# 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