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