units metal # A 3 Dimenstional simulation: dimension 3 # Periodic in x y z : boundary p p p atom_style atomic # Tell Lammps to read the cofiguration from data.in read_data data.in # Define the potential pair_style tersoff # Set a Tersoff between all atoms in the system using the # parmaters in the file si.tersoff pair_coeff * * SiO.tersoff O(M) Si(M) neighbor 4 bin neigh_modify every 1 delay 0 check yes velocity all create 300 12345 rot yes mom yes dist gaussian thermo 50 thermo_style custom step temp epair etotal press thermo_modify lost ignore flush yes dump snapshoot all atom 50 asio2.lammpstrj dump_modify snapshoot pad 3 fix 1 all nvt temp 300 6000 0.1 run 5000 fix 1 all nvt temp 6000 6000 0.1 run 5000 fix 1 all nvt temp 6000 300 0.1 run 20000 fix 1 all nvt temp 300 300 0.1 run 5000 fix 2 all npt iso 1.0 1.0 0.1 temp 300.0 300.0 0.01 run 5000 -----------------------------------------------------------------------------------------------