units lj
atom_modify map array

lattice	fcc 0.8442
region box block 0 2 0 2 0 2
create_box 1 box
mass 1 1.0

pair_style zero 3.0
pair_coeff * *

create_atoms 1 box
velocity all create 1.25 87287 loop geom

variable natoms equal $(atoms)
variable lx equal lx
variable ly equal ly
variable lz equal lz
variable sigma equal 1.0
variable epsilon equal 1.0
variable sigma6 equal $(v_sigma*v_sigma*v_sigma*v_sigma*v_sigma*v_sigma)

variable dt equal 0.02
include calculate_forces.in

label outer
print "We have $(atoms) atoms in the system"

variable timestep loop 1 500
	print "Writing $(atoms) atoms in ${timestep}"
	write_data data/$(v_timestep).data
	
	print "Computing timestep ${timestep}"

	print "Half kick in ${timestep}"
	include half_kick.in
	
	print "Update positions in ${timestep}"
	include update_positions.in
	
	print "Applying PBS in ${timestep}"
	include pbc.in
	
	print "Calculating forces in ${timestep}"
	include calculate_forces.in
	
	print "Half kick in ${timestep}"
	include half_kick.in
next timestep
jump SELF outer