313       return
 314       end
 315 c---------------------------------------------------------------------------
 316       subroutine exec_regularize
 317       implicit real*8 (a-h,o-z)
 318       include 'DIMENSIONS'
 319 #ifdef MPI
 320       include 'mpif.h'
 321 #endif
 322       include 'COMMON.SETUP'
 323       include 'COMMON.TIME1'
 324       include 'COMMON.INTERACT'
 325       include 'COMMON.NAMES'
 326       include 'COMMON.GEO'
 327       include 'COMMON.HEADER'
 328       include 'COMMON.CONTROL'
 329       include 'COMMON.CONTACTS'
 330       include 'COMMON.CHAIN'
 331       include 'COMMON.VAR'
 332       include 'COMMON.IOUNITS'
 333       include 'COMMON.FFIELD'
 334       include 'COMMON.REMD'
 335       include 'COMMON.MD'
 336       include 'COMMON.SBRIDGE'
 337       double precision energy(0:n_ene)
 338
 339       call gen_dist_constr
 340       call sc_conf
 341       call intout
 342       call regularize(nct-nnt+1,etot,rms,cref(1,nnt,1),iretcode)
 343       call etotal(energy(0))
 344       energy(0)=energy(0)-energy(14)
 345       etot=energy(0)
 346       call enerprint(energy(0))
 347       call intout
 348       call briefout(0,etot)
 349       if (outpdb) call pdbout(etot,titel(:32),ipdb)
 350       if (outmol2) call mol2out(etot,titel(:32))
 351       if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 352       write (iout,'(a,i3)') 'SUMSL return code:',iretcode
 353       return
 354       end
 355 c---------------------------------------------------------------------------
 356       subroutine exec_thread
 357       include 'DIMENSIONS'
 358 #ifdef MP
 359       include "mpif.h"
 360 #endif
 361       include "COMMON.SETUP"
 362       call thread_seq
 363       return
 364       end
 365 c---------------------------------------------------------------------------
 366       subroutine exec_MC
 367       implicit real*8 (a-h,o-z)
 368       include 'DIMENSIONS'
 369       character*10 nodeinfo
 370       double precision varia(maxvar)
 371 #ifdef MPI
 372       include "mpif.h"
 373 #endif
 374       include "COMMON.SETUP"
 375       include 'COMMON.CONTROL'
 376       call mcm_setup
 377       if (minim) then
 378 #ifdef MPI
 379         if (modecalc.eq.3) then
 380           call do_mcm(ipar)
 381         else
 382           call entmcm
 383         endif
 384 #else
 385         if (modecalc.eq.3) then
 386           call do_mcm(ipar)
 387         else
 388           call entmcm
 389         endif
 390 #endif
 391       else
 392         call monte_carlo
 393       endif
 394       return
 395       end
 396 c---------------------------------------------------------------------------
 397       subroutine exec_mult_eeval_or_minim
 398       implicit real*8 (a-h,o-z)
 399       include 'DIMENSIONS'
 400 #ifdef MPI
 401       include 'mpif.h'
 402       dimension muster(mpi_status_size)
 403 #endif
 404       include 'COMMON.SETUP'
 405       include 'COMMON.TIME1'
 406       include 'COMMON.INTERACT'
 407       include 'COMMON.NAMES'
 408       include 'COMMON.GEO'
 409       include 'COMMON.HEADER'
 410       include 'COMMON.CONTROL'
 411       include 'COMMON.CONTACTS'
 412       include 'COMMON.CHAIN'
 413       include 'COMMON.VAR'
 414       include 'COMMON.IOUNITS'
 415       include 'COMMON.FFIELD'
 416       include 'COMMON.REMD'
 417       include 'COMMON.MD'
 418       include 'COMMON.SBRIDGE'
 419       double precision varia(maxvar)
 420       dimension ind(6)
 421       double precision energy(0:max_ene)
 422       logical eof
 423       eof=.false.
 424 #ifdef MPI
 425       if(me.ne.king) then
 426         call minim_mcmf
 427         return
 428       endif
 429
 430       close (intin)
 431       open(intin,file=intinname,status='old')
 432       write (istat,'(a5,20a12)')"#    ",
 433      &  (wname(print_order(i)),i=1,nprint_ene)
 434       if (refstr) then
 435         write (istat,'(a5,20a12)')"#    ",
 436      &   (ename(print_order(i)),i=1,nprint_ene),
 437      &   "ETOT total","RMSD","nat.contact","nnt.contact"
 438       else
 439         write (istat,'(a5,20a12)')"#    ",
 440      &    (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
 441       endif
 442
 443       if (.not.minim) then
 444         do while (.not. eof)
 445           if (read_cart) then
 446             read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
 447             call read_x(intin,*11)
 448 #ifdef MPI
 449 c Broadcast the order to compute internal coordinates to the slaves.
 450             if (nfgtasks.gt.1)
 451      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 452 #endif
 453             call int_from_cart1(.false.)
 454           else
 455             read (intin,'(i5)',end=1100,err=1100) iconf
 456             call read_angles(intin,*11)
 457             call geom_to_var(nvar,varia)
 458             call chainbuild
 459           endif
 460           write (iout,'(a,i7)') 'Conformation #',iconf
 461           call etotal(energy(0))
 462           call briefout(iconf,energy(0))
 463           call enerprint(energy(0))
 464           etot=energy(0)
 465           if (refstr) then
 466             call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 467             write (istat,'(i5,20(f12.3))') iconf,
 468      &      (energy(print_order(i)),i=1,nprint_ene),etot,
 469      &       rms,frac,frac_nn,co
 470 cjlee end
 471           else
 472             write (istat,'(i5,16(f12.3))') iconf,
 473      &     (energy(print_order(i)),i=1,nprint_ene),etot
 474           endif
 475         enddo
 476 1100    continue
 477         goto 1101
 478       endif
 479
 480       mm=0
 481       imm=0
 482       nft=0
 483       ene0=0.0d0
 484       n=0
 485       iconf=0
 486 c      do n=1,nzsc
 487       do while (.not. eof)
 488         mm=mm+1
 489         if (mm.lt.nodes) then
 490           if (read_cart) then
 491             read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
 492             call read_x(intin,*11)
 493 #ifdef MPI
 494 c Broadcast the order to compute internal coordinates to the slaves.
 495             if (nfgtasks.gt.1)
 496      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 497 #endif
 498             call int_from_cart1(.false.)
 499           else
 500             read (intin,'(i5)',end=11,err=11) iconf
 501             call read_angles(intin,*11)
 502             call geom_to_var(nvar,varia)
 503             call chainbuild
 504           endif
 505           write (iout,'(a,i7)') 'Conformation #',iconf
 506           n=n+1
 507          imm=imm+1
 508          ind(1)=1
 509          ind(2)=n
 510          ind(3)=0
 511          ind(4)=0
 512          ind(5)=0
 513          ind(6)=0
 514          ene0=0.0d0
 515          call mpi_send(ind,6,mpi_integer,mm,idint,CG_COMM,
 516      *                  ierr)
 517          call mpi_send(varia,nvar,mpi_double_precision,mm,
 518      *                  idreal,CG_COMM,ierr)
 519          call mpi_send(ene0,1,mpi_double_precision,mm,
 520      *                  idreal,CG_COMM,ierr)
 521 c         print *,'task ',n,' sent to worker ',mm,nvar
 522         else
 523          call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
 524      *                 CG_COMM,muster,ierr)
 525          man=muster(mpi_source)
 526 c         print *,'receiving result from worker ',man,' (',iii1,iii,')'
 527          call mpi_recv(varia,nvar,mpi_double_precision,
 528      *               man,idreal,CG_COMM,muster,ierr)
 529          call mpi_recv(ene,1,
 530      *               mpi_double_precision,man,idreal,
 531      *               CG_COMM,muster,ierr)
 532          call mpi_recv(ene0,1,
 533      *               mpi_double_precision,man,idreal,
 534      *               CG_COMM,muster,ierr)
 535 c         print *,'result received from worker ',man,' sending now'
 536
 537           call var_to_geom(nvar,varia)
 538           call chainbuild
 539           call etotal(energy(0))
 540           iconf=ind(2)
 541           write (iout,*)
 542           write (iout,*)
 543           write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
 544
 545           etot=energy(0)
 546           call enerprint(energy(0))
 547           call briefout(it,etot)
 548 c          if (minim) call briefout(it,etot)
 549           if (refstr) then
 550             call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 551             write (istat,'(i5,19(f12.3))') iconf,
 552      &     (energy(print_order(i)),i=1,nprint_ene),etot,
 553      &     rms,frac,frac_nn,co
 554           else
 555             write (istat,'(i5,15(f12.3))') iconf,
 556      &     (energy(print_order(i)),i=1,nprint_ene),etot
 557           endif
 558
 559           imm=imm-1
 560           if (read_cart) then
 561             read (intin,'(e15.10,e15.5)',end=1101,err=1101) time,ene
 562             call read_x(intin,*11)
 563 #ifdef MPI
 564 c Broadcast the order to compute internal coordinates to the slaves.
 565             if (nfgtasks.gt.1)
 566      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 567 #endif
 568             call int_from_cart1(.false.)
 569           else
 570             read (intin,'(i5)',end=1101,err=1101) iconf
 571             call read_angles(intin,*11)
 572             call geom_to_var(nvar,varia)
 573             call chainbuild
 574           endif
 575           n=n+1
 576           imm=imm+1
 577           ind(1)=1
 578           ind(2)=n
 579           ind(3)=0
 580           ind(4)=0
 581           ind(5)=0
 582           ind(6)=0
 583           call mpi_send(ind,6,mpi_integer,man,idint,CG_COMM,
 584      *                  ierr)
 585           call mpi_send(varia,nvar,mpi_double_precision,man,
 586      *                  idreal,CG_COMM,ierr)
 587           call mpi_send(ene0,1,mpi_double_precision,man,
 588      *                  idreal,CG_COMM,ierr)
 589           nf_mcmf=nf_mcmf+ind(4)
 590           nmin=nmin+1
 591         endif
 592       enddo
 593 11    continue
 594       do j=1,imm
 595         call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
 596      *               CG_COMM,muster,ierr)
 597         man=muster(mpi_source)
 598         call mpi_recv(varia,nvar,mpi_double_precision,
 599      *               man,idreal,CG_COMM,muster,ierr)
 600         call mpi_recv(ene,1,
 601      *               mpi_double_precision,man,idreal,
 602      *               CG_COMM,muster,ierr)
 603         call mpi_recv(ene0,1,
 604      *               mpi_double_precision,man,idreal,
 605      *               CG_COMM,muster,ierr)
 606
 607         call var_to_geom(nvar,varia)
 608         call chainbuild
 609         call etotal(energy(0))
 610         iconf=ind(2)
 611         write (iout,*)
 612         write (iout,*)
 613         write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
 614
 615         etot=energy(0)
 616         call enerprint(energy(0))
 617         call briefout(it,etot)
 618         if (refstr) then
 619           call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 620           write (istat,'(i5,19(f12.3))') iconf,
 621      &   (energy(print_order(i)),i=1,nprint_ene),etot,
 622      &   rms,frac,frac_nn,co
 623         else
 624           write (istat,'(i5,15(f12.3))') iconf,
 625      &    (energy(print_order(i)),i=1,nprint_ene),etot
 626         endif
 627         nmin=nmin+1
 628       enddo
 629 1101  continue
 630       do i=1, nodes-1
 631          ind(1)=0
 632          ind(2)=0
 633          ind(3)=0
 634          ind(4)=0
 635          ind(5)=0
 636          ind(6)=0
 637          call mpi_send(ind,6,mpi_integer,i,idint,CG_COMM,
 638      *                  ierr)
 639       enddo
 640 #else
 641       close (intin)
 642       open(intin,file=intinname,status='old')
 643       write (istat,'(a5,20a12)')"#    ",
 644      &   (wname(print_order(i)),i=1,nprint_ene)
 645       write (istat,'("#    ",20(1pe12.4))')
 646      &   (weights(print_order(i)),i=1,nprint_ene)
 647       if (refstr) then
 648         write (istat,'(a5,20a12)')"#    ",
 649      &   (ename(print_order(i)),i=1,nprint_ene),
 650      &   "ETOT total","RMSD","nat.contact","nnt.contact"
 651       else
 652         write (istat,'(a5,14a12)')"#    ",
 653      &   (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
 654       endif
 655       do while (.not. eof)
 656           if (read_cart) then
 657             read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
 658             call read_x(intin,*11)
 659 #ifdef MPI
 660 c Broadcast the order to compute internal coordinates to the slaves.
 661             if (nfgtasks.gt.1)
 662      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 663 #endif
 664             call int_from_cart1(.false.)
 665           else
 666             read (intin,'(i5)',end=11,err=11) iconf
 667             call read_angles(intin,*11)
 668             call geom_to_var(nvar,varia)
 669             call chainbuild
 670           endif
 671         write (iout,'(a,i7)') 'Conformation #',iconf
 672         if (minim) call minimize(etot,varia,iretcode,nfun)
 673         call etotal(energy(0))
 674
 675         etot=energy(0)
 676         call enerprint(energy(0))
 677         if (minim) call briefout(it,etot)
 678         if (refstr) then
 679           call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 680           write (istat,'(i5,18(f12.3))') iconf,
 681      &   (energy(print_order(i)),i=1,nprint_ene),
 682      &   etot,rms,frac,frac_nn,co
 683 cjlee end
 684         else
 685           write (istat,'(i5,14(f12.3))') iconf,
 686      &   (energy(print_order(i)),i=1,nprint_ene),etot
 687         endif
 688       enddo
 689    11 continue
 690 #endif
 691       return
 692       end
 693 c---------------------------------------------------------------------------
 694       subroutine exec_checkgrad
 695       implicit real*8 (a-h,o-z)
 696       include 'DIMENSIONS'
 697 #ifdef MPI
 698       include 'mpif.h'
 699 #endif
 700       include 'COMMON.SETUP'
 701       include 'COMMON.TIME1'
 702       include 'COMMON.INTERACT'
 703       include 'COMMON.NAMES'
 704       include 'COMMON.GEO'
 705       include 'COMMON.HEADER'
 706       include 'COMMON.CONTROL'
 707       include 'COMMON.CONTACTS'
 708       include 'COMMON.CHAIN'
 709       include 'COMMON.VAR'
 710       include 'COMMON.IOUNITS'
 711       include 'COMMON.FFIELD'
 712       include 'COMMON.REMD'
 713       include 'COMMON.MD'
 714       include 'COMMON.SBRIDGE'
 715       common /srutu/ icall
 716       double precision energy(0:max_ene)
 717       print *,"A TU?"
 718 c      do i=2,nres
 719 c        vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
 720 c        if (itype(i).ne.10)
 721 c     &      vbld(i+nres)=vbld(i+nres)+ran_number(-0.001d0,0.001d0)
 722 c      enddo
 723       if (indpdb.eq.0) call chainbuild
 724 c      do i=0,nres
 725 c        do j=1,3
 726 c          dc(j,i)=dc(j,i)+ran_number(-0.2d0,0.2d0)
 727 c        enddo
 728 c      enddo
 729 c      do i=1,nres-1
 730 c        if (itype(i).ne.10) then
 731 c          do j=1,3
 732 c            dc(j,i+nres)=dc(j,i+nres)+ran_number(-0.2d0,0.2d0)
 733 c          enddo
 734 c        endif
 735 c      enddo
 736 c      do j=1,3
 737 c        dc(j,0)=ran_number(-0.2d0,0.2d0)
 738 c      enddo
 739       usampl=.true.
 740       totT=1.d0
 741       eq_time=0.0d0
 742       call read_fragments
 743       print *, "AFTER read fragments"
 744       call chainbuild_cart
 745       print *,"chainbuild_cart"
 746       call cartprint
 747       print *,"After cartprint"
 748       call intout
 749       icall=1
 750       print *,"before ETOT"
 751       call etotal(energy(0))
 752       etot = energy(0)
 753       call enerprint(energy(0))
 754       write (iout,*) "Uconst",Uconst," Uconst_back",uconst_back
 755       print *,'icheckgrad=',icheckgrad
 756       goto (10,20,30) icheckgrad
 757   10  call check_ecartint
 758       call check_ecartint
 759       return
 760   20  call check_cartgrad
 761       return
 762   30  call check_eint
 763       return
 764       end
 765 c---------------------------------------------------------------------------
 766       subroutine exec_map
 767 C Energy maps
 768       call map_read
 769       call map
 770       return
 771       end
 772 c---------------------------------------------------------------------------
 773       subroutine exec_CSA
 774 #ifdef MPI
 775       include "mpif.h"
 776 #endif
 777       include 'DIMENSIONS'
 778       include 'COMMON.IOUNITS'
 779 C Conformational Space Annealling programmed by Jooyoung Lee.
 780 C This method works only with parallel machines!
 781 #ifdef MPI
 782       call together
 783 #else
 784       write (iout,*) "CSA works on parallel machines only"
 785 #endif
 786       return
 787       end
 788 c---------------------------------------------------------------------------
 789       subroutine exec_softreg
 790       include 'DIMENSIONS'
 791       include 'COMMON.IOUNITS'
 792       include 'COMMON.CONTROL'
 793       double precision energy(0:max_ene)
 794       call chainbuild
 795       call etotal(energy(0))
 796       call enerprint(energy(0))
 797       if (.not.lsecondary) then
 798         write(iout,*) 'Calling secondary structure recognition'
 799         call secondary2(debug)
 800       else
 801         write(iout,*) 'Using secondary structure supplied in pdb'
 802       endif
 803
 804       call softreg
 805
 806       call etotal(energy(0))
 807       etot=energy(0)
 808       call enerprint(energy(0))
 809       call intout
 810       call briefout(0,etot)
 811       call secondary2(.true.)
 812       if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 813       return
 814       end