# Set up the simulation box and units
units lj
dimension 3
boundary p p p
atom_style atomic

# Create simulation box (cubic box with side length 10)
region box block 0 10 0 10 0 10
create_box 1 box

# Create 500 atoms randomly in the box (density ρ = 1.0)
create_atoms 1 random 500 12345 box

# Set mass for atom type 1
mass 1 1.0

# Define LJ potential with standard parameters (ε = 1.0, σ = 1.0, rc = 2.5)
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5

# Energy minimization
minimize 1.0e-4 1.0e-6 100 1000

# Set up NVT ensemble at T = 1.0
fix 1 all nvt temp 1.0 1.0 0.1

timestep 0.005

# Thermodynamic output
thermo 1000
thermo_style custom step temp pe ke etotal press density

# Equilibration run
run 5000
unfix 1
# Production run with trajectory output
dump 1 all custom 100 analysis-tutorial-traj.lammpstrj.gz id x y z ix iy iz
fix 2 all nvt temp 1.0 1.0 0.1
run 5000
