#! /bin/csh -f

#     
#     ---input parameters: file: fort.15
#    ibeg  =  0 : initialize from a lattice
#             1 : read configuration from disk
#    Delt       : time step MD simulation
#    Tmax       : total simulation time
#    Tequil     : total equilibration time
#    nsamp      : frequency with which subroutine sample is called
#
#    NPART      : total number of particles
#    tempinit   : initial temperature
#    rho        : density
#    rcp        : cut-off radius
#    Iseed      : seed random number generator
#
#
#    Q          : Nose Hoover mass/over #of degrees of freedom
#    Temprqs    : requisted temperature
#
#     IOUT1     : fortran file number output radial distribution function
#     IGR       : sample frequency radial distribution function
#                 (total sample frequency is: nsamp*igr)
#     IOUT2     : fortran file number output diffusion results
#     NTVACF    : sample frequency velocity autocorrelation function
#                 (total sample frequency is: nsamp*ntvacf)
#     IT0       : frequency for a new t=0 in velocity autocorrelation function
#     ITSTRESS0 : frequency for a new t=0 in stress tensor correlation
#     IOUT3     : fortran file number output stress tensor correlation
#
#
foreach q  (3.)
  echo " --- q ${q} "  	
  echo " --- q ${q} "  	>> out
  cat > fort.15  <<endofdata
  ibeg  , delt  tmax  tequil nsamp 
   1     0.001   5.0   0.00  1 
npart tempinit rho      rcp  iseed
250     2.2    0.88   1.122462  123456
 q temprsq
 ${q}  1.5
iout igr  iout2  ntvacf    it0   itstress0   iout3
33   200   34      1      50    11000        35
endofdata
 cp res.${q}     fort.11
 time  ../../Source1/MD  >> out
 echo "run ${q} completed"
 cp fort.21         res.${q}
 mv fort.66         prt.${q}
 mv fort.33         gr.${q}
 mv fort.34         vacf.${q}
 mv fort.35         sscf.${q}
 mv fort.36         dTemp.${q}
 mv fort.37         dVel.${q}
 mv fort.39         dVel2.${q}
 mv fort.99	    Energy.${q}
 mv fort.98	    NH.${q}

 #perform block analysis
#  cp prth fort.31
#  cp prt.${q} fort.32
# ../Block/block   >>  out 
rm fort.*
end
exit
