# LAMMPS Input File (License CC BY 4.0)

# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer

# The DOI will be added upon publication

# Find more on GitHub: https://github.com/lammpstutorials

# 1) Initialization

units lj

dimension 3

atom_style atomic

boundary p p p

# 2) System definition

region simbox block -20 20 -20 20 -20 20

create_box 2 simbox

# for creating atoms

region cyl_in cylinder z 0 0 10 INF INF side in

region cyl_out cylinder z 0 0 10 INF INF side out

create_atoms 1 random 1000 34134 cyl_out

create_atoms 2 random 150 12756 cyl_in

# 3) Settings

mass 1 1.0

mass 2 10.0

pair_style lj/cut 4.0

pair_coeff 1 1 1.0 1.0

pair_coeff 2 2 0.5 3.0

# 4) Visualization

thermo 10

thermo_style custom step etotal press

# 5) Run

minimize 1.0e-6 1.0e-6 1000 10000

# 6) Save system

write_data improved.min.data