#Initialization
units real
dimension 3
boundary p p p
atom_style full
#System Definition
read_data data(full).data

change_box all triclinic
neighbor 0.5 bin
neigh_modify every 2 delay 10 check yes page 100000
#neigh_modify delay 0 every 1 check yes page 500000 one 50000

comm_modify vel yes
bond_style harmonic
angle_style harmonic
dihedral_style harmonic
kspace_style pppm 1.0e-4
pair_style buck/coul/long 11.0 #10.0 8.0
pair_coeff * * 100.0 1.5 200.0
pair_coeff 1 2 100.0 1.5 200.0 9.0
pair_coeff 2 3 150.0 2.5 300.0 8.0
pair_coeff 3 3 200.0 3.5 300.0 9.0
bond_coeff   1   5.965000      1.0120000
bond_coeff   2   6.424650      1.304200
angle_coeff  1   1.6456800     3.24000
angle_coeff  2   6.00000       6.6170000
angle_coeff  3   3.00          5.000 
dihedral_coeff 1 7.0 1 3
dihedral_coeff 2 8.0 1 2
kspace_modify gewald 3.0
dump dmp all atom 5000 dump.lammpstrj
velocity all create 100 12345 rot yes dist gaussian 
fix 1 all nve
#fix nvt1 all nvt temp 100 100 0.1
timestep 0.05
thermo 1000
thermo_style custom step vol temp etotal press
run 10000