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       return
 291       end
 292 c---------------------------------------------------------------------------
 293       subroutine exec_regularize
 294       implicit real*8 (a-h,o-z)
 295       include 'DIMENSIONS'
 296 #ifdef MPI
 297       include 'mpif.h'
 298 #endif
 299       include 'COMMON.SETUP'
 300       include 'COMMON.TIME1'
 301       include 'COMMON.INTERACT'
 302       include 'COMMON.NAMES'
 303       include 'COMMON.GEO'
 304       include 'COMMON.HEADER'
 305       include 'COMMON.CONTROL'
 306       include 'COMMON.CONTACTS'
 307       include 'COMMON.CHAIN'
 308       include 'COMMON.VAR'
 309       include 'COMMON.IOUNITS'
 310       include 'COMMON.FFIELD'
 311       include 'COMMON.REMD'
 312       include 'COMMON.MD'
 313       include 'COMMON.SBRIDGE'
 314       double precision energy(0:n_ene)
 315
 316       call gen_dist_constr
 317       call sc_conf
 318       call intout
 319       call regularize(nct-nnt+1,etot,rms,cref(1,nnt),iretcode)
 320       call etotal(energy(0))
 321       energy(0)=energy(0)-energy(14)
 322       etot=energy(0)
 323       call enerprint(energy(0))
 324       call intout
 325       call briefout(0,etot)
 326       potE=etot
 327 #ifdef NOXDR
 328       if (outx) call cartout(0.0d0)
 329 #else
 330       if (outx) call cartoutx(0.0d0)
 331 #endif
 332       if (outpdb) call pdbout(etot,titel(:32),ipdb)
 333       if (outmol2) call mol2out(etot,titel(:32))
 334       if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 335       write (iout,'(a,i3)') 'SUMSL return code:',iretcode
 336       return
 337       end
 338 c---------------------------------------------------------------------------
 339       subroutine exec_thread
 340       include 'DIMENSIONS'
 341 #ifdef MP
 342       include "mpif.h"
 343 #endif
 344       include "COMMON.SETUP"
 345       call thread_seq
 346       return
 347       end
 348 c---------------------------------------------------------------------------
 349       subroutine exec_MC
 350       implicit real*8 (a-h,o-z)
 351       include 'DIMENSIONS'
 352       character*10 nodeinfo
 353       double precision varia(maxvar)
 354 #ifdef MPI
 355       include "mpif.h"
 356 #endif
 357       include "COMMON.SETUP"
 358       include 'COMMON.CONTROL'
 359       call mcm_setup
 360       if (minim) then
 361 #ifdef MPI
 362         if (modecalc.eq.3) then
 363           call do_mcm(ipar)
 364         else
 365           call entmcm
 366         endif
 367 #else
 368         if (modecalc.eq.3) then
 369           call do_mcm(ipar)
 370         else
 371           call entmcm
 372         endif
 373 #endif
 374       else
 375         call monte_carlo
 376       endif
 377       return
 378       end
 379 c---------------------------------------------------------------------------
 380       subroutine exec_mult_eeval_or_minim
 381       implicit real*8 (a-h,o-z)
 382       include 'DIMENSIONS'
 383 #ifdef MPI
 384       include 'mpif.h'
 385       dimension muster(mpi_status_size)
 386 #endif
 387       include 'COMMON.SETUP'
 388       include 'COMMON.TIME1'
 389       include 'COMMON.INTERACT'
 390       include 'COMMON.NAMES'
 391       include 'COMMON.GEO'
 392       include 'COMMON.HEADER'
 393       include 'COMMON.CONTROL'
 394       include 'COMMON.CONTACTS'
 395       include 'COMMON.CHAIN'
 396       include 'COMMON.VAR'
 397       include 'COMMON.IOUNITS'
 398       include 'COMMON.FFIELD'
 399       include 'COMMON.REMD'
 400       include 'COMMON.MD'
 401       include 'COMMON.SBRIDGE'
 402       double precision varia(maxvar)
 403       dimension ind(6)
 404       double precision energy(0:n_ene)
 405       logical eof
 406       eof=.false.
 407 #ifdef MPI
 408       if(me.ne.king) then
 409         call minim_mcmf
 410         return
 411       endif
 412
 413       close (intin)
 414       open(intin,file=intinname,status='old')
 415       write (istat,'(a5,30a12)')"#    ",
 416      &  (wname(print_order(i)),i=1,nprint_ene)
 417       if (refstr) then
 418         write (istat,'(a5,30a12)')"#    ",
 419      &   (ename(print_order(i)),i=1,nprint_ene),
 420      &   "ETOT total","RMSD","nat.contact","nnt.contact","cont.order"
 421       else
 422         write (istat,'(a5,30a12)')"#    ",
 423      &    (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
 424       endif
 425
 426       if (.not.minim) then
 427         do while (.not. eof)
 428           if (read_cart) then
 429             read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
 430             call read_x(intin,*11)
 431 #ifdef MPI
 432 c Broadcast the order to compute internal coordinates to the slaves.
 433             if (nfgtasks.gt.1)
 434      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 435 #endif
 436             call int_from_cart1(.false.)
 437           else
 438             read (intin,'(i5)',end=1100,err=1100) iconf
 439             call read_angles(intin,*11)
 440             call geom_to_var(nvar,varia)
 441             call chainbuild
 442           endif
 443           write (iout,'(a,i7)') 'Conformation #',iconf
 444           call etotal(energy(0))
 445           call briefout(iconf,energy(0))
 446           call enerprint(energy(0))
 447           etot=energy(0)
 448           if (refstr) then
 449             call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 450             write (istat,'(i5,30(f12.3))') iconf,
 451      &      (energy(print_order(i)),i=1,nprint_ene),etot,
 452      &       rms,frac,frac_nn,co
 453 cjlee end
 454           else
 455             write (istat,'(i5,30(f12.3))') iconf,
 456      &     (energy(print_order(i)),i=1,nprint_ene),etot
 457           endif
 458         enddo
 459 1100    continue
 460         goto 1101
 461       endif
 462
 463       mm=0
 464       imm=0
 465       nft=0
 466       ene0=0.0d0
 467       n=0
 468       iconf=0
 469 c      do n=1,nzsc
 470       do while (.not. eof)
 471         mm=mm+1
 472         if (mm.lt.nodes) then
 473           if (read_cart) then
 474             read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
 475             call read_x(intin,*11)
 476 #ifdef MPI
 477 c Broadcast the order to compute internal coordinates to the slaves.
 478             if (nfgtasks.gt.1)
 479      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 480 #endif
 481             call int_from_cart1(.false.)
 482           else
 483             read (intin,'(i5)',end=11,err=11) iconf
 484             call read_angles(intin,*11)
 485             call geom_to_var(nvar,varia)
 486             call chainbuild
 487           endif
 488
 489           n=n+1
 490           write (iout,*) 'Conformation #',iconf,' read'
 491          imm=imm+1
 492          ind(1)=1
 493          ind(2)=n
 494          ind(3)=0
 495          ind(4)=0
 496          ind(5)=0
 497          ind(6)=0
 498          ene0=0.0d0
 499          call mpi_send(ind,6,mpi_integer,mm,idint,CG_COMM,
 500      *                  ierr)
 501          call mpi_send(varia,nvar,mpi_double_precision,mm,
 502      *                  idreal,CG_COMM,ierr)
 503          call mpi_send(ene0,1,mpi_double_precision,mm,
 504      *                  idreal,CG_COMM,ierr)
 505 c         print *,'task ',n,' sent to worker ',mm,nvar
 506         else
 507          call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
 508      *                 CG_COMM,muster,ierr)
 509          man=muster(mpi_source)
 510 c         print *,'receiving result from worker ',man,' (',iii1,iii,')'
 511          call mpi_recv(varia,nvar,mpi_double_precision,
 512      *               man,idreal,CG_COMM,muster,ierr)
 513          call mpi_recv(ene,1,
 514      *               mpi_double_precision,man,idreal,
 515      *               CG_COMM,muster,ierr)
 516          call mpi_recv(ene0,1,
 517      *               mpi_double_precision,man,idreal,
 518      *               CG_COMM,muster,ierr)
 519 c         print *,'result received from worker ',man,' sending now'
 520
 521           call var_to_geom(nvar,varia)
 522           call chainbuild
 523           call etotal(energy(0))
 524           iconf=ind(2)
 525           write (iout,*)
 526           write (iout,*)
 527           write (iout,*) 'Conformation #',iconf," sumsl return code ",
 528      &                      ind(5)
 529
 530           etot=energy(0)
 531           call enerprint(energy(0))
 532           call briefout(it,etot)
 533 c          if (minim) call briefout(it,etot)
 534           if (refstr) then
 535             call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 536             write (istat,'(i5,30(f12.3))') iconf,
 537      &     (energy(print_order(i)),i=1,nprint_ene),etot,
 538      &     rms,frac,frac_nn,co
 539           else
 540             write (istat,'(i5,30(f12.3))') iconf,
 541      &     (energy(print_order(i)),i=1,nprint_ene),etot
 542           endif
 543
 544           imm=imm-1
 545           if (read_cart) then
 546             read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
 547             call read_x(intin,*11)
 548 #ifdef MPI
 549 c Broadcast the order to compute internal coordinates to the slaves.
 550             if (nfgtasks.gt.1)
 551      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 552 #endif
 553             call int_from_cart1(.false.)
 554           else
 555             read (intin,'(i5)',end=11,err=11) iconf
 556             call read_angles(intin,*11)
 557             call geom_to_var(nvar,varia)
 558             call chainbuild
 559           endif
 560           n=n+1
 561           write (iout,*) 'Conformation #',iconf,' read'
 562           imm=imm+1
 563           ind(1)=1
 564           ind(2)=n
 565           ind(3)=0
 566           ind(4)=0
 567           ind(5)=0
 568           ind(6)=0
 569           call mpi_send(ind,6,mpi_integer,man,idint,CG_COMM,
 570      *                  ierr)
 571           call mpi_send(varia,nvar,mpi_double_precision,man,
 572      *                  idreal,CG_COMM,ierr)
 573           call mpi_send(ene0,1,mpi_double_precision,man,
 574      *                  idreal,CG_COMM,ierr)
 575           nf_mcmf=nf_mcmf+ind(4)
 576           nmin=nmin+1
 577         endif
 578       enddo
 579 11    continue
 580       do j=1,imm
 581         call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
 582      *               CG_COMM,muster,ierr)
 583         man=muster(mpi_source)
 584         call mpi_recv(varia,nvar,mpi_double_precision,
 585      *               man,idreal,CG_COMM,muster,ierr)
 586         call mpi_recv(ene,1,
 587      *               mpi_double_precision,man,idreal,
 588      *               CG_COMM,muster,ierr)
 589         call mpi_recv(ene0,1,
 590      *               mpi_double_precision,man,idreal,
 591      *               CG_COMM,muster,ierr)
 592
 593         call var_to_geom(nvar,varia)
 594         call chainbuild
 595         call etotal(energy(0))
 596         iconf=ind(2)
 597         write (iout,*)
 598         write (iout,*)
 599         write (iout,*) 'Conformation #',iconf," sumsl return code ",
 600      &                  ind(5)
 601
 602         etot=energy(0)
 603         call enerprint(energy(0))
 604         call briefout(it,etot)
 605         if (refstr) then
 606           call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 607           write (istat,'(i5,30(f12.3))') iconf,
 608      &   (energy(print_order(i)),i=1,nprint_ene),etot,
 609      &   rms,frac,frac_nn,co
 610         else
 611           write (istat,'(i5,30(f12.3))') iconf,
 612      &    (energy(print_order(i)),i=1,nprint_ene),etot
 613         endif
 614         nmin=nmin+1
 615       enddo
 616 1101  continue
 617       do i=1, nodes-1
 618          ind(1)=0
 619          ind(2)=0
 620          ind(3)=0
 621          ind(4)=0
 622          ind(5)=0
 623          ind(6)=0
 624          call mpi_send(ind,6,mpi_integer,i,idint,CG_COMM,
 625      *                  ierr)
 626       enddo
 627 #else
 628       close (intin)
 629       open(intin,file=intinname,status='old')
 630       write (istat,'(a5,20a12)')"#    ",
 631      &   (wname(print_order(i)),i=1,nprint_ene)
 632       write (istat,'("#    ",20(1pe12.4))')
 633      &   (weights(print_order(i)),i=1,nprint_ene)
 634       if (refstr) then
 635         write (istat,'(a5,20a12)')"#    ",
 636      &   (ename(print_order(i)),i=1,nprint_ene),
 637      &   "ETOT total","RMSD","nat.contact","nnt.contact"
 638       else
 639         write (istat,'(a5,14a12)')"#    ",
 640      &   (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
 641       endif
 642       do while (.not. eof)
 643           if (read_cart) then
 644             read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
 645             call read_x(intin,*11)
 646 #ifdef MPI
 647 c Broadcast the order to compute internal coordinates to the slaves.
 648             if (nfgtasks.gt.1)
 649      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 650 #endif
 651             call int_from_cart1(.false.)
 652           else
 653             read (intin,'(i5)',end=1100,err=1100) iconf
 654             call read_angles(intin,*11)
 655             call geom_to_var(nvar,varia)
 656             call chainbuild
 657           endif
 658         write (iout,'(a,i7)') 'Conformation #',iconf
 659         if (minim) call minimize(etot,varia,iretcode,nfun)
 660         call etotal(energy(0))
 661
 662         etot=energy(0)
 663         call enerprint(energy(0))
 664         if (minim) call briefout(it,etot)
 665         if (refstr) then
 666           call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 667           write (istat,'(i5,18(f12.3))') iconf,
 668      &   (energy(print_order(i)),i=1,nprint_ene),
 669      &   etot,rms,frac,frac_nn,co
 670 cjlee end
 671         else
 672           write (istat,'(i5,14(f12.3))') iconf,
 673      &   (energy(print_order(i)),i=1,nprint_ene),etot
 674         endif
 675       enddo
 676    11 continue
 677  1100 continue
 678 #endif
 679       return
 680       end
 681 c---------------------------------------------------------------------------
 682       subroutine exec_checkgrad
 683       implicit real*8 (a-h,o-z)
 684       include 'DIMENSIONS'
 685 #ifdef MPI
 686       include 'mpif.h'
 687 #endif
 688       include 'COMMON.SETUP'
 689       include 'COMMON.TIME1'
 690       include 'COMMON.INTERACT'
 691       include 'COMMON.NAMES'
 692       include 'COMMON.GEO'
 693       include 'COMMON.HEADER'
 694       include 'COMMON.CONTROL'
 695       include 'COMMON.CONTACTS'
 696       include 'COMMON.CHAIN'
 697       include 'COMMON.VAR'
 698       include 'COMMON.IOUNITS'
 699       include 'COMMON.FFIELD'
 700       include 'COMMON.REMD'
 701       include 'COMMON.MD'
 702       include 'COMMON.SBRIDGE'
 703       common /srutu/ icall
 704       double precision energy(0:max_ene)
 705 c      do i=2,nres
 706 c        vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
 707 c        if (itype(i).ne.10)
 708 c     &      vbld(i+nres)=vbld(i+nres)+ran_number(-0.001d0,0.001d0)
 709 c      enddo
 710       if (indpdb.eq.0) call chainbuild
 711 c      do i=0,nres
 712 c        do j=1,3
 713 c          dc(j,i)=dc(j,i)+ran_number(-0.2d0,0.2d0)
 714 c        enddo
 715 c      enddo
 716 c      do i=1,nres-1
 717 c        if (itype(i).ne.10) then
 718 c          do j=1,3
 719 c            dc(j,i+nres)=dc(j,i+nres)+ran_number(-0.2d0,0.2d0)
 720 c          enddo
 721 c        endif
 722 c      enddo
 723 c      do j=1,3
 724 c        dc(j,0)=ran_number(-0.2d0,0.2d0)
 725 c      enddo
 726       usampl=.true.
 727       totT=1.d0
 728       eq_time=0.0d0
 729       call read_fragments
 730       read(inp,*) t_bath
 731       call rescale_weights(t_bath)
 732       call chainbuild_cart
 733       call cartprint
 734       call intout
 735       icall=1
 736       call etotal(energy(0))
 737       etot = energy(0)
 738       call enerprint(energy(0))
 739       write (iout,*) "Uconst",Uconst," Uconst_back",uconst_back
 740       print *,'icheckgrad=',icheckgrad
 741       goto (10,20,30) icheckgrad
 742   10  call check_ecartint
 743       return
 744   20  call check_cartgrad
 745       return
 746   30  call check_eint
 747       return
 748       end
 749 c---------------------------------------------------------------------------
 750       subroutine exec_map
 751 C Energy maps
 752       call map_read
 753       call map
 754       return
 755       end
 756 c---------------------------------------------------------------------------
 757       subroutine exec_CSA
 758 #ifdef MPI
 759       include "mpif.h"
 760 #endif
 761       include 'DIMENSIONS'
 762       include 'COMMON.IOUNITS'
 763 C Conformational Space Annealling programmed by Jooyoung Lee.
 764 C This method works only with parallel machines!
 765 #ifdef MPI
 766 csa      call together
 767       write (iout,*) "CSA is not supported in this version"
 768 #else
 769 csa      write (iout,*) "CSA works on parallel machines only"
 770       write (iout,*) "CSA is not supported in this version"
 771 #endif
 772       return
 773       end
 774 c---------------------------------------------------------------------------
 775       subroutine exec_softreg
 776       implicit real*8 (a-h,o-z)
 777       include 'DIMENSIONS'
 778       include 'COMMON.IOUNITS'
 779       include 'COMMON.CONTROL'
 780       double precision energy(0:max_ene)
 781       logical debug /.false./
 782       call chainbuild
 783       call etotal(energy(0))
 784       call enerprint(energy(0))
 785       if (.not.lsecondary) then
 786         write(iout,*) 'Calling secondary structure recognition'
 787         call secondary2(debug)
 788       else
 789         write(iout,*) 'Using secondary structure supplied in pdb'
 790       endif
 791
 792       call softreg
 793
 794       call etotal(energy(0))
 795       etot=energy(0)
 796       call enerprint(energy(0))
 797       call intout
 798       call briefout(0,etot)
 799       call secondary2(.true.)
 800       if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 801       return
 802       end