m# input file for silica glass

units real
dimension 3
boundary p p p
atom_style charge
#create atoms
lattice custom 15.5000 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 &
basis 0.0 0.0 0.0
region my_box block 0 35.1 0 35.1 0 35.1
create_box 2 my_box
create_atoms 1 random 144 12345 my_box
create_atoms 2 random 288 6789 my_box
mass 1 28.8855 #Si
mass 2 15.9994 #O
set type 1 charge 2.4 #Si
set type 2 charge -1.2 #O
velocity all create 100 28459 rot yes dist gaussian mom yes
#potential
include pot.dat
#outputs
thermo 100
thermo_style custom step temp pe press vol lx density
dump 2 all custom 1000 md.lammpstrj id type x y z
# initial minimisation
minimize 1.0e-10 1.0e-10 100000 100000
# Initial mixing
fix 1 all nvt temp 2700 2700 100
run 200000
unfix 1
fix 1 all npt temp 2700 2700 100 iso 0 0 1000
run 100000
unfix 1
# cooling at K/ps
fix 1 all npt temp 2700 300 100 iso 0 0 1000
run 2400000
unfix 1
# final relaxation
fix 1 all npt temp 300 300 100 iso 0 0 1000
run 100000
unfix 1
write_data S300K.dat
write_restart s300K.rest