source/unres/src_MD-M/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  4/25/08 7:29PM by adam'
  56       if (me.eq.king) call cinfo
  57 C Read force field parameters and job setup data
  58       call readrtns
  59 C
  60       if (me.eq.king .or. .not. out1file) then
  61        write (iout,'(2a/)')
  62      & text_mode_calc(modecalc)(:ilen(text_mode_calc(modecalc))),
  63      & ' calculation.'
  64        if (minim) write (iout,'(a)')
  65      &  'Conformations will be energy-minimized.'
  66        write (iout,'(80(1h*)/)')
  67       endif
  68       call flush(iout)
  69 C
  70       if (modecalc.eq.-2) then
  71         call test
  72         stop
  73       else if (modecalc.eq.-1) then
  74         write(iout,*) "call check_sc_map next"
  75         call check_bond
  76         stop
  77       endif
  78 #ifdef MPI
  79       if (fg_rank.gt.0) then
  80 C Fine-grain slaves just do energy and gradient components.
  81         call ergastulum ! slave workhouse in Latin
  82       else
  83 #endif
  84       if (modecalc.eq.0) then
  85         call exec_eeval_or_minim
  86       else if (modecalc.eq.1) then
  87         call exec_regularize
  88       else if (modecalc.eq.2) then
  89         call exec_thread
  90       else if (modecalc.eq.3 .or. modecalc .eq.6) then
  91         call exec_MC
  92       else if (modecalc.eq.4) then
  93         call exec_mult_eeval_or_minim
  94       else if (modecalc.eq.5) then
  95         call exec_checkgrad
  96       else if (ModeCalc.eq.7) then
  97         call exec_map
  98       else if (ModeCalc.eq.8) then
  99         call exec_CSA
 100       else if (modecalc.eq.11) then
 101         call exec_softreg
 102       else if (modecalc.eq.12) then
 103         call exec_MD
 104       else if (modecalc.eq.14) then
 105         call exec_MREMD
 106       else
 107         write (iout,'(a)') 'This calculation type is not supported',
 108      &   ModeCalc
 109       endif
 110 #ifdef MPI
 111       endif
 112 C Finish task.
 113       if (fg_rank.eq.0) call finish_task
 114 c      call memmon_print_usage()
 115 #ifdef TIMING
 116        call print_detailed_timing
 117 #endif
 118       call MPI_Finalize(ierr)
 119       stop 'Bye Bye...'
 120 #else
 121       call dajczas(tcpu(),hrtime,mintime,sectime)
 122       stop '********** Program terminated normally.'
 123 #endif
 124       end
 125 c--------------------------------------------------------------------------
 126       subroutine exec_MD
 127       include 'DIMENSIONS'
 128 #ifdef MPI
 129       include "mpif.h"
 130 #endif
 131       include 'COMMON.SETUP'
 132       include 'COMMON.CONTROL'
 133       include 'COMMON.IOUNITS'
 134 c      if (me.eq.king .or. .not. out1file) then
 135 c        write (iout,*) "Calling chainbuild"
 136 c        call flush(iout)
 137 c      endif
 138       call chainbuild
 139 c      if (me.eq.king .or. .not. out1file) then
 140 c        write (iout,*) "Calling MD"
 141 c        call flush(iout)
 142 c      endif
 143       call MD
 144       return
 145       end
 146 c---------------------------------------------------------------------------
 147       subroutine exec_MREMD
 148       include 'DIMENSIONS'
 149 #ifdef MPI
 150       include "mpif.h"
 151 #endif
 152       include 'COMMON.SETUP'
 153       include 'COMMON.CONTROL'
 154       include 'COMMON.IOUNITS'
 155       include 'COMMON.REMD'
 156       if (me.eq.king .or. .not. out1file)
 157      &   write (iout,*) "Calling chainbuild"
 158       call chainbuild
 159       if (me.eq.king .or. .not. out1file)
 160      &   write (iout,*) "Calling REMD"
 161       if (remd_mlist) then
 162         call MREMD
 163       else
 164         do i=1,nrep
 165           remd_m(i)=1
 166         enddo
 167         call MREMD
 168       endif
 169       return
 170       end
 171 c---------------------------------------------------------------------------
 172       subroutine exec_eeval_or_minim
 173       implicit real*8 (a-h,o-z)
 174       include 'DIMENSIONS'
 175 #ifdef MPI
 176       include 'mpif.h'
 177 #endif
 178       include 'COMMON.SETUP'
 179       include 'COMMON.TIME1'
 180       include 'COMMON.INTERACT'
 181       include 'COMMON.NAMES'
 182       include 'COMMON.GEO'
 183       include 'COMMON.HEADER'
 184       include 'COMMON.CONTROL'
 185       include 'COMMON.CONTACTS'
 186       include 'COMMON.CHAIN'
 187       include 'COMMON.VAR'
 188       include 'COMMON.IOUNITS'
 189       include 'COMMON.FFIELD'
 190       include 'COMMON.REMD'
 191       include 'COMMON.MD'
 192       include 'COMMON.SBRIDGE'
 193       common /srutu/ icall
 194       double precision energy(0:n_ene)
 195       double precision energy_long(0:n_ene),energy_short(0:n_ene)
 196       double precision varia(maxvar)
 197       if (indpdb.eq.0) call chainbuild
 198       time00=MPI_Wtime()
 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       time_ene=MPI_Wtime()-time00
 218       write (iout,*) "Time for energy evaluation",time_ene
 219       print *,"after etotal"
 220       etota = energy(0)
 221       etot =etota
 222       call enerprint(energy(0))
 223       call hairpin(.true.,nharp,iharp)
 224       call secondary2(.true.)
 225       if (minim) then
 226 crc overlap test
 227         if (overlapsc) then
 228           print *, 'Calling OVERLAP_SC'
 229           call overlap_sc(fail)
 230         endif
 231
 232         if (searchsc) then
 233           call sc_move(2,nres-1,10,1d10,nft_sc,etot)
 234           print *,'SC_move',nft_sc,etot
 235           write(iout,*) 'SC_move',nft_sc,etot
 236         endif
 237
 238         if (dccart) then
 239           print *, 'Calling MINIM_DC'
 240           time1=MPI_WTIME()
 241           call minim_dc(etot,iretcode,nfun)
 242         else
 243           if (indpdb.ne.0) then
 244             call bond_regular
 245             call chainbuild
 246           endif
 247           call geom_to_var(nvar,varia)
 248           print *,'Calling MINIMIZE.'
 249           time1=MPI_WTIME()
 250           call minimize(etot,varia,iretcode,nfun)
 251         endif
 252         print *,'SUMSL return code is',iretcode,' eval ',nfun
 253         evals=nfun/(MPI_WTIME()-time1)
 254         print *,'# eval/s',evals
 255         print *,'refstr=',refstr
 256         call hairpin(.true.,nharp,iharp)
 257         call secondary2(.true.)
 258         call etotal(energy(0))
 259         etot = energy(0)
 260         call enerprint(energy(0))
 261
 262         call intout
 263         call briefout(0,etot)
 264         if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 265           write (iout,'(a,i3)') 'SUMSL return code:',iretcode
 266           write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
 267           write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals
 268       else
 269         print *,'refstr=',refstr
 270         if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 271         call briefout(0,etot)
 272       endif
 273       if (outpdb) call pdbout(etot,titel(:32),ipdb)
 274       if (outmol2) call mol2out(etot,titel(:32))
 275       return
 276       end
 277 c---------------------------------------------------------------------------
 278       subroutine exec_regularize
 279       implicit real*8 (a-h,o-z)
 280       include 'DIMENSIONS'
 281 #ifdef MPI
 282       include 'mpif.h'
 283 #endif
 284       include 'COMMON.SETUP'
 285       include 'COMMON.TIME1'
 286       include 'COMMON.INTERACT'
 287       include 'COMMON.NAMES'
 288       include 'COMMON.GEO'
 289       include 'COMMON.HEADER'
 290       include 'COMMON.CONTROL'
 291       include 'COMMON.CONTACTS'
 292       include 'COMMON.CHAIN'
 293       include 'COMMON.VAR'
 294       include 'COMMON.IOUNITS'
 295       include 'COMMON.FFIELD'
 296       include 'COMMON.REMD'
 297       include 'COMMON.MD'
 298       include 'COMMON.SBRIDGE'
 299       double precision energy(0:n_ene)
 300
 301       call gen_dist_constr
 302       call sc_conf
 303       call intout
 304       call regularize(nct-nnt+1,etot,rms,cref(1,nnt,1),iretcode)
 305       call etotal(energy(0))
 306       energy(0)=energy(0)-energy(14)
 307       etot=energy(0)
 308       call enerprint(energy(0))
 309       call intout
 310       call briefout(0,etot)
 311       if (outpdb) call pdbout(etot,titel(:32),ipdb)
 312       if (outmol2) call mol2out(etot,titel(:32))
 313       if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 314       write (iout,'(a,i3)') 'SUMSL return code:',iretcode
 315       return
 316       end
 317 c---------------------------------------------------------------------------
 318       subroutine exec_thread
 319       include 'DIMENSIONS'
 320 #ifdef MP
 321       include "mpif.h"
 322 #endif
 323       include "COMMON.SETUP"
 324       call thread_seq
 325       return
 326       end
 327 c---------------------------------------------------------------------------
 328       subroutine exec_MC
 329       implicit real*8 (a-h,o-z)
 330       include 'DIMENSIONS'
 331       character*10 nodeinfo
 332       double precision varia(maxvar)
 333 #ifdef MPI
 334       include "mpif.h"
 335 #endif
 336       include "COMMON.SETUP"
 337       include 'COMMON.CONTROL'
 338       call mcm_setup
 339       if (minim) then
 340 #ifdef MPI
 341         if (modecalc.eq.3) then
 342           call do_mcm(ipar)
 343         else
 344           call entmcm
 345         endif
 346 #else
 347         if (modecalc.eq.3) then
 348           call do_mcm(ipar)
 349         else
 350           call entmcm
 351         endif
 352 #endif
 353       else
 354         call monte_carlo
 355       endif
 356       return
 357       end
 358 c---------------------------------------------------------------------------
 359       subroutine exec_mult_eeval_or_minim
 360       implicit real*8 (a-h,o-z)
 361       include 'DIMENSIONS'
 362 #ifdef MPI
 363       include 'mpif.h'
 364       dimension muster(mpi_status_size)
 365 #endif
 366       include 'COMMON.SETUP'
 367       include 'COMMON.TIME1'
 368       include 'COMMON.INTERACT'
 369       include 'COMMON.NAMES'
 370       include 'COMMON.GEO'
 371       include 'COMMON.HEADER'
 372       include 'COMMON.CONTROL'
 373       include 'COMMON.CONTACTS'
 374       include 'COMMON.CHAIN'
 375       include 'COMMON.VAR'
 376       include 'COMMON.IOUNITS'
 377       include 'COMMON.FFIELD'
 378       include 'COMMON.REMD'
 379       include 'COMMON.MD'
 380       include 'COMMON.SBRIDGE'
 381       double precision varia(maxvar)
 382       dimension ind(6)
 383       double precision energy(0:max_ene)
 384       logical eof
 385       eof=.false.
 386 #ifdef MPI
 387       if(me.ne.king) then
 388         call minim_mcmf
 389         return
 390       endif
 391
 392       close (intin)
 393       open(intin,file=intinname,status='old')
 394       write (istat,'(a5,20a12)')"#    ",
 395      &  (wname(print_order(i)),i=1,nprint_ene)
 396       if (refstr) then
 397         write (istat,'(a5,20a12)')"#    ",
 398      &   (ename(print_order(i)),i=1,nprint_ene),
 399      &   "ETOT total","RMSD","nat.contact","nnt.contact"
 400       else
 401         write (istat,'(a5,20a12)')"#    ",
 402      &    (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
 403       endif
 404
 405       if (.not.minim) then
 406         do while (.not. eof)
 407           if (read_cart) then
 408             read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
 409             call read_x(intin,*11)
 410 #ifdef MPI
 411 c Broadcast the order to compute internal coordinates to the slaves.
 412             if (nfgtasks.gt.1)
 413      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 414 #endif
 415             call int_from_cart1(.false.)
 416           else
 417             read (intin,'(i5)',end=1100,err=1100) iconf
 418             call read_angles(intin,*11)
 419             call geom_to_var(nvar,varia)
 420             call chainbuild
 421           endif
 422           write (iout,'(a,i7)') 'Conformation #',iconf
 423           call etotal(energy(0))
 424           call briefout(iconf,energy(0))
 425           call enerprint(energy(0))
 426           etot=energy(0)
 427           if (refstr) then
 428             call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 429             write (istat,'(i5,20(f12.3))') iconf,
 430      &      (energy(print_order(i)),i=1,nprint_ene),etot,
 431      &       rms,frac,frac_nn,co
 432 cjlee end
 433           else
 434             write (istat,'(i5,16(f12.3))') iconf,
 435      &     (energy(print_order(i)),i=1,nprint_ene),etot
 436           endif
 437         enddo
 438 1100    continue
 439         goto 1101
 440       endif
 441
 442       mm=0
 443       imm=0
 444       nft=0
 445       ene0=0.0d0
 446       n=0
 447       iconf=0
 448 c      do n=1,nzsc
 449       do while (.not. eof)
 450         mm=mm+1
 451         if (mm.lt.nodes) then
 452           if (read_cart) then
 453             read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
 454             call read_x(intin,*11)
 455 #ifdef MPI
 456 c Broadcast the order to compute internal coordinates to the slaves.
 457             if (nfgtasks.gt.1)
 458      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 459 #endif
 460             call int_from_cart1(.false.)
 461           else
 462             read (intin,'(i5)',end=11,err=11) iconf
 463             call read_angles(intin,*11)
 464             call geom_to_var(nvar,varia)
 465             call chainbuild
 466           endif
 467           write (iout,'(a,i7)') 'Conformation #',iconf
 468           n=n+1
 469          imm=imm+1
 470          ind(1)=1
 471          ind(2)=n
 472          ind(3)=0
 473          ind(4)=0
 474          ind(5)=0
 475          ind(6)=0
 476          ene0=0.0d0
 477          call mpi_send(ind,6,mpi_integer,mm,idint,CG_COMM,
 478      *                  ierr)
 479          call mpi_send(varia,nvar,mpi_double_precision,mm,
 480      *                  idreal,CG_COMM,ierr)
 481          call mpi_send(ene0,1,mpi_double_precision,mm,
 482      *                  idreal,CG_COMM,ierr)
 483 c         print *,'task ',n,' sent to worker ',mm,nvar
 484         else
 485          call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
 486      *                 CG_COMM,muster,ierr)
 487          man=muster(mpi_source)
 488 c         print *,'receiving result from worker ',man,' (',iii1,iii,')'
 489          call mpi_recv(varia,nvar,mpi_double_precision,
 490      *               man,idreal,CG_COMM,muster,ierr)
 491          call mpi_recv(ene,1,
 492      *               mpi_double_precision,man,idreal,
 493      *               CG_COMM,muster,ierr)
 494          call mpi_recv(ene0,1,
 495      *               mpi_double_precision,man,idreal,
 496      *               CG_COMM,muster,ierr)
 497 c         print *,'result received from worker ',man,' sending now'
 498
 499           call var_to_geom(nvar,varia)
 500           call chainbuild
 501           call etotal(energy(0))
 502           iconf=ind(2)
 503           write (iout,*)
 504           write (iout,*)
 505           write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
 506
 507           etot=energy(0)
 508           call enerprint(energy(0))
 509           call briefout(it,etot)
 510 c          if (minim) call briefout(it,etot)
 511           if (refstr) then
 512             call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 513             write (istat,'(i5,19(f12.3))') iconf,
 514      &     (energy(print_order(i)),i=1,nprint_ene),etot,
 515      &     rms,frac,frac_nn,co
 516           else
 517             write (istat,'(i5,15(f12.3))') iconf,
 518      &     (energy(print_order(i)),i=1,nprint_ene),etot
 519           endif
 520
 521           imm=imm-1
 522           if (read_cart) then
 523             read (intin,'(e15.10,e15.5)',end=1101,err=1101) time,ene
 524             call read_x(intin,*11)
 525 #ifdef MPI
 526 c Broadcast the order to compute internal coordinates to the slaves.
 527             if (nfgtasks.gt.1)
 528      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 529 #endif
 530             call int_from_cart1(.false.)
 531           else
 532             read (intin,'(i5)',end=1101,err=1101) iconf
 533             call read_angles(intin,*11)
 534             call geom_to_var(nvar,varia)
 535             call chainbuild
 536           endif
 537           n=n+1
 538           imm=imm+1
 539           ind(1)=1
 540           ind(2)=n
 541           ind(3)=0
 542           ind(4)=0
 543           ind(5)=0
 544           ind(6)=0
 545           call mpi_send(ind,6,mpi_integer,man,idint,CG_COMM,
 546      *                  ierr)
 547           call mpi_send(varia,nvar,mpi_double_precision,man,
 548      *                  idreal,CG_COMM,ierr)
 549           call mpi_send(ene0,1,mpi_double_precision,man,
 550      *                  idreal,CG_COMM,ierr)
 551           nf_mcmf=nf_mcmf+ind(4)
 552           nmin=nmin+1
 553         endif
 554       enddo
 555 11    continue
 556       do j=1,imm
 557         call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
 558      *               CG_COMM,muster,ierr)
 559         man=muster(mpi_source)
 560         call mpi_recv(varia,nvar,mpi_double_precision,
 561      *               man,idreal,CG_COMM,muster,ierr)
 562         call mpi_recv(ene,1,
 563      *               mpi_double_precision,man,idreal,
 564      *               CG_COMM,muster,ierr)
 565         call mpi_recv(ene0,1,
 566      *               mpi_double_precision,man,idreal,
 567      *               CG_COMM,muster,ierr)
 568
 569         call var_to_geom(nvar,varia)
 570         call chainbuild
 571         call etotal(energy(0))
 572         iconf=ind(2)
 573         write (iout,*)
 574         write (iout,*)
 575         write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
 576
 577         etot=energy(0)
 578         call enerprint(energy(0))
 579         call briefout(it,etot)
 580         if (refstr) then
 581           call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 582           write (istat,'(i5,19(f12.3))') iconf,
 583      &   (energy(print_order(i)),i=1,nprint_ene),etot,
 584      &   rms,frac,frac_nn,co
 585         else
 586           write (istat,'(i5,15(f12.3))') iconf,
 587      &    (energy(print_order(i)),i=1,nprint_ene),etot
 588         endif
 589         nmin=nmin+1
 590       enddo
 591 1101  continue
 592       do i=1, nodes-1
 593          ind(1)=0
 594          ind(2)=0
 595          ind(3)=0
 596          ind(4)=0
 597          ind(5)=0
 598          ind(6)=0
 599          call mpi_send(ind,6,mpi_integer,i,idint,CG_COMM,
 600      *                  ierr)
 601       enddo
 602 #else
 603       close (intin)
 604       open(intin,file=intinname,status='old')
 605       write (istat,'(a5,20a12)')"#    ",
 606      &   (wname(print_order(i)),i=1,nprint_ene)
 607       write (istat,'("#    ",20(1pe12.4))')
 608      &   (weights(print_order(i)),i=1,nprint_ene)
 609       if (refstr) then
 610         write (istat,'(a5,20a12)')"#    ",
 611      &   (ename(print_order(i)),i=1,nprint_ene),
 612      &   "ETOT total","RMSD","nat.contact","nnt.contact"
 613       else
 614         write (istat,'(a5,14a12)')"#    ",
 615      &   (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
 616       endif
 617       do while (.not. eof)
 618           if (read_cart) then
 619             read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
 620             call read_x(intin,*11)
 621 #ifdef MPI
 622 c Broadcast the order to compute internal coordinates to the slaves.
 623             if (nfgtasks.gt.1)
 624      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 625 #endif
 626             call int_from_cart1(.false.)
 627           else
 628             read (intin,'(i5)',end=1100,err=1100) iconf
 629             call read_angles(intin,*11)
 630             call geom_to_var(nvar,varia)
 631             call chainbuild
 632           endif
 633         write (iout,'(a,i7)') 'Conformation #',iconf
 634         if (minim) call minimize(etot,varia,iretcode,nfun)
 635         call etotal(energy(0))
 636
 637         etot=energy(0)
 638         call enerprint(energy(0))
 639         if (minim) call briefout(it,etot)
 640         if (refstr) then
 641           call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 642           write (istat,'(i5,18(f12.3))') iconf,
 643      &   (energy(print_order(i)),i=1,nprint_ene),
 644      &   etot,rms,frac,frac_nn,co
 645 cjlee end
 646         else
 647           write (istat,'(i5,14(f12.3))') iconf,
 648      &   (energy(print_order(i)),i=1,nprint_ene),etot
 649         endif
 650       enddo
 651    11 continue
 652 #endif
 653       return
 654       end
 655 c---------------------------------------------------------------------------
 656       subroutine exec_checkgrad
 657       implicit real*8 (a-h,o-z)
 658       include 'DIMENSIONS'
 659 #ifdef MPI
 660       include 'mpif.h'
 661 #endif
 662       include 'COMMON.SETUP'
 663       include 'COMMON.TIME1'
 664       include 'COMMON.INTERACT'
 665       include 'COMMON.NAMES'
 666       include 'COMMON.GEO'
 667       include 'COMMON.HEADER'
 668       include 'COMMON.CONTROL'
 669       include 'COMMON.CONTACTS'
 670       include 'COMMON.CHAIN'
 671       include 'COMMON.VAR'
 672       include 'COMMON.IOUNITS'
 673       include 'COMMON.FFIELD'
 674       include 'COMMON.REMD'
 675       include 'COMMON.MD'
 676       include 'COMMON.SBRIDGE'
 677       common /srutu/ icall
 678       double precision energy(0:max_ene)
 679 c      do i=2,nres
 680 c        vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
 681 c        if (itype(i).ne.10)
 682 c     &      vbld(i+nres)=vbld(i+nres)+ran_number(-0.001d0,0.001d0)
 683 c      enddo
 684       if (indpdb.eq.0) call chainbuild
 685 c      do i=0,nres
 686 c        do j=1,3
 687 c          dc(j,i)=dc(j,i)+ran_number(-0.2d0,0.2d0)
 688 c        enddo
 689 c      enddo
 690 c      do i=1,nres-1
 691 c        if (itype(i).ne.10) then
 692 c          do j=1,3
 693 c            dc(j,i+nres)=dc(j,i+nres)+ran_number(-0.2d0,0.2d0)
 694 c          enddo
 695 c        endif
 696 c      enddo
 697 c      do j=1,3
 698 c        dc(j,0)=ran_number(-0.2d0,0.2d0)
 699 c      enddo
 700       usampl=.true.
 701       totT=1.d0
 702       eq_time=0.0d0
 703       call read_fragments
 704       call chainbuild_cart
 705       call cartprint
 706       call intout
 707       icall=1
 708       call etotal(energy(0))
 709       etot = energy(0)
 710       call enerprint(energy(0))
 711       write (iout,*) "Uconst",Uconst," Uconst_back",uconst_back
 712       print *,'icheckgrad=',icheckgrad
 713       goto (10,20,30) icheckgrad
 714   10  call check_ecartint
 715       return
 716   20  call check_cartgrad
 717       return
 718   30  call check_eint
 719       return
 720       end
 721 c---------------------------------------------------------------------------
 722       subroutine exec_map
 723 C Energy maps
 724       call map_read
 725       call map
 726       return
 727       end
 728 c---------------------------------------------------------------------------
 729       subroutine exec_CSA
 730 #ifdef MPI
 731       include "mpif.h"
 732 #endif
 733       include 'DIMENSIONS'
 734       include 'COMMON.IOUNITS'
 735 C Conformational Space Annealling programmed by Jooyoung Lee.
 736 C This method works only with parallel machines!
 737 #ifdef MPI
 738       call together
 739 #else
 740       write (iout,*) "CSA works on parallel machines only"
 741 #endif
 742       return
 743       end
 744 c---------------------------------------------------------------------------
 745       subroutine exec_softreg
 746       include 'DIMENSIONS'
 747       include 'COMMON.IOUNITS'
 748       include 'COMMON.CONTROL'
 749       double precision energy(0:max_ene)
 750       call chainbuild
 751       call etotal(energy(0))
 752       call enerprint(energy(0))
 753       if (.not.lsecondary) then
 754         write(iout,*) 'Calling secondary structure recognition'
 755         call secondary2(debug)
 756       else
 757         write(iout,*) 'Using secondary structure supplied in pdb'
 758       endif
 759
 760       call softreg
 761
 762       call etotal(energy(0))
 763       etot=energy(0)
 764       call enerprint(energy(0))
 765       call intout
 766       call briefout(0,etot)
 767       call secondary2(.true.)
 768       if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 769       return
 770       end