# Simulation FILE 1

#--------Initialize Simulation--------
units              real
boundary           p p p
atom_style         charge


#--------Input Script--------
read_data          data.in
 
#--------Define Interatomic Potential--------
pair_style  buck/coul/cut 12.0 15.0
pair_coeff  1 3  315166.815  0.193817  1257.663                            
pair_coeff  2 3  280632.591  0.195628  735.931              
pair_coeff  3 3  46672.1359  0.343645  4429.34      
pair_coeff  4 3  63365.7429  0.258583  778.113   



neighbor       1.0 bin
neigh_modify   delay 0 every 1 check yes 
special_bonds coul 0 0 0 lj 1 1 1

#--------Dump Options--------
#dump   mydump all atom 5 dump.relax

#--------Run Minimization--------
reset_timestep 0
thermo 500
thermo_style custom step pe lx ly lz press pxx pyy pzz
fix 1 all box/relax iso 0.0 vmax 0.001
min_style cg 
minimize 1.0e-8 1.0e-8 10000 10000

#Initial Velocities
velocity all create 300.0 5812775 dist gaussian


timestep 0.1

# clearing fixes and dumps
unfix 		1
undump        mydump


######################################
# SIMULATION DONE
print "All done!"