#------------------------- Preparing a-SiO2 using Tersoff ----------------- #--------------------- Variables ------------------------- variable Lx equal 8 variable Ly equal 8 variable Lz equal 8 variable dt equal 0.0005 #---------------------- System parameters ----------------- units metal dimension 3 boundary p p p atom_style charge lattice diamond 7.160000 region simulation_box block 0 ${Lx} 0 ${Ly} 0 ${Lz} create_box 2 simulation_box create_atoms 1 region simulation_box region oxygens_box block 0 ${Lx} 0 ${Ly} 0 ${Lz} lattice custom 7.160000 & basis 0.125 0.125 0.125 & basis 0.125 0.375 0.375 & basis 0.375 0.125 0.375 & basis 0.375 0.375 0.125 & basis 0.125 0.625 0.625 & basis 0.625 0.125 0.625 & basis 0.625 0.625 0.125 & basis 0.125 0.875 0.875 & basis 0.875 0.125 0.875 & basis 0.875 0.875 0.125 & basis 0.375 0.625 0.875 & basis 0.625 0.875 0.375 & basis 0.875 0.375 0.625 & basis 0.625 0.375 0.875 & basis 0.875 0.625 0.375 & basis 0.375 0.875 0.625 create_atoms 2 region oxygens_box mass 1 28.085500 mass 2 15.999400 pair_style tersoff pair_coeff * * SiO.tersoff Si O velocity all create 1800 231144 timestep ${dt} thermo_style custom step temp pe ke etotal press vol lx ly lz density dump 1 all custom 100000 dump.dat id type x y z vx vy vz thermo 1000 #--------------------------- Equilibration ------------------------- fix 1 all npt temp 1800 1800 0.01 iso 1.0 1.0 0.004 drag 2 run 1000000 unfix 1 write_restart restart.* fix 1 all nve run 1000000 unfix 1 write_restart restart.* #------------------------------ Process ------------------------------ fix 1 all npt temp 1800 5000 0.01 iso 1.0 1.0 0.004 drag 2 run 6500000 unfix 1 write_restart restart.* fix 1 all npt temp 5000 5000 0.01 iso 1.0 1.0 0.004 drag 2 run 20000000 unfix 1 write_restart restart.* fix 1 all nve run 1000000 unfix 1 write_restart restart.* fix 1 all npt temp 5000 300 0.01 iso 1.0 1.0 0.004 drag 2 run 94000000 unfix 1 write_restart restart.* fix 1 all npt temp 300 300 0.01 iso 1.0 1.0 0.004 drag 2 run 1000000 unfix 1 write_restart restart.* fix 1 all nve run 1000000 unfix 1 write_restart restart.*