# 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

boundary p p p

atom_style full

pair_style vashishta

neighbor 1.0 bin

neigh_modify delay 1

region box block -18.0 18.0 -9.0 9.0 -9.0 9.0

create_box 2 box

labelmap atom 1 Si 2 O

mass Si 28.0855

mass O 15.9994

create_atoms Si random 240 5802 box overlap 2.0 maxtry 500

create_atoms O random 480 1072 box overlap 2.0 maxtry 500

pair_coeff * * SiO.1990.vashishta Si O

dump viz all image 250 myimage-*.ppm type type &

shiny 0.1 box no 0.01 view 180 90 zoom 3.0 size 1800 600

dump_modify viz backcolor white &

acolor Si yellow adiam Si 2.5 &

acolor O red adiam O 2

thermo 250

thermo_style custom step temp etotal vol density

# compute myRDF all rdf 200 Si O

# fix myat all ave/time 10 500 5000 c_myRDF[*] file rdf.dat mode vector

velocity all create 6000 8289 rot yes dist gaussian

fix mynvt all nvt temp 6000 6000 0.1

timestep 0.001

run 10000

fix mynvt all nvt temp 6000 300 0.1

run 30000

unfix mynvt

fix mynpt all npt temp 300 300 0.1 aniso 1 1 1

run 10000

write_data generate.data