# 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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

units real

atom_style full

read_data ../RelaxSilica/silica.data

mass 1 28.0855 # Si

mass 2 15.999 # O

pair_style reaxff NULL safezone 3.0 mincap 150

pair_coeff * * ../RelaxSilica/reaxCHOFe.ff Si O

fix myqeq all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400

neighbor 0.5 bin

neigh_modify every 5 delay 0 check yes

group grpSi type 1

group grpO type 2

variable totqSi equal charge(grpSi)

variable totqO equal charge(grpO)

variable nSi equal count(grpSi)

variable nO equal count(grpO)

variable qSi equal v_totqSi/${nSi}

variable qO equal v_totqO/${nO}

thermo 100

thermo_style custom step temp etotal press vol v_qSi v_qO

velocity all create 300.0 3482028

fix mynve all nve

fix mylangevin all langevin 300.0 300.0 10 767678

timestep 0.5

run 500

unfix mynve

unfix mylangevin

fix mynvt all nvt temp 1.0 300.0 1

run 500

fix mynvt all nvt temp 300.0 300.0 100

run 2000

dump dmp all custom 1 dump.lammpstrj id type q x y z

run 500

write_data silica-relaxed.data