# pyrolysis of the xlpe

units           real
boundary        p p p
atom_style      full
neighbor        2 bin 
neigh_modify    every 10 delay 0 check no

read_data MS-PE.data nocoeff extra/bond/per/atom 100 extra/special/per/atom 200
reset_atom_ids

pair_style      reaxff lmp_control
pair_coeff      * * ffield.reax.cho C H

fix    1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff
timestep 0.001
thermo    1000

thermo_style  custom step press pe temp ke
dump    100 all atom 100 mini.lammpstrj

min_style  cg
minimize  1e-8 1e-8 5000 5000

velocity    all create 1000 9898
fix    2 all nve
fix    3 all nvt temp 1000.0 1000.0 25
fix    4 all reaxff/species 1 5 100 species.txt element C H

run             10000