source/unres/control_data.f90

   1       module control_data
   2 !-----------------------------------------------------------------------------
   3 ! Max. number of types of dihedral angles & multiplicity of torsional barriers
   4 ! and the number of terms in double torsionals
   5       integer,parameter :: maxtor=4,maxterm=10,maxlor=3
   6       integer,parameter :: maxtermd_1=8,maxtermd_2=8
   7 !-----------------------------------------------------------------------------
   8 ! Max. number of groups of interactions that a given SC is involved in
   9       integer,parameter :: maxint_gr=2
  10 !-----------------------------------------------------------------------------
  11 ! Max. number of residue types and parameters in expressions for
  12 ! virtual-bond angle bending potentials
  13       integer,parameter :: maxthetyp=3,maxthetyp1=maxthetyp+1,maxtheterm=20
  14       integer,parameter :: maxtheterm2=6,maxtheterm3=4,maxsingle=6,maxdouble=4
  15       integer,parameter :: mmaxtheterm=maxtheterm
  16 !-----------------------------------------------------------------------------
  17 ! Max. number of S-S bridges
  18       integer,parameter :: maxss=20
  19 !-----------------------------------------------------------------------------
  20 !-----------------------------------------------------------------------------
  21 ! commom.control
  22 !      common /cntrl/
  23       integer :: modecalc,iscode,indpdb,indback,indphi,iranconf,&
  24        icheckgrad,iprint,i2ndstr,mucadyn,constr_dist,symetr
  25       logical :: minim,refstr,pdbref,outpdb,outmol2,overlapsc,&
  26        energy_dec,sideadd,lsecondary,read_cart,unres_pdb,&
  27        vdisulf,searchsc,lmuca,dccart,extconf,out1file,&
  28        gnorm_check,gradout,split_ene
  29 !... minim = .true. means DO minimization.
  30 !... energy_dec = .true. means print energy decomposition matrix
  31 !-----------------------------------------------------------------------------
  32 ! common.header
  33 !      common /header/
  34       character(len=80) :: titel
  35 !-----------------------------------------------------------------------------
  36 ! common.spitele
  37 !      common /splitele/
  38       real(kind=8) :: r_cut,rlamb
  39 !-----------------------------------------------------------------------------
  40 ! common.time1
  41 !     FOUND_NAN - set by calcf to stop sumsl via stopx
  42 !      COMMON/TIME1/
  43       real(kind=8) :: TIMLIM,SAFETY,WALLTIME
  44 !      common /timing/
  45       real(kind=8) :: t_eelecij,t_enegrad,t_MDsetup,t_langsetup,t_MD,&
  46              t_sdsetup,time_stoch,time_fric,time_fsample,time_sumene,&
  47              time_enecalc,time_vec,time_bcast,time_reduce,time_gather,&
  48              time_sendrecv,time_barrier_e,time_barrier_g,time_scatter,&
  49              time_ginvmult,time_bcast7,time_bcastc,time_bcastw,&
  50        time_allreduce,&
  51        time_lagrangian,time_cartgrad,&
  52        time_sumgradient,time_intcartderiv,time_inttocart,time_intfcart,&
  53        time_mat,time_fricmatmult,&
  54        time_scatter_fmat,time_scatter_ginv,&
  55        time_scatter_fmatmult,time_scatter_ginvmult,&
  56        t_eshort,t_elong,t_etotal
  57 #ifdef WHAM_RUN
  58 !       common /stoptim/
  59 !el       integer :: WhatsUp,ndelta
  60        integer :: ndelta
  61        logical :: cutoffviol,cutoffeval,llocal
  62 !       common /timing/ wham
  63 ! Timers and counters for the respective routines
  64        real(kind=8) :: t_func,t_grad,t_fhel,t_fbet,t_ghel,t_gbet,&
  65                   t_viol,t_gviol,t_map,t_alamap,t_betamap
  66        integer :: n_func,n_grad,n_fhel,n_fbet,n_ghel,n_gbet,n_viol,&
  67                   n_gviol,n_map,n_alamap,n_betamap
  68 #endif
  69 !-----------------------------------------------------------------------------
  70       integer,parameter :: MaxMoveType = 4
  71 !-----------------------------------------------------------------------------
  72 ! Max. number of processors.
  73       integer,parameter :: maxprocs=2048
  74 !el      integer,parameter :: maxprocs=4200
  75 !-----------------------------------------------------------------------------
  76       end module control_data