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         call hpb_partition
1131       endif
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           do i=nss+1,nhpb
1255             ihpb(i-nss)=ihpb(i)
1256             jhpb(i-nss)=jhpb(i)
1257             forcon(i-nss)=forcon(i)
1258             dhpb(i-nss)=dhpb(i)
1259           enddo
1260           nhpb=nhpb-nss
1261           nss=0
1262           call hpb_partition
1263           do i=1,ns
1264             dyn_ss_mask(iss(i))=.true.
1265           enddo
1266        else
1267         write (iout,'(/a/)') 'Pre-formed links are:'
1268         do i=1,nss
1269           i1=ihpb(i)-nres
1270           i2=jhpb(i)-nres
1271           it1=itype(i1)
1272           it2=itype(i2)
1273           if (me.eq.king.or..not.out1file)
1274      &    write (iout,'(2a,i3,3a,i3,a,3f10.3)')
1275      &    restyp(it1),'(',i1,') -- ',restyp(it2),'(',i2,')',dhpb(i),
1276      &    ebr,forcon(i)
1277         enddo
1278         write (iout,'(a)')
1279        endif
1280       endif
1281       if (i2ndstr.gt.0) call secstrp2dihc
1282 c      call geom_to_var(nvar,x)
1283 c      call etotal(energia(0))
1284 c      call enerprint(energia(0))
1285 c      call briefout(0,etot)
1286 c      stop
1287 cd    write (iout,'(2(a,i3))') 'NNT',NNT,' NCT',NCT
1288 cd    write (iout,'(a)') 'Variable list:'
1289 cd    write (iout,'(i4,f10.5)') (i,rad2deg*x(i),i=1,nvar)
1290 #ifdef MPI
1291       if (me.eq.king .or. (fg_rank.eq.0 .and. .not.out1file))
1292      &  write (iout,'(//80(1h*)/20x,a,i4,a/80(1h*)//)')
1293      &  'Processor',myrank,': end reading molecular data.'
1294 #endif
1295       return
1296       end
1297 c--------------------------------------------------------------------------
1298       logical function seq_comp(itypea,itypeb,length)
1299       implicit none
1300       integer length,itypea(length),itypeb(length)
1301       integer i
1302       do i=1,length
1303         if (itypea(i).ne.itypeb(i)) then
1304           seq_comp=.false.
1305           return
1306         endif
1307       enddo
1308       seq_comp=.true.
1309       return
1310       end
1311 c-----------------------------------------------------------------------------
1312       subroutine read_bridge
1313 C Read information about disulfide bridges.
1314       implicit real*8 (a-h,o-z)
1315       include 'DIMENSIONS'
1316 #ifdef MPI
1317       include 'mpif.h'
1318 #endif
1319       include 'COMMON.IOUNITS'
1320       include 'COMMON.GEO'
1321       include 'COMMON.VAR'
1322       include 'COMMON.INTERACT'
1323       include 'COMMON.LOCAL'
1324       include 'COMMON.NAMES'
1325       include 'COMMON.CHAIN'
1326       include 'COMMON.FFIELD'
1327       include 'COMMON.SBRIDGE'
1328       include 'COMMON.HEADER'
1329       include 'COMMON.CONTROL'
1330       include 'COMMON.DBASE'
1331       include 'COMMON.THREAD'
1332       include 'COMMON.TIME1'
1333       include 'COMMON.SETUP'
1334 C Read bridging residues.
1335       read (inp,*) ns,(iss(i),i=1,ns)
1336       print *,'ns=',ns
1337       if(me.eq.king.or..not.out1file)
1338      &  write (iout,*) 'ns=',ns,' iss:',(iss(i),i=1,ns)
1339 C Check whether the specified bridging residues are cystines.
1340       do i=1,ns
1341         if (itype(iss(i)).ne.1) then
1342           if (me.eq.king.or..not.out1file) write (iout,'(2a,i3,a)')
1343      &   'Do you REALLY think that the residue ',
1344      &    restyp(itype(iss(i))),i,
1345      &   ' can form a disulfide bridge?!!!'
1346           write (*,'(2a,i3,a)')
1347      &   'Do you REALLY think that the residue ',
1348      &    restyp(itype(iss(i))),i,
1349      &   ' can form a disulfide bridge?!!!'
1350 #ifdef MPI
1351          call MPI_Finalize(MPI_COMM_WORLD,ierror)
1352          stop
1353 #endif
1354         endif
1355       enddo
1356 C Read preformed bridges.
1357       if (ns.gt.0) then
1358       read (inp,*) nss,(ihpb(i),jhpb(i),i=1,nss)
1359       write (iout,*) 'nss=',nss,' ihpb,jhpb: ',(ihpb(i),jhpb(i),i=1,nss)
1360       if (nss.gt.0) then
1361         nhpb=nss
1362 C Check if the residues involved in bridges are in the specified list of
1363 C bridging residues.
1364         do i=1,nss
1365           do j=1,i-1
1366             if (ihpb(i).eq.ihpb(j).or.ihpb(i).eq.jhpb(j)
1367      &      .or.jhpb(i).eq.ihpb(j).or.jhpb(i).eq.jhpb(j)) then
1368               write (iout,'(a,i3,a)') 'Disulfide pair',i,
1369      &      ' contains residues present in other pairs.'
1370               write (*,'(a,i3,a)') 'Disulfide pair',i,
1371      &      ' contains residues present in other pairs.'
1372 #ifdef MPI
1373               call MPI_Finalize(MPI_COMM_WORLD,ierror)
1374               stop
1375 #endif
1376             endif
1377           enddo
1378           do j=1,ns
1379             if (ihpb(i).eq.iss(j)) goto 10
1380           enddo
1381           write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.'
1382    10     continue
1383           do j=1,ns
1384             if (jhpb(i).eq.iss(j)) goto 20
1385           enddo
1386           write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.'
1387    20     continue
1388           dhpb(i)=dbr
1389           forcon(i)=fbr
1390         enddo
1391         do i=1,nss
1392           ihpb(i)=ihpb(i)+nres
1393           jhpb(i)=jhpb(i)+nres
1394         enddo
1395       endif
1396       endif
1397       return
1398       end
1399 c----------------------------------------------------------------------------
1400       subroutine read_x(kanal,*)
1401       implicit real*8 (a-h,o-z)
1402       include 'DIMENSIONS'
1403       include 'COMMON.GEO'
1404       include 'COMMON.VAR'
1405       include 'COMMON.CHAIN'
1406       include 'COMMON.IOUNITS'
1407       include 'COMMON.CONTROL'
1408       include 'COMMON.LOCAL'
1409       include 'COMMON.INTERACT'
1410 c Read coordinates from input
1411 c
1412       read(kanal,'(8f10.5)',end=10,err=10)
1413      &  ((c(l,k),l=1,3),k=1,nres),
1414      &  ((c(l,k+nres),l=1,3),k=nnt,nct)
1415       do j=1,3
1416         c(j,nres+1)=c(j,1)
1417         c(j,2*nres)=c(j,nres)
1418       enddo
1419       call int_from_cart1(.false.)
1420       do i=1,nres-1
1421         do j=1,3
1422           dc(j,i)=c(j,i+1)-c(j,i)
1423           dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
1424         enddo
1425       enddo
1426       do i=nnt,nct
1427         if (itype(i).ne.10) then
1428           do j=1,3
1429             dc(j,i+nres)=c(j,i+nres)-c(j,i)
1430             dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
1431           enddo
1432         endif
1433       enddo
1434
1435       return
1436    10 return1
1437       end
1438 c----------------------------------------------------------------------------
1439       subroutine read_threadbase
1440       implicit real*8 (a-h,o-z)
1441       include 'DIMENSIONS'
1442       include 'COMMON.IOUNITS'
1443       include 'COMMON.GEO'
1444       include 'COMMON.VAR'
1445       include 'COMMON.INTERACT'
1446       include 'COMMON.LOCAL'
1447       include 'COMMON.NAMES'
1448       include 'COMMON.CHAIN'
1449       include 'COMMON.FFIELD'
1450       include 'COMMON.SBRIDGE'
1451       include 'COMMON.HEADER'
1452       include 'COMMON.CONTROL'
1453       include 'COMMON.DBASE'
1454       include 'COMMON.THREAD'
1455       include 'COMMON.TIME1'
1456 C Read pattern database for threading.
1457       read (icbase,*) nseq
1458       do i=1,nseq
1459         read (icbase,'(i5,2x,a8,2i4)') nres_base(1,i),str_nam(i),
1460      &   nres_base(2,i),nres_base(3,i)
1461         read (icbase,'(9f8.3)') ((cart_base(k,j,i),k=1,3),j=1,
1462      &   nres_base(1,i))
1463 c       write (iout,'(i5,2x,a8,2i4)') nres_base(1,i),str_nam(i),
1464 c    &   nres_base(2,i),nres_base(3,i)
1465 c       write (iout,'(9f8.3)') ((cart_base(k,j,i),k=1,3),j=1,
1466 c    &   nres_base(1,i))
1467       enddo
1468       close (icbase)
1469       if (weidis.eq.0.0D0) weidis=0.1D0
1470       do i=nnt,nct
1471         do j=i+2,nct
1472           nhpb=nhpb+1
1473           ihpb(nhpb)=i
1474           jhpb(nhpb)=j
1475           forcon(nhpb)=weidis
1476         enddo
1477       enddo
1478       read (inp,*) nexcl,(iexam(1,i),iexam(2,i),i=1,nexcl)
1479       write (iout,'(a,i5)') 'nexcl: ',nexcl
1480       write (iout,'(2i5)') (iexam(1,i),iexam(2,i),i=1,nexcl)
1481       return
1482       end
1483 c------------------------------------------------------------------------------
1484       subroutine setup_var
1485       implicit real*8 (a-h,o-z)
1486       include 'DIMENSIONS'
1487       include 'COMMON.IOUNITS'
1488       include 'COMMON.GEO'
1489       include 'COMMON.VAR'
1490       include 'COMMON.INTERACT'
1491       include 'COMMON.LOCAL'
1492       include 'COMMON.NAMES'
1493       include 'COMMON.CHAIN'
1494       include 'COMMON.FFIELD'
1495       include 'COMMON.SBRIDGE'
1496       include 'COMMON.HEADER'
1497       include 'COMMON.CONTROL'
1498       include 'COMMON.DBASE'
1499       include 'COMMON.THREAD'
1500       include 'COMMON.TIME1'
1501 C Set up variable list.
1502       ntheta=nres-2
1503       nphi=nres-3
1504       nvar=ntheta+nphi
1505       nside=0
1506       do i=2,nres-1
1507         if (itype(i).ne.10) then
1508           nside=nside+1
1509           ialph(i,1)=nvar+nside
1510           ialph(nside,2)=i
1511         endif
1512       enddo
1513       if (indphi.gt.0) then
1514         nvar=nphi
1515       else if (indback.gt.0) then
1516         nvar=nphi+ntheta
1517       else
1518         nvar=nvar+2*nside
1519       endif
1520 cd    write (iout,'(3i4)') (i,ialph(i,1),ialph(i,2),i=2,nres-1)
1521       return
1522       end
1523 c----------------------------------------------------------------------------
1524       subroutine gen_dist_constr
1525 C Generate CA distance constraints.
1526       implicit real*8 (a-h,o-z)
1527       include 'DIMENSIONS'
1528       include 'COMMON.IOUNITS'
1529       include 'COMMON.GEO'
1530       include 'COMMON.VAR'
1531       include 'COMMON.INTERACT'
1532       include 'COMMON.LOCAL'
1533       include 'COMMON.NAMES'
1534       include 'COMMON.CHAIN'
1535       include 'COMMON.FFIELD'
1536       include 'COMMON.SBRIDGE'
1537       include 'COMMON.HEADER'
1538       include 'COMMON.CONTROL'
1539       include 'COMMON.DBASE'
1540       include 'COMMON.THREAD'
1541       include 'COMMON.TIME1'
1542       dimension itype_pdb(maxres)
1543       common /pizda/ itype_pdb
1544       character*2 iden
1545 cd      print *,'gen_dist_constr: nnt=',nnt,' nct=',nct
1546 cd      write (2,*) 'gen_dist_constr: nnt=',nnt,' nct=',nct,
1547 cd     & ' nstart_sup',nstart_sup,' nstart_seq',nstart_seq,
1548 cd     & ' nsup',nsup
1549       do i=nstart_sup,nstart_sup+nsup-1
1550 cd      write (2,*) 'i',i,' seq ',restyp(itype(i+nstart_seq-nstart_sup)),
1551 cd     &    ' seq_pdb', restyp(itype_pdb(i))
1552         do j=i+2,nstart_sup+nsup-1
1553           nhpb=nhpb+1
1554           ihpb(nhpb)=i+nstart_seq-nstart_sup
1555           jhpb(nhpb)=j+nstart_seq-nstart_sup
1556           forcon(nhpb)=weidis
1557           dhpb(nhpb)=dist(i,j)
1558         enddo
1559       enddo
1560 cd      write (iout,'(a)') 'Distance constraints:'
1561 cd      do i=nss+1,nhpb
1562 cd        ii=ihpb(i)
1563 cd        jj=jhpb(i)
1564 cd        iden='CA'
1565 cd        if (ii.gt.nres) then
1566 cd          iden='SC'
1567 cd          ii=ii-nres
1568 cd          jj=jj-nres
1569 cd        endif
1570 cd        write (iout,'(a,1x,a,i4,3x,a,1x,a,i4,2f10.3)')
1571 cd     &  restyp(itype(ii)),iden,ii,restyp(itype(jj)),iden,jj,
1572 cd     &  dhpb(i),forcon(i)
1573 cd      enddo
1574       return
1575       end
1576 c----------------------------------------------------------------------------
1577       subroutine map_read
1578       implicit real*8 (a-h,o-z)
1579       include 'DIMENSIONS'
1580       include 'COMMON.MAP'
1581       include 'COMMON.IOUNITS'
1582       character*3 angid(4) /'THE','PHI','ALP','OME'/
1583       character*80 mapcard,ucase
1584       do imap=1,nmap
1585         read (inp,'(a)') mapcard
1586         mapcard=ucase(mapcard)
1587         if (index(mapcard,'PHI').gt.0) then
1588           kang(imap)=1
1589         else if (index(mapcard,'THE').gt.0) then
1590           kang(imap)=2
1591         else if (index(mapcard,'ALP').gt.0) then
1592           kang(imap)=3
1593         else if (index(mapcard,'OME').gt.0) then
1594           kang(imap)=4
1595         else
1596           write(iout,'(a)')'Error - illegal variable spec in MAP card.'
1597           stop 'Error - illegal variable spec in MAP card.'
1598         endif
1599         call readi (mapcard,'RES1',res1(imap),0)
1600         call readi (mapcard,'RES2',res2(imap),0)
1601         if (res1(imap).eq.0) then
1602           res1(imap)=res2(imap)
1603         else if (res2(imap).eq.0) then
1604           res2(imap)=res1(imap)
1605         endif
1606         if(res1(imap)*res2(imap).eq.0 .or. res1(imap).gt.res2(imap))then
1607           write (iout,'(a)')
1608      &    'Error - illegal definition of variable group in MAP.'
1609           stop 'Error - illegal definition of variable group in MAP.'
1610         endif
1611         call reada(mapcard,'FROM',ang_from(imap),0.0D0)
1612         call reada(mapcard,'TO',ang_to(imap),0.0D0)
1613         call readi(mapcard,'NSTEP',nstep(imap),0)
1614         if (ang_from(imap).eq.ang_to(imap) .or. nstep(imap).eq.0) then
1615           write (iout,'(a)')
1616      &     'Illegal boundary and/or step size specification in MAP.'
1617           stop 'Illegal boundary and/or step size specification in MAP.'
1618         endif
1619       enddo ! imap
1620       return
1621       end
1622 c----------------------------------------------------------------------------
1623 csa      subroutine csaread
1624 csa      implicit real*8 (a-h,o-z)
1625 csa      include 'DIMENSIONS'
1626 csa      include 'COMMON.IOUNITS'
1627 csa      include 'COMMON.GEO'
1628 csa      include 'COMMON.CSA'
1629 csa      include 'COMMON.BANK'
1630 csa      include 'COMMON.CONTROL'
1631 csa      character*80 ucase
1632 csa      character*620 mcmcard
1633 csa      call card_concat(mcmcard)
1634 csa
1635 csa      call readi(mcmcard,'NCONF',nconf,50)
1636 csa      call readi(mcmcard,'NADD',nadd,0)
1637 csa      call readi(mcmcard,'JSTART',jstart,1)
1638 csa      call readi(mcmcard,'JEND',jend,1)
1639 csa      call readi(mcmcard,'NSTMAX',nstmax,500000)
1640 csa      call readi(mcmcard,'N0',n0,1)
1641 csa      call readi(mcmcard,'N1',n1,6)
1642 csa      call readi(mcmcard,'N2',n2,4)
1643 csa      call readi(mcmcard,'N3',n3,0)
1644 csa      call readi(mcmcard,'N4',n4,0)
1645 csa      call readi(mcmcard,'N5',n5,0)
1646 csa      call readi(mcmcard,'N6',n6,10)
1647 csa      call readi(mcmcard,'N7',n7,0)
1648 csa      call readi(mcmcard,'N8',n8,0)
1649 csa      call readi(mcmcard,'N9',n9,0)
1650 csa      call readi(mcmcard,'N14',n14,0)
1651 csa      call readi(mcmcard,'N15',n15,0)
1652 csa      call readi(mcmcard,'N16',n16,0)
1653 csa      call readi(mcmcard,'N17',n17,0)
1654 csa      call readi(mcmcard,'N18',n18,0)
1655 csa
1656 csa      vdisulf=(index(mcmcard,'DYNSS').gt.0)
1657 csa
1658 csa      call readi(mcmcard,'NDIFF',ndiff,2)
1659 csa      call reada(mcmcard,'DIFFCUT',diffcut,0.0d0)
1660 csa      call readi(mcmcard,'IS1',is1,1)
1661 csa      call readi(mcmcard,'IS2',is2,8)
1662 csa      call readi(mcmcard,'NRAN0',nran0,4)
1663 csa      call readi(mcmcard,'NRAN1',nran1,2)
1664 csa      call readi(mcmcard,'IRR',irr,1)
1665 csa      call readi(mcmcard,'NSEED',nseed,20)
1666 csa      call readi(mcmcard,'NTOTAL',ntotal,10000)
1667 csa      call reada(mcmcard,'CUT1',cut1,2.0d0)
1668 csa      call reada(mcmcard,'CUT2',cut2,5.0d0)
1669 csa      call reada(mcmcard,'ESTOP',estop,-3000.0d0)
1670 csa      call readi(mcmcard,'ICMAX',icmax,3)
1671 csa      call readi(mcmcard,'IRESTART',irestart,0)
1672 csac!bankt      call readi(mcmcard,'NBANKTM',ntbankm,0)
1673 csa      ntbankm=0
1674 csac!bankt
1675 csa      call reada(mcmcard,'DELE',dele,20.0d0)
1676 csa      call reada(mcmcard,'DIFCUT',difcut,720.0d0)
1677 csa      call readi(mcmcard,'IREF',iref,0)
1678 csa      call reada(mcmcard,'RMSCUT',rmscut,4.0d0)
1679 csa      call reada(mcmcard,'PNCCUT',pnccut,0.5d0)
1680 csa      call readi(mcmcard,'NCONF_IN',nconf_in,0)
1681 csa      call reada(mcmcard,'RDIH_BIAS',rdih_bias,0.5d0)
1682 csa      write (iout,*) "NCONF_IN",nconf_in
1683 csa      return
1684 csa      end
1685 c----------------------------------------------------------------------------
1686 cfmc      subroutine mcmfread
1687 cfmc      implicit real*8 (a-h,o-z)
1688 cfmc      include 'DIMENSIONS'
1689 cfmc      include 'COMMON.MCMF'
1690 cfmc      include 'COMMON.IOUNITS'
1691 cfmc      include 'COMMON.GEO'
1692 cfmc      character*80 ucase
1693 cfmc      character*620 mcmcard
1694 cfmc      call card_concat(mcmcard)
1695 cfmc
1696 cfmc      call readi(mcmcard,'MAXRANT',maxrant,1000)
1697 cfmc      write(iout,*)'MAXRANT=',maxrant
1698 cfmc      call readi(mcmcard,'MAXFAM',maxfam,maxfam_p)
1699 cfmc      write(iout,*)'MAXFAM=',maxfam
1700 cfmc      call readi(mcmcard,'NNET1',nnet1,5)
1701 cfmc      write(iout,*)'NNET1=',nnet1
1702 cfmc      call readi(mcmcard,'NNET2',nnet2,4)
1703 cfmc      write(iout,*)'NNET2=',nnet2
1704 cfmc      call readi(mcmcard,'NNET3',nnet3,4)
1705 cfmc      write(iout,*)'NNET3=',nnet3
1706 cfmc      call readi(mcmcard,'ILASTT',ilastt,0)
1707 cfmc      write(iout,*)'ILASTT=',ilastt
1708 cfmc      call readi(mcmcard,'MAXSTR',maxstr,maxstr_mcmf)
1709 cfmc      write(iout,*)'MAXSTR=',maxstr
1710 cfmc      maxstr_f=maxstr/maxfam
1711 cfmc      write(iout,*)'MAXSTR_F=',maxstr_f
1712 cfmc      call readi(mcmcard,'NMCMF',nmcmf,10)
1713 cfmc      write(iout,*)'NMCMF=',nmcmf
1714 cfmc      call readi(mcmcard,'IFOCUS',ifocus,nmcmf)
1715 cfmc      write(iout,*)'IFOCUS=',ifocus
1716 cfmc      call readi(mcmcard,'NLOCMCMF',nlocmcmf,1000)
1717 cfmc      write(iout,*)'NLOCMCMF=',nlocmcmf
1718 cfmc      call readi(mcmcard,'INTPRT',intprt,1000)
1719 cfmc      write(iout,*)'INTPRT=',intprt
1720 cfmc      call readi(mcmcard,'IPRT',iprt,100)
1721 cfmc      write(iout,*)'IPRT=',iprt
1722 cfmc      call readi(mcmcard,'IMAXTR',imaxtr,100)
1723 cfmc      write(iout,*)'IMAXTR=',imaxtr
1724 cfmc      call readi(mcmcard,'MAXEVEN',maxeven,1000)
1725 cfmc      write(iout,*)'MAXEVEN=',maxeven
1726 cfmc      call readi(mcmcard,'MAXEVEN1',maxeven1,3)
1727 cfmc      write(iout,*)'MAXEVEN1=',maxeven1
1728 cfmc      call readi(mcmcard,'INIMIN',inimin,200)
1729 cfmc      write(iout,*)'INIMIN=',inimin
1730 cfmc      call readi(mcmcard,'NSTEPMCMF',nstepmcmf,10)
1731 cfmc      write(iout,*)'NSTEPMCMF=',nstepmcmf
1732 cfmc      call readi(mcmcard,'NTHREAD',nthread,5)
1733 cfmc      write(iout,*)'NTHREAD=',nthread
1734 cfmc      call readi(mcmcard,'MAXSTEPMCMF',maxstepmcmf,2500)
1735 cfmc      write(iout,*)'MAXSTEPMCMF=',maxstepmcmf
1736 cfmc      call readi(mcmcard,'MAXPERT',maxpert,9)
1737 cfmc      write(iout,*)'MAXPERT=',maxpert
1738 cfmc      call readi(mcmcard,'IRMSD',irmsd,1)
1739 cfmc      write(iout,*)'IRMSD=',irmsd
1740 cfmc      call reada(mcmcard,'DENEMIN',denemin,0.01D0)
1741 cfmc      write(iout,*)'DENEMIN=',denemin
1742 cfmc      call reada(mcmcard,'RCUT1S',rcut1s,3.5D0)
1743 cfmc      write(iout,*)'RCUT1S=',rcut1s
1744 cfmc      call reada(mcmcard,'RCUT1E',rcut1e,2.0D0)
1745 cfmc      write(iout,*)'RCUT1E=',rcut1e
1746 cfmc      call reada(mcmcard,'RCUT2S',rcut2s,0.5D0)
1747 cfmc      write(iout,*)'RCUT2S=',rcut2s
1748 cfmc      call reada(mcmcard,'RCUT2E',rcut2e,0.1D0)
1749 cfmc      write(iout,*)'RCUT2E=',rcut2e
1750 cfmc      call reada(mcmcard,'DPERT1',d_pert1,180.0D0)
1751 cfmc      write(iout,*)'DPERT1=',d_pert1
1752 cfmc      call reada(mcmcard,'DPERT1A',d_pert1a,180.0D0)
1753 cfmc      write(iout,*)'DPERT1A=',d_pert1a
1754 cfmc      call reada(mcmcard,'DPERT2',d_pert2,90.0D0)
1755 cfmc      write(iout,*)'DPERT2=',d_pert2
1756 cfmc      call reada(mcmcard,'DPERT2A',d_pert2a,45.0D0)
1757 cfmc      write(iout,*)'DPERT2A=',d_pert2a
1758 cfmc      call reada(mcmcard,'DPERT2B',d_pert2b,90.0D0)
1759 cfmc      write(iout,*)'DPERT2B=',d_pert2b
1760 cfmc      call reada(mcmcard,'DPERT2C',d_pert2c,60.0D0)
1761 cfmc      write(iout,*)'DPERT2C=',d_pert2c
1762 cfmc      d_pert1=deg2rad*d_pert1
1763 cfmc      d_pert1a=deg2rad*d_pert1a
1764 cfmc      d_pert2=deg2rad*d_pert2
1765 cfmc      d_pert2a=deg2rad*d_pert2a
1766 cfmc      d_pert2b=deg2rad*d_pert2b
1767 cfmc      d_pert2c=deg2rad*d_pert2c
1768 cfmc      call reada(mcmcard,'KT_MCMF1',kt_mcmf1,1.0D0)
1769 cfmc      write(iout,*)'KT_MCMF1=',kt_mcmf1
1770 cfmc      call reada(mcmcard,'KT_MCMF2',kt_mcmf2,1.0D0)
1771 cfmc      write(iout,*)'KT_MCMF2=',kt_mcmf2
1772 cfmc      call reada(mcmcard,'DKT_MCMF1',dkt_mcmf1,10.0D0)
1773 cfmc      write(iout,*)'DKT_MCMF1=',dkt_mcmf1
1774 cfmc      call reada(mcmcard,'DKT_MCMF2',dkt_mcmf2,1.0D0)
1775 cfmc      write(iout,*)'DKT_MCMF2=',dkt_mcmf2
1776 cfmc      call reada(mcmcard,'RCUTINI',rcutini,3.5D0)
1777 cfmc      write(iout,*)'RCUTINI=',rcutini
1778 cfmc      call reada(mcmcard,'GRAT',grat,0.5D0)
1779 cfmc      write(iout,*)'GRAT=',grat
1780 cfmc      call reada(mcmcard,'BIAS_MCMF',bias_mcmf,0.0D0)
1781 cfmc      write(iout,*)'BIAS_MCMF=',bias_mcmf
1782 cfmc
1783 cfmc      return
1784 cfmc      end
1785 c----------------------------------------------------------------------------
1786       subroutine mcmread
1787       implicit real*8 (a-h,o-z)
1788       include 'DIMENSIONS'
1789       include 'COMMON.MCM'
1790       include 'COMMON.MCE'
1791       include 'COMMON.IOUNITS'
1792       character*80 ucase
1793       character*320 mcmcard
1794       call card_concat(mcmcard)
1795       call readi(mcmcard,'MAXACC',maxacc,100)
1796       call readi(mcmcard,'MAX_MCM_IT',max_mcm_it,10000)
1797       call readi(mcmcard,'MAXTRIAL',maxtrial,100)
1798       call readi(mcmcard,'MAXTRIAL_ITER',maxtrial_iter,1000)
1799       call readi(mcmcard,'MAXREPM',maxrepm,200)
1800       call reada(mcmcard,'RANFRACT',RanFract,0.5D0)
1801       call reada(mcmcard,'POOL_FRACT',pool_fraction,0.01D0)
1802       call reada(mcmcard,'OVERLAP',overlap_cut,1.0D3)
1803       call reada(mcmcard,'E_UP',e_up,5.0D0)
1804       call reada(mcmcard,'DELTE',delte,0.1D0)
1805       call readi(mcmcard,'NSWEEP',nsweep,5)
1806       call readi(mcmcard,'NSTEPH',nsteph,0)
1807       call readi(mcmcard,'NSTEPC',nstepc,0)
1808       call reada(mcmcard,'TMIN',tmin,298.0D0)
1809       call reada(mcmcard,'TMAX',tmax,298.0D0)
1810       call readi(mcmcard,'NWINDOW',nwindow,0)
1811       call readi(mcmcard,'PRINT_MC',print_mc,0)
1812       print_stat=(index(mcmcard,'NO_PRINT_STAT').le.0)
1813       print_int=(index(mcmcard,'NO_PRINT_INT').le.0)
1814       ent_read=(index(mcmcard,'ENT_READ').gt.0)
1815       call readi(mcmcard,'SAVE_FREQ',save_frequency,1000)
1816       call readi(mcmcard,'MESSAGE_FREQ',message_frequency,1000)
1817       call readi(mcmcard,'POOL_READ_FREQ',pool_read_freq,5000)
1818       call readi(mcmcard,'POOL_SAVE_FREQ',pool_save_freq,1000)
1819       call readi(mcmcard,'PRINT_FREQ',print_freq,1000)
1820       if (nwindow.gt.0) then
1821         read (inp,*) (winstart(i),winend(i),i=1,nwindow)
1822         do i=1,nwindow
1823           winlen(i)=winend(i)-winstart(i)+1
1824         enddo
1825       endif
1826       if (tmax.lt.tmin) tmax=tmin
1827       if (tmax.eq.tmin) then
1828         nstepc=0
1829         nsteph=0
1830       endif
1831       if (nstepc.gt.0 .and. nsteph.gt.0) then
1832         tsteph=(tmax/tmin)**(1.0D0/(nsteph+0.0D0))
1833         tstepc=(tmax/tmin)**(1.0D0/(nstepc+0.0D0))
1834       endif
1835 C Probabilities of different move types
1836       sumpro_type(0)=0.0D0
1837       call reada(mcmcard,'MULTI_BOND',sumpro_type(1),1.0d0)
1838       call reada(mcmcard,'ONE_ANGLE' ,sumpro_type(2),2.0d0)
1839       sumpro_type(2)=sumpro_type(1)+sumpro_type(2)
1840       call reada(mcmcard,'THETA'     ,sumpro_type(3),0.0d0)
1841       sumpro_type(3)=sumpro_type(2)+sumpro_type(3)
1842       call reada(mcmcard,'SIDE_CHAIN',sumpro_type(4),0.5d0)
1843       sumpro_type(4)=sumpro_type(3)+sumpro_type(4)
1844       do i=1,MaxMoveType
1845         print *,'i',i,' sumprotype',sumpro_type(i)
1846         sumpro_type(i)=sumpro_type(i)/sumpro_type(MaxMoveType)
1847         print *,'i',i,' sumprotype',sumpro_type(i)
1848       enddo
1849       return
1850       end
1851 c----------------------------------------------------------------------------
1852       subroutine read_minim
1853       implicit real*8 (a-h,o-z)
1854       include 'DIMENSIONS'
1855       include 'COMMON.MINIM'
1856       include 'COMMON.IOUNITS'
1857       character*80 ucase
1858       character*320 minimcard
1859       call card_concat(minimcard)
1860       call readi(minimcard,'MAXMIN',maxmin,2000)
1861       call readi(minimcard,'MAXFUN',maxfun,5000)
1862       call readi(minimcard,'MINMIN',minmin,maxmin)
1863       call readi(minimcard,'MINFUN',minfun,maxmin)
1864       call reada(minimcard,'TOLF',tolf,1.0D-2)
1865       call reada(minimcard,'RTOLF',rtolf,1.0D-4)
1866       print_min_stat=min0(index(minimcard,'PRINT_MIN_STAT'),1)
1867       print_min_res=min0(index(minimcard,'PRINT_MIN_RES'),1)
1868       print_min_ini=min0(index(minimcard,'PRINT_MIN_INI'),1)
1869       write (iout,'(/80(1h*)/20x,a/80(1h*))')
1870      &         'Options in energy minimization:'
1871       write (iout,'(4(a,i5),a,1pe14.5,a,1pe14.5)')
1872      & 'MaxMin:',MaxMin,' MaxFun:',MaxFun,
1873      & 'MinMin:',MinMin,' MinFun:',MinFun,
1874      & ' TolF:',TolF,' RTolF:',RTolF
1875       return
1876       end
1877 c----------------------------------------------------------------------------
1878       subroutine read_angles(kanal,*)
1879       implicit real*8 (a-h,o-z)
1880       include 'DIMENSIONS'
1881       include 'COMMON.GEO'
1882       include 'COMMON.VAR'
1883       include 'COMMON.CHAIN'
1884       include 'COMMON.IOUNITS'
1885       include 'COMMON.CONTROL'
1886 c Read angles from input
1887 c
1888        read (kanal,*,err=10,end=10) (theta(i),i=3,nres)
1889        read (kanal,*,err=10,end=10) (phi(i),i=4,nres)
1890        read (kanal,*,err=10,end=10) (alph(i),i=2,nres-1)
1891        read (kanal,*,err=10,end=10) (omeg(i),i=2,nres-1)
1892
1893        do i=1,nres
1894 c 9/7/01 avoid 180 deg valence angle
1895         if (theta(i).gt.179.99d0) theta(i)=179.99d0
1896 c
1897         theta(i)=deg2rad*theta(i)
1898         phi(i)=deg2rad*phi(i)
1899         alph(i)=deg2rad*alph(i)
1900         omeg(i)=deg2rad*omeg(i)
1901        enddo
1902       return
1903    10 return1
1904       end
1905 c----------------------------------------------------------------------------
1906       subroutine reada(rekord,lancuch,wartosc,default)
1907       implicit none
1908       character*(*) rekord,lancuch
1909       double precision wartosc,default
1910       integer ilen,iread
1911       external ilen
1912       iread=index(rekord,lancuch)
1913       if (iread.eq.0) then
1914         wartosc=default
1915         return
1916       endif
1917       iread=iread+ilen(lancuch)+1
1918       read (rekord(iread:),*,err=10,end=10) wartosc
1919       return
1920   10  wartosc=default
1921       return
1922       end
1923 c----------------------------------------------------------------------------
1924       subroutine readi(rekord,lancuch,wartosc,default)
1925       implicit none
1926       character*(*) rekord,lancuch
1927       integer wartosc,default
1928       integer ilen,iread
1929       external ilen
1930       iread=index(rekord,lancuch)
1931       if (iread.eq.0) then
1932         wartosc=default
1933         return
1934       endif
1935       iread=iread+ilen(lancuch)+1
1936       read (rekord(iread:),*,err=10,end=10) wartosc
1937       return
1938   10  wartosc=default
1939       return
1940       end
1941 c----------------------------------------------------------------------------
1942       subroutine multreadi(rekord,lancuch,tablica,dim,default)
1943       implicit none
1944       integer dim,i
1945       integer tablica(dim),default
1946       character*(*) rekord,lancuch
1947       character*80 aux
1948       integer ilen,iread
1949       external ilen
1950       do i=1,dim
1951         tablica(i)=default
1952       enddo
1953       iread=index(rekord,lancuch(:ilen(lancuch))//"=")
1954       if (iread.eq.0) return
1955       iread=iread+ilen(lancuch)+1
1956       read (rekord(iread:),*,end=10,err=10) (tablica(i),i=1,dim)
1957    10 return
1958       end
1959 c----------------------------------------------------------------------------
1960       subroutine multreada(rekord,lancuch,tablica,dim,default)
1961       implicit none
1962       integer dim,i
1963       double precision tablica(dim),default
1964       character*(*) rekord,lancuch
1965       character*80 aux
1966       integer ilen,iread
1967       external ilen
1968       do i=1,dim
1969         tablica(i)=default
1970       enddo
1971       iread=index(rekord,lancuch(:ilen(lancuch))//"=")
1972       if (iread.eq.0) return
1973       iread=iread+ilen(lancuch)+1
1974       read (rekord(iread:),*,end=10,err=10) (tablica(i),i=1,dim)
1975    10 return
1976       end
1977 c----------------------------------------------------------------------------
1978       subroutine openunits
1979       implicit real*8 (a-h,o-z)
1980       include 'DIMENSIONS'
1981 #ifdef MPI
1982       include 'mpif.h'
1983       character*16 form,nodename
1984       integer nodelen
1985 #endif
1986       include 'COMMON.SETUP'
1987       include 'COMMON.IOUNITS'
1988       include 'COMMON.MD'
1989       include 'COMMON.CONTROL'
1990       integer lenpre,lenpot,ilen,lentmp
1991       external ilen
1992       character*3 out1file_text,ucase
1993       character*3 ll
1994       external ucase
1995 c      print *,"Processor",myrank,"fg_rank",fg_rank," entered openunits"
1996       call getenv_loc("PREFIX",prefix)
1997       pref_orig = prefix
1998       call getenv_loc("POT",pot)
1999       call getenv_loc("DIRTMP",tmpdir)
2000       call getenv_loc("CURDIR",curdir)
2001       call getenv_loc("OUT1FILE",out1file_text)
2002 c      print *,"Processor",myrank,"fg_rank",fg_rank," did GETENV"
2003       out1file_text=ucase(out1file_text)
2004       if (out1file_text(1:1).eq."Y") then
2005         out1file=.true.
2006       else
2007         out1file=fg_rank.gt.0
2008       endif
2009       lenpre=ilen(prefix)
2010       lenpot=ilen(pot)
2011       lentmp=ilen(tmpdir)
2012       if (lentmp.gt.0) then
2013           write (*,'(80(1h!))')
2014           write (*,'(a,19x,a,19x,a)') "!","  A T T E N T I O N  ","!"
2015           write (*,'(80(1h!))')
2016           write (*,*)"All output files will be on node /tmp directory."
2017 #ifdef MPI
2018         call  MPI_GET_PROCESSOR_NAME( nodename, nodelen, IERROR )
2019         if (me.eq.king) then
2020           write (*,*) "The master node is ",nodename
2021         else if (fg_rank.eq.0) then
2022           write (*,*) "I am the CG slave node ",nodename
2023         else
2024           write (*,*) "I am the FG slave node ",nodename
2025         endif
2026 #endif
2027         PREFIX = tmpdir(:lentmp)//'/'//prefix(:lenpre)
2028         lenpre = lentmp+lenpre+1
2029       endif
2030       entname=prefix(:lenpre)//'_'//pot(:lenpot)//'.entr'
2031 C Get the names and open the input files
2032 #if defined(WINIFL) || defined(WINPGI)
2033       open(1,file=pref_orig(:ilen(pref_orig))//
2034      &  '.inp',status='old',readonly,shared)
2035        open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
2036 C      open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
2037 C Get parameter filenames and open the parameter files.
2038       call getenv_loc('BONDPAR',bondname)
2039       open (ibond,file=bondname,status='old',readonly,shared)
2040       call getenv_loc('THETPAR',thetname)
2041       open (ithep,file=thetname,status='old',readonly,shared)
2042 #ifndef CRYST_THETA
2043       call getenv_loc('THETPARPDB',thetname_pdb)
2044       open (ithep_pdb,file=thetname_pdb,status='old',readonly,shared)
2045 #endif
2046       call getenv_loc('ROTPAR',rotname)
2047       open (irotam,file=rotname,status='old',readonly,shared)
2048 #ifndef CRYST_SC
2049       call getenv_loc('ROTPARPDB',rotname_pdb)
2050       open (irotam_pdb,file=rotname_pdb,status='old',readonly,shared)
2051 #endif
2052       call getenv_loc('TORPAR',torname)
2053       open (itorp,file=torname,status='old',readonly,shared)
2054       call getenv_loc('TORDPAR',tordname)
2055       open (itordp,file=tordname,status='old',readonly,shared)
2056       call getenv_loc('FOURIER',fouriername)
2057       open (ifourier,file=fouriername,status='old',readonly,shared)
2058       call getenv_loc('ELEPAR',elename)
2059       open (ielep,file=elename,status='old',readonly,shared)
2060       call getenv_loc('SIDEPAR',sidename)
2061       open (isidep,file=sidename,status='old',readonly,shared)
2062 #elif (defined CRAY) || (defined AIX)
2063       open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
2064      &  action='read')
2065 c      print *,"Processor",myrank," opened file 1"
2066       open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
2067 c      print *,"Processor",myrank," opened file 9"
2068 C      open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
2069 C Get parameter filenames and open the parameter files.
2070       call getenv_loc('BONDPAR',bondname)
2071       open (ibond,file=bondname,status='old',action='read')
2072 c      print *,"Processor",myrank," opened file IBOND"
2073       call getenv_loc('THETPAR',thetname)
2074       open (ithep,file=thetname,status='old',action='read')
2075 c      print *,"Processor",myrank," opened file ITHEP"
2076 #ifndef CRYST_THETA
2077       call getenv_loc('THETPARPDB',thetname_pdb)
2078       open (ithep_pdb,file=thetname_pdb,status='old',action='read')
2079 #endif
2080       call getenv_loc('ROTPAR',rotname)
2081       open (irotam,file=rotname,status='old',action='read')
2082 c      print *,"Processor",myrank," opened file IROTAM"
2083 #ifndef CRYST_SC
2084       call getenv_loc('ROTPARPDB',rotname_pdb)
2085       open (irotam_pdb,file=rotname_pdb,status='old',action='read')
2086 #endif
2087       call getenv_loc('TORPAR',torname)
2088       open (itorp,file=torname,status='old',action='read')
2089 c      print *,"Processor",myrank," opened file ITORP"
2090       call getenv_loc('TORDPAR',tordname)
2091       open (itordp,file=tordname,status='old',action='read')
2092 c      print *,"Processor",myrank," opened file ITORDP"
2093       call getenv_loc('SCCORPAR',sccorname)
2094       open (isccor,file=sccorname,status='old',action='read')
2095 c      print *,"Processor",myrank," opened file ISCCOR"
2096       call getenv_loc('FOURIER',fouriername)
2097       open (ifourier,file=fouriername,status='old',action='read')
2098 c      print *,"Processor",myrank," opened file IFOURIER"
2099       call getenv_loc('ELEPAR',elename)
2100       open (ielep,file=elename,status='old',action='read')
2101 c      print *,"Processor",myrank," opened file IELEP"
2102       call getenv_loc('SIDEPAR',sidename)
2103       open (isidep,file=sidename,status='old',action='read')
2104 c      print *,"Processor",myrank," opened file ISIDEP"
2105 c      print *,"Processor",myrank," opened parameter files"
2106 #elif (defined G77)
2107       open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old')
2108       open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
2109 C      open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
2110 C Get parameter filenames and open the parameter files.
2111       call getenv_loc('BONDPAR',bondname)
2112       open (ibond,file=bondname,status='old')
2113       call getenv_loc('THETPAR',thetname)
2114       open (ithep,file=thetname,status='old')
2115 #ifndef CRYST_THETA
2116       call getenv_loc('THETPARPDB',thetname_pdb)
2117       open (ithep_pdb,file=thetname_pdb,status='old')
2118 #endif
2119       call getenv_loc('ROTPAR',rotname)
2120       open (irotam,file=rotname,status='old')
2121 #ifndef CRYST_SC
2122       call getenv_loc('ROTPARPDB',rotname_pdb)
2123       open (irotam_pdb,file=rotname_pdb,status='old')
2124 #endif
2125       call getenv_loc('TORPAR',torname)
2126       open (itorp,file=torname,status='old')
2127       call getenv_loc('TORDPAR',tordname)
2128       open (itordp,file=tordname,status='old')
2129       call getenv_loc('SCCORPAR',sccorname)
2130       open (isccor,file=sccorname,status='old')
2131       call getenv_loc('FOURIER',fouriername)
2132       open (ifourier,file=fouriername,status='old')
2133       call getenv_loc('ELEPAR',elename)
2134       open (ielep,file=elename,status='old')
2135       call getenv_loc('SIDEPAR',sidename)
2136       open (isidep,file=sidename,status='old')
2137 #else
2138       open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
2139      &action='read')
2140        open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
2141 C      open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
2142 C Get parameter filenames and open the parameter files.
2143       call getenv_loc('BONDPAR',bondname)
2144       open (ibond,file=bondname,status='old',action='read')
2145       call getenv_loc('THETPAR',thetname)
2146       open (ithep,file=thetname,status='old',action='read')
2147 #ifndef CRYST_THETA
2148       call getenv_loc('THETPARPDB',thetname_pdb)
2149       print *,"thetname_pdb ",thetname_pdb
2150       open (ithep_pdb,file=thetname_pdb,status='old',action='read')
2151       print *,ithep_pdb," opened"
2152 #endif
2153       call getenv_loc('ROTPAR',rotname)
2154       open (irotam,file=rotname,status='old',action='read')
2155 #ifndef CRYST_SC
2156       call getenv_loc('ROTPARPDB',rotname_pdb)
2157       open (irotam_pdb,file=rotname_pdb,status='old',action='read')
2158 #endif
2159       call getenv_loc('TORPAR',torname)
2160       open (itorp,file=torname,status='old',action='read')
2161       call getenv_loc('TORDPAR',tordname)
2162       open (itordp,file=tordname,status='old',action='read')
2163       call getenv_loc('SCCORPAR',sccorname)
2164       open (isccor,file=sccorname,status='old',action='read')
2165       call getenv_loc('FOURIER',fouriername)
2166       open (ifourier,file=fouriername,status='old',action='read')
2167       call getenv_loc('ELEPAR',elename)
2168       open (ielep,file=elename,status='old',action='read')
2169       call getenv_loc('SIDEPAR',sidename)
2170       open (isidep,file=sidename,status='old',action='read')
2171 #endif
2172 #ifndef OLDSCP
2173 C
2174 C 8/9/01 In the newest version SCp interaction constants are read from a file
2175 C Use -DOLDSCP to use hard-coded constants instead.
2176 C
2177       call getenv_loc('SCPPAR',scpname)
2178 #if defined(WINIFL) || defined(WINPGI)
2179       open (iscpp,file=scpname,status='old',readonly,shared)
2180 #elif (defined CRAY)  || (defined AIX)
2181       open (iscpp,file=scpname,status='old',action='read')
2182 #elif (defined G77)
2183       open (iscpp,file=scpname,status='old')
2184 #else
2185       open (iscpp,file=scpname,status='old',action='read')
2186 #endif
2187 #endif
2188       call getenv_loc('PATTERN',patname)
2189 #if defined(WINIFL) || defined(WINPGI)
2190       open (icbase,file=patname,status='old',readonly,shared)
2191 #elif (defined CRAY)  || (defined AIX)
2192       open (icbase,file=patname,status='old',action='read')
2193 #elif (defined G77)
2194       open (icbase,file=patname,status='old')
2195 #else
2196       open (icbase,file=patname,status='old',action='read')
2197 #endif
2198 #ifdef MPI
2199 C Open output file only for CG processes
2200 c      print *,"Processor",myrank," fg_rank",fg_rank
2201       if (fg_rank.eq.0) then
2202
2203       if (nodes.eq.1) then
2204         npos=3
2205       else
2206         npos = dlog10(dfloat(nodes-1))+1
2207       endif
2208       if (npos.lt.3) npos=3
2209       write (liczba,'(i1)') npos
2210       form = '(bz,i'//liczba(:ilen(liczba))//'.'//liczba(:ilen(liczba))
2211      &  //')'
2212       write (liczba,form) me
2213       outname=prefix(:lenpre)//'.out_'//pot(:lenpot)//
2214      &  liczba(:ilen(liczba))
2215       intname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba(:ilen(liczba))
2216      &  //'.int'
2217       pdbname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba(:ilen(liczba))
2218      &  //'.pdb'
2219       mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//
2220      &  liczba(:ilen(liczba))//'.mol2'
2221       statname=prefix(:lenpre)//'_'//pot(:lenpot)//
2222      &  liczba(:ilen(liczba))//'.stat'
2223       if (lentmp.gt.0)
2224      &  call copy_to_tmp(pref_orig(:ilen(pref_orig))//'_'//pot(:lenpot)
2225      &      //liczba(:ilen(liczba))//'.stat')
2226       rest2name=prefix(:ilen(prefix))//"_"//liczba(:ilen(liczba))
2227      &  //'.rst'
2228       if(usampl) then
2229           qname=prefix(:lenpre)//'_'//pot(:lenpot)//
2230      & liczba(:ilen(liczba))//'.const'
2231       endif
2232
2233       endif
2234 #else
2235       outname=prefix(:lenpre)//'.out_'//pot(:lenpot)
2236       intname=prefix(:lenpre)//'_'//pot(:lenpot)//'.int'
2237       pdbname=prefix(:lenpre)//'_'//pot(:lenpot)//'.pdb'
2238       mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//'.mol2'
2239       statname=prefix(:lenpre)//'_'//pot(:lenpot)//'.stat'
2240       if (lentmp.gt.0)
2241      &  call copy_to_tmp(pref_orig(:ilen(pref_orig))//'_'//pot(:lenpot)
2242      &    //'.stat')
2243       rest2name=prefix(:ilen(prefix))//'.rst'
2244       if(usampl) then
2245          qname=prefix(:lenpre)//'_'//pot(:lenpot)//'.const'
2246       endif
2247 #endif
2248 #if defined(AIX) || defined(PGI)
2249       if (me.eq.king .or. .not. out1file)
2250      &   open(iout,file=outname,status='unknown')
2251 c#define DEBUG
2252 #ifdef DEBUG
2253       if (fg_rank.gt.0) then
2254         write (liczba,'(i3.3)') myrank/nfgtasks
2255         write (ll,'(bz,i3.3)') fg_rank
2256         open(iout,file="debug"//liczba(:ilen(liczba))//"."//ll,
2257      &   status='unknown')
2258       endif
2259 #endif
2260 c#undef DEBUG
2261       if(me.eq.king) then
2262        open(igeom,file=intname,status='unknown',position='append')
2263        open(ipdb,file=pdbname,status='unknown')
2264        open(imol2,file=mol2name,status='unknown')
2265        open(istat,file=statname,status='unknown',position='append')
2266       else
2267 c1out       open(iout,file=outname,status='unknown')
2268       endif
2269 #else
2270       if (me.eq.king .or. .not.out1file)
2271      &    open(iout,file=outname,status='unknown')
2272 c#define DEBUG
2273 #ifdef DEBUG
2274       if (fg_rank.gt.0) then
2275         print "Processor",fg_rank," opening output file"
2276         write (liczba,'(i3.3)') myrank/nfgtasks
2277         write (ll,'(bz,i3.3)') fg_rank
2278         open(iout,file="debug"//liczba(:ilen(liczba))//"."//ll,
2279      &   status='unknown')
2280       endif
2281 #endif
2282 c#undef DEBUG
2283       if(me.eq.king) then
2284        open(igeom,file=intname,status='unknown',access='append')
2285        open(ipdb,file=pdbname,status='unknown')
2286        open(imol2,file=mol2name,status='unknown')
2287        open(istat,file=statname,status='unknown',access='append')
2288       else
2289 c1out       open(iout,file=outname,status='unknown')
2290       endif
2291 #endif
2292 csa      csa_rbank=prefix(:lenpre)//'.CSA.rbank'
2293 csa      csa_seed=prefix(:lenpre)//'.CSA.seed'
2294 csa      csa_history=prefix(:lenpre)//'.CSA.history'
2295 csa      csa_bank=prefix(:lenpre)//'.CSA.bank'
2296 csa      csa_bank1=prefix(:lenpre)//'.CSA.bank1'
2297 csa      csa_alpha=prefix(:lenpre)//'.CSA.alpha'
2298 csa      csa_alpha1=prefix(:lenpre)//'.CSA.alpha1'
2299 csac!bankt      csa_bankt=prefix(:lenpre)//'.CSA.bankt'
2300 csa      csa_int=prefix(:lenpre)//'.int'
2301 csa      csa_bank_reminimized=prefix(:lenpre)//'.CSA.bank_reminimized'
2302 csa      csa_native_int=prefix(:lenpre)//'.CSA.native.int'
2303 csa      csa_in=prefix(:lenpre)//'.CSA.in'
2304 c      print *,"Processor",myrank,"fg_rank",fg_rank," opened files"
2305 C Write file names
2306       if (me.eq.king)then
2307       write (iout,'(80(1h-))')
2308       write (iout,'(30x,a)') "FILE ASSIGNMENT"
2309       write (iout,'(80(1h-))')
2310       write (iout,*) "Input file                      : ",
2311      &  pref_orig(:ilen(pref_orig))//'.inp'
2312       write (iout,*) "Output file                     : ",
2313      &  outname(:ilen(outname))
2314       write (iout,*)
2315       write (iout,*) "Sidechain potential file        : ",
2316      &  sidename(:ilen(sidename))
2317 #ifndef OLDSCP
2318       write (iout,*) "SCp potential file              : ",
2319      &  scpname(:ilen(scpname))
2320 #endif
2321       write (iout,*) "Electrostatic potential file    : ",
2322      &  elename(:ilen(elename))
2323       write (iout,*) "Cumulant coefficient file       : ",
2324      &  fouriername(:ilen(fouriername))
2325       write (iout,*) "Torsional parameter file        : ",
2326      &  torname(:ilen(torname))
2327       write (iout,*) "Double torsional parameter file : ",
2328      &  tordname(:ilen(tordname))
2329       write (iout,*) "SCCOR parameter file : ",
2330      &  sccorname(:ilen(sccorname))
2331       write (iout,*) "Bond & inertia constant file    : ",
2332      &  bondname(:ilen(bondname))
2333       write (iout,*) "Bending parameter file          : ",
2334      &  thetname(:ilen(thetname))
2335       write (iout,*) "Rotamer parameter file          : ",
2336      &  rotname(:ilen(rotname))
2337       write (iout,*) "Threading database              : ",
2338      &  patname(:ilen(patname))
2339       if (lentmp.ne.0)
2340      &write (iout,*)" DIRTMP                          : ",
2341      &  tmpdir(:lentmp)
2342       write (iout,'(80(1h-))')
2343       endif
2344       return
2345       end
2346 c----------------------------------------------------------------------------
2347       subroutine card_concat(card)
2348       implicit real*8 (a-h,o-z)
2349       include 'DIMENSIONS'
2350       include 'COMMON.IOUNITS'
2351       character*(*) card
2352       character*80 karta,ucase
2353       external ilen
2354       read (inp,'(a)') karta
2355       karta=ucase(karta)
2356       card=' '
2357       do while (karta(80:80).eq.'&')
2358         card=card(:ilen(card)+1)//karta(:79)
2359         read (inp,'(a)') karta
2360         karta=ucase(karta)
2361       enddo
2362       card=card(:ilen(card)+1)//karta
2363       return
2364       end
2365 c----------------------------------------------------------------------------------
2366       subroutine readrst
2367       implicit real*8 (a-h,o-z)
2368       include 'DIMENSIONS'
2369       include 'COMMON.CHAIN'
2370       include 'COMMON.IOUNITS'
2371       include 'COMMON.MD'
2372       open(irest2,file=rest2name,status='unknown')
2373       read(irest2,*) totT,EK,potE,totE,t_bath
2374       do i=1,2*nres
2375          read(irest2,'(3e15.5)') (d_t(j,i),j=1,3)
2376       enddo
2377       do i=1,2*nres
2378          read(irest2,'(3e15.5)') (dc(j,i),j=1,3)
2379       enddo
2380       if(usampl) then
2381              read (irest2,*) iset
2382       endif
2383       close(irest2)
2384       return
2385       end
2386 c---------------------------------------------------------------------------------
2387       subroutine read_fragments
2388       implicit real*8 (a-h,o-z)
2389       include 'DIMENSIONS'
2390 #ifdef MPI
2391       include 'mpif.h'
2392 #endif
2393       include 'COMMON.SETUP'
2394       include 'COMMON.CHAIN'
2395       include 'COMMON.IOUNITS'
2396       include 'COMMON.MD'
2397       include 'COMMON.CONTROL'
2398       read(inp,*) nset,nfrag,npair,nfrag_back
2399       if(me.eq.king.or..not.out1file)
2400      & write(iout,*) "nset",nset," nfrag",nfrag," npair",npair,
2401      &  " nfrag_back",nfrag_back
2402       do iset=1,nset
2403          read(inp,*) mset(iset)
2404        do i=1,nfrag
2405          read(inp,*) wfrag(i,iset),ifrag(1,i,iset),ifrag(2,i,iset),
2406      &     qinfrag(i,iset)
2407          if(me.eq.king.or..not.out1file)
2408      &    write(iout,*) "R ",i,wfrag(i,iset),ifrag(1,i,iset),
2409      &     ifrag(2,i,iset), qinfrag(i,iset)
2410        enddo
2411        do i=1,npair
2412         read(inp,*) wpair(i,iset),ipair(1,i,iset),ipair(2,i,iset),
2413      &    qinpair(i,iset)
2414         if(me.eq.king.or..not.out1file)
2415      &   write(iout,*) "R ",i,wpair(i,iset),ipair(1,i,iset),
2416      &    ipair(2,i,iset), qinpair(i,iset)
2417        enddo
2418        do i=1,nfrag_back
2419         read(inp,*) wfrag_back(1,i,iset),wfrag_back(2,i,iset),
2420      &     wfrag_back(3,i,iset),
2421      &     ifrag_back(1,i,iset),ifrag_back(2,i,iset)
2422         if(me.eq.king.or..not.out1file)
2423      &   write(iout,*) "A",i,wfrag_back(1,i,iset),wfrag_back(2,i,iset),
2424      &   wfrag_back(3,i,iset),ifrag_back(1,i,iset),ifrag_back(2,i,iset)
2425        enddo
2426       enddo
2427       return
2428       end
2429 c-------------------------------------------------------------------------------
2430       subroutine read_dist_constr
2431       implicit real*8 (a-h,o-z)
2432       include 'DIMENSIONS'
2433 #ifdef MPI
2434       include 'mpif.h'
2435 #endif
2436       include 'COMMON.SETUP'
2437       include 'COMMON.CONTROL'
2438       include 'COMMON.CHAIN'
2439       include 'COMMON.IOUNITS'
2440       include 'COMMON.SBRIDGE'
2441       integer ifrag_(2,100),ipair_(2,100)
2442       double precision wfrag_(100),wpair_(100)
2443       character*500 controlcard
2444 c      write (iout,*) "Calling read_dist_constr"
2445 c      write (iout,*) "nres",nres," nstart_sup",nstart_sup," nsup",nsup
2446 c      call flush(iout)
2447       call card_concat(controlcard)
2448       call readi(controlcard,"NFRAG",nfrag_,0)
2449       call readi(controlcard,"NPAIR",npair_,0)
2450       call readi(controlcard,"NDIST",ndist_,0)
2451       call reada(controlcard,'DIST_CUT',dist_cut,5.0d0)
2452       call multreadi(controlcard,"IFRAG",ifrag_(1,1),2*nfrag_,0)
2453       call multreadi(controlcard,"IPAIR",ipair_(1,1),2*npair_,0)
2454       call multreada(controlcard,"WFRAG",wfrag_(1),nfrag_,0.0d0)
2455       call multreada(controlcard,"WPAIR",wpair_(1),npair_,0.0d0)
2456 c      write (iout,*) "NFRAG",nfrag_," NPAIR",npair_," NDIST",ndist_
2457 c      write (iout,*) "IFRAG"
2458 c      do i=1,nfrag_
2459 c        write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
2460 c      enddo
2461 c      write (iout,*) "IPAIR"
2462 c      do i=1,npair_
2463 c        write (iout,*) i,ipair_(1,i),ipair_(2,i),wpair_(i)
2464 c      enddo
2465       if (.not.refstr .and. nfrag.gt.0) then
2466         write (iout,*)
2467      &  "ERROR: no reference structure to compute distance restraints"
2468         write (iout,*)
2469      &  "Restraints must be specified explicitly (NDIST=number)"
2470         stop
2471       endif
2472       if (nfrag.lt.2 .and. npair.gt.0) then
2473         write (iout,*) "ERROR: Less than 2 fragments specified",
2474      &   " but distance restraints between pairs requested"
2475         stop
2476       endif
2477       call flush(iout)
2478       do i=1,nfrag_
2479         if (ifrag_(1,i).lt.nstart_sup) ifrag_(1,i)=nstart_sup
2480         if (ifrag_(2,i).gt.nstart_sup+nsup-1)
2481      &    ifrag_(2,i)=nstart_sup+nsup-1
2482 c        write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
2483         call flush(iout)
2484         if (wfrag_(i).gt.0.0d0) then
2485         do j=ifrag_(1,i),ifrag_(2,i)-1
2486           do k=j+1,ifrag_(2,i)
2487             write (iout,*) "j",j," k",k
2488             ddjk=dist(j,k)
2489             if (constr_dist.eq.1) then
2490             nhpb=nhpb+1
2491             ihpb(nhpb)=j
2492             jhpb(nhpb)=k
2493               dhpb(nhpb)=ddjk
2494             forcon(nhpb)=wfrag_(i)
2495             else if (constr_dist.eq.2) then
2496               if (ddjk.le.dist_cut) then
2497                 nhpb=nhpb+1
2498                 ihpb(nhpb)=j
2499                 jhpb(nhpb)=k
2500                 dhpb(nhpb)=ddjk
2501                 forcon(nhpb)=wfrag_(i)
2502               endif
2503             else
2504               nhpb=nhpb+1
2505               ihpb(nhpb)=j
2506               jhpb(nhpb)=k
2507               dhpb(nhpb)=ddjk
2508               forcon(nhpb)=wfrag_(i)*dexp(-0.5d0*(ddjk/dist_cut)**2)
2509             endif
2510 #ifdef MPI
2511             if (.not.out1file .or. me.eq.king)
2512      &      write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.constr ",
2513      &       nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
2514 #else
2515             write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.constr ",
2516      &       nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
2517 #endif
2518           enddo
2519         enddo
2520         endif
2521       enddo
2522       do i=1,npair_
2523         if (wpair_(i).gt.0.0d0) then
2524         ii = ipair_(1,i)
2525         jj = ipair_(2,i)
2526         if (ii.gt.jj) then
2527           itemp=ii
2528           ii=jj
2529           jj=itemp
2530         endif
2531         do j=ifrag_(1,ii),ifrag_(2,ii)
2532           do k=ifrag_(1,jj),ifrag_(2,jj)
2533             nhpb=nhpb+1
2534             ihpb(nhpb)=j
2535             jhpb(nhpb)=k
2536             forcon(nhpb)=wpair_(i)
2537             dhpb(nhpb)=dist(j,k)
2538 #ifdef MPI
2539             if (.not.out1file .or. me.eq.king)
2540      &      write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
2541      &       nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
2542 #else
2543             write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
2544      &       nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
2545 #endif
2546           enddo
2547         enddo
2548         endif
2549       enddo
2550       do i=1,ndist_
2551         read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i),
2552      &     ibecarb(i),forcon(nhpb+1)
2553         if (forcon(nhpb+1).gt.0.0d0) then
2554           nhpb=nhpb+1
2555           if (ibecarb(i).gt.0) then
2556             ihpb(i)=ihpb(i)+nres
2557             jhpb(i)=jhpb(i)+nres
2558           endif
2559           if (dhpb(nhpb).eq.0.0d0)
2560      &       dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
2561         endif
2562       enddo
2563 #ifdef MPI
2564       if (.not.out1file .or. me.eq.king) then
2565 #endif
2566       do i=1,nhpb
2567           write (iout,'(a,3i5,2f8.2,i2,f10.1)') "+dist.constr ",
2568      &     i,ihpb(i),jhpb(i),dhpb(i),dhpb1(i),ibecarb(i),forcon(i)
2569       enddo
2570       call flush(iout)
2571 #ifdef MPI
2572       endif
2573 #endif
2574       return
2575       end
2576 c-------------------------------------------------------------------------------
2577 #ifdef WINIFL
2578       subroutine flush(iu)
2579       return
2580       end
2581 #endif
2582 #ifdef AIX
2583       subroutine flush(iu)
2584       call flush_(iu)
2585       return
2586       end
2587 #endif
2588 c------------------------------------------------------------------------------
2589       subroutine copy_to_tmp(source)
2590       include "DIMENSIONS"
2591       include "COMMON.IOUNITS"
2592       character*(*) source
2593       character* 256 tmpfile
2594       integer ilen
2595       external ilen
2596       logical ex
2597       tmpfile=curdir(:ilen(curdir))//"/"//source(:ilen(source))
2598       inquire(file=tmpfile,exist=ex)
2599       if (ex) then
2600         write (*,*) "Copying ",tmpfile(:ilen(tmpfile)),
2601      &   " to temporary directory..."
2602         write (*,*) "/bin/cp "//tmpfile(:ilen(tmpfile))//" "//tmpdir
2603         call system("/bin/cp "//tmpfile(:ilen(tmpfile))//" "//tmpdir)
2604       endif
2605       return
2606       end
2607 c------------------------------------------------------------------------------
2608       subroutine move_from_tmp(source)
2609       include "DIMENSIONS"
2610       include "COMMON.IOUNITS"
2611       character*(*) source
2612       integer ilen
2613       external ilen
2614       write (*,*) "Moving ",source(:ilen(source)),
2615      & " from temporary directory to working directory"
2616       write (*,*) "/bin/mv "//source(:ilen(source))//" "//curdir
2617       call system("/bin/mv "//source(:ilen(source))//" "//curdir)
2618       return
2619       end
2620 c------------------------------------------------------------------------------
2621       subroutine random_init(seed)
2622 C
2623 C Initialize random number generator
2624 C
2625       implicit real*8 (a-h,o-z)
2626       include 'DIMENSIONS'
2627 #ifdef AMD64
2628       integer*8 iseedi8
2629 #endif
2630 #ifdef MPI
2631       include 'mpif.h'
2632       logical OKRandom, prng_restart
2633       real*8  r1
2634       integer iseed_array(4)
2635 #endif
2636       include 'COMMON.IOUNITS'
2637       include 'COMMON.TIME1'
2638       include 'COMMON.THREAD'
2639       include 'COMMON.SBRIDGE'
2640       include 'COMMON.CONTROL'
2641       include 'COMMON.MCM'
2642       include 'COMMON.MAP'
2643       include 'COMMON.HEADER'
2644 csa      include 'COMMON.CSA'
2645       include 'COMMON.CHAIN'
2646       include 'COMMON.MUCA'
2647       include 'COMMON.MD'
2648       include 'COMMON.FFIELD'
2649       include 'COMMON.SETUP'
2650       iseed=-dint(dabs(seed))
2651       if (iseed.eq.0) then
2652         write (iout,'(/80(1h*)/20x,a/80(1h*))')
2653      &    'Random seed undefined. The program will stop.'
2654         write (*,'(/80(1h*)/20x,a/80(1h*))')
2655      &    'Random seed undefined. The program will stop.'
2656 #ifdef MPI
2657         call mpi_finalize(mpi_comm_world,ierr)
2658 #endif
2659         stop 'Bad random seed.'
2660       endif
2661 #ifdef MPI
2662       if (fg_rank.eq.0) then
2663       seed=seed*(me+1)+1
2664 #ifdef AMD64
2665       iseedi8=dint(seed)
2666       if(me.eq.king .or. .not. out1file)
2667      &  write (iout,*) 'MPI: node= ', me, ' iseed= ',iseedi8
2668       write (*,*) 'MPI: node= ', me, ' iseed= ',iseedi8
2669       OKRandom = prng_restart(me,iseedi8)
2670 #else
2671       do i=1,4
2672        tmp=65536.0d0**(4-i)
2673        iseed_array(i) = dint(seed/tmp)
2674        seed=seed-iseed_array(i)*tmp
2675       enddo
2676       if(me.eq.king .or. .not. out1file)
2677      & write (iout,*) 'MPI: node= ', me, ' iseed(4)= ',
2678      &                 (iseed_array(i),i=1,4)
2679       write (*,*) 'MPI: node= ',me, ' iseed(4)= ',
2680      &                 (iseed_array(i),i=1,4)
2681       OKRandom = prng_restart(me,iseed_array)
2682 #endif
2683       if (OKRandom) then
2684         r1=ran_number(0.0D0,1.0D0)
2685         if(me.eq.king .or. .not. out1file)
2686      &   write (iout,*) 'ran_num',r1
2687         if (r1.lt.0.0d0) OKRandom=.false.
2688       endif
2689       if (.not.OKRandom) then
2690         write (iout,*) 'PRNG IS NOT WORKING!!!'
2691         print *,'PRNG IS NOT WORKING!!!'
2692         if (me.eq.0) then
2693          call flush(iout)
2694          call mpi_abort(mpi_comm_world,error_msg,ierr)
2695          stop
2696         else
2697          write (iout,*) 'too many processors for parallel prng'
2698          write (*,*) 'too many processors for parallel prng'
2699          call flush(iout)
2700          stop
2701         endif
2702       endif
2703       endif
2704 #else
2705       call vrndst(iseed)
2706       write (iout,*) 'ran_num',ran_number(0.0d0,1.0d0)
2707 #endif
2708       return
2709       end