			# 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

lammps/bench/POTENTIALS/in.reaxc
b99c3da7ad97runner

in.reaxc
View Options