### DEFINE SIMULATION BOX GEOMETRY ###
lattice sc 0.8
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 box

### DEFINE PHYSICAL PROPERTIES OF ATOMS ###
mass 1 1.0
pair_style lj/cut/opt 3.0
pair_coeff 1 1 1.0 1.0
neighbor 2.0 bin

### ASSIGN ATOMIC VELOCITIES ###
velocity all create 1.5 12345 dist gaussian rot yes mom yes

### SPECIFY ENSEMBLE ###
fix nve all nve

### THERMODYNAMIC OUTPUT CONTROL ###
thermo_style custom time etotal temp press
thermo 10

### RECORD TRAJECTORY ###
dump traj all custom 10 output-1 id x y z

### SPECIFY TIMESTEP ###
variable timestep equal 0.001
variable n_steps equal floor(100/${timestep})
timestep ${timestep}

### RUN SIMULATION ###
run ${n_steps}