units real dimension 3 atom_style charge boundary p p p read_data c1n1.data pair_style reaxff checkqeq yes pair_coeff * * ffield.reax.rdx C N neighbor 2.0 bin neigh_modify every 2 delay 0 check yes min_style fire minimize 1.0e-6 1.0e-8 1000 10000 fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff fix 2 all nve thermo 100 thermo_style custom step temp etotal press timestep 0.25 run 10000