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