# melting nasglass

# input file to generate a nasglass
units		         real
dimension        3
boundary         p p p

# read data
atom_style       charge
read_data        data.NAS

# potential
pair_style       hybrid/overlay buck/coul/long 8.0 12.0 table linear 8000
pair_coeff       * * buck/coul/long 0.0 1.0 0.0
pair_coeff       1 2 buck/coul/long 13702.91 0.193817 54.681
pair_coeff       2 2 buck/coul/long 2029.22 0.343645 192.58
pair_coeff       2 3 buck/coul/long 12201.42 0.195628 31.997
pair_coeff       2 4 buck/coul/long 4383.756 0.243838 30.7
pair_coeff       * * table blank.table V_LJ
pair_coeff       1 2 table Si_O.table V_LJ 1.1678 
pair_coeff       2 2 table O_O.table V_LJ 1.9055
pair_coeff       2 3 table Al_O.table V_LJ 1.0239
pair_coeff       2 4 table Na_O.table V_LJ 1.1720

# HD parameters
kspace_style	   ewald 1.0e-6
neighbor	       2.0 bin
neigh_modify	   every 1 check yes
timestep         1.0

# outputs
thermo           100
thermo_style     custom step temp pe press vol lx density
dump             1 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 300 300 100
run              100000
unfix            1

fix              1 all npt temp 300 300 100 iso 0 0 1000
run              100000
unfix            1

fix              1 all nvt temp 3000 3000 100
run              100000
unfix            1

fix              1 all npt temp 3000 3000 100 iso 0 0 1000
run              100000
unfix            1

# cooling at 1K/ps
fix              1 all npt temp 3000 300 100 iso 0 0 1000
run              2700000
unfix            1

# final relaxation
fix              1 all npt temp 300 300 100 iso 0 0 1000
run              100000
unfix            1

# collect data
dump             1 all custom 50 data.lammpstrj id type x y z
fix              1 all npt temp 300 300 100 iso 0 0 1000
run              2500
unfix            1

write_data       S300K.dat
write_restart    S300K.rest