c
c
c     ###################################################
c     ##  COPYRIGHT (C)  1990  by  Jay William Ponder  ##
c     ##              All Rights Reserved              ##
c     ###################################################
c
c     ################################################################
c     ##                                                            ##
c     ##  subroutine initial  --  initial values and program setup  ##
c     ##                                                            ##
c     ################################################################
c
c
c     "initial" sets up original values for some parameters and
c     variables that might not otherwise get initialized
c
c
      subroutine initial
      use align
      use atoms
      use bath
      use bound
      use boxes
      use cell
      use fft
      use files
      use freeze
      use group
      use inform
      use iounit
      use keys
      use linmin
      use minima
      use molcul
      use mutant
      use neigh
      use openmp
      use output
      use params
      use pdb
      use rigid
      use scales
      use sequen
      use socket
      use virial
      use warp
      use zclose
      implicit none
      integer i,j
!$    integer omp_get_num_procs
!$    integer omp_get_max_threads
!$    integer omp_get_max_active_levels
      logical first
      save first
      data first  / .true. /
c
c
c     default unit numbers for input and output
c
      input = 5
      iout = 6
c
c     display program banner and copyright notice
c
      if (first)  call promo
c
c     command line arguments to the program
c
      if (first)  call command
      if (first)  first = .false.
c
c     processors, threads and nested regions for OpenMP
c
      nproc = 1
      nthread = 1
      nnest = 1
!$    nproc = omp_get_num_procs ()
!$    nthread = omp_get_max_threads ()
!$    call omp_set_num_threads (nthread)
!$    nnest = omp_get_max_active_levels ()
!$    call omp_set_max_active_levels (nnest)
c
c     Intel compiler extensions to OpenMP, note 268435456 bytes is
c     2**28 bytes (256 MB); or set via KMP_STACKSIZE and KMP_BLOCKTIME
c     environment variables; comment for non-Intel compilers
c
c!$   call kmp_set_stacksize_s (268435456)
c!$   call kmp_set_blocktime (0)
c
c     atomic symbols, weights and radii
c
      call initatom
c
c     names of biopolymer residue types
c
      call initres
c
c     number of lines in the keyfile
c
      nkey = 0
c
c     number of lines in the parameter file
c
      nprm = 0
c
c     number of atoms in the system
c
      n = 0
c
c     number of molecules in the system
c
      nmol = 0
c
c     number of unit cell and replicates
c
      ncell = 1
c
c     number of atoms used in superposition
c
      nfit = 0
c
c     number of mutated atoms in the system
c
      nmut = 0
c
c     number of bonds added or deleted from Z-matrix
c
      nadd = 0
      ndel = 0
c
c     number of atoms and format for Protein Data Bank
c
      npdb = 0
      pdbtyp = 'PDB'
c
c     number of residues and chains in biopolymer sequence
c
      nseq = 0
      nchain = 0
c
c     highest numbered previous cycle file
c
      nprior = 0
c
c     pointer initialization for FFTW plans
c
      planf = 0
      planb = 0
c
c     information levels within the program
c
      verbose = .false.
      debug = .false.
      silent = .false.
      abort = .false.
c
c     integer flag for use of GPU coprocessor
c
      gpucard = 0
c
c     flag for use of holonomic constraints
c
      use_freeze = .false.
c
c     flag for use of atom groups
c
      use_group = .false.
c
c     flags for use of periodic boundaries
c
      use_bounds = .false.
      use_replica = .false.
      use_polymer = .false.
      use_wrap = .false.
c
c     flags for rebuilding of neighbor lists
c
      dovlst = .true.
      dodlst = .true.
      doclst = .true.
      domlst = .true.
      doulst = .true.
c
c     flags for temperature and pressure baths
c
      isothermal = .false.
      isobaric = .false.
c
c     flag for use of internal virial
c
      use_virial = .true.
c
c     flag for use of rigid bodies
c
      use_rigid = .false.
c
c     flag to show setting of optimization scale factors
c
      set_scale = .false.
c
c     flags for external Java socket communication
c
      sktstart = .false.
      use_socket = .false.
c
c     flags for potential energy smoothing
c
      use_smooth = .false.
      use_dem = .false.
      use_gda = .false.
      use_tophat = .false.
      use_stophat = .false.
c
c     format for output of coordinates
c
      archive = .true.
      binary = .false.
      coordtype = 'NONE'
c
c     default values for unit cell and lattice vectors
c
      xbox = 0.0d0
      ybox = 0.0d0
      zbox = 0.0d0
      alpha = 0.0d0
      beta = 0.0d0
      gamma = 0.0d0
      do i = 1, 3
         do j = 1, 3
            lvec(j,i) = 0.0d0
            recip(j,i) = 0.0d0
         end do
      end do
c
c     default values used by optimizations
c
      fctmin = 0.0d0
      maxiter = 0
      nextiter = 0
      iprint = -1
      iwrite = -1
      stpmax = 0.0d0
      return
      end