# LAMMPS Input File

# Licensed under CC BY 4.0

# A Set of Tutorials for the LAMMPS Simulation Package (LiveCoMS, 2025)

# By Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger, and Axel Kohlmeyer

# Please cite doi.org/10.33011/livecoms.6.1.3037

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

# PART A - ENERGY MINIMIZATION

# 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

create_atoms 1 random 1500 34134 simbox overlap 0.3

create_atoms 2 random 100 12756 simbox overlap 0.3

# 3) Settings

mass 1 1.0

mass 2 5.0

pair_style lj/cut 4.0

pair_coeff 1 1 1.0 1.0

pair_coeff 2 2 0.5 3.0

# 4) Monitoring

thermo 10

thermo_style custom step etotal press

# 5) Run

minimize 1.0e-6 1.0e-6 1000 10000

# PART B - MOLECULAR DYNAMICS

# 4) Monitoring

thermo 50

thermo_style custom step temp etotal pe ke press

dump viz all image 100 myimage-*.ppm type type &

size 800 800 zoom 1.452 shiny 0.7 fsaa yes &

view 80 10 box yes 0.025 axes no 0.0 0.0 &

center s 0.483725 0.510373 0.510373

dump_modify viz pad 9 boxcolor royalblue &

backcolor white adiam 1 1.6 adiam 2 4.8

# 5) Run

fix mynve all nve

fix mylgv all langevin 1.0 1.0 0.1 10917

timestep 0.005

run 15000