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