in.crystal
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			units lj
			dimension 3
			boundary p p p
			atom_style atomic

			# truncated and shifted LJ potential
			pair_style lj/cut 2.5
			pair_modify shift yes
			lattice fcc 0.9731
			region my_box block 0 8.0 0 8.0 0 20.0
			create_box 1 my_box
			region particles block 0 8.0 0 8.0 0 20.0
			create_atoms 1 region particles
			pair_coeff 1 1 1.0 1.0 2.5
			pair_modify tail no
			pair_modify shift yes
			mass 1 1.0
			velocity all create 1.6 1 mom yes rot yes

			# simulation parameters
			neighbor 0.6 bin
			timestep 0.004
			run_style verlet
			fix ensemble all npt temp 0.8 0.8 4.0 aniso 2.185 2.185 8.0 pchain 32

			# computing long-range order (no bias is added since k=0)
			fix bias all rhok 16 0 0 0.0 0.0

			# output
			thermo 50
			thermo_style custom step temp press density f_bias[3]
			# dump dumpXYZ all xyz 2000 traj.xyz

			# NOTE: this is cut short to 5000 steps for demonstration purposes
			# run 100000
			run 5000

lammps/examples/USER/misc/rhok/in.crystal6dd55e49cbc4lammm-devel