# LAMMPS input script by Simon Gravelle

# This input is part of a tutorial from https://lammpstutorials.github.io

# Last tested using the 2Aug2023 stable LAMMPS version

# This file was released under the GNU general public license v3.0

# ⣿⣿⡆⠀⠀⠀⠀⠀⠀⣾⣿⣿⣆⠀⠀⠀⣿⣿⣿⣆⠀⠀⣰⣿⣿⣷⠀⢸⣿⣿⣷⡀⠀⢀⣾⣿⣿⠀⠀⣿⣿⣿⣿⣿⣷⣆⠀⢀⣶⣿⠿⠿⣿⡆⠀⠀⠀⠀⠀⠀⠀⠀⠀⢀⣀⣠⣤⣶⣿⣿⣿⣦⡄⠀⠀⠀⠀⠀⠀⠀

# ⣿⣿⡇⠀⠀⠀⠀⠀⣼⣿⡏⣿⣿⡄⠀⠀⣿⣿⡿⣿⡆⢰⣿⢿⣿⣿⠀⢸⣿⣿⢿⣧⠀⣾⡿⣿⣿⠀⠀⣿⣿⡇⠀⢈⣿⣿⠀⢸⣿⣧⣄⣀⡀⠀⠀⠀⠀⠀⠀⠀⢀⣤⣾⣿⣿⠏⣿⣿⣿⣿⣿⣿⣿⡄⠀⠀⠀⠀⠀⠀

# ⣿⣿⡇⠀⠀⠀⠀⢰⣿⣿⣀⣸⣿⣷⡀⠀⣿⣿⡇⢻⣿⣿⡏⢸⣿⣿⠀⢸⣿⣿⠘⣿⣿⡿⠁⣿⣿⠀⠀⣿⣿⡿⠿⠿⠿⠋⠀⠀⠉⠛⠻⠿⣿⣷⠀⠀⠀⠀⠀⢠⣿⣿⣿⣿⣿⡄⠻⣿⣿⣿⣿⡿⠟⣃⠀⠀⠀⠀⠀⠀

# ⣿⣿⣧⣤⣤⣤⢠⣿⣿⠛⠛⠛⢻⣿⣧⠀⣿⣿⡇⠀⠛⠛⠀⢸⣿⣿⠀⢸⣿⣿⠀⠘⠛⠃⠀⣿⣿⠀⠀⣿⣿⡇⠀⠀⠀⠀⠀⢰⣶⣤⣤⣤⣿⡿⠀⠀⠀⠀⠀⣻⣿⣿⣿⣿⣿⣿⣄⡀⠉⠉⠁⠀⢠⣿⡄⠀⠀⠀⠀⠀

# ⠉⠉⠉⠉⠉⠉⠈⠉⠁⠀⠀⠀⠀⠉⠉⠀⠉⠉⠁⠀⠀⠀⠀⠈⠉⠉⠀⠈⠉⠉⠀⠀⠀⠀⠀⠉⠉⠀⠀⠉⠉⠁⠀⠀⠀⠀⠀⠀⠉⠉⠉⠉⠉⠀⠀⠀⠀⠀⠀⣿⣿⣿⣿⣿⣿⣿⣿⣿⣷⣶⣶⣾⣿⣿⡇⠀⠀⠀⠀⠀

# ⢀⣤⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⣤⡀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⢰⣶⠀⠀⠀⠀⠀⠀⠀⠀⢰⡆⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠘⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⡃⠀⠀⠀⠀⠀

# ⣼⣿⣴⡦⠀⣴⠀⠀⠀⣴⡄⢤⣿⣧⣶⠄⢀⣤⡶⣶⣄⠀⠀⣴⣤⣴⣦⢠⣦⠀⠀⣤⠶⢶⣤⡀⠀⢸⡇⠀⢠⣴⠶⢦⡄⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⢀⣼⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣶⣄⠀⠀⠀

# ⢸⣿⠀⠀⠀⣿⠀⠀⠀⣿⡇⠀⣿⡆⠀⠀⣿⠇⠀⠀⢻⡇⠀⣿⡇⠀⠀⢸⣿⠀⠀⣠⣤⣤⣽⡇⠀⢸⡇⠀⢻⣧⣄⣀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⣀⣀⣀⣾⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣧⡀⠀

# ⠸⣿⠀⠀⠀⣿⡄⠀⢀⣿⡇⠀⣿⡇⠀⠀⢿⣇⠀⢀⣼⡇⠀⣿⡇⠀⠀⢸⣿⠀⢸⣏⠀⠀⣼⡇⠀⢸⡇⠀⡀⠀⠉⢹⣷⠀⠀⠀⠀⠀⠀⠀⣀⣴⣾⣿⣿⡟⢸⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣷⠀

# ⠀⠙⠛⠛⠀⠈⠛⠛⠋⠛⠁⠀⠈⠛⠛⠃⠈⠛⠛⠛⠋⠀⠀⠛⠃⠀⠀⠘⠛⠀⠈⠛⠛⠛⠙⠃⠀⠘⠃⠀⠙⠛⠛⠛⠁⠀⠀⠀⠀⠀⢠⣾⣿⣿⣿⣿⣿⠀⣼⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⡇

# ⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⣠⣴⣿⣿⣿⣿⣿⣿⣿⡀⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿

#⠀ ⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⢰⣿⣿⣿⣿⣿⣿⣿⣿⣿⡇⢻⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⡏

# ⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠸⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⡘⣿⣿⣿⣿⣿⡏⣼⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⠁

# ⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠨⣿⣿⣿⣿⣿⣿⣿⣿⣿⣷⡈⠻⣿⣿⣿⣇⠸⣿⣿⣿⣿⣿⣿⡿⢻⣿⣿⠿⠋⠁⠀

# ⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⢻⣿⣿⣿⣿⣿⣿⣿⣿⣿⣷⡀⠈⠻⢿⣿⣦⣈⠙⠛⠛⠛⣁⣴⡿⠛⠁⠀⠀⠀⠀

# ⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠻⣿⣿⣿⣿⣿⣿⣿⣿⣿⣿⣦⡀⠀⠈⠉⠛⠛⠓⠚⠋⠉⠁⠀⠀⠀⠀⠀⠀⠀

# ⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠀⠙⠻⠿⣿⣿⣿⣿⡿⠟⠋⠀

variable sigma equal 3.405 # Angstrom

variable epsilon equal 0.05 # Kcal/mol

units real

atom_style atomic

pair_style lj/cut 3.822 # 2^(1/6) * 3.405 WCA potential

pair_modify shift yes

boundary p p p

region myreg block -20 20 -20 20 -20 20

create_box 2 myreg

region mysph sphere 0 0 0 6

create_atoms 1 random 18 341341 mysph

create_atoms 2 single 0 0 0

mass * 39.95

pair_coeff * * ${epsilon} ${sigma}

neigh_modify every 1 delay 4 check yes

minimize 1e-4 1e-6 100 1000

reset_timestep 0

fix mynve all nve

fix mylgv all langevin 119.8 119.8 100 1530917

timestep 2.0

thermo 1000

run 0

reset_timestep 0

dump mydmp all atom 10 dump.lammpstrj

run 1000