# REAX potential for CNT (5,5) echo both units real atom_style charge read_data data.CNT80MIN pair_style reax 10.0 1.0e-6 pair_coeff * * ffield.reax 1 velocity all create 1000.00 4928459 dist gaussian units box timestep 0.02 fix 1 all nve fix 2 all temp/berendsen 1000.0 1000.0 200.0 dump 1 all custom 10000 dump.CNT80-1000-40ps id type x y z dump_modify 1 format "%d %d %25.10g %25.10g %25.10g" thermo 10000 thermo_style custom step temp pe ke etotal xlo xhi ylo yhi zlo zhi neigh_modify delay 0 every 1 check yes run 2000000 write_restart CNTOXY.1000K-40ps