# 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

units metal
atom_style atomic
boundary f f f

read_data breakable.data
pair_style airebo 3.0
pair_coeff * * CH.airebo C

group carbon_atoms type 1

variable xmax equal bound(carbon_atoms,xmax)-0.5
variable xmin equal bound(carbon_atoms,xmin)+0.5
region rtop block ${xmax} INF INF INF INF INF
region rbot block INF ${xmin} INF INF INF INF
region rmid block ${xmin} ${xmax} INF INF INF INF

group cnt_top region rtop
group cnt_bot region rbot
group cnt_mid region rmid

variable xmax_del equal ${xmax}-2
variable xmin_del equal ${xmin}+2
region rdel block ${xmin_del} ${xmax_del} INF INF INF INF

group rdel region rdel
delete_atoms random fraction 0.02 no rdel NULL 482793

reset_atoms id sort yes
velocity cnt_mid create 300 48455 mom yes rot yes

fix mynve1 cnt_top nve
fix mynve2 cnt_bot nve
fix mynvt cnt_mid nvt temp 300 300 0.1

fix mysf1 cnt_bot setforce 0 0 0
fix mysf2 cnt_top setforce 0 0 0
velocity cnt_bot set 0 0 0
velocity cnt_top set 0 0 0

variable Lcnt equal xcm(cnt_top,x)-xcm(cnt_bot,x)
variable Fcnt equal f_mysf1[1]-f_mysf2[1]

dump viz all image 500 myimage.*.ppm type type size 1000 400 zoom 4 shiny 0.3 adiam 1.5 box no 0.01 view 0 90 shiny 0.1 fsaa yes
dump_modify viz pad 5 backcolor white acolor 1 gray

compute Tmid cnt_mid temp
thermo 100
thermo_style custom step temp etotal v_Lcnt v_Fcnt
thermo_modify temp Tmid line yaml

timestep 0.0005
run 10000

velocity cnt_top set 0.75 0 0
velocity cnt_bot set -0.75 0 0

run 30000