# Python script (License CC BY 4.0)

# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer

# The DOI will be added upon publication

# 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