source/unres/src_MD/readrtns.F

   1       subroutine readrtns
   2       implicit real*8 (a-h,o-z)
   3       include 'DIMENSIONS'
   4 #ifdef MPI
   5       include 'mpif.h'
   6 #endif
   7       include 'COMMON.SETUP'
   8       include 'COMMON.CONTROL'
   9       include 'COMMON.SBRIDGE'
  10       include 'COMMON.IOUNITS'
  11       logical file_exist
  12 C Read force-field parameters except weights
  13       call parmread
  14 C Read job setup parameters
  15       call read_control
  16 C Read control parameters for energy minimzation if required
  17       if (minim) call read_minim
  18 C Read MCM control parameters if required
  19       if (modecalc.eq.3 .or. modecalc.eq.6) call mcmread
  20 C Read MD control parameters if reqjuired
  21       if (modecalc.eq.12) call read_MDpar
  22 C Read MREMD control parameters if required
  23       if (modecalc.eq.14) then
  24          call read_MDpar
  25          call read_REMDpar
  26       endif
  27 C Read MUCA control parameters if required
  28       if (lmuca) call read_muca
  29 C Read CSA control parameters if required (from fort.40 if exists
  30 C otherwise from general input file)
  31 csa      if (modecalc.eq.8) then
  32 csa       inquire (file="fort.40",exist=file_exist)
  33 csa       if (.not.file_exist) call csaread
  34 csa      endif
  35 cfmc      if (modecalc.eq.10) call mcmfread
  36 C Read molecule information, molecule geometry, energy-term weights, and
  37 C restraints if requested
  38       call molread
  39 C Print restraint information
  40 #ifdef MPI
  41       if (.not. out1file .or. me.eq.king) then
  42 #endif
  43       if (nhpb.gt.nss)
  44      &write (iout,'(a,i5,a)') "The following",nhpb-nss,
  45      & " distance constraints have been imposed"
  46       do i=nss+1,nhpb
  47         write (iout,'(3i6,i2,3f10.5)') i-nss,ihpb(i),jhpb(i),
  48      &     ibecarb(i),dhpb(i),dhpb1(i),forcon(i)
  49       enddo
  50 #ifdef MPI
  51       endif
  52 #endif
  53 c      print *,"Processor",myrank," leaves READRTNS"
  54       return
  55       end
  56 C-------------------------------------------------------------------------------
  57       subroutine read_control
  58 C
  59 C Read contorl data
  60 C
  61       implicit real*8 (a-h,o-z)
  62       include 'DIMENSIONS'
  63 #ifdef MP
  64       include 'mpif.h'
  65       logical OKRandom, prng_restart
  66       real*8  r1
  67 #endif
  68       include 'COMMON.IOUNITS'
  69       include 'COMMON.TIME1'
  70       include 'COMMON.THREAD'
  71       include 'COMMON.SBRIDGE'
  72       include 'COMMON.CONTROL'
  73       include 'COMMON.MCM'
  74       include 'COMMON.MAP'
  75       include 'COMMON.HEADER'
  76 csa      include 'COMMON.CSA'
  77       include 'COMMON.CHAIN'
  78       include 'COMMON.MUCA'
  79       include 'COMMON.MD'
  80       include 'COMMON.FFIELD'
  81       include 'COMMON.SETUP'
  82       COMMON /MACHSW/ KDIAG,ICORFL,IXDR
  83       character*8 diagmeth(0:3) /'Library','EVVRSP','Givens','Jacobi'/
  84       character*80 ucase
  85       character*320 controlcard
  86
  87       nglob_csa=0
  88       eglob_csa=1d99
  89       nmin_csa=0
  90       read (INP,'(a)') titel
  91       call card_concat(controlcard)
  92 c      out1file=index(controlcard,'OUT1FILE').gt.0 .or. fg_rank.gt.0
  93 c      print *,"Processor",me," fg_rank",fg_rank," out1file",out1file
  94       call reada(controlcard,'SEED',seed,0.0D0)
  95       call random_init(seed)
  96 C Set up the time limit (caution! The time must be input in minutes!)
  97       read_cart=index(controlcard,'READ_CART').gt.0
  98       call readi(controlcard,'CONSTR_DIST',constr_dist,0)
  99       call reada(controlcard,'TIMLIM',timlim,960.0D0) ! default 16 hours
 100       unres_pdb = index(controlcard,'UNRES_PDB') .gt. 0
 101       call reada(controlcard,'SAFETY',safety,30.0D0) ! default 30 minutes
 102       call reada(controlcard,'RMSDBC',rmsdbc,3.0D0)
 103       call reada(controlcard,'RMSDBC1',rmsdbc1,0.5D0)
 104       call reada(controlcard,'RMSDBC1MAX',rmsdbc1max,1.5D0)
 105       call reada(controlcard,'RMSDBCM',rmsdbcm,3.0D0)
 106       call reada(controlcard,'DRMS',drms,0.1D0)
 107       if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
 108        write (iout,'(a,f10.1)')'RMSDBC = ',rmsdbc
 109        write (iout,'(a,f10.1)')'RMSDBC1 = ',rmsdbc1
 110        write (iout,'(a,f10.1)')'RMSDBC1MAX = ',rmsdbc1max
 111        write (iout,'(a,f10.1)')'DRMS    = ',drms
 112        write (iout,'(a,f10.1)')'RMSDBCM = ',rmsdbcm
 113        write (iout,'(a,f10.1)') 'Time limit (min):',timlim
 114       endif
 115       call readi(controlcard,'NZ_START',nz_start,0)
 116       call readi(controlcard,'NZ_END',nz_end,0)
 117       call readi(controlcard,'IZ_SC',iz_sc,0)
 118       timlim=60.0D0*timlim
 119       safety = 60.0d0*safety
 120       timem=timlim
 121       modecalc=0
 122       call reada(controlcard,"T_BATH",t_bath,300.0d0)
 123       minim=(index(controlcard,'MINIMIZE').gt.0)
 124       dccart=(index(controlcard,'CART').gt.0)
 125       overlapsc=(index(controlcard,'OVERLAP').gt.0)
 126       overlapsc=.not.overlapsc
 127       searchsc=(index(controlcard,'NOSEARCHSC').gt.0)
 128       searchsc=.not.searchsc
 129       sideadd=(index(controlcard,'SIDEADD').gt.0)
 130       energy_dec=(index(controlcard,'ENERGY_DEC').gt.0)
 131       outpdb=(index(controlcard,'PDBOUT').gt.0)
 132       outmol2=(index(controlcard,'MOL2OUT').gt.0)
 133       pdbref=(index(controlcard,'PDBREF').gt.0)
 134       refstr=pdbref .or. (index(controlcard,'REFSTR').gt.0)
 135       indpdb=index(controlcard,'PDBSTART')
 136       extconf=(index(controlcard,'EXTCONF').gt.0)
 137       call readi(controlcard,'IPRINT',iprint,0)
 138       call readi(controlcard,'MAXGEN',maxgen,10000)
 139       call readi(controlcard,'MAXOVERLAP',maxoverlap,1000)
 140       call readi(controlcard,"KDIAG",kdiag,0)
 141       call readi(controlcard,"RESCALE_MODE",rescale_mode,2)
 142       if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0)
 143      & write (iout,*) "RESCALE_MODE",rescale_mode
 144       split_ene=index(controlcard,'SPLIT_ENE').gt.0
 145       if (index(controlcard,'REGULAR').gt.0.0D0) then
 146         call reada(controlcard,'WEIDIS',weidis,0.1D0)
 147         modecalc=1
 148         refstr=.true.
 149       endif
 150       if (index(controlcard,'CHECKGRAD').gt.0) then
 151         modecalc=5
 152         if (index(controlcard,'CART').gt.0) then
 153           icheckgrad=1
 154         elseif (index(controlcard,'CARINT').gt.0) then
 155           icheckgrad=2
 156         else
 157           icheckgrad=3
 158         endif
 159       elseif (index(controlcard,'THREAD').gt.0) then
 160         modecalc=2
 161         call readi(controlcard,'THREAD',nthread,0)
 162         if (nthread.gt.0) then
 163           call reada(controlcard,'WEIDIS',weidis,0.1D0)
 164         else
 165           if (fg_rank.eq.0)
 166      &    write (iout,'(a)')'A number has to follow the THREAD keyword.'
 167           stop 'Error termination in Read_Control.'
 168         endif
 169       else if (index(controlcard,'MCMA').gt.0) then
 170         modecalc=3
 171       else if (index(controlcard,'MCEE').gt.0) then
 172         modecalc=6
 173       else if (index(controlcard,'MULTCONF').gt.0) then
 174         modecalc=4
 175       else if (index(controlcard,'MAP').gt.0) then
 176         modecalc=7
 177         call readi(controlcard,'MAP',nmap,0)
 178       else if (index(controlcard,'CSA').gt.0) then
 179            write(*,*) "CSA not supported in this version"
 180            stop
 181 csa        modecalc=8
 182 crc      else if (index(controlcard,'ZSCORE').gt.0) then
 183 crc
 184 crc  ZSCORE is rm from UNRES, modecalc=9 is available
 185 crc
 186 crc        modecalc=9
 187 cfcm      else if (index(controlcard,'MCMF').gt.0) then
 188 cfmc        modecalc=10
 189       else if (index(controlcard,'SOFTREG').gt.0) then
 190         modecalc=11
 191       else if (index(controlcard,'CHECK_BOND').gt.0) then
 192         modecalc=-1
 193       else if (index(controlcard,'TEST').gt.0) then
 194         modecalc=-2
 195       else if (index(controlcard,'MD').gt.0) then
 196         modecalc=12
 197       else if (index(controlcard,'RE ').gt.0) then
 198         modecalc=14
 199       endif
 200
 201       lmuca=index(controlcard,'MUCA').gt.0
 202       call readi(controlcard,'MUCADYN',mucadyn,0)
 203       call readi(controlcard,'MUCASMOOTH',muca_smooth,0)
 204       if (lmuca .and. (me.eq.king .or. .not.out1file ))
 205      & then
 206        write (iout,*) 'MUCADYN=',mucadyn
 207        write (iout,*) 'MUCASMOOTH=',muca_smooth
 208       endif
 209
 210       iscode=index(controlcard,'ONE_LETTER')
 211       indphi=index(controlcard,'PHI')
 212       indback=index(controlcard,'BACK')
 213       iranconf=index(controlcard,'RAND_CONF')
 214       i2ndstr=index(controlcard,'USE_SEC_PRED')
 215       gradout=index(controlcard,'GRADOUT').gt.0
 216       gnorm_check=index(controlcard,'GNORM_CHECK').gt.0
 217
 218       if(me.eq.king.or..not.out1file)
 219      & write (iout,'(2a)') diagmeth(kdiag),
 220      &  ' routine used to diagonalize matrices.'
 221       return
 222       end
 223 c--------------------------------------------------------------------------
 224       subroutine read_REMDpar
 225 C
 226 C Read REMD settings
 227 C
 228       implicit real*8 (a-h,o-z)
 229       include 'DIMENSIONS'
 230       include 'COMMON.IOUNITS'
 231       include 'COMMON.TIME1'
 232       include 'COMMON.MD'
 233 #ifndef LANG0
 234       include 'COMMON.LANGEVIN'
 235 #else
 236       include 'COMMON.LANGEVIN.lang0'
 237 #endif
 238       include 'COMMON.INTERACT'
 239       include 'COMMON.NAMES'
 240       include 'COMMON.GEO'
 241       include 'COMMON.REMD'
 242       include 'COMMON.CONTROL'
 243       include 'COMMON.SETUP'
 244       character*80 ucase
 245       character*320 controlcard
 246       character*3200 controlcard1
 247       integer iremd_m_total
 248
 249       if(me.eq.king.or..not.out1file)
 250      & write (iout,*) "REMD setup"
 251
 252       call card_concat(controlcard)
 253       call readi(controlcard,"NREP",nrep,3)
 254       call readi(controlcard,"NSTEX",nstex,1000)
 255       call reada(controlcard,"RETMIN",retmin,10.0d0)
 256       call reada(controlcard,"RETMAX",retmax,1000.0d0)
 257       mremdsync=(index(controlcard,'SYNC').gt.0)
 258       call readi(controlcard,"NSYN",i_sync_step,100)
 259       restart1file=(index(controlcard,'REST1FILE').gt.0)
 260       traj1file=(index(controlcard,'TRAJ1FILE').gt.0)
 261       call readi(controlcard,"TRAJCACHE",max_cache_traj_use,1)
 262       if(max_cache_traj_use.gt.max_cache_traj)
 263      &           max_cache_traj_use=max_cache_traj
 264       if(me.eq.king.or..not.out1file) then
 265 cd       if (traj1file) then
 266 crc caching is in testing - NTWX is not ignored
 267 cd        write (iout,*) "NTWX value is ignored"
 268 cd        write (iout,*) "  trajectory is stored to one file by master"
 269 cd        write (iout,*) "  before exchange at NSTEX intervals"
 270 cd       endif
 271        write (iout,*) "NREP= ",nrep
 272        write (iout,*) "NSTEX= ",nstex
 273        write (iout,*) "SYNC= ",mremdsync
 274        write (iout,*) "NSYN= ",i_sync_step
 275        write (iout,*) "TRAJCACHE= ",max_cache_traj_use
 276       endif
 277
 278       t_exchange_only=(index(controlcard,'TONLY').gt.0)
 279       call readi(controlcard,"HREMD",hremd,0)
 280       if((me.eq.king.or..not.out1file).and.hremd.gt.0) then
 281         write (iout,*) "Hamiltonian REMD with ",hremd," sets of weights"
 282       endif
 283       if(usampl.and.hremd.gt.0) then
 284             write (iout,'(//a)')
 285      &      "========== ERROR: USAMPL and HREMD cannot be used together"
 286 #ifdef MPI
 287             call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE)
 288 #endif
 289             stop
 290       endif
 291
 292
 293       remd_tlist=.false.
 294       if (index(controlcard,'TLIST').gt.0) then
 295          remd_tlist=.true.
 296          call card_concat(controlcard1)
 297          read(controlcard1,*) (remd_t(i),i=1,nrep)
 298          if(me.eq.king.or..not.out1file)
 299      &    write (iout,*)'tlist',(remd_t(i),i=1,nrep)
 300       endif
 301       remd_mlist=.false.
 302       if (index(controlcard,'MLIST').gt.0) then
 303          remd_mlist=.true.
 304          call card_concat(controlcard1)
 305          read(controlcard1,*) (remd_m(i),i=1,nrep)
 306          if(me.eq.king.or..not.out1file) then
 307           write (iout,*)'mlist',(remd_m(i),i=1,nrep)
 308           iremd_m_total=0
 309           do i=1,nrep
 310            iremd_m_total=iremd_m_total+remd_m(i)
 311           enddo
 312           if(hremd.gt.1)then
 313            write (iout,*) 'Total number of replicas ',
 314      &       iremd_m_total*hremd
 315           else
 316            write (iout,*) 'Total number of replicas ',iremd_m_total
 317           endif
 318          endif
 319       endif
 320       if(me.eq.king.or..not.out1file)
 321      &   write (iout,'(/30(1h=),a,29(1h=)/)') " End of REMD run setup "
 322       return
 323       end
 324 c--------------------------------------------------------------------------
 325       subroutine read_MDpar
 326 C
 327 C Read MD settings
 328 C
 329       implicit real*8 (a-h,o-z)
 330       include 'DIMENSIONS'
 331       include 'COMMON.IOUNITS'
 332       include 'COMMON.TIME1'
 333       include 'COMMON.MD'
 334 #ifndef LANG0
 335       include 'COMMON.LANGEVIN'
 336 #else
 337       include 'COMMON.LANGEVIN.lang0'
 338 #endif
 339       include 'COMMON.INTERACT'
 340       include 'COMMON.NAMES'
 341       include 'COMMON.GEO'
 342       include 'COMMON.SETUP'
 343       include 'COMMON.CONTROL'
 344       include 'COMMON.SPLITELE'
 345       character*80 ucase
 346       character*320 controlcard
 347
 348       call card_concat(controlcard)
 349       call readi(controlcard,"NSTEP",n_timestep,1000000)
 350       call readi(controlcard,"NTWE",ntwe,100)
 351       call readi(controlcard,"NTWX",ntwx,1000)
 352       call reada(controlcard,"DT",d_time,1.0d-1)
 353       call reada(controlcard,"DVMAX",dvmax,2.0d1)
 354       call reada(controlcard,"DAMAX",damax,1.0d1)
 355       call reada(controlcard,"EDRIFTMAX",edriftmax,1.0d+1)
 356       call readi(controlcard,"LANG",lang,0)
 357       RESPA = index(controlcard,"RESPA") .gt. 0
 358       call readi(controlcard,"NTIME_SPLIT",ntime_split,1)
 359       ntime_split0=ntime_split
 360       call readi(controlcard,"MAXTIME_SPLIT",maxtime_split,64)
 361       ntime_split0=ntime_split
 362       call reada(controlcard,"R_CUT",r_cut,2.0d0)
 363       call reada(controlcard,"LAMBDA",rlamb,0.3d0)
 364       rest = index(controlcard,"REST").gt.0
 365       tbf = index(controlcard,"TBF").gt.0
 366       call readi(controlcard,"HMC",hmc,0)
 367       tnp = index(controlcard,"NOSEPOINCARE99").gt.0
 368       tnp1 = index(controlcard,"NOSEPOINCARE01").gt.0
 369       tnh = index(controlcard,"NOSEHOOVER96").gt.0
 370       if (RESPA.and.tnh)then
 371         xiresp = index(controlcard,"XIRESP").gt.0
 372       endif
 373       call reada(controlcard,"Q_NP",Q_np,0.1d0)
 374       usampl = index(controlcard,"USAMPL").gt.0
 375
 376       mdpdb = index(controlcard,"MDPDB").gt.0
 377       call reada(controlcard,"T_BATH",t_bath,300.0d0)
 378       call reada(controlcard,"TAU_BATH",tau_bath,1.0d-1)
 379       call reada(controlcard,"EQ_TIME",eq_time,1.0d+4)
 380       call readi(controlcard,"RESET_MOMENT",count_reset_moment,1000)
 381       if (count_reset_moment.eq.0) count_reset_moment=1000000000
 382       call readi(controlcard,"RESET_VEL",count_reset_vel,1000)
 383       reset_moment=lang.eq.0 .and. tbf .and. count_reset_moment.gt.0
 384       reset_vel=lang.eq.0 .and. tbf .and. count_reset_vel.gt.0
 385       if (count_reset_vel.eq.0) count_reset_vel=1000000000
 386       large = index(controlcard,"LARGE").gt.0
 387       print_compon = index(controlcard,"PRINT_COMPON").gt.0
 388       rattle = index(controlcard,"RATTLE").gt.0
 389 c  if performing umbrella sampling, fragments constrained are read from the fragment file
 390       nset=0
 391       if(usampl) then
 392         call read_fragments
 393       endif
 394
 395       if(me.eq.king.or..not.out1file) then
 396        write (iout,*)
 397        write (iout,'(27(1h=),a26,27(1h=))') " Parameters of the MD run "
 398        write (iout,*)
 399        write (iout,'(a)') "The units are:"
 400        write (iout,'(a)') "positions: angstrom, time: 48.9 fs"
 401        write (iout,'(2a)') "velocity: angstrom/(48.9 fs),",
 402      &  " acceleration: angstrom/(48.9 fs)**2"
 403        write (iout,'(a)') "energy: kcal/mol, temperature: K"
 404        write (iout,*)
 405        write (iout,'(a60,i10)') "Number of time steps:",n_timestep
 406        write (iout,'(a60,f10.5,a)')
 407      &  "Initial time step of numerical integration:",d_time,
 408      &  " natural units"
 409        write (iout,'(60x,f10.5,a)') d_time*48.9," fs"
 410        if (RESPA) then
 411         write (iout,'(2a,i4,a)')
 412      &    "A-MTS algorithm used; initial time step for fast-varying",
 413      &    " short-range forces split into",ntime_split," steps."
 414         write (iout,'(a,f5.2,a,f5.2)') "Short-range force cutoff",
 415      &   r_cut," lambda",rlamb
 416        endif
 417        write (iout,'(2a,f10.5)')
 418      &  "Maximum acceleration threshold to reduce the time step",
 419      &  "/increase split number:",damax
 420        write (iout,'(2a,f10.5)')
 421      &  "Maximum predicted energy drift to reduce the timestep",
 422      &  "/increase split number:",edriftmax
 423        write (iout,'(a60,f10.5)')
 424      & "Maximum velocity threshold to reduce velocities:",dvmax
 425        write (iout,'(a60,i10)') "Frequency of property output:",ntwe
 426        write (iout,'(a60,i10)') "Frequency of coordinate output:",ntwx
 427        if (rattle) write (iout,'(a60)')
 428      &  "Rattle algorithm used to constrain the virtual bonds"
 429       endif
 430       reset_fricmat=1000
 431       if (lang.gt.0) then
 432         call reada(controlcard,"ETAWAT",etawat,0.8904d0)
 433         call reada(controlcard,"RWAT",rwat,1.4d0)
 434         call reada(controlcard,"SCAL_FRIC",scal_fric,2.0d-2)
 435         surfarea=index(controlcard,"SURFAREA").gt.0
 436         call readi(controlcard,"RESET_FRICMAT",reset_fricmat,1000)
 437         if(me.eq.king.or..not.out1file)then
 438          write (iout,'(/a,$)') "Langevin dynamics calculation"
 439          if (lang.eq.1) then
 440           write (iout,'(a/)')
 441      &      " with direct integration of Langevin equations"
 442          else if (lang.eq.2) then
 443           write (iout,'(a/)') " with TINKER stochasic MD integrator"
 444          else if (lang.eq.3) then
 445           write (iout,'(a/)') " with Ciccotti's stochasic MD integrator"
 446          else if (lang.eq.4) then
 447           write (iout,'(a/)') " in overdamped mode"
 448          else
 449           write (iout,'(//a,i5)')
 450      &      "=========== ERROR: Unknown Langevin dynamics mode:",lang
 451           stop
 452          endif
 453          write (iout,'(a60,f10.5)') "Temperature:",t_bath
 454          write (iout,'(a60,f10.5)') "Viscosity of the solvent:",etawat
 455          write (iout,'(a60,f10.5)') "Radius of solvent molecule:",rwat
 456          write (iout,'(a60,f10.5)')
 457      &   "Scaling factor of the friction forces:",scal_fric
 458          if (surfarea) write (iout,'(2a,i10,a)')
 459      &     "Friction coefficients will be scaled by solvent-accessible",
 460      &     " surface area every",reset_fricmat," steps."
 461         endif
 462 c Calculate friction coefficients and bounds of stochastic forces
 463         eta=6*pi*cPoise*etawat
 464         if(me.eq.king.or..not.out1file)
 465      &   write(iout,'(a60,f10.5)')"Eta of the solvent in natural units:"
 466      &   ,eta
 467         gamp=scal_fric*(pstok+rwat)*eta
 468         stdfp=dsqrt(2*Rb*t_bath/d_time)
 469         do i=1,ntyp
 470           gamsc(i)=scal_fric*(restok(i)+rwat)*eta
 471           stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
 472         enddo
 473         if(me.eq.king.or..not.out1file)then
 474          write (iout,'(/2a/)')
 475      &   "Radii of site types and friction coefficients and std's of",
 476      &   " stochastic forces of fully exposed sites"
 477          write (iout,'(a5,f5.2,2f10.5)')'p',pstok,gamp,stdfp*dsqrt(gamp)
 478          do i=1,ntyp
 479           write (iout,'(a5,f5.2,2f10.5)') restyp(i),restok(i),
 480      &     gamsc(i),stdfsc(i)*dsqrt(gamsc(i))
 481          enddo
 482         endif
 483       else if (tbf) then
 484         if(me.eq.king.or..not.out1file)then
 485          write (iout,'(a)') "Berendsen bath calculation"
 486          write (iout,'(a60,f10.5)') "Temperature:",t_bath
 487          write (iout,'(a60,f10.5)') "Coupling constant (tau):",tau_bath
 488          if (reset_moment)
 489      &   write (iout,'(a,i10,a)') "Momenta will be reset at zero every",
 490      &   count_reset_moment," steps"
 491          if (reset_vel)
 492      &    write (iout,'(a,i10,a)')
 493      &    "Velocities will be reset at random every",count_reset_vel,
 494      &   " steps"
 495         endif
 496       else if (tnp .or. tnp1 .or. tnh) then
 497         if (tnp .or. tnp1) then
 498            write (iout,'(a)') "Nose-Poincare bath calculation"
 499            if (tnp) write (iout,'(a)')
 500      & "J.Comput.Phys. 151 114 (1999) S.D.Bond B.J.Leimkuhler B.B.Laird"
 501            if (tnp1) write (iout,'(a)') "JPSJ 70 75 (2001) S. Nose"
 502         else
 503            write (iout,'(a)') "Nose-Hoover bath calculation"
 504            write (iout,'(a)') "Mol.Phys. 87 1117 (1996) Martyna et al."
 505               nresn=1
 506               nyosh=1
 507               nnos=1
 508               do i=1,nnos
 509                qmass(i)=Q_np
 510                xlogs(i)=1.0
 511                vlogs(i)=0.0
 512               enddo
 513               do i=1,nyosh
 514                WDTI(i) = 1.0*d_time/nresn
 515                WDTI2(i)=WDTI(i)/2
 516                WDTI4(i)=WDTI(i)/4
 517                WDTI8(i)=WDTI(i)/8
 518               enddo
 519               if (RESPA) then
 520                if(xiresp) then
 521                  write (iout,'(a)') "NVT-XI-RESPA algorithm"
 522                else
 523                  write (iout,'(a)') "NVT-XO-RESPA algorithm"
 524                endif
 525                do i=1,nyosh
 526                 WDTIi(i) = 1.0*d_time/nresn/ntime_split
 527                 WDTIi2(i)=WDTIi(i)/2
 528                 WDTIi4(i)=WDTIi(i)/4
 529                 WDTIi8(i)=WDTIi(i)/8
 530                enddo
 531               endif
 532         endif
 533
 534         write (iout,'(a60,f10.5)') "Temperature:",t_bath
 535         write (iout,'(a60,f10.5)') "Q =",Q_np
 536         if (reset_moment)
 537      &  write (iout,'(a,i10,a)') "Momenta will be reset at zero every",
 538      &   count_reset_moment," steps"
 539         if (reset_vel)
 540      &    write (iout,'(a,i10,a)')
 541      &    "Velocities will be reset at random every",count_reset_vel,
 542      &   " steps"
 543
 544       else if (hmc.gt.0) then
 545          write (iout,'(a)') "Hybrid Monte Carlo calculation"
 546          write (iout,'(a60,f10.5)') "Temperature:",t_bath
 547          write (iout,'(a60,i10)')
 548      &         "Number of MD steps between Metropolis tests:",hmc
 549
 550       else
 551         if(me.eq.king.or..not.out1file)
 552      &   write (iout,'(a31)') "Microcanonical mode calculation"
 553       endif
 554       if(me.eq.king.or..not.out1file)then
 555        if (rest) write (iout,'(/a/)') "===== Calculation restarted ===="
 556        if (usampl) then
 557           write(iout,*) "MD running with constraints."
 558           write(iout,*) "Equilibration time ", eq_time, " mtus."
 559           write(iout,*) "Constraining ", nfrag," fragments."
 560           write(iout,*) "Length of each fragment, weight and q0:"
 561           do iset=1,nset
 562            write (iout,*) "Set of restraints #",iset
 563            do i=1,nfrag
 564               write(iout,'(2i5,f8.1,f7.4)') ifrag(1,i,iset),
 565      &           ifrag(2,i,iset),wfrag(i,iset),qinfrag(i,iset)
 566            enddo
 567            write(iout,*) "constraints between ", npair, "fragments."
 568            write(iout,*) "constraint pairs, weights and q0:"
 569            do i=1,npair
 570             write(iout,'(2i5,f8.1,f7.4)') ipair(1,i,iset),
 571      &             ipair(2,i,iset),wpair(i,iset),qinpair(i,iset)
 572            enddo
 573            write(iout,*) "angle constraints within ", nfrag_back,
 574      &      "backbone fragments."
 575            write(iout,*) "fragment, weights:"
 576            do i=1,nfrag_back
 577             write(iout,'(2i5,3f8.1)') ifrag_back(1,i,iset),
 578      &         ifrag_back(2,i,iset),wfrag_back(1,i,iset),
 579      &         wfrag_back(2,i,iset),wfrag_back(3,i,iset)
 580            enddo
 581           enddo
 582         iset=mod(kolor,nset)+1
 583        endif
 584       endif
 585       if(me.eq.king.or..not.out1file)
 586      & write (iout,'(/30(1h=),a,29(1h=)/)') " End of MD run setup "
 587       return
 588       end
 589 c------------------------------------------------------------------------------
 590       subroutine molread
 591 C
 592 C Read molecular data.
 593 C
 594       implicit real*8 (a-h,o-z)
 595       include 'DIMENSIONS'
 596 #ifdef MPI
 597       include 'mpif.h'
 598       integer error_msg
 599 #endif
 600       include 'COMMON.IOUNITS'
 601       include 'COMMON.GEO'
 602       include 'COMMON.VAR'
 603       include 'COMMON.INTERACT'
 604       include 'COMMON.LOCAL'
 605       include 'COMMON.NAMES'
 606       include 'COMMON.CHAIN'
 607       include 'COMMON.FFIELD'
 608       include 'COMMON.SBRIDGE'
 609       include 'COMMON.HEADER'
 610       include 'COMMON.CONTROL'
 611       include 'COMMON.DBASE'
 612       include 'COMMON.THREAD'
 613       include 'COMMON.CONTACTS'
 614       include 'COMMON.TORCNSTR'
 615       include 'COMMON.TIME1'
 616       include 'COMMON.BOUNDS'
 617       include 'COMMON.MD'
 618       include 'COMMON.REMD'
 619       include 'COMMON.SETUP'
 620       character*4 sequence(maxres)
 621       integer rescode
 622       double precision x(maxvar)
 623       character*256 pdbfile
 624       character*320 weightcard
 625       character*80 weightcard_t,ucase
 626       dimension itype_pdb(maxres)
 627       common /pizda/ itype_pdb
 628       logical seq_comp,fail
 629       double precision energia(0:n_ene)
 630       integer ilen
 631       external ilen
 632 C
 633 C Body
 634 C
 635 C Read weights of the subsequent energy terms.
 636       if(hremd.gt.0) then
 637
 638        k=0
 639        do il=1,hremd
 640         do i=1,nrep
 641          do j=1,remd_m(i)
 642           i2set(k)=il
 643           k=k+1
 644          enddo
 645         enddo
 646        enddo
 647
 648        if(me.eq.king.or..not.out1file) then
 649         write (iout,*) 'Reading ',hremd,' sets of weights for HREMD'
 650         write (iout,*) 'Current weights for processor ',
 651      &                 me,' set ',i2set(me)
 652        endif
 653
 654        do i=1,hremd
 655          call card_concat(weightcard)
 656          call reada(weightcard,'WLONG',wlong,1.0D0)
 657          call reada(weightcard,'WSC',wsc,wlong)
 658          call reada(weightcard,'WSCP',wscp,wlong)
 659          call reada(weightcard,'WELEC',welec,1.0D0)
 660          call reada(weightcard,'WVDWPP',wvdwpp,welec)
 661          call reada(weightcard,'WEL_LOC',wel_loc,1.0D0)
 662          call reada(weightcard,'WCORR4',wcorr4,0.0D0)
 663          call reada(weightcard,'WCORR5',wcorr5,0.0D0)
 664          call reada(weightcard,'WCORR6',wcorr6,0.0D0)
 665          call reada(weightcard,'WTURN3',wturn3,1.0D0)
 666          call reada(weightcard,'WTURN4',wturn4,1.0D0)
 667          call reada(weightcard,'WTURN6',wturn6,1.0D0)
 668          call reada(weightcard,'WSCCOR',wsccor,1.0D0)
 669          call reada(weightcard,'WSTRAIN',wstrain,1.0D0)
 670          call reada(weightcard,'WBOND',wbond,1.0D0)
 671          call reada(weightcard,'WTOR',wtor,1.0D0)
 672          call reada(weightcard,'WTORD',wtor_d,1.0D0)
 673          call reada(weightcard,'WANG',wang,1.0D0)
 674          call reada(weightcard,'WSCLOC',wscloc,1.0D0)
 675          call reada(weightcard,'SCAL14',scal14,0.4D0)
 676          call reada(weightcard,'SCALSCP',scalscp,1.0d0)
 677          call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
 678          call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
 679          call reada(weightcard,'TEMP0',temp0,300.0d0)
 680          if (index(weightcard,'SOFT').gt.0) ipot=6
 681 C 12/1/95 Added weight for the multi-body term WCORR
 682          call reada(weightcard,'WCORRH',wcorr,1.0D0)
 683          if (wcorr4.gt.0.0d0) wcorr=wcorr4
 684
 685          hweights(i,1)=wsc
 686          hweights(i,2)=wscp
 687          hweights(i,3)=welec
 688          hweights(i,4)=wcorr
 689          hweights(i,5)=wcorr5
 690          hweights(i,6)=wcorr6
 691          hweights(i,7)=wel_loc
 692          hweights(i,8)=wturn3
 693          hweights(i,9)=wturn4
 694          hweights(i,10)=wturn6
 695          hweights(i,11)=wang
 696          hweights(i,12)=wscloc
 697          hweights(i,13)=wtor
 698          hweights(i,14)=wtor_d
 699          hweights(i,15)=wstrain
 700          hweights(i,16)=wvdwpp
 701          hweights(i,17)=wbond
 702          hweights(i,18)=scal14
 703          hweights(i,21)=wsccor
 704
 705        enddo
 706
 707        do i=1,n_ene
 708          weights(i)=hweights(i2set(me),i)
 709        enddo
 710        wsc    =weights(1)
 711        wscp   =weights(2)
 712        welec  =weights(3)
 713        wcorr  =weights(4)
 714        wcorr5 =weights(5)
 715        wcorr6 =weights(6)
 716        wel_loc=weights(7)
 717        wturn3 =weights(8)
 718        wturn4 =weights(9)
 719        wturn6 =weights(10)
 720        wang   =weights(11)
 721        wscloc =weights(12)
 722        wtor   =weights(13)
 723        wtor_d =weights(14)
 724        wstrain=weights(15)
 725        wvdwpp =weights(16)
 726        wbond  =weights(17)
 727        scal14 =weights(18)
 728        wsccor =weights(21)
 729
 730
 731       else
 732        call card_concat(weightcard)
 733        call reada(weightcard,'WLONG',wlong,1.0D0)
 734        call reada(weightcard,'WSC',wsc,wlong)
 735        call reada(weightcard,'WSCP',wscp,wlong)
 736        call reada(weightcard,'WELEC',welec,1.0D0)
 737        call reada(weightcard,'WVDWPP',wvdwpp,welec)
 738        call reada(weightcard,'WEL_LOC',wel_loc,1.0D0)
 739        call reada(weightcard,'WCORR4',wcorr4,0.0D0)
 740        call reada(weightcard,'WCORR5',wcorr5,0.0D0)
 741        call reada(weightcard,'WCORR6',wcorr6,0.0D0)
 742        call reada(weightcard,'WTURN3',wturn3,1.0D0)
 743        call reada(weightcard,'WTURN4',wturn4,1.0D0)
 744        call reada(weightcard,'WTURN6',wturn6,1.0D0)
 745        call reada(weightcard,'WSCCOR',wsccor,1.0D0)
 746        call reada(weightcard,'WSTRAIN',wstrain,1.0D0)
 747        call reada(weightcard,'WBOND',wbond,1.0D0)
 748        call reada(weightcard,'WTOR',wtor,1.0D0)
 749        call reada(weightcard,'WTORD',wtor_d,1.0D0)
 750        call reada(weightcard,'WANG',wang,1.0D0)
 751        call reada(weightcard,'WSCLOC',wscloc,1.0D0)
 752        call reada(weightcard,'SCAL14',scal14,0.4D0)
 753        call reada(weightcard,'SCALSCP',scalscp,1.0d0)
 754        call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
 755        call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
 756        call reada(weightcard,'TEMP0',temp0,300.0d0)
 757        if (index(weightcard,'SOFT').gt.0) ipot=6
 758 C 12/1/95 Added weight for the multi-body term WCORR
 759        call reada(weightcard,'WCORRH',wcorr,1.0D0)
 760        if (wcorr4.gt.0.0d0) wcorr=wcorr4
 761        weights(1)=wsc
 762        weights(2)=wscp
 763        weights(3)=welec
 764        weights(4)=wcorr
 765        weights(5)=wcorr5
 766        weights(6)=wcorr6
 767        weights(7)=wel_loc
 768        weights(8)=wturn3
 769        weights(9)=wturn4
 770        weights(10)=wturn6
 771        weights(11)=wang
 772        weights(12)=wscloc
 773        weights(13)=wtor
 774        weights(14)=wtor_d
 775        weights(15)=wstrain
 776        weights(16)=wvdwpp
 777        weights(17)=wbond
 778        weights(18)=scal14
 779        weights(21)=wsccor
 780       endif
 781
 782       if(me.eq.king.or..not.out1file)
 783      & write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
 784      &  wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,
 785      &  wturn4,wturn6
 786    10 format (/'Energy-term weights (unscaled):'//
 787      & 'WSCC=   ',f10.6,' (SC-SC)'/
 788      & 'WSCP=   ',f10.6,' (SC-p)'/
 789      & 'WELEC=  ',f10.6,' (p-p electr)'/
 790      & 'WVDWPP= ',f10.6,' (p-p VDW)'/
 791      & 'WBOND=  ',f10.6,' (stretching)'/
 792      & 'WANG=   ',f10.6,' (bending)'/
 793      & 'WSCLOC= ',f10.6,' (SC local)'/
 794      & 'WTOR=   ',f10.6,' (torsional)'/
 795      & 'WTORD=  ',f10.6,' (double torsional)'/
 796      & 'WSTRAIN=',f10.6,' (SS bridges & dist. cnstr.)'/
 797      & 'WEL_LOC=',f10.6,' (multi-body 3-rd order)'/
 798      & 'WCORR4= ',f10.6,' (multi-body 4th order)'/
 799      & 'WCORR5= ',f10.6,' (multi-body 5th order)'/
 800      & 'WCORR6= ',f10.6,' (multi-body 6th order)'/
 801      & 'WSCCOR= ',f10.6,' (back-scloc correlation)'/
 802      & 'WTURN3= ',f10.6,' (turns, 3rd order)'/
 803      & 'WTURN4= ',f10.6,' (turns, 4th order)'/
 804      & 'WTURN6= ',f10.6,' (turns, 6th order)')
 805       if(me.eq.king.or..not.out1file)then
 806        if (wcorr4.gt.0.0d0) then
 807         write (iout,'(/2a/)') 'Local-electrostatic type correlation ',
 808      &   'between contact pairs of peptide groups'
 809         write (iout,'(2(a,f5.3/))')
 810      &  'Cutoff on 4-6th order correlation terms: ',cutoff_corr,
 811      &  'Range of quenching the correlation terms:',2*delt_corr
 812        else if (wcorr.gt.0.0d0) then
 813         write (iout,'(/2a/)') 'Hydrogen-bonding correlation ',
 814      &   'between contact pairs of peptide groups'
 815        endif
 816        write (iout,'(a,f8.3)')
 817      &  'Scaling factor of 1,4 SC-p interactions:',scal14
 818        write (iout,'(a,f8.3)')
 819      &  'General scaling factor of SC-p interactions:',scalscp
 820       endif
 821       r0_corr=cutoff_corr-delt_corr
 822       do i=1,20
 823         aad(i,1)=scalscp*aad(i,1)
 824         aad(i,2)=scalscp*aad(i,2)
 825         bad(i,1)=scalscp*bad(i,1)
 826         bad(i,2)=scalscp*bad(i,2)
 827       enddo
 828       call rescale_weights(t_bath)
 829       if(me.eq.king.or..not.out1file)
 830      & write (iout,22) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
 831      &  wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,
 832      &  wturn4,wturn6
 833    22 format (/'Energy-term weights (scaled):'//
 834      & 'WSCC=   ',f10.6,' (SC-SC)'/
 835      & 'WSCP=   ',f10.6,' (SC-p)'/
 836      & 'WELEC=  ',f10.6,' (p-p electr)'/
 837      & 'WVDWPP= ',f10.6,' (p-p VDW)'/
 838      & 'WBOND=  ',f10.6,' (stretching)'/
 839      & 'WANG=   ',f10.6,' (bending)'/
 840      & 'WSCLOC= ',f10.6,' (SC local)'/
 841      & 'WTOR=   ',f10.6,' (torsional)'/
 842      & 'WTORD=  ',f10.6,' (double torsional)'/
 843      & 'WSTRAIN=',f10.6,' (SS bridges & dist. cnstr.)'/
 844      & 'WEL_LOC=',f10.6,' (multi-body 3-rd order)'/
 845      & 'WCORR4= ',f10.6,' (multi-body 4th order)'/
 846      & 'WCORR5= ',f10.6,' (multi-body 5th order)'/
 847      & 'WCORR6= ',f10.6,' (multi-body 6th order)'/
 848      & 'WSCCOR= ',f10.6,' (back-scloc correlatkion)'/
 849      & 'WTURN3= ',f10.6,' (turns, 3rd order)'/
 850      & 'WTURN4= ',f10.6,' (turns, 4th order)'/
 851      & 'WTURN6= ',f10.6,' (turns, 6th order)')
 852       if(me.eq.king.or..not.out1file)
 853      & write (iout,*) "Reference temperature for weights calculation:",
 854      &  temp0
 855       call reada(weightcard,"D0CM",d0cm,3.78d0)
 856       call reada(weightcard,"AKCM",akcm,15.1d0)
 857       call reada(weightcard,"AKTH",akth,11.0d0)
 858       call reada(weightcard,"AKCT",akct,12.0d0)
 859       call reada(weightcard,"V1SS",v1ss,-1.08d0)
 860       call reada(weightcard,"V2SS",v2ss,7.61d0)
 861       call reada(weightcard,"V3SS",v3ss,13.7d0)
 862       call reada(weightcard,"EBR",ebr,-5.50D0)
 863       dyn_ss=(index(weightcard,'DYN_SS').gt.0)
 864       do i=1,maxres
 865         dyn_ss_mask(i)=.false.
 866       enddo
 867       do i=1,maxres-1
 868         do j=i+1,maxres
 869           dyn_ssbond_ij(i,j)=1.0d300
 870         enddo
 871       enddo
 872       call reada(weightcard,"HT",Ht,0.0D0)
 873       if (dyn_ss) then
 874         ss_depth=ebr/wsc-0.25*eps(1,1)
 875         Ht=Ht/wsc-0.25*eps(1,1)
 876         akcm=akcm*wstrain/wsc
 877         akth=akth*wstrain/wsc
 878         akct=akct*wstrain/wsc
 879         v1ss=v1ss*wstrain/wsc
 880         v2ss=v2ss*wstrain/wsc
 881         v3ss=v3ss*wstrain/wsc
 882       else
 883         ss_depth=ebr/wstrain-0.25*eps(1,1)*wsc/wstrain
 884       endif
 885
 886       if(me.eq.king.or..not.out1file) then
 887        write (iout,*) "Parameters of the SS-bond potential:"
 888        write (iout,*) "D0CM",d0cm," AKCM",akcm," AKTH",akth,
 889      & " AKCT",akct
 890        write (iout,*) "V1SS",v1ss," V2SS",v2ss," V3SS",v3ss
 891        write (iout,*) "EBR",ebr," SS_DEPTH",ss_depth
 892        write (iout,*)" HT",Ht
 893        print *,'indpdb=',indpdb,' pdbref=',pdbref
 894       endif
 895       if (indpdb.gt.0 .or. pdbref) then
 896         read(inp,'(a)') pdbfile
 897         if(me.eq.king.or..not.out1file)
 898      &   write (iout,'(2a)') 'PDB data will be read from file ',
 899      &   pdbfile(:ilen(pdbfile))
 900         open(ipdbin,file=pdbfile,status='old',err=33)
 901         goto 34
 902   33    write (iout,'(a)') 'Error opening PDB file.'
 903         stop
 904   34    continue
 905 c        print *,'Begin reading pdb data'
 906         call readpdb
 907 c        print *,'Finished reading pdb data'
 908         if(me.eq.king.or..not.out1file)
 909      &   write (iout,'(a,i3,a,i3)')'nsup=',nsup,
 910      &   ' nstart_sup=',nstart_sup
 911         do i=1,nres
 912           itype_pdb(i)=itype(i)
 913         enddo
 914         close (ipdbin)
 915         nnt=nstart_sup
 916         nct=nstart_sup+nsup-1
 917         call contact(.false.,ncont_ref,icont_ref,co)
 918
 919         if (sideadd) then
 920 C Following 2 lines for diagnostics; comment out if not needed
 921          write (iout,*) "Before sideadd"
 922          call intout
 923          if(me.eq.king.or..not.out1file)
 924      &    write(iout,*)'Adding sidechains'
 925          maxsi=1000
 926          do i=2,nres-1
 927           iti=itype(i)
 928           if (iti.ne.10) then
 929             nsi=0
 930             fail=.true.
 931             do while (fail.and.nsi.le.maxsi)
 932               call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
 933               nsi=nsi+1
 934             enddo
 935             if(fail) write(iout,*)'Adding sidechain failed for res ',
 936      &              i,' after ',nsi,' trials'
 937           endif
 938          enddo
 939 C 10/03/12 Adam: Recalculate coordinates with new side chain positions
 940          call chainbuild
 941         endif
 942 C Following 2 lines for diagnostics; comment out if not needed
 943         write (iout,*) "After sideadd"
 944         call intout
 945       endif
 946       if (indpdb.eq.0) then
 947 C Read sequence if not taken from the pdb file.
 948         read (inp,*) nres
 949 c        print *,'nres=',nres
 950         if (iscode.gt.0) then
 951           read (inp,'(80a1)') (sequence(i)(1:1),i=1,nres)
 952         else
 953           read (inp,'(20(1x,a3))') (sequence(i),i=1,nres)
 954         endif
 955 C Convert sequence to numeric code
 956         do i=1,nres
 957           itype(i)=rescode(i,sequence(i),iscode)
 958         enddo
 959 C Assign initial virtual bond lengths
 960         do i=2,nres
 961           vbld(i)=vbl
 962           vbld_inv(i)=vblinv
 963         enddo
 964         do i=2,nres-1
 965           vbld(i+nres)=dsc(itype(i))
 966           vbld_inv(i+nres)=dsc_inv(itype(i))
 967 c          write (iout,*) "i",i," itype",itype(i),
 968 c     &      " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres)
 969         enddo
 970       endif
 971 c      print *,nres
 972 c      print '(20i4)',(itype(i),i=1,nres)
 973       do i=1,nres
 974 #ifdef PROCOR
 975         if (itype(i).eq.21 .or. itype(i+1).eq.21) then
 976 #else
 977         if (itype(i).eq.21) then
 978 #endif
 979           itel(i)=0
 980 #ifdef PROCOR
 981         else if (itype(i+1).ne.20) then
 982 #else
 983         else if (itype(i).ne.20) then
 984 #endif
 985           itel(i)=1
 986         else
 987           itel(i)=2
 988         endif
 989       enddo
 990       if(me.eq.king.or..not.out1file)then
 991        write (iout,*) "ITEL"
 992        do i=1,nres-1
 993          write (iout,*) i,itype(i),itel(i)
 994        enddo
 995        print *,'Call Read_Bridge.'
 996       endif
 997       call read_bridge
 998 C 8/13/98 Set limits to generating the dihedral angles
 999       do i=1,nres
1000         phibound(1,i)=-pi
1001         phibound(2,i)=pi
1002       enddo
1003       read (inp,*) ndih_constr
1004       if (ndih_constr.gt.0) then
1005         read (inp,*) ftors
1006         read (inp,*) (idih_constr(i),phi0(i),drange(i),i=1,ndih_constr)
1007         if(me.eq.king.or..not.out1file)then
1008          write (iout,*)
1009      &   'There are',ndih_constr,' constraints on phi angles.'
1010          do i=1,ndih_constr
1011           write (iout,'(i5,2f8.3)') idih_constr(i),phi0(i),drange(i)
1012          enddo
1013         endif
1014         do i=1,ndih_constr
1015           phi0(i)=deg2rad*phi0(i)
1016           drange(i)=deg2rad*drange(i)
1017         enddo
1018         if(me.eq.king.or..not.out1file)
1019      &   write (iout,*) 'FTORS',ftors
1020         do i=1,ndih_constr
1021           ii = idih_constr(i)
1022           phibound(1,ii) = phi0(i)-drange(i)
1023           phibound(2,ii) = phi0(i)+drange(i)
1024         enddo
1025       endif
1026       nnt=1
1027 #ifdef MPI
1028       if (me.eq.king) then
1029 #endif
1030        write (iout,'(a)') 'Boundaries in phi angle sampling:'
1031        do i=1,nres
1032          write (iout,'(a3,i5,2f10.1)')
1033      &   restyp(itype(i)),i,phibound(1,i)*rad2deg,phibound(2,i)*rad2deg
1034        enddo
1035 #ifdef MP
1036       endif
1037 #endif
1038       nct=nres
1039 cd      print *,'NNT=',NNT,' NCT=',NCT
1040       if (itype(1).eq.21) nnt=2
1041       if (itype(nres).eq.21) nct=nct-1
1042       if (pdbref) then
1043         if(me.eq.king.or..not.out1file)
1044      &   write (iout,'(a,i3)') 'nsup=',nsup
1045         nstart_seq=nnt
1046         if (nsup.le.(nct-nnt+1)) then
1047           do i=0,nct-nnt+1-nsup
1048             if (seq_comp(itype(nnt+i),itype_pdb(nstart_sup),nsup)) then
1049               nstart_seq=nnt+i
1050               goto 111
1051             endif
1052           enddo
1053           write (iout,'(a)')
1054      &            'Error - sequences to be superposed do not match.'
1055           stop
1056         else
1057           do i=0,nsup-(nct-nnt+1)
1058             if (seq_comp(itype(nnt),itype_pdb(nstart_sup+i),nct-nnt+1))
1059      &      then
1060               nstart_sup=nstart_sup+i
1061               nsup=nct-nnt+1
1062               goto 111
1063             endif
1064           enddo
1065           write (iout,'(a)')
1066      &            'Error - sequences to be superposed do not match.'
1067         endif
1068   111   continue
1069         if (nsup.eq.0) nsup=nct-nnt
1070         if (nstart_sup.eq.0) nstart_sup=nnt
1071         if (nstart_seq.eq.0) nstart_seq=nnt
1072         if(me.eq.king.or..not.out1file)
1073      &   write (iout,*) 'nsup=',nsup,' nstart_sup=',nstart_sup,
1074      &                 ' nstart_seq=',nstart_seq
1075       endif
1076 c--- Zscore rms -------
1077       if (nz_start.eq.0) nz_start=nnt
1078       if (nz_end.eq.0 .and. nsup.gt.0) then
1079         nz_end=nnt+nsup-1
1080       else if (nz_end.eq.0) then
1081         nz_end=nct
1082       endif
1083       if(me.eq.king.or..not.out1file)then
1084        write (iout,*) 'NZ_START=',nz_start,' NZ_END=',nz_end
1085        write (iout,*) 'IZ_SC=',iz_sc
1086       endif
1087 c----------------------
1088       call init_int_table
1089       if (refstr) then
1090         if (.not.pdbref) then
1091           call read_angles(inp,*38)
1092           goto 39
1093    38     write (iout,'(a)') 'Error reading reference structure.'
1094 #ifdef MPI
1095           call MPI_Finalize(MPI_COMM_WORLD,IERROR)
1096           stop 'Error reading reference structure'
1097 #endif
1098    39     call chainbuild
1099           call setup_var
1100 czscore          call geom_to_var(nvar,coord_exp_zs(1,1))
1101           nstart_sup=nnt
1102           nstart_seq=nnt
1103           nsup=nct-nnt+1
1104           do i=1,2*nres
1105             do j=1,3
1106               cref(j,i)=c(j,i)
1107             enddo
1108           enddo
1109           call contact(.true.,ncont_ref,icont_ref,co)
1110         endif
1111         if(me.eq.king.or..not.out1file)
1112      &   write (iout,*) 'Contact order:',co
1113         if (pdbref) then
1114         if(me.eq.king.or..not.out1file)
1115      &   write (2,*) 'Shifting contacts:',nstart_seq,nstart_sup
1116         do i=1,ncont_ref
1117           do j=1,2
1118             icont_ref(j,i)=icont_ref(j,i)+nstart_seq-nstart_sup
1119           enddo
1120           if(me.eq.king.or..not.out1file)
1121      &     write (2,*) i,' ',restyp(itype(icont_ref(1,i))),' ',
1122      &     icont_ref(1,i),' ',
1123      &     restyp(itype(icont_ref(2,i))),' ',icont_ref(2,i)
1124         enddo
1125         endif
1126       endif
1127 c        write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup
1128       if (constr_dist.gt.0) then
1129         call read_dist_constr
1130       endif
1131       if (nhpb.gt.0) call hpb_partition
1132 c      write (iout,*) "After read_dist_constr nhpb",nhpb
1133 c      call flush(iout)
1134       if (indpdb.eq.0 .and. modecalc.ne.2 .and. modecalc.ne.4
1135      &    .and. modecalc.ne.8 .and. modecalc.ne.9 .and.
1136      &    modecalc.ne.10) then
1137 C If input structure hasn't been supplied from the PDB file read or generate
1138 C initial geometry.
1139         if (iranconf.eq.0 .and. .not. extconf) then
1140           if(me.eq.king.or..not.out1file .and.fg_rank.eq.0)
1141      &     write (iout,'(a)') 'Initial geometry will be read in.'
1142           if (read_cart) then
1143             read(inp,'(8f10.5)',end=36,err=36)
1144      &       ((c(l,k),l=1,3),k=1,nres),
1145      &       ((c(l,k+nres),l=1,3),k=nnt,nct)
1146             call int_from_cart1(.false.)
1147             do i=1,nres-1
1148               do j=1,3
1149                 dc(j,i)=c(j,i+1)-c(j,i)
1150                 dc_norm(j,i)=dc_norm(j,i)*vbld_inv(i+1)
1151               enddo
1152             enddo
1153             do i=nnt,nct
1154               if (itype(i).ne.10) then
1155                 do j=1,3
1156                   dc(j,i+nres)=c(j,i+nres)-c(j,i)
1157                   dc_norm(j,i+nres)=dc_norm(j,i+nres)*vbld_inv(i+nres)
1158                 enddo
1159               endif
1160             enddo
1161             return
1162           else
1163             call read_angles(inp,*36)
1164           endif
1165           goto 37
1166    36     write (iout,'(a)') 'Error reading angle file.'
1167 #ifdef MPI
1168           call mpi_finalize( MPI_COMM_WORLD,IERR )
1169 #endif
1170           stop 'Error reading angle file.'
1171    37     continue
1172         else if (extconf) then
1173          if(me.eq.king.or..not.out1file .and. fg_rank.eq.0)
1174      &    write (iout,'(a)') 'Extended chain initial geometry.'
1175          do i=3,nres
1176           theta(i)=90d0*deg2rad
1177          enddo
1178          do i=4,nres
1179           phi(i)=180d0*deg2rad
1180          enddo
1181          do i=2,nres-1
1182           alph(i)=110d0*deg2rad
1183          enddo
1184          do i=2,nres-1
1185           omeg(i)=-120d0*deg2rad
1186          enddo
1187         else
1188           if(me.eq.king.or..not.out1file)
1189      &     write (iout,'(a)') 'Random-generated initial geometry.'
1190
1191
1192 #ifdef MPI
1193           if (me.eq.king  .or. fg_rank.eq.0 .and. (
1194      &           modecalc.eq.12 .or. modecalc.eq.14) ) then
1195 #endif
1196             do itrial=1,100
1197               itmp=1
1198               call gen_rand_conf(itmp,*30)
1199               goto 40
1200    30         write (iout,*) 'Failed to generate random conformation',
1201      &          ', itrial=',itrial
1202               write (*,*) 'Processor:',me,
1203      &          ' Failed to generate random conformation',
1204      &          ' itrial=',itrial
1205               call intout
1206
1207 #ifdef AIX
1208               call flush_(iout)
1209 #else
1210               call flush(iout)
1211 #endif
1212             enddo
1213             write (iout,'(a,i3,a)') 'Processor:',me,
1214      &        ' error in generating random conformation.'
1215             write (*,'(a,i3,a)') 'Processor:',me,
1216      &        ' error in generating random conformation.'
1217             call flush(iout)
1218 #ifdef MPI
1219             call MPI_Abort(mpi_comm_world,error_msg,ierrcode)
1220    40       continue
1221           endif
1222 #else
1223    40     continue
1224 #endif
1225         endif
1226       elseif (modecalc.eq.4) then
1227         read (inp,'(a)') intinname
1228         open (intin,file=intinname,status='old',err=333)
1229         if (me.eq.king .or. .not.out1file.and.fg_rank.eq.0)
1230      &  write (iout,'(a)') 'intinname',intinname
1231         write (*,'(a)') 'Processor',myrank,' intinname',intinname
1232         goto 334
1233   333   write (iout,'(2a)') 'Error opening angle file ',intinname
1234 #ifdef MPI
1235         call MPI_Finalize(MPI_COMM_WORLD,IERR)
1236 #endif
1237         stop 'Error opening angle file.'
1238   334   continue
1239
1240       endif
1241 C Generate distance constraints, if the PDB structure is to be regularized.
1242       if (nthread.gt.0) then
1243         call read_threadbase
1244       endif
1245       call setup_var
1246       if (me.eq.king .or. .not. out1file)
1247      & call intout
1248       if (ns.gt.0 .and. (me.eq.king .or. .not.out1file) ) then
1249         write (iout,'(/a,i3,a)')
1250      &  'The chain contains',ns,' disulfide-bridging cysteines.'
1251         write (iout,'(20i4)') (iss(i),i=1,ns)
1252        if (dyn_ss) then
1253           write(iout,*)"Running with dynamic disulfide-bond formation"
1254        else
1255         write (iout,'(/a/)') 'Pre-formed links are:'
1256         do i=1,nss
1257           i1=ihpb(i)-nres
1258           i2=jhpb(i)-nres
1259           it1=itype(i1)
1260           it2=itype(i2)
1261           write (iout,'(2a,i3,3a,i3,a,3f10.3)')
1262      &    restyp(it1),'(',i1,') -- ',restyp(it2),'(',i2,')',dhpb(i),
1263      &    ebr,forcon(i)
1264         enddo
1265         write (iout,'(a)')
1266        endif
1267       endif
1268       if (ns.gt.0.and.dyn_ss) then
1269           do i=nss+1,nhpb
1270             ihpb(i-nss)=ihpb(i)
1271             jhpb(i-nss)=jhpb(i)
1272             forcon(i-nss)=forcon(i)
1273             dhpb(i-nss)=dhpb(i)
1274           enddo
1275           nhpb=nhpb-nss
1276           nss=0
1277           call hpb_partition
1278           do i=1,ns
1279             dyn_ss_mask(iss(i))=.true.
1280           enddo
1281       endif
1282       if (i2ndstr.gt.0) call secstrp2dihc
1283 c      call geom_to_var(nvar,x)
1284 c      call etotal(energia(0))
1285 c      call enerprint(energia(0))
1286 c      call briefout(0,etot)
1287 c      stop
1288 cd    write (iout,'(2(a,i3))') 'NNT',NNT,' NCT',NCT
1289 cd    write (iout,'(a)') 'Variable list:'
1290 cd    write (iout,'(i4,f10.5)') (i,rad2deg*x(i),i=1,nvar)
1291 #ifdef MPI
1292       if (me.eq.king .or. (fg_rank.eq.0 .and. .not.out1file))
1293      &  write (iout,'(//80(1h*)/20x,a,i4,a/80(1h*)//)')
1294      &  'Processor',myrank,': end reading molecular data.'
1295 #endif
1296       return
1297       end
1298 c--------------------------------------------------------------------------
1299       logical function seq_comp(itypea,itypeb,length)
1300       implicit none
1301       integer length,itypea(length),itypeb(length)
1302       integer i
1303       do i=1,length
1304         if (itypea(i).ne.itypeb(i)) then
1305           seq_comp=.false.
1306           return
1307         endif
1308       enddo
1309       seq_comp=.true.
1310       return
1311       end
1312 c-----------------------------------------------------------------------------
1313       subroutine read_bridge
1314 C Read information about disulfide bridges.
1315       implicit real*8 (a-h,o-z)
1316       include 'DIMENSIONS'
1317 #ifdef MPI
1318       include 'mpif.h'
1319 #endif
1320       include 'COMMON.IOUNITS'
1321       include 'COMMON.GEO'
1322       include 'COMMON.VAR'
1323       include 'COMMON.INTERACT'
1324       include 'COMMON.LOCAL'
1325       include 'COMMON.NAMES'
1326       include 'COMMON.CHAIN'
1327       include 'COMMON.FFIELD'
1328       include 'COMMON.SBRIDGE'
1329       include 'COMMON.HEADER'
1330       include 'COMMON.CONTROL'
1331       include 'COMMON.DBASE'
1332       include 'COMMON.THREAD'
1333       include 'COMMON.TIME1'
1334       include 'COMMON.SETUP'
1335 C Read bridging residues.
1336       read (inp,*) ns,(iss(i),i=1,ns)
1337       print *,'ns=',ns
1338       if(me.eq.king.or..not.out1file)
1339      &  write (iout,*) 'ns=',ns,' iss:',(iss(i),i=1,ns)
1340 C Check whether the specified bridging residues are cystines.
1341       do i=1,ns
1342         if (itype(iss(i)).ne.1) then
1343           if (me.eq.king.or..not.out1file) write (iout,'(2a,i3,a)')
1344      &   'Do you REALLY think that the residue ',
1345      &    restyp(itype(iss(i))),i,
1346      &   ' can form a disulfide bridge?!!!'
1347           write (*,'(2a,i3,a)')
1348      &   'Do you REALLY think that the residue ',
1349      &    restyp(itype(iss(i))),i,
1350      &   ' can form a disulfide bridge?!!!'
1351 #ifdef MPI
1352          call MPI_Finalize(MPI_COMM_WORLD,ierror)
1353          stop
1354 #endif
1355         endif
1356       enddo
1357 C Read preformed bridges.
1358       if (ns.gt.0) then
1359       read (inp,*) nss,(ihpb(i),jhpb(i),i=1,nss)
1360       write (iout,*) 'nss=',nss,' ihpb,jhpb: ',(ihpb(i),jhpb(i),i=1,nss)
1361       if (nss.gt.0) then
1362         nhpb=nss
1363 C Check if the residues involved in bridges are in the specified list of
1364 C bridging residues.
1365         do i=1,nss
1366           do j=1,i-1
1367             if (ihpb(i).eq.ihpb(j).or.ihpb(i).eq.jhpb(j)
1368      &      .or.jhpb(i).eq.ihpb(j).or.jhpb(i).eq.jhpb(j)) then
1369               write (iout,'(a,i3,a)') 'Disulfide pair',i,
1370      &      ' contains residues present in other pairs.'
1371               write (*,'(a,i3,a)') 'Disulfide pair',i,
1372      &      ' contains residues present in other pairs.'
1373 #ifdef MPI
1374               call MPI_Finalize(MPI_COMM_WORLD,ierror)
1375               stop
1376 #endif
1377             endif
1378           enddo
1379           do j=1,ns
1380             if (ihpb(i).eq.iss(j)) goto 10
1381           enddo
1382           write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.'
1383    10     continue
1384           do j=1,ns
1385             if (jhpb(i).eq.iss(j)) goto 20
1386           enddo
1387           write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.'
1388    20     continue
1389           dhpb(i)=dbr
1390           forcon(i)=fbr
1391         enddo
1392         do i=1,nss
1393           ihpb(i)=ihpb(i)+nres
1394           jhpb(i)=jhpb(i)+nres
1395         enddo
1396       endif
1397       endif
1398       return
1399       end
1400 c----------------------------------------------------------------------------
1401       subroutine read_x(kanal,*)
1402       implicit real*8 (a-h,o-z)
1403       include 'DIMENSIONS'
1404       include 'COMMON.GEO'
1405       include 'COMMON.VAR'
1406       include 'COMMON.CHAIN'
1407       include 'COMMON.IOUNITS'
1408       include 'COMMON.CONTROL'
1409       include 'COMMON.LOCAL'
1410       include 'COMMON.INTERACT'
1411 c Read coordinates from input
1412 c
1413       read(kanal,'(8f10.5)',end=10,err=10)
1414      &  ((c(l,k),l=1,3),k=1,nres),
1415      &  ((c(l,k+nres),l=1,3),k=nnt,nct)
1416       do j=1,3
1417         c(j,nres+1)=c(j,1)
1418         c(j,2*nres)=c(j,nres)
1419       enddo
1420       call int_from_cart1(.false.)
1421       do i=1,nres-1
1422         do j=1,3
1423           dc(j,i)=c(j,i+1)-c(j,i)
1424           dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
1425         enddo
1426       enddo
1427       do i=nnt,nct
1428         if (itype(i).ne.10) then
1429           do j=1,3
1430             dc(j,i+nres)=c(j,i+nres)-c(j,i)
1431             dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
1432           enddo
1433         endif
1434       enddo
1435
1436       return
1437    10 return1
1438       end
1439 c----------------------------------------------------------------------------
1440       subroutine read_threadbase
1441       implicit real*8 (a-h,o-z)
1442       include 'DIMENSIONS'
1443       include 'COMMON.IOUNITS'
1444       include 'COMMON.GEO'
1445       include 'COMMON.VAR'
1446       include 'COMMON.INTERACT'
1447       include 'COMMON.LOCAL'
1448       include 'COMMON.NAMES'
1449       include 'COMMON.CHAIN'
1450       include 'COMMON.FFIELD'
1451       include 'COMMON.SBRIDGE'
1452       include 'COMMON.HEADER'
1453       include 'COMMON.CONTROL'
1454       include 'COMMON.DBASE'
1455       include 'COMMON.THREAD'
1456       include 'COMMON.TIME1'
1457 C Read pattern database for threading.
1458       read (icbase,*) nseq
1459       do i=1,nseq
1460         read (icbase,'(i5,2x,a8,2i4)') nres_base(1,i),str_nam(i),
1461      &   nres_base(2,i),nres_base(3,i)
1462         read (icbase,'(9f8.3)') ((cart_base(k,j,i),k=1,3),j=1,
1463      &   nres_base(1,i))
1464 c       write (iout,'(i5,2x,a8,2i4)') nres_base(1,i),str_nam(i),
1465 c    &   nres_base(2,i),nres_base(3,i)
1466 c       write (iout,'(9f8.3)') ((cart_base(k,j,i),k=1,3),j=1,
1467 c    &   nres_base(1,i))
1468       enddo
1469       close (icbase)
1470       if (weidis.eq.0.0D0) weidis=0.1D0
1471       do i=nnt,nct
1472         do j=i+2,nct
1473           nhpb=nhpb+1
1474           ihpb(nhpb)=i
1475           jhpb(nhpb)=j
1476           forcon(nhpb)=weidis
1477         enddo
1478       enddo
1479       read (inp,*) nexcl,(iexam(1,i),iexam(2,i),i=1,nexcl)
1480       write (iout,'(a,i5)') 'nexcl: ',nexcl
1481       write (iout,'(2i5)') (iexam(1,i),iexam(2,i),i=1,nexcl)
1482       return
1483       end
1484 c------------------------------------------------------------------------------
1485       subroutine setup_var
1486       implicit real*8 (a-h,o-z)
1487       include 'DIMENSIONS'
1488       include 'COMMON.IOUNITS'
1489       include 'COMMON.GEO'
1490       include 'COMMON.VAR'
1491       include 'COMMON.INTERACT'
1492       include 'COMMON.LOCAL'
1493       include 'COMMON.NAMES'
1494       include 'COMMON.CHAIN'
1495       include 'COMMON.FFIELD'
1496       include 'COMMON.SBRIDGE'
1497       include 'COMMON.HEADER'
1498       include 'COMMON.CONTROL'
1499       include 'COMMON.DBASE'
1500       include 'COMMON.THREAD'
1501       include 'COMMON.TIME1'
1502 C Set up variable list.
1503       ntheta=nres-2
1504       nphi=nres-3
1505       nvar=ntheta+nphi
1506       nside=0
1507       do i=2,nres-1
1508         if (itype(i).ne.10) then
1509           nside=nside+1
1510           ialph(i,1)=nvar+nside
1511           ialph(nside,2)=i
1512         endif
1513       enddo
1514       if (indphi.gt.0) then
1515         nvar=nphi
1516       else if (indback.gt.0) then
1517         nvar=nphi+ntheta
1518       else
1519         nvar=nvar+2*nside
1520       endif
1521 cd    write (iout,'(3i4)') (i,ialph(i,1),ialph(i,2),i=2,nres-1)
1522       return
1523       end
1524 c----------------------------------------------------------------------------
1525       subroutine gen_dist_constr
1526 C Generate CA distance constraints.
1527       implicit real*8 (a-h,o-z)
1528       include 'DIMENSIONS'
1529       include 'COMMON.IOUNITS'
1530       include 'COMMON.GEO'
1531       include 'COMMON.VAR'
1532       include 'COMMON.INTERACT'
1533       include 'COMMON.LOCAL'
1534       include 'COMMON.NAMES'
1535       include 'COMMON.CHAIN'
1536       include 'COMMON.FFIELD'
1537       include 'COMMON.SBRIDGE'
1538       include 'COMMON.HEADER'
1539       include 'COMMON.CONTROL'
1540       include 'COMMON.DBASE'
1541       include 'COMMON.THREAD'
1542       include 'COMMON.TIME1'
1543       dimension itype_pdb(maxres)
1544       common /pizda/ itype_pdb
1545       character*2 iden
1546 cd      print *,'gen_dist_constr: nnt=',nnt,' nct=',nct
1547 cd      write (2,*) 'gen_dist_constr: nnt=',nnt,' nct=',nct,
1548 cd     & ' nstart_sup',nstart_sup,' nstart_seq',nstart_seq,
1549 cd     & ' nsup',nsup
1550       do i=nstart_sup,nstart_sup+nsup-1
1551 cd      write (2,*) 'i',i,' seq ',restyp(itype(i+nstart_seq-nstart_sup)),
1552 cd     &    ' seq_pdb', restyp(itype_pdb(i))
1553         do j=i+2,nstart_sup+nsup-1
1554           nhpb=nhpb+1
1555           ihpb(nhpb)=i+nstart_seq-nstart_sup
1556           jhpb(nhpb)=j+nstart_seq-nstart_sup
1557           forcon(nhpb)=weidis
1558           dhpb(nhpb)=dist(i,j)
1559         enddo
1560       enddo
1561 cd      write (iout,'(a)') 'Distance constraints:'
1562 cd      do i=nss+1,nhpb
1563 cd        ii=ihpb(i)
1564 cd        jj=jhpb(i)
1565 cd        iden='CA'
1566 cd        if (ii.gt.nres) then
1567 cd          iden='SC'
1568 cd          ii=ii-nres
1569 cd          jj=jj-nres
1570 cd        endif
1571 cd        write (iout,'(a,1x,a,i4,3x,a,1x,a,i4,2f10.3)')
1572 cd     &  restyp(itype(ii)),iden,ii,restyp(itype(jj)),iden,jj,
1573 cd     &  dhpb(i),forcon(i)
1574 cd      enddo
1575       return
1576       end
1577 c----------------------------------------------------------------------------
1578       subroutine map_read
1579       implicit real*8 (a-h,o-z)
1580       include 'DIMENSIONS'
1581       include 'COMMON.MAP'
1582       include 'COMMON.IOUNITS'
1583       character*3 angid(4) /'THE','PHI','ALP','OME'/
1584       character*80 mapcard,ucase
1585       do imap=1,nmap
1586         read (inp,'(a)') mapcard
1587         mapcard=ucase(mapcard)
1588         if (index(mapcard,'PHI').gt.0) then
1589           kang(imap)=1
1590         else if (index(mapcard,'THE').gt.0) then
1591           kang(imap)=2
1592         else if (index(mapcard,'ALP').gt.0) then
1593           kang(imap)=3
1594         else if (index(mapcard,'OME').gt.0) then
1595           kang(imap)=4
1596         else
1597           write(iout,'(a)')'Error - illegal variable spec in MAP card.'
1598           stop 'Error - illegal variable spec in MAP card.'
1599         endif
1600         call readi (mapcard,'RES1',res1(imap),0)
1601         call readi (mapcard,'RES2',res2(imap),0)
1602         if (res1(imap).eq.0) then
1603           res1(imap)=res2(imap)
1604         else if (res2(imap).eq.0) then
1605           res2(imap)=res1(imap)
1606         endif
1607         if(res1(imap)*res2(imap).eq.0 .or. res1(imap).gt.res2(imap))then
1608           write (iout,'(a)')
1609      &    'Error - illegal definition of variable group in MAP.'
1610           stop 'Error - illegal definition of variable group in MAP.'
1611         endif
1612         call reada(mapcard,'FROM',ang_from(imap),0.0D0)
1613         call reada(mapcard,'TO',ang_to(imap),0.0D0)
1614         call readi(mapcard,'NSTEP',nstep(imap),0)
1615         if (ang_from(imap).eq.ang_to(imap) .or. nstep(imap).eq.0) then
1616           write (iout,'(a)')
1617      &     'Illegal boundary and/or step size specification in MAP.'
1618           stop 'Illegal boundary and/or step size specification in MAP.'
1619         endif
1620       enddo ! imap
1621       return
1622       end
1623 c----------------------------------------------------------------------------
1624 csa      subroutine csaread
1625 csa      implicit real*8 (a-h,o-z)
1626 csa      include 'DIMENSIONS'
1627 csa      include 'COMMON.IOUNITS'
1628 csa      include 'COMMON.GEO'
1629 csa      include 'COMMON.CSA'
1630 csa      include 'COMMON.BANK'
1631 csa      include 'COMMON.CONTROL'
1632 csa      character*80 ucase
1633 csa      character*620 mcmcard
1634 csa      call card_concat(mcmcard)
1635 csa
1636 csa      call readi(mcmcard,'NCONF',nconf,50)
1637 csa      call readi(mcmcard,'NADD',nadd,0)
1638 csa      call readi(mcmcard,'JSTART',jstart,1)
1639 csa      call readi(mcmcard,'JEND',jend,1)
1640 csa      call readi(mcmcard,'NSTMAX',nstmax,500000)
1641 csa      call readi(mcmcard,'N0',n0,1)
1642 csa      call readi(mcmcard,'N1',n1,6)
1643 csa      call readi(mcmcard,'N2',n2,4)
1644 csa      call readi(mcmcard,'N3',n3,0)
1645 csa      call readi(mcmcard,'N4',n4,0)
1646 csa      call readi(mcmcard,'N5',n5,0)
1647 csa      call readi(mcmcard,'N6',n6,10)
1648 csa      call readi(mcmcard,'N7',n7,0)
1649 csa      call readi(mcmcard,'N8',n8,0)
1650 csa      call readi(mcmcard,'N9',n9,0)
1651 csa      call readi(mcmcard,'N14',n14,0)
1652 csa      call readi(mcmcard,'N15',n15,0)
1653 csa      call readi(mcmcard,'N16',n16,0)
1654 csa      call readi(mcmcard,'N17',n17,0)
1655 csa      call readi(mcmcard,'N18',n18,0)
1656 csa
1657 csa      vdisulf=(index(mcmcard,'DYNSS').gt.0)
1658 csa
1659 csa      call readi(mcmcard,'NDIFF',ndiff,2)
1660 csa      call reada(mcmcard,'DIFFCUT',diffcut,0.0d0)
1661 csa      call readi(mcmcard,'IS1',is1,1)
1662 csa      call readi(mcmcard,'IS2',is2,8)
1663 csa      call readi(mcmcard,'NRAN0',nran0,4)
1664 csa      call readi(mcmcard,'NRAN1',nran1,2)
1665 csa      call readi(mcmcard,'IRR',irr,1)
1666 csa      call readi(mcmcard,'NSEED',nseed,20)
1667 csa      call readi(mcmcard,'NTOTAL',ntotal,10000)
1668 csa      call reada(mcmcard,'CUT1',cut1,2.0d0)
1669 csa      call reada(mcmcard,'CUT2',cut2,5.0d0)
1670 csa      call reada(mcmcard,'ESTOP',estop,-3000.0d0)
1671 csa      call readi(mcmcard,'ICMAX',icmax,3)
1672 csa      call readi(mcmcard,'IRESTART',irestart,0)
1673 csac!bankt      call readi(mcmcard,'NBANKTM',ntbankm,0)
1674 csa      ntbankm=0
1675 csac!bankt
1676 csa      call reada(mcmcard,'DELE',dele,20.0d0)
1677 csa      call reada(mcmcard,'DIFCUT',difcut,720.0d0)
1678 csa      call readi(mcmcard,'IREF',iref,0)
1679 csa      call reada(mcmcard,'RMSCUT',rmscut,4.0d0)
1680 csa      call reada(mcmcard,'PNCCUT',pnccut,0.5d0)
1681 csa      call readi(mcmcard,'NCONF_IN',nconf_in,0)
1682 csa      call reada(mcmcard,'RDIH_BIAS',rdih_bias,0.5d0)
1683 csa      write (iout,*) "NCONF_IN",nconf_in
1684 csa      return
1685 csa      end
1686 c----------------------------------------------------------------------------
1687 cfmc      subroutine mcmfread
1688 cfmc      implicit real*8 (a-h,o-z)
1689 cfmc      include 'DIMENSIONS'
1690 cfmc      include 'COMMON.MCMF'
1691 cfmc      include 'COMMON.IOUNITS'
1692 cfmc      include 'COMMON.GEO'
1693 cfmc      character*80 ucase
1694 cfmc      character*620 mcmcard
1695 cfmc      call card_concat(mcmcard)
1696 cfmc
1697 cfmc      call readi(mcmcard,'MAXRANT',maxrant,1000)
1698 cfmc      write(iout,*)'MAXRANT=',maxrant
1699 cfmc      call readi(mcmcard,'MAXFAM',maxfam,maxfam_p)
1700 cfmc      write(iout,*)'MAXFAM=',maxfam
1701 cfmc      call readi(mcmcard,'NNET1',nnet1,5)
1702 cfmc      write(iout,*)'NNET1=',nnet1
1703 cfmc      call readi(mcmcard,'NNET2',nnet2,4)
1704 cfmc      write(iout,*)'NNET2=',nnet2
1705 cfmc      call readi(mcmcard,'NNET3',nnet3,4)
1706 cfmc      write(iout,*)'NNET3=',nnet3
1707 cfmc      call readi(mcmcard,'ILASTT',ilastt,0)
1708 cfmc      write(iout,*)'ILASTT=',ilastt
1709 cfmc      call readi(mcmcard,'MAXSTR',maxstr,maxstr_mcmf)
1710 cfmc      write(iout,*)'MAXSTR=',maxstr
1711 cfmc      maxstr_f=maxstr/maxfam
1712 cfmc      write(iout,*)'MAXSTR_F=',maxstr_f
1713 cfmc      call readi(mcmcard,'NMCMF',nmcmf,10)
1714 cfmc      write(iout,*)'NMCMF=',nmcmf
1715 cfmc      call readi(mcmcard,'IFOCUS',ifocus,nmcmf)
1716 cfmc      write(iout,*)'IFOCUS=',ifocus
1717 cfmc      call readi(mcmcard,'NLOCMCMF',nlocmcmf,1000)
1718 cfmc      write(iout,*)'NLOCMCMF=',nlocmcmf
1719 cfmc      call readi(mcmcard,'INTPRT',intprt,1000)
1720 cfmc      write(iout,*)'INTPRT=',intprt
1721 cfmc      call readi(mcmcard,'IPRT',iprt,100)
1722 cfmc      write(iout,*)'IPRT=',iprt
1723 cfmc      call readi(mcmcard,'IMAXTR',imaxtr,100)
1724 cfmc      write(iout,*)'IMAXTR=',imaxtr
1725 cfmc      call readi(mcmcard,'MAXEVEN',maxeven,1000)
1726 cfmc      write(iout,*)'MAXEVEN=',maxeven
1727 cfmc      call readi(mcmcard,'MAXEVEN1',maxeven1,3)
1728 cfmc      write(iout,*)'MAXEVEN1=',maxeven1
1729 cfmc      call readi(mcmcard,'INIMIN',inimin,200)
1730 cfmc      write(iout,*)'INIMIN=',inimin
1731 cfmc      call readi(mcmcard,'NSTEPMCMF',nstepmcmf,10)
1732 cfmc      write(iout,*)'NSTEPMCMF=',nstepmcmf
1733 cfmc      call readi(mcmcard,'NTHREAD',nthread,5)
1734 cfmc      write(iout,*)'NTHREAD=',nthread
1735 cfmc      call readi(mcmcard,'MAXSTEPMCMF',maxstepmcmf,2500)
1736 cfmc      write(iout,*)'MAXSTEPMCMF=',maxstepmcmf
1737 cfmc      call readi(mcmcard,'MAXPERT',maxpert,9)
1738 cfmc      write(iout,*)'MAXPERT=',maxpert
1739 cfmc      call readi(mcmcard,'IRMSD',irmsd,1)
1740 cfmc      write(iout,*)'IRMSD=',irmsd
1741 cfmc      call reada(mcmcard,'DENEMIN',denemin,0.01D0)
1742 cfmc      write(iout,*)'DENEMIN=',denemin
1743 cfmc      call reada(mcmcard,'RCUT1S',rcut1s,3.5D0)
1744 cfmc      write(iout,*)'RCUT1S=',rcut1s
1745 cfmc      call reada(mcmcard,'RCUT1E',rcut1e,2.0D0)
1746 cfmc      write(iout,*)'RCUT1E=',rcut1e
1747 cfmc      call reada(mcmcard,'RCUT2S',rcut2s,0.5D0)
1748 cfmc      write(iout,*)'RCUT2S=',rcut2s
1749 cfmc      call reada(mcmcard,'RCUT2E',rcut2e,0.1D0)
1750 cfmc      write(iout,*)'RCUT2E=',rcut2e
1751 cfmc      call reada(mcmcard,'DPERT1',d_pert1,180.0D0)
1752 cfmc      write(iout,*)'DPERT1=',d_pert1
1753 cfmc      call reada(mcmcard,'DPERT1A',d_pert1a,180.0D0)
1754 cfmc      write(iout,*)'DPERT1A=',d_pert1a
1755 cfmc      call reada(mcmcard,'DPERT2',d_pert2,90.0D0)
1756 cfmc      write(iout,*)'DPERT2=',d_pert2
1757 cfmc      call reada(mcmcard,'DPERT2A',d_pert2a,45.0D0)
1758 cfmc      write(iout,*)'DPERT2A=',d_pert2a
1759 cfmc      call reada(mcmcard,'DPERT2B',d_pert2b,90.0D0)
1760 cfmc      write(iout,*)'DPERT2B=',d_pert2b
1761 cfmc      call reada(mcmcard,'DPERT2C',d_pert2c,60.0D0)
1762 cfmc      write(iout,*)'DPERT2C=',d_pert2c
1763 cfmc      d_pert1=deg2rad*d_pert1
1764 cfmc      d_pert1a=deg2rad*d_pert1a
1765 cfmc      d_pert2=deg2rad*d_pert2
1766 cfmc      d_pert2a=deg2rad*d_pert2a
1767 cfmc      d_pert2b=deg2rad*d_pert2b
1768 cfmc      d_pert2c=deg2rad*d_pert2c
1769 cfmc      call reada(mcmcard,'KT_MCMF1',kt_mcmf1,1.0D0)
1770 cfmc      write(iout,*)'KT_MCMF1=',kt_mcmf1
1771 cfmc      call reada(mcmcard,'KT_MCMF2',kt_mcmf2,1.0D0)
1772 cfmc      write(iout,*)'KT_MCMF2=',kt_mcmf2
1773 cfmc      call reada(mcmcard,'DKT_MCMF1',dkt_mcmf1,10.0D0)
1774 cfmc      write(iout,*)'DKT_MCMF1=',dkt_mcmf1
1775 cfmc      call reada(mcmcard,'DKT_MCMF2',dkt_mcmf2,1.0D0)
1776 cfmc      write(iout,*)'DKT_MCMF2=',dkt_mcmf2
1777 cfmc      call reada(mcmcard,'RCUTINI',rcutini,3.5D0)
1778 cfmc      write(iout,*)'RCUTINI=',rcutini
1779 cfmc      call reada(mcmcard,'GRAT',grat,0.5D0)
1780 cfmc      write(iout,*)'GRAT=',grat
1781 cfmc      call reada(mcmcard,'BIAS_MCMF',bias_mcmf,0.0D0)
1782 cfmc      write(iout,*)'BIAS_MCMF=',bias_mcmf
1783 cfmc
1784 cfmc      return
1785 cfmc      end
1786 c----------------------------------------------------------------------------
1787       subroutine mcmread
1788       implicit real*8 (a-h,o-z)
1789       include 'DIMENSIONS'
1790       include 'COMMON.MCM'
1791       include 'COMMON.MCE'
1792       include 'COMMON.IOUNITS'
1793       character*80 ucase
1794       character*320 mcmcard
1795       call card_concat(mcmcard)
1796       call readi(mcmcard,'MAXACC',maxacc,100)
1797       call readi(mcmcard,'MAX_MCM_IT',max_mcm_it,10000)
1798       call readi(mcmcard,'MAXTRIAL',maxtrial,100)
1799       call readi(mcmcard,'MAXTRIAL_ITER',maxtrial_iter,1000)
1800       call readi(mcmcard,'MAXREPM',maxrepm,200)
1801       call reada(mcmcard,'RANFRACT',RanFract,0.5D0)
1802       call reada(mcmcard,'POOL_FRACT',pool_fraction,0.01D0)
1803       call reada(mcmcard,'OVERLAP',overlap_cut,1.0D3)
1804       call reada(mcmcard,'E_UP',e_up,5.0D0)
1805       call reada(mcmcard,'DELTE',delte,0.1D0)
1806       call readi(mcmcard,'NSWEEP',nsweep,5)
1807       call readi(mcmcard,'NSTEPH',nsteph,0)
1808       call readi(mcmcard,'NSTEPC',nstepc,0)
1809       call reada(mcmcard,'TMIN',tmin,298.0D0)
1810       call reada(mcmcard,'TMAX',tmax,298.0D0)
1811       call readi(mcmcard,'NWINDOW',nwindow,0)
1812       call readi(mcmcard,'PRINT_MC',print_mc,0)
1813       print_stat=(index(mcmcard,'NO_PRINT_STAT').le.0)
1814       print_int=(index(mcmcard,'NO_PRINT_INT').le.0)
1815       ent_read=(index(mcmcard,'ENT_READ').gt.0)
1816       call readi(mcmcard,'SAVE_FREQ',save_frequency,1000)
1817       call readi(mcmcard,'MESSAGE_FREQ',message_frequency,1000)
1818       call readi(mcmcard,'POOL_READ_FREQ',pool_read_freq,5000)
1819       call readi(mcmcard,'POOL_SAVE_FREQ',pool_save_freq,1000)
1820       call readi(mcmcard,'PRINT_FREQ',print_freq,1000)
1821       if (nwindow.gt.0) then
1822         read (inp,*) (winstart(i),winend(i),i=1,nwindow)
1823         do i=1,nwindow
1824           winlen(i)=winend(i)-winstart(i)+1
1825         enddo
1826       endif
1827       if (tmax.lt.tmin) tmax=tmin
1828       if (tmax.eq.tmin) then
1829         nstepc=0
1830         nsteph=0
1831       endif
1832       if (nstepc.gt.0 .and. nsteph.gt.0) then
1833         tsteph=(tmax/tmin)**(1.0D0/(nsteph+0.0D0))
1834         tstepc=(tmax/tmin)**(1.0D0/(nstepc+0.0D0))
1835       endif
1836 C Probabilities of different move types
1837       sumpro_type(0)=0.0D0
1838       call reada(mcmcard,'MULTI_BOND',sumpro_type(1),1.0d0)
1839       call reada(mcmcard,'ONE_ANGLE' ,sumpro_type(2),2.0d0)
1840       sumpro_type(2)=sumpro_type(1)+sumpro_type(2)
1841       call reada(mcmcard,'THETA'     ,sumpro_type(3),0.0d0)
1842       sumpro_type(3)=sumpro_type(2)+sumpro_type(3)
1843       call reada(mcmcard,'SIDE_CHAIN',sumpro_type(4),0.5d0)
1844       sumpro_type(4)=sumpro_type(3)+sumpro_type(4)
1845       do i=1,MaxMoveType
1846         print *,'i',i,' sumprotype',sumpro_type(i)
1847         sumpro_type(i)=sumpro_type(i)/sumpro_type(MaxMoveType)
1848         print *,'i',i,' sumprotype',sumpro_type(i)
1849       enddo
1850       return
1851       end
1852 c----------------------------------------------------------------------------
1853       subroutine read_minim
1854       implicit real*8 (a-h,o-z)
1855       include 'DIMENSIONS'
1856       include 'COMMON.MINIM'
1857       include 'COMMON.IOUNITS'
1858       character*80 ucase
1859       character*320 minimcard
1860       call card_concat(minimcard)
1861       call readi(minimcard,'MAXMIN',maxmin,2000)
1862       call readi(minimcard,'MAXFUN',maxfun,5000)
1863       call readi(minimcard,'MINMIN',minmin,maxmin)
1864       call readi(minimcard,'MINFUN',minfun,maxmin)
1865       call reada(minimcard,'TOLF',tolf,1.0D-2)
1866       call reada(minimcard,'RTOLF',rtolf,1.0D-4)
1867       print_min_stat=min0(index(minimcard,'PRINT_MIN_STAT'),1)
1868       print_min_res=min0(index(minimcard,'PRINT_MIN_RES'),1)
1869       print_min_ini=min0(index(minimcard,'PRINT_MIN_INI'),1)
1870       write (iout,'(/80(1h*)/20x,a/80(1h*))')
1871      &         'Options in energy minimization:'
1872       write (iout,'(4(a,i5),a,1pe14.5,a,1pe14.5)')
1873      & 'MaxMin:',MaxMin,' MaxFun:',MaxFun,
1874      & 'MinMin:',MinMin,' MinFun:',MinFun,
1875      & ' TolF:',TolF,' RTolF:',RTolF
1876       return
1877       end
1878 c----------------------------------------------------------------------------
1879       subroutine read_angles(kanal,*)
1880       implicit real*8 (a-h,o-z)
1881       include 'DIMENSIONS'
1882       include 'COMMON.GEO'
1883       include 'COMMON.VAR'
1884       include 'COMMON.CHAIN'
1885       include 'COMMON.IOUNITS'
1886       include 'COMMON.CONTROL'
1887 c Read angles from input
1888 c
1889        read (kanal,*,err=10,end=10) (theta(i),i=3,nres)
1890        read (kanal,*,err=10,end=10) (phi(i),i=4,nres)
1891        read (kanal,*,err=10,end=10) (alph(i),i=2,nres-1)
1892        read (kanal,*,err=10,end=10) (omeg(i),i=2,nres-1)
1893
1894        do i=1,nres
1895 c 9/7/01 avoid 180 deg valence angle
1896         if (theta(i).gt.179.99d0) theta(i)=179.99d0
1897 c
1898         theta(i)=deg2rad*theta(i)
1899         phi(i)=deg2rad*phi(i)
1900         alph(i)=deg2rad*alph(i)
1901         omeg(i)=deg2rad*omeg(i)
1902        enddo
1903       return
1904    10 return1
1905       end
1906 c----------------------------------------------------------------------------
1907       subroutine reada(rekord,lancuch,wartosc,default)
1908       implicit none
1909       character*(*) rekord,lancuch
1910       double precision wartosc,default
1911       integer ilen,iread
1912       external ilen
1913       iread=index(rekord,lancuch)
1914       if (iread.eq.0) then
1915         wartosc=default
1916         return
1917       endif
1918       iread=iread+ilen(lancuch)+1
1919       read (rekord(iread:),*,err=10,end=10) wartosc
1920       return
1921   10  wartosc=default
1922       return
1923       end
1924 c----------------------------------------------------------------------------
1925       subroutine readi(rekord,lancuch,wartosc,default)
1926       implicit none
1927       character*(*) rekord,lancuch
1928       integer wartosc,default
1929       integer ilen,iread
1930       external ilen
1931       iread=index(rekord,lancuch)
1932       if (iread.eq.0) then
1933         wartosc=default
1934         return
1935       endif
1936       iread=iread+ilen(lancuch)+1
1937       read (rekord(iread:),*,err=10,end=10) wartosc
1938       return
1939   10  wartosc=default
1940       return
1941       end
1942 c----------------------------------------------------------------------------
1943       subroutine multreadi(rekord,lancuch,tablica,dim,default)
1944       implicit none
1945       integer dim,i
1946       integer tablica(dim),default
1947       character*(*) rekord,lancuch
1948       character*80 aux
1949       integer ilen,iread
1950       external ilen
1951       do i=1,dim
1952         tablica(i)=default
1953       enddo
1954       iread=index(rekord,lancuch(:ilen(lancuch))//"=")
1955       if (iread.eq.0) return
1956       iread=iread+ilen(lancuch)+1
1957       read (rekord(iread:),*,end=10,err=10) (tablica(i),i=1,dim)
1958    10 return
1959       end
1960 c----------------------------------------------------------------------------
1961       subroutine multreada(rekord,lancuch,tablica,dim,default)
1962       implicit none
1963       integer dim,i
1964       double precision tablica(dim),default
1965       character*(*) rekord,lancuch
1966       character*80 aux
1967       integer ilen,iread
1968       external ilen
1969       do i=1,dim
1970         tablica(i)=default
1971       enddo
1972       iread=index(rekord,lancuch(:ilen(lancuch))//"=")
1973       if (iread.eq.0) return
1974       iread=iread+ilen(lancuch)+1
1975       read (rekord(iread:),*,end=10,err=10) (tablica(i),i=1,dim)
1976    10 return
1977       end
1978 c----------------------------------------------------------------------------
1979       subroutine openunits
1980       implicit real*8 (a-h,o-z)
1981       include 'DIMENSIONS'
1982 #ifdef MPI
1983       include 'mpif.h'
1984       character*16 form,nodename
1985       integer nodelen
1986 #endif
1987       include 'COMMON.SETUP'
1988       include 'COMMON.IOUNITS'
1989       include 'COMMON.MD'
1990       include 'COMMON.CONTROL'
1991       integer lenpre,lenpot,ilen,lentmp
1992       external ilen
1993       character*3 out1file_text,ucase
1994       character*3 ll
1995       external ucase
1996 c      print *,"Processor",myrank,"fg_rank",fg_rank," entered openunits"
1997       call getenv_loc("PREFIX",prefix)
1998       pref_orig = prefix
1999       call getenv_loc("POT",pot)
2000       call getenv_loc("DIRTMP",tmpdir)
2001       call getenv_loc("CURDIR",curdir)
2002       call getenv_loc("OUT1FILE",out1file_text)
2003 c      print *,"Processor",myrank,"fg_rank",fg_rank," did GETENV"
2004       out1file_text=ucase(out1file_text)
2005       if (out1file_text(1:1).eq."Y") then
2006         out1file=.true.
2007       else
2008         out1file=fg_rank.gt.0
2009       endif
2010       lenpre=ilen(prefix)
2011       lenpot=ilen(pot)
2012       lentmp=ilen(tmpdir)
2013       if (lentmp.gt.0) then
2014           write (*,'(80(1h!))')
2015           write (*,'(a,19x,a,19x,a)') "!","  A T T E N T I O N  ","!"
2016           write (*,'(80(1h!))')
2017           write (*,*)"All output files will be on node /tmp directory."
2018 #ifdef MPI
2019         call  MPI_GET_PROCESSOR_NAME( nodename, nodelen, IERROR )
2020         if (me.eq.king) then
2021           write (*,*) "The master node is ",nodename
2022         else if (fg_rank.eq.0) then
2023           write (*,*) "I am the CG slave node ",nodename
2024         else
2025           write (*,*) "I am the FG slave node ",nodename
2026         endif
2027 #endif
2028         PREFIX = tmpdir(:lentmp)//'/'//prefix(:lenpre)
2029         lenpre = lentmp+lenpre+1
2030       endif
2031       entname=prefix(:lenpre)//'_'//pot(:lenpot)//'.entr'
2032 C Get the names and open the input files
2033 #if defined(WINIFL) || defined(WINPGI)
2034       open(1,file=pref_orig(:ilen(pref_orig))//
2035      &  '.inp',status='old',readonly,shared)
2036        open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
2037 C      open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
2038 C Get parameter filenames and open the parameter files.
2039       call getenv_loc('BONDPAR',bondname)
2040       open (ibond,file=bondname,status='old',readonly,shared)
2041       call getenv_loc('THETPAR',thetname)
2042       open (ithep,file=thetname,status='old',readonly,shared)
2043 #ifndef CRYST_THETA
2044       call getenv_loc('THETPARPDB',thetname_pdb)
2045       open (ithep_pdb,file=thetname_pdb,status='old',readonly,shared)
2046 #endif
2047       call getenv_loc('ROTPAR',rotname)
2048       open (irotam,file=rotname,status='old',readonly,shared)
2049 #ifndef CRYST_SC
2050       call getenv_loc('ROTPARPDB',rotname_pdb)
2051       open (irotam_pdb,file=rotname_pdb,status='old',readonly,shared)
2052 #endif
2053       call getenv_loc('TORPAR',torname)
2054       open (itorp,file=torname,status='old',readonly,shared)
2055       call getenv_loc('TORDPAR',tordname)
2056       open (itordp,file=tordname,status='old',readonly,shared)
2057       call getenv_loc('FOURIER',fouriername)
2058       open (ifourier,file=fouriername,status='old',readonly,shared)
2059       call getenv_loc('ELEPAR',elename)
2060       open (ielep,file=elename,status='old',readonly,shared)
2061       call getenv_loc('SIDEPAR',sidename)
2062       open (isidep,file=sidename,status='old',readonly,shared)
2063 #elif (defined CRAY) || (defined AIX)
2064       open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
2065      &  action='read')
2066 c      print *,"Processor",myrank," opened file 1"
2067       open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
2068 c      print *,"Processor",myrank," opened file 9"
2069 C      open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
2070 C Get parameter filenames and open the parameter files.
2071       call getenv_loc('BONDPAR',bondname)
2072       open (ibond,file=bondname,status='old',action='read')
2073 c      print *,"Processor",myrank," opened file IBOND"
2074       call getenv_loc('THETPAR',thetname)
2075       open (ithep,file=thetname,status='old',action='read')
2076 c      print *,"Processor",myrank," opened file ITHEP"
2077 #ifndef CRYST_THETA
2078       call getenv_loc('THETPARPDB',thetname_pdb)
2079       open (ithep_pdb,file=thetname_pdb,status='old',action='read')
2080 #endif
2081       call getenv_loc('ROTPAR',rotname)
2082       open (irotam,file=rotname,status='old',action='read')
2083 c      print *,"Processor",myrank," opened file IROTAM"
2084 #ifndef CRYST_SC
2085       call getenv_loc('ROTPARPDB',rotname_pdb)
2086       open (irotam_pdb,file=rotname_pdb,status='old',action='read')
2087 #endif
2088       call getenv_loc('TORPAR',torname)
2089       open (itorp,file=torname,status='old',action='read')
2090 c      print *,"Processor",myrank," opened file ITORP"
2091       call getenv_loc('TORDPAR',tordname)
2092       open (itordp,file=tordname,status='old',action='read')
2093 c      print *,"Processor",myrank," opened file ITORDP"
2094       call getenv_loc('SCCORPAR',sccorname)
2095       open (isccor,file=sccorname,status='old',action='read')
2096 c      print *,"Processor",myrank," opened file ISCCOR"
2097       call getenv_loc('FOURIER',fouriername)
2098       open (ifourier,file=fouriername,status='old',action='read')
2099 c      print *,"Processor",myrank," opened file IFOURIER"
2100       call getenv_loc('ELEPAR',elename)
2101       open (ielep,file=elename,status='old',action='read')
2102 c      print *,"Processor",myrank," opened file IELEP"
2103       call getenv_loc('SIDEPAR',sidename)
2104       open (isidep,file=sidename,status='old',action='read')
2105 c      print *,"Processor",myrank," opened file ISIDEP"
2106 c      print *,"Processor",myrank," opened parameter files"
2107 #elif (defined G77)
2108       open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old')
2109       open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
2110 C      open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
2111 C Get parameter filenames and open the parameter files.
2112       call getenv_loc('BONDPAR',bondname)
2113       open (ibond,file=bondname,status='old')
2114       call getenv_loc('THETPAR',thetname)
2115       open (ithep,file=thetname,status='old')
2116 #ifndef CRYST_THETA
2117       call getenv_loc('THETPARPDB',thetname_pdb)
2118       open (ithep_pdb,file=thetname_pdb,status='old')
2119 #endif
2120       call getenv_loc('ROTPAR',rotname)
2121       open (irotam,file=rotname,status='old')
2122 #ifndef CRYST_SC
2123       call getenv_loc('ROTPARPDB',rotname_pdb)
2124       open (irotam_pdb,file=rotname_pdb,status='old')
2125 #endif
2126       call getenv_loc('TORPAR',torname)
2127       open (itorp,file=torname,status='old')
2128       call getenv_loc('TORDPAR',tordname)
2129       open (itordp,file=tordname,status='old')
2130       call getenv_loc('SCCORPAR',sccorname)
2131       open (isccor,file=sccorname,status='old')
2132       call getenv_loc('FOURIER',fouriername)
2133       open (ifourier,file=fouriername,status='old')
2134       call getenv_loc('ELEPAR',elename)
2135       open (ielep,file=elename,status='old')
2136       call getenv_loc('SIDEPAR',sidename)
2137       open (isidep,file=sidename,status='old')
2138 #else
2139       open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
2140      &action='read')
2141        open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
2142 C      open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
2143 C Get parameter filenames and open the parameter files.
2144       call getenv_loc('BONDPAR',bondname)
2145       open (ibond,file=bondname,status='old',action='read')
2146       call getenv_loc('THETPAR',thetname)
2147       open (ithep,file=thetname,status='old',action='read')
2148 #ifndef CRYST_THETA
2149       call getenv_loc('THETPARPDB',thetname_pdb)
2150       print *,"thetname_pdb ",thetname_pdb
2151       open (ithep_pdb,file=thetname_pdb,status='old',action='read')
2152       print *,ithep_pdb," opened"
2153 #endif
2154       call getenv_loc('ROTPAR',rotname)
2155       open (irotam,file=rotname,status='old',action='read')
2156 #ifndef CRYST_SC
2157       call getenv_loc('ROTPARPDB',rotname_pdb)
2158       open (irotam_pdb,file=rotname_pdb,status='old',action='read')
2159 #endif
2160       call getenv_loc('TORPAR',torname)
2161       open (itorp,file=torname,status='old',action='read')
2162       call getenv_loc('TORDPAR',tordname)
2163       open (itordp,file=tordname,status='old',action='read')
2164       call getenv_loc('SCCORPAR',sccorname)
2165       open (isccor,file=sccorname,status='old',action='read')
2166       call getenv_loc('FOURIER',fouriername)
2167       open (ifourier,file=fouriername,status='old',action='read')
2168       call getenv_loc('ELEPAR',elename)
2169       open (ielep,file=elename,status='old',action='read')
2170       call getenv_loc('SIDEPAR',sidename)
2171       open (isidep,file=sidename,status='old',action='read')
2172 #endif
2173 #ifndef OLDSCP
2174 C
2175 C 8/9/01 In the newest version SCp interaction constants are read from a file
2176 C Use -DOLDSCP to use hard-coded constants instead.
2177 C
2178       call getenv_loc('SCPPAR',scpname)
2179 #if defined(WINIFL) || defined(WINPGI)
2180       open (iscpp,file=scpname,status='old',readonly,shared)
2181 #elif (defined CRAY)  || (defined AIX)
2182       open (iscpp,file=scpname,status='old',action='read')
2183 #elif (defined G77)
2184       open (iscpp,file=scpname,status='old')
2185 #else
2186       open (iscpp,file=scpname,status='old',action='read')
2187 #endif
2188 #endif
2189       call getenv_loc('PATTERN',patname)
2190 #if defined(WINIFL) || defined(WINPGI)
2191       open (icbase,file=patname,status='old',readonly,shared)
2192 #elif (defined CRAY)  || (defined AIX)
2193       open (icbase,file=patname,status='old',action='read')
2194 #elif (defined G77)
2195       open (icbase,file=patname,status='old')
2196 #else
2197       open (icbase,file=patname,status='old',action='read')
2198 #endif
2199 #ifdef MPI
2200 C Open output file only for CG processes
2201 c      print *,"Processor",myrank," fg_rank",fg_rank
2202       if (fg_rank.eq.0) then
2203
2204       if (nodes.eq.1) then
2205         npos=3
2206       else
2207         npos = dlog10(dfloat(nodes-1))+1
2208       endif
2209       if (npos.lt.3) npos=3
2210       write (liczba,'(i1)') npos
2211       form = '(bz,i'//liczba(:ilen(liczba))//'.'//liczba(:ilen(liczba))
2212      &  //')'
2213       write (liczba,form) me
2214       outname=prefix(:lenpre)//'.out_'//pot(:lenpot)//
2215      &  liczba(:ilen(liczba))
2216       intname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba(:ilen(liczba))
2217      &  //'.int'
2218       pdbname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba(:ilen(liczba))
2219      &  //'.pdb'
2220       mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//
2221      &  liczba(:ilen(liczba))//'.mol2'
2222       statname=prefix(:lenpre)//'_'//pot(:lenpot)//
2223      &  liczba(:ilen(liczba))//'.stat'
2224       if (lentmp.gt.0)
2225      &  call copy_to_tmp(pref_orig(:ilen(pref_orig))//'_'//pot(:lenpot)
2226      &      //liczba(:ilen(liczba))//'.stat')
2227       rest2name=prefix(:ilen(prefix))//"_"//liczba(:ilen(liczba))
2228      &  //'.rst'
2229       if(usampl) then
2230           qname=prefix(:lenpre)//'_'//pot(:lenpot)//
2231      & liczba(:ilen(liczba))//'.const'
2232       endif
2233
2234       endif
2235 #else
2236       outname=prefix(:lenpre)//'.out_'//pot(:lenpot)
2237       intname=prefix(:lenpre)//'_'//pot(:lenpot)//'.int'
2238       pdbname=prefix(:lenpre)//'_'//pot(:lenpot)//'.pdb'
2239       mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//'.mol2'
2240       statname=prefix(:lenpre)//'_'//pot(:lenpot)//'.stat'
2241       if (lentmp.gt.0)
2242      &  call copy_to_tmp(pref_orig(:ilen(pref_orig))//'_'//pot(:lenpot)
2243      &    //'.stat')
2244       rest2name=prefix(:ilen(prefix))//'.rst'
2245       if(usampl) then
2246          qname=prefix(:lenpre)//'_'//pot(:lenpot)//'.const'
2247       endif
2248 #endif
2249 #if defined(AIX) || defined(PGI)
2250       if (me.eq.king .or. .not. out1file)
2251      &   open(iout,file=outname,status='unknown')
2252 c#define DEBUG
2253 #ifdef DEBUG
2254       if (fg_rank.gt.0) then
2255         write (liczba,'(i3.3)') myrank/nfgtasks
2256         write (ll,'(bz,i3.3)') fg_rank
2257         open(iout,file="debug"//liczba(:ilen(liczba))//"."//ll,
2258      &   status='unknown')
2259       endif
2260 #endif
2261 c#undef DEBUG
2262       if(me.eq.king) then
2263        open(igeom,file=intname,status='unknown',position='append')
2264        open(ipdb,file=pdbname,status='unknown')
2265        open(imol2,file=mol2name,status='unknown')
2266        open(istat,file=statname,status='unknown',position='append')
2267       else
2268 c1out       open(iout,file=outname,status='unknown')
2269       endif
2270 #else
2271       if (me.eq.king .or. .not.out1file)
2272      &    open(iout,file=outname,status='unknown')
2273 c#define DEBUG
2274 #ifdef DEBUG
2275       if (fg_rank.gt.0) then
2276         print "Processor",fg_rank," opening output file"
2277         write (liczba,'(i3.3)') myrank/nfgtasks
2278         write (ll,'(bz,i3.3)') fg_rank
2279         open(iout,file="debug"//liczba(:ilen(liczba))//"."//ll,
2280      &   status='unknown')
2281       endif
2282 #endif
2283 c#undef DEBUG
2284       if(me.eq.king) then
2285        open(igeom,file=intname,status='unknown',access='append')
2286        open(ipdb,file=pdbname,status='unknown')
2287        open(imol2,file=mol2name,status='unknown')
2288        open(istat,file=statname,status='unknown',access='append')
2289       else
2290 c1out       open(iout,file=outname,status='unknown')
2291       endif
2292 #endif
2293 csa      csa_rbank=prefix(:lenpre)//'.CSA.rbank'
2294 csa      csa_seed=prefix(:lenpre)//'.CSA.seed'
2295 csa      csa_history=prefix(:lenpre)//'.CSA.history'
2296 csa      csa_bank=prefix(:lenpre)//'.CSA.bank'
2297 csa      csa_bank1=prefix(:lenpre)//'.CSA.bank1'
2298 csa      csa_alpha=prefix(:lenpre)//'.CSA.alpha'
2299 csa      csa_alpha1=prefix(:lenpre)//'.CSA.alpha1'
2300 csac!bankt      csa_bankt=prefix(:lenpre)//'.CSA.bankt'
2301 csa      csa_int=prefix(:lenpre)//'.int'
2302 csa      csa_bank_reminimized=prefix(:lenpre)//'.CSA.bank_reminimized'
2303 csa      csa_native_int=prefix(:lenpre)//'.CSA.native.int'
2304 csa      csa_in=prefix(:lenpre)//'.CSA.in'
2305 c      print *,"Processor",myrank,"fg_rank",fg_rank," opened files"
2306 C Write file names
2307       if (me.eq.king)then
2308       write (iout,'(80(1h-))')
2309       write (iout,'(30x,a)') "FILE ASSIGNMENT"
2310       write (iout,'(80(1h-))')
2311       write (iout,*) "Input file                      : ",
2312      &  pref_orig(:ilen(pref_orig))//'.inp'
2313       write (iout,*) "Output file                     : ",
2314      &  outname(:ilen(outname))
2315       write (iout,*)
2316       write (iout,*) "Sidechain potential file        : ",
2317      &  sidename(:ilen(sidename))
2318 #ifndef OLDSCP
2319       write (iout,*) "SCp potential file              : ",
2320      &  scpname(:ilen(scpname))
2321 #endif
2322       write (iout,*) "Electrostatic potential file    : ",
2323      &  elename(:ilen(elename))
2324       write (iout,*) "Cumulant coefficient file       : ",
2325      &  fouriername(:ilen(fouriername))
2326       write (iout,*) "Torsional parameter file        : ",
2327      &  torname(:ilen(torname))
2328       write (iout,*) "Double torsional parameter file : ",
2329      &  tordname(:ilen(tordname))
2330       write (iout,*) "SCCOR parameter file : ",
2331      &  sccorname(:ilen(sccorname))
2332       write (iout,*) "Bond & inertia constant file    : ",
2333      &  bondname(:ilen(bondname))
2334       write (iout,*) "Bending parameter file          : ",
2335      &  thetname(:ilen(thetname))
2336       write (iout,*) "Rotamer parameter file          : ",
2337      &  rotname(:ilen(rotname))
2338       write (iout,*) "Threading database              : ",
2339      &  patname(:ilen(patname))
2340       if (lentmp.ne.0)
2341      &write (iout,*)" DIRTMP                          : ",
2342      &  tmpdir(:lentmp)
2343       write (iout,'(80(1h-))')
2344       endif
2345       return
2346       end
2347 c----------------------------------------------------------------------------
2348       subroutine card_concat(card)
2349       implicit real*8 (a-h,o-z)
2350       include 'DIMENSIONS'
2351       include 'COMMON.IOUNITS'
2352       character*(*) card
2353       character*80 karta,ucase
2354       external ilen
2355       read (inp,'(a)') karta
2356       karta=ucase(karta)
2357       card=' '
2358       do while (karta(80:80).eq.'&')
2359         card=card(:ilen(card)+1)//karta(:79)
2360         read (inp,'(a)') karta
2361         karta=ucase(karta)
2362       enddo
2363       card=card(:ilen(card)+1)//karta
2364       return
2365       end
2366 c----------------------------------------------------------------------------------
2367       subroutine readrst
2368       implicit real*8 (a-h,o-z)
2369       include 'DIMENSIONS'
2370       include 'COMMON.CHAIN'
2371       include 'COMMON.IOUNITS'
2372       include 'COMMON.MD'
2373       open(irest2,file=rest2name,status='unknown')
2374       read(irest2,*) totT,EK,potE,totE,t_bath
2375       do i=1,2*nres
2376          read(irest2,'(3e15.5)') (d_t(j,i),j=1,3)
2377       enddo
2378       do i=1,2*nres
2379          read(irest2,'(3e15.5)') (dc(j,i),j=1,3)
2380       enddo
2381       if(usampl) then
2382              read (irest2,*) iset
2383       endif
2384       close(irest2)
2385       return
2386       end
2387 c---------------------------------------------------------------------------------
2388       subroutine read_fragments
2389       implicit real*8 (a-h,o-z)
2390       include 'DIMENSIONS'
2391 #ifdef MPI
2392       include 'mpif.h'
2393 #endif
2394       include 'COMMON.SETUP'
2395       include 'COMMON.CHAIN'
2396       include 'COMMON.IOUNITS'
2397       include 'COMMON.MD'
2398       include 'COMMON.CONTROL'
2399       read(inp,*) nset,nfrag,npair,nfrag_back
2400       if(me.eq.king.or..not.out1file)
2401      & write(iout,*) "nset",nset," nfrag",nfrag," npair",npair,
2402      &  " nfrag_back",nfrag_back
2403       do iset=1,nset
2404          read(inp,*) mset(iset)
2405        do i=1,nfrag
2406          read(inp,*) wfrag(i,iset),ifrag(1,i,iset),ifrag(2,i,iset),
2407      &     qinfrag(i,iset)
2408          if(me.eq.king.or..not.out1file)
2409      &    write(iout,*) "R ",i,wfrag(i,iset),ifrag(1,i,iset),
2410      &     ifrag(2,i,iset), qinfrag(i,iset)
2411        enddo
2412        do i=1,npair
2413         read(inp,*) wpair(i,iset),ipair(1,i,iset),ipair(2,i,iset),
2414      &    qinpair(i,iset)
2415         if(me.eq.king.or..not.out1file)
2416      &   write(iout,*) "R ",i,wpair(i,iset),ipair(1,i,iset),
2417      &    ipair(2,i,iset), qinpair(i,iset)
2418        enddo
2419        do i=1,nfrag_back
2420         read(inp,*) wfrag_back(1,i,iset),wfrag_back(2,i,iset),
2421      &     wfrag_back(3,i,iset),
2422      &     ifrag_back(1,i,iset),ifrag_back(2,i,iset)
2423         if(me.eq.king.or..not.out1file)
2424      &   write(iout,*) "A",i,wfrag_back(1,i,iset),wfrag_back(2,i,iset),
2425      &   wfrag_back(3,i,iset),ifrag_back(1,i,iset),ifrag_back(2,i,iset)
2426        enddo
2427       enddo
2428       return
2429       end
2430 c-------------------------------------------------------------------------------
2431       subroutine read_dist_constr
2432       implicit real*8 (a-h,o-z)
2433       include 'DIMENSIONS'
2434 #ifdef MPI
2435       include 'mpif.h'
2436 #endif
2437       include 'COMMON.SETUP'
2438       include 'COMMON.CONTROL'
2439       include 'COMMON.CHAIN'
2440       include 'COMMON.IOUNITS'
2441       include 'COMMON.SBRIDGE'
2442       integer ifrag_(2,100),ipair_(2,100)
2443       double precision wfrag_(100),wpair_(100)
2444       character*500 controlcard
2445 c      write (iout,*) "Calling read_dist_constr"
2446 c      write (iout,*) "nres",nres," nstart_sup",nstart_sup," nsup",nsup
2447 c      call flush(iout)
2448       call card_concat(controlcard)
2449       call readi(controlcard,"NFRAG",nfrag_,0)
2450       call readi(controlcard,"NPAIR",npair_,0)
2451       call readi(controlcard,"NDIST",ndist_,0)
2452       call reada(controlcard,'DIST_CUT',dist_cut,5.0d0)
2453       call multreadi(controlcard,"IFRAG",ifrag_(1,1),2*nfrag_,0)
2454       call multreadi(controlcard,"IPAIR",ipair_(1,1),2*npair_,0)
2455       call multreada(controlcard,"WFRAG",wfrag_(1),nfrag_,0.0d0)
2456       call multreada(controlcard,"WPAIR",wpair_(1),npair_,0.0d0)
2457 c      write (iout,*) "NFRAG",nfrag_," NPAIR",npair_," NDIST",ndist_
2458 c      write (iout,*) "IFRAG"
2459 c      do i=1,nfrag_
2460 c        write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
2461 c      enddo
2462 c      write (iout,*) "IPAIR"
2463 c      do i=1,npair_
2464 c        write (iout,*) i,ipair_(1,i),ipair_(2,i),wpair_(i)
2465 c      enddo
2466       if (.not.refstr .and. nfrag.gt.0) then
2467         write (iout,*)
2468      &  "ERROR: no reference structure to compute distance restraints"
2469         write (iout,*)
2470      &  "Restraints must be specified explicitly (NDIST=number)"
2471         stop
2472       endif
2473       if (nfrag.lt.2 .and. npair.gt.0) then
2474         write (iout,*) "ERROR: Less than 2 fragments specified",
2475      &   " but distance restraints between pairs requested"
2476         stop
2477       endif
2478       call flush(iout)
2479       do i=1,nfrag_
2480         if (ifrag_(1,i).lt.nstart_sup) ifrag_(1,i)=nstart_sup
2481         if (ifrag_(2,i).gt.nstart_sup+nsup-1)
2482      &    ifrag_(2,i)=nstart_sup+nsup-1
2483 c        write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
2484         call flush(iout)
2485         if (wfrag_(i).gt.0.0d0) then
2486         do j=ifrag_(1,i),ifrag_(2,i)-1
2487           do k=j+1,ifrag_(2,i)
2488             write (iout,*) "j",j," k",k
2489             ddjk=dist(j,k)
2490             if (constr_dist.eq.1) then
2491             nhpb=nhpb+1
2492             ihpb(nhpb)=j
2493             jhpb(nhpb)=k
2494               dhpb(nhpb)=ddjk
2495             forcon(nhpb)=wfrag_(i)
2496             else if (constr_dist.eq.2) then
2497               if (ddjk.le.dist_cut) then
2498                 nhpb=nhpb+1
2499                 ihpb(nhpb)=j
2500                 jhpb(nhpb)=k
2501                 dhpb(nhpb)=ddjk
2502                 forcon(nhpb)=wfrag_(i)
2503               endif
2504             else
2505               nhpb=nhpb+1
2506               ihpb(nhpb)=j
2507               jhpb(nhpb)=k
2508               dhpb(nhpb)=ddjk
2509               forcon(nhpb)=wfrag_(i)*dexp(-0.5d0*(ddjk/dist_cut)**2)
2510             endif
2511 #ifdef MPI
2512             if (.not.out1file .or. me.eq.king)
2513      &      write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.constr ",
2514      &       nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
2515 #else
2516             write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.constr ",
2517      &       nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
2518 #endif
2519           enddo
2520         enddo
2521         endif
2522       enddo
2523       do i=1,npair_
2524         if (wpair_(i).gt.0.0d0) then
2525         ii = ipair_(1,i)
2526         jj = ipair_(2,i)
2527         if (ii.gt.jj) then
2528           itemp=ii
2529           ii=jj
2530           jj=itemp
2531         endif
2532         do j=ifrag_(1,ii),ifrag_(2,ii)
2533           do k=ifrag_(1,jj),ifrag_(2,jj)
2534             nhpb=nhpb+1
2535             ihpb(nhpb)=j
2536             jhpb(nhpb)=k
2537             forcon(nhpb)=wpair_(i)
2538             dhpb(nhpb)=dist(j,k)
2539 #ifdef MPI
2540             if (.not.out1file .or. me.eq.king)
2541      &      write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
2542      &       nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
2543 #else
2544             write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
2545      &       nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
2546 #endif
2547           enddo
2548         enddo
2549         endif
2550       enddo
2551       do i=1,ndist_
2552         read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i),
2553      &     ibecarb(i),forcon(nhpb+1)
2554         if (forcon(nhpb+1).gt.0.0d0) then
2555           nhpb=nhpb+1
2556           if (ibecarb(i).gt.0) then
2557             ihpb(i)=ihpb(i)+nres
2558             jhpb(i)=jhpb(i)+nres
2559           endif
2560           if (dhpb(nhpb).eq.0.0d0)
2561      &       dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
2562         endif
2563       enddo
2564 #ifdef MPI
2565       if (.not.out1file .or. me.eq.king) then
2566 #endif
2567       do i=1,nhpb
2568           write (iout,'(a,3i5,2f8.2,i2,f10.1)') "+dist.constr ",
2569      &     i,ihpb(i),jhpb(i),dhpb(i),dhpb1(i),ibecarb(i),forcon(i)
2570       enddo
2571       call flush(iout)
2572 #ifdef MPI
2573       endif
2574 #endif
2575       return
2576       end
2577 c-------------------------------------------------------------------------------
2578 #ifdef WINIFL
2579       subroutine flush(iu)
2580       return
2581       end
2582 #endif
2583 #ifdef AIX
2584       subroutine flush(iu)
2585       call flush_(iu)
2586       return
2587       end
2588 #endif
2589 c------------------------------------------------------------------------------
2590       subroutine copy_to_tmp(source)
2591       include "DIMENSIONS"
2592       include "COMMON.IOUNITS"
2593       character*(*) source
2594       character* 256 tmpfile
2595       integer ilen
2596       external ilen
2597       logical ex
2598       tmpfile=curdir(:ilen(curdir))//"/"//source(:ilen(source))
2599       inquire(file=tmpfile,exist=ex)
2600       if (ex) then
2601         write (*,*) "Copying ",tmpfile(:ilen(tmpfile)),
2602      &   " to temporary directory..."
2603         write (*,*) "/bin/cp "//tmpfile(:ilen(tmpfile))//" "//tmpdir
2604         call system("/bin/cp "//tmpfile(:ilen(tmpfile))//" "//tmpdir)
2605       endif
2606       return
2607       end
2608 c------------------------------------------------------------------------------
2609       subroutine move_from_tmp(source)
2610       include "DIMENSIONS"
2611       include "COMMON.IOUNITS"
2612       character*(*) source
2613       integer ilen
2614       external ilen
2615       write (*,*) "Moving ",source(:ilen(source)),
2616      & " from temporary directory to working directory"
2617       write (*,*) "/bin/mv "//source(:ilen(source))//" "//curdir
2618       call system("/bin/mv "//source(:ilen(source))//" "//curdir)
2619       return
2620       end
2621 c------------------------------------------------------------------------------
2622       subroutine random_init(seed)
2623 C
2624 C Initialize random number generator
2625 C
2626       implicit real*8 (a-h,o-z)
2627       include 'DIMENSIONS'
2628 #ifdef AMD64
2629       integer*8 iseedi8
2630 #endif
2631 #ifdef MPI
2632       include 'mpif.h'
2633       logical OKRandom, prng_restart
2634       real*8  r1
2635       integer iseed_array(4)
2636 #endif
2637       include 'COMMON.IOUNITS'
2638       include 'COMMON.TIME1'
2639       include 'COMMON.THREAD'
2640       include 'COMMON.SBRIDGE'
2641       include 'COMMON.CONTROL'
2642       include 'COMMON.MCM'
2643       include 'COMMON.MAP'
2644       include 'COMMON.HEADER'
2645 csa      include 'COMMON.CSA'
2646       include 'COMMON.CHAIN'
2647       include 'COMMON.MUCA'
2648       include 'COMMON.MD'
2649       include 'COMMON.FFIELD'
2650       include 'COMMON.SETUP'
2651       iseed=-dint(dabs(seed))
2652       if (iseed.eq.0) then
2653         write (iout,'(/80(1h*)/20x,a/80(1h*))')
2654      &    'Random seed undefined. The program will stop.'
2655         write (*,'(/80(1h*)/20x,a/80(1h*))')
2656      &    'Random seed undefined. The program will stop.'
2657 #ifdef MPI
2658         call mpi_finalize(mpi_comm_world,ierr)
2659 #endif
2660         stop 'Bad random seed.'
2661       endif
2662 #ifdef MPI
2663       if (fg_rank.eq.0) then
2664       seed=seed*(me+1)+1
2665 #ifdef AMD64
2666       iseedi8=dint(seed)
2667       if(me.eq.king .or. .not. out1file)
2668      &  write (iout,*) 'MPI: node= ', me, ' iseed= ',iseedi8
2669       write (*,*) 'MPI: node= ', me, ' iseed= ',iseedi8
2670       OKRandom = prng_restart(me,iseedi8)
2671 #else
2672       do i=1,4
2673        tmp=65536.0d0**(4-i)
2674        iseed_array(i) = dint(seed/tmp)
2675        seed=seed-iseed_array(i)*tmp
2676       enddo
2677       if(me.eq.king .or. .not. out1file)
2678      & write (iout,*) 'MPI: node= ', me, ' iseed(4)= ',
2679      &                 (iseed_array(i),i=1,4)
2680       write (*,*) 'MPI: node= ',me, ' iseed(4)= ',
2681      &                 (iseed_array(i),i=1,4)
2682       OKRandom = prng_restart(me,iseed_array)
2683 #endif
2684       if (OKRandom) then
2685         r1=ran_number(0.0D0,1.0D0)
2686         if(me.eq.king .or. .not. out1file)
2687      &   write (iout,*) 'ran_num',r1
2688         if (r1.lt.0.0d0) OKRandom=.false.
2689       endif
2690       if (.not.OKRandom) then
2691         write (iout,*) 'PRNG IS NOT WORKING!!!'
2692         print *,'PRNG IS NOT WORKING!!!'
2693         if (me.eq.0) then
2694          call flush(iout)
2695          call mpi_abort(mpi_comm_world,error_msg,ierr)
2696          stop
2697         else
2698          write (iout,*) 'too many processors for parallel prng'
2699          write (*,*) 'too many processors for parallel prng'
2700          call flush(iout)
2701          stop
2702         endif
2703       endif
2704       endif
2705 #else
2706       call vrndst(iseed)
2707       write (iout,*) 'ran_num',ran_number(0.0d0,1.0d0)
2708 #endif
2709       return
2710       end