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