source/unres/src_MD/src/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  11/03/09 1:19PM 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       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       print *,"after etotal"
 224       etota = energy(0)
 225       etot =etota
 226       call enerprint(energy(0))
 227       call hairpin(.true.,nharp,iharp)
 228       call secondary2(.true.)
 229       if (minim) then
 230 crc overlap test
 231         if (overlapsc) then
 232           print *, 'Calling OVERLAP_SC'
 233           call overlap_sc(fail)
 234         endif
 235
 236         if (searchsc) then
 237           call sc_move(2,nres-1,10,1d10,nft_sc,etot)
 238           print *,'SC_move',nft_sc,etot
 239           write(iout,*) 'SC_move',nft_sc,etot
 240         endif
 241
 242         if (dccart) then
 243           print *, 'Calling MINIM_DC'
 244 #ifdef MPI
 245           time1=MPI_WTIME()
 246 #else
 247           time1=tcpu()
 248 #endif
 249           call minim_dc(etot,iretcode,nfun)
 250         else
 251           if (indpdb.ne.0) then
 252             call bond_regular
 253             call chainbuild
 254           endif
 255           call geom_to_var(nvar,varia)
 256           print *,'Calling MINIMIZE.'
 257 #ifdef MPI
 258           time1=MPI_WTIME()
 259 #else
 260           time1=tcpu()
 261 #endif
 262           call minimize(etot,varia,iretcode,nfun)
 263         endif
 264         print *,'SUMSL return code is',iretcode,' eval ',nfun
 265 #ifdef MPI
 266         evals=nfun/(MPI_WTIME()-time1)
 267 #else
 268         evals=nfun/(tcpu()-time1)
 269 #endif
 270         print *,'# eval/s',evals
 271         print *,'refstr=',refstr
 272         call hairpin(.true.,nharp,iharp)
 273         call secondary2(.true.)
 274         call etotal(energy(0))
 275         etot = energy(0)
 276         call enerprint(energy(0))
 277
 278         call intout
 279         call briefout(0,etot)
 280         if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 281           write (iout,'(a,i3)') 'SUMSL return code:',iretcode
 282           write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
 283           write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals
 284       else
 285         print *,'refstr=',refstr
 286         if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 287         call briefout(0,etot)
 288       endif
 289       if (outpdb) call pdbout(etot,titel(:32),ipdb)
 290       if (outmol2) call mol2out(etot,titel(:32))
 291       return
 292       end
 293 c---------------------------------------------------------------------------
 294       subroutine exec_regularize
 295       implicit real*8 (a-h,o-z)
 296       include 'DIMENSIONS'
 297 #ifdef MPI
 298       include 'mpif.h'
 299 #endif
 300       include 'COMMON.SETUP'
 301       include 'COMMON.TIME1'
 302       include 'COMMON.INTERACT'
 303       include 'COMMON.NAMES'
 304       include 'COMMON.GEO'
 305       include 'COMMON.HEADER'
 306       include 'COMMON.CONTROL'
 307       include 'COMMON.CONTACTS'
 308       include 'COMMON.CHAIN'
 309       include 'COMMON.VAR'
 310       include 'COMMON.IOUNITS'
 311       include 'COMMON.FFIELD'
 312       include 'COMMON.REMD'
 313       include 'COMMON.MD'
 314       include 'COMMON.SBRIDGE'
 315       double precision energy(0:n_ene)
 316
 317       call gen_dist_constr
 318       call sc_conf
 319       call intout
 320       call regularize(nct-nnt+1,etot,rms,cref(1,nnt),iretcode)
 321       call etotal(energy(0))
 322       energy(0)=energy(0)-energy(14)
 323       etot=energy(0)
 324       call enerprint(energy(0))
 325       call intout
 326       call briefout(0,etot)
 327       if (outpdb) call pdbout(etot,titel(:32),ipdb)
 328       if (outmol2) call mol2out(etot,titel(:32))
 329       if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 330       write (iout,'(a,i3)') 'SUMSL return code:',iretcode
 331       return
 332       end
 333 c---------------------------------------------------------------------------
 334       subroutine exec_thread
 335       include 'DIMENSIONS'
 336 #ifdef MP
 337       include "mpif.h"
 338 #endif
 339       include "COMMON.SETUP"
 340       call thread_seq
 341       return
 342       end
 343 c---------------------------------------------------------------------------
 344       subroutine exec_MC
 345       implicit real*8 (a-h,o-z)
 346       include 'DIMENSIONS'
 347       character*10 nodeinfo
 348       double precision varia(maxvar)
 349 #ifdef MPI
 350       include "mpif.h"
 351 #endif
 352       include "COMMON.SETUP"
 353       include 'COMMON.CONTROL'
 354       call mcm_setup
 355       if (minim) then
 356 #ifdef MPI
 357         if (modecalc.eq.3) then
 358           call do_mcm(ipar)
 359         else
 360           call entmcm
 361         endif
 362 #else
 363         if (modecalc.eq.3) then
 364           call do_mcm(ipar)
 365         else
 366           call entmcm
 367         endif
 368 #endif
 369       else
 370         call monte_carlo
 371       endif
 372       return
 373       end
 374 c---------------------------------------------------------------------------
 375       subroutine exec_mult_eeval_or_minim
 376       implicit real*8 (a-h,o-z)
 377       include 'DIMENSIONS'
 378 #ifdef MPI
 379       include 'mpif.h'
 380       dimension muster(mpi_status_size)
 381 #endif
 382       include 'COMMON.SETUP'
 383       include 'COMMON.TIME1'
 384       include 'COMMON.INTERACT'
 385       include 'COMMON.NAMES'
 386       include 'COMMON.GEO'
 387       include 'COMMON.HEADER'
 388       include 'COMMON.CONTROL'
 389       include 'COMMON.CONTACTS'
 390       include 'COMMON.CHAIN'
 391       include 'COMMON.VAR'
 392       include 'COMMON.IOUNITS'
 393       include 'COMMON.FFIELD'
 394       include 'COMMON.REMD'
 395       include 'COMMON.MD'
 396       include 'COMMON.SBRIDGE'
 397       double precision varia(maxvar)
 398       dimension ind(6)
 399       double precision energy(0:max_ene)
 400       logical eof
 401       eof=.false.
 402 #ifdef MPI
 403       if(me.ne.king) then
 404         call minim_mcmf
 405         return
 406       endif
 407
 408       close (intin)
 409       open(intin,file=intinname,status='old')
 410       write (istat,'(a5,20a12)')"#    ",
 411      &  (wname(print_order(i)),i=1,nprint_ene)
 412       if (refstr) then
 413         write (istat,'(a5,20a12)')"#    ",
 414      &   (ename(print_order(i)),i=1,nprint_ene),
 415      &   "ETOT total","RMSD","nat.contact","nnt.contact"
 416       else
 417         write (istat,'(a5,20a12)')"#    ",
 418      &    (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
 419       endif
 420
 421       if (.not.minim) then
 422         do while (.not. eof)
 423           if (read_cart) then
 424             read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
 425             call read_x(intin,*11)
 426 #ifdef MPI
 427 c Broadcast the order to compute internal coordinates to the slaves.
 428             if (nfgtasks.gt.1)
 429      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 430 #endif
 431             call int_from_cart1(.false.)
 432           else
 433             read (intin,'(i5)',end=1100,err=1100) iconf
 434             call read_angles(intin,*11)
 435             call geom_to_var(nvar,varia)
 436             call chainbuild
 437           endif
 438           write (iout,'(a,i7)') 'Conformation #',iconf
 439           call etotal(energy(0))
 440           call briefout(iconf,energy(0))
 441           call enerprint(energy(0))
 442           etot=energy(0)
 443           if (refstr) then
 444             call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 445             write (istat,'(i5,20(f12.3))') iconf,
 446      &      (energy(print_order(i)),i=1,nprint_ene),etot,
 447      &       rms,frac,frac_nn,co
 448 cjlee end
 449           else
 450             write (istat,'(i5,16(f12.3))') iconf,
 451      &     (energy(print_order(i)),i=1,nprint_ene),etot
 452           endif
 453         enddo
 454 1100    continue
 455         goto 1101
 456       endif
 457
 458       mm=0
 459       imm=0
 460       nft=0
 461       ene0=0.0d0
 462       n=0
 463       iconf=0
 464 c      do n=1,nzsc
 465       do while (.not. eof)
 466         mm=mm+1
 467         if (mm.lt.nodes) then
 468           if (read_cart) then
 469             read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
 470             call read_x(intin,*11)
 471 #ifdef MPI
 472 c Broadcast the order to compute internal coordinates to the slaves.
 473             if (nfgtasks.gt.1)
 474      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 475 #endif
 476             call int_from_cart1(.false.)
 477           else
 478             read (intin,'(i5)',end=11,err=11) iconf
 479             call read_angles(intin,*11)
 480             call geom_to_var(nvar,varia)
 481             call chainbuild
 482           endif
 483           write (iout,'(a,i7)') 'Conformation #',iconf
 484           n=n+1
 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,'(a,2i7)') 'Conformation #',iconf,ind(5)
 522
 523           etot=energy(0)
 524           call enerprint(energy(0))
 525           call briefout(it,etot)
 526 c          if (minim) call briefout(it,etot)
 527           if (refstr) then
 528             call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 529             write (istat,'(i5,19(f12.3))') iconf,
 530      &     (energy(print_order(i)),i=1,nprint_ene),etot,
 531      &     rms,frac,frac_nn,co
 532           else
 533             write (istat,'(i5,15(f12.3))') iconf,
 534      &     (energy(print_order(i)),i=1,nprint_ene),etot
 535           endif
 536
 537           imm=imm-1
 538           if (read_cart) then
 539             read (intin,'(e15.10,e15.5)',end=1101,err=1101) time,ene
 540             call read_x(intin,*11)
 541 #ifdef MPI
 542 c Broadcast the order to compute internal coordinates to the slaves.
 543             if (nfgtasks.gt.1)
 544      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 545 #endif
 546             call int_from_cart1(.false.)
 547           else
 548             read (intin,'(i5)',end=1101,err=1101) iconf
 549             call read_angles(intin,*11)
 550             call geom_to_var(nvar,varia)
 551             call chainbuild
 552           endif
 553           n=n+1
 554           imm=imm+1
 555           ind(1)=1
 556           ind(2)=n
 557           ind(3)=0
 558           ind(4)=0
 559           ind(5)=0
 560           ind(6)=0
 561           call mpi_send(ind,6,mpi_integer,man,idint,CG_COMM,
 562      *                  ierr)
 563           call mpi_send(varia,nvar,mpi_double_precision,man,
 564      *                  idreal,CG_COMM,ierr)
 565           call mpi_send(ene0,1,mpi_double_precision,man,
 566      *                  idreal,CG_COMM,ierr)
 567           nf_mcmf=nf_mcmf+ind(4)
 568           nmin=nmin+1
 569         endif
 570       enddo
 571 11    continue
 572       do j=1,imm
 573         call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
 574      *               CG_COMM,muster,ierr)
 575         man=muster(mpi_source)
 576         call mpi_recv(varia,nvar,mpi_double_precision,
 577      *               man,idreal,CG_COMM,muster,ierr)
 578         call mpi_recv(ene,1,
 579      *               mpi_double_precision,man,idreal,
 580      *               CG_COMM,muster,ierr)
 581         call mpi_recv(ene0,1,
 582      *               mpi_double_precision,man,idreal,
 583      *               CG_COMM,muster,ierr)
 584
 585         call var_to_geom(nvar,varia)
 586         call chainbuild
 587         call etotal(energy(0))
 588         iconf=ind(2)
 589         write (iout,*)
 590         write (iout,*)
 591         write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
 592
 593         etot=energy(0)
 594         call enerprint(energy(0))
 595         call briefout(it,etot)
 596         if (refstr) then
 597           call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 598           write (istat,'(i5,19(f12.3))') iconf,
 599      &   (energy(print_order(i)),i=1,nprint_ene),etot,
 600      &   rms,frac,frac_nn,co
 601         else
 602           write (istat,'(i5,15(f12.3))') iconf,
 603      &    (energy(print_order(i)),i=1,nprint_ene),etot
 604         endif
 605         nmin=nmin+1
 606       enddo
 607 1101  continue
 608       do i=1, nodes-1
 609          ind(1)=0
 610          ind(2)=0
 611          ind(3)=0
 612          ind(4)=0
 613          ind(5)=0
 614          ind(6)=0
 615          call mpi_send(ind,6,mpi_integer,i,idint,CG_COMM,
 616      *                  ierr)
 617       enddo
 618 #else
 619       close (intin)
 620       open(intin,file=intinname,status='old')
 621       write (istat,'(a5,20a12)')"#    ",
 622      &   (wname(print_order(i)),i=1,nprint_ene)
 623       write (istat,'("#    ",20(1pe12.4))')
 624      &   (weights(print_order(i)),i=1,nprint_ene)
 625       if (refstr) then
 626         write (istat,'(a5,20a12)')"#    ",
 627      &   (ename(print_order(i)),i=1,nprint_ene),
 628      &   "ETOT total","RMSD","nat.contact","nnt.contact"
 629       else
 630         write (istat,'(a5,14a12)')"#    ",
 631      &   (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
 632       endif
 633       do while (.not. eof)
 634           if (read_cart) then
 635             read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
 636             call read_x(intin,*11)
 637 #ifdef MPI
 638 c Broadcast the order to compute internal coordinates to the slaves.
 639             if (nfgtasks.gt.1)
 640      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 641 #endif
 642             call int_from_cart1(.false.)
 643           else
 644             read (intin,'(i5)',end=1100,err=1100) iconf
 645             call read_angles(intin,*11)
 646             call geom_to_var(nvar,varia)
 647             call chainbuild
 648           endif
 649         write (iout,'(a,i7)') 'Conformation #',iconf
 650         if (minim) call minimize(etot,varia,iretcode,nfun)
 651         call etotal(energy(0))
 652
 653         etot=energy(0)
 654         call enerprint(energy(0))
 655         if (minim) call briefout(it,etot)
 656         if (refstr) then
 657           call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 658           write (istat,'(i5,18(f12.3))') iconf,
 659      &   (energy(print_order(i)),i=1,nprint_ene),
 660      &   etot,rms,frac,frac_nn,co
 661 cjlee end
 662         else
 663           write (istat,'(i5,14(f12.3))') iconf,
 664      &   (energy(print_order(i)),i=1,nprint_ene),etot
 665         endif
 666       enddo
 667    11 continue
 668  1100 continue
 669 #endif
 670       return
 671       end
 672 c---------------------------------------------------------------------------
 673       subroutine exec_checkgrad
 674       implicit real*8 (a-h,o-z)
 675       include 'DIMENSIONS'
 676 #ifdef MPI
 677       include 'mpif.h'
 678 #endif
 679       include 'COMMON.SETUP'
 680       include 'COMMON.TIME1'
 681       include 'COMMON.INTERACT'
 682       include 'COMMON.NAMES'
 683       include 'COMMON.GEO'
 684       include 'COMMON.HEADER'
 685       include 'COMMON.CONTROL'
 686       include 'COMMON.CONTACTS'
 687       include 'COMMON.CHAIN'
 688       include 'COMMON.VAR'
 689       include 'COMMON.IOUNITS'
 690       include 'COMMON.FFIELD'
 691       include 'COMMON.REMD'
 692       include 'COMMON.MD'
 693       include 'COMMON.SBRIDGE'
 694       common /srutu/ icall
 695       double precision energy(0:max_ene)
 696 c      do i=2,nres
 697 c        vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
 698 c        if (itype(i).ne.10)
 699 c     &      vbld(i+nres)=vbld(i+nres)+ran_number(-0.001d0,0.001d0)
 700 c      enddo
 701       if (indpdb.eq.0) call chainbuild
 702 c      do i=0,nres
 703 c        do j=1,3
 704 c          dc(j,i)=dc(j,i)+ran_number(-0.2d0,0.2d0)
 705 c        enddo
 706 c      enddo
 707 c      do i=1,nres-1
 708 c        if (itype(i).ne.10) then
 709 c          do j=1,3
 710 c            dc(j,i+nres)=dc(j,i+nres)+ran_number(-0.2d0,0.2d0)
 711 c          enddo
 712 c        endif
 713 c      enddo
 714 c      do j=1,3
 715 c        dc(j,0)=ran_number(-0.2d0,0.2d0)
 716 c      enddo
 717       usampl=.true.
 718       totT=1.d0
 719       eq_time=0.0d0
 720       call read_fragments
 721       read(inp,*) t_bath
 722       call rescale_weights(t_bath)
 723       call chainbuild_cart
 724       call cartprint
 725       call intout
 726       icall=1
 727       call etotal(energy(0))
 728       etot = energy(0)
 729       call enerprint(energy(0))
 730       write (iout,*) "Uconst",Uconst," Uconst_back",uconst_back
 731       print *,'icheckgrad=',icheckgrad
 732       goto (10,20,30) icheckgrad
 733   10  call check_ecartint
 734       return
 735   20  call check_cartgrad
 736       return
 737   30  call check_eint
 738       return
 739       end
 740 c---------------------------------------------------------------------------
 741       subroutine exec_map
 742 C Energy maps
 743       call map_read
 744       call map
 745       return
 746       end
 747 c---------------------------------------------------------------------------
 748       subroutine exec_CSA
 749 #ifdef MPI
 750       include "mpif.h"
 751 #endif
 752       include 'DIMENSIONS'
 753       include 'COMMON.IOUNITS'
 754 C Conformational Space Annealling programmed by Jooyoung Lee.
 755 C This method works only with parallel machines!
 756 #ifdef MPI
 757       call together
 758 #else
 759       write (iout,*) "CSA works on parallel machines only"
 760 #endif
 761       return
 762       end
 763 c---------------------------------------------------------------------------
 764       subroutine exec_softreg
 765       implicit real*8 (a-h,o-z)
 766       include 'DIMENSIONS'
 767       include 'COMMON.IOUNITS'
 768       include 'COMMON.CONTROL'
 769       double precision energy(0:max_ene)
 770       logical debug /.false./
 771       call chainbuild
 772       call etotal(energy(0))
 773       call enerprint(energy(0))
 774       if (.not.lsecondary) then
 775         write(iout,*) 'Calling secondary structure recognition'
 776         call secondary2(debug)
 777       else
 778         write(iout,*) 'Using secondary structure supplied in pdb'
 779       endif
 780
 781       call softreg
 782
 783       call etotal(energy(0))
 784       etot=energy(0)
 785       call enerprint(energy(0))
 786       call intout
 787       call briefout(0,etot)
 788       call secondary2(.true.)
 789       if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 790       return
 791       end