# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell

units		real
atom_style	charge

read_data	data.reax

replicate	7 8 10

velocity	all create 300.0 9999

pair_style	reax/c NULL
pair_coeff      * * ffield.reax 1 2 3 4

timestep	0.1
fix		1 all nve 
fix             2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c

thermo		10
thermo_style	custom step temp ke pe pxx pyy pzz etotal

run		100