units metal atom_style full variable T equal 300 variable P equal 54.697 variable V equal vol variable dt equal 0.001 # setup problem dimension 3 boundary p p p # Create atoms lattice custom 1 a1 4.7589 0.0 0.0 & a2 -2.37945 4.1213283 0.0 & a3 0.0 0.0 12.990 & basis 0.306 0.0 0.25 basis 0.0 0.306 0.25 basis 0.694 0.694 0.25 basis 0.694 0.0 0.75 basis 0.0 0.694 0.75 & basis 0.306 0.306 0.75 basis 0.0 0.0 0.352 basis 0.0 0.0 0.648 basis 0.0 0.0 0.852 basis 0.0 0.0 0.148 & basis 0.639 0.667 0.917 basis 0.333 0.973 0.917 basis 0.027 0.361 0.917 basis 0.027 0.667 0.417 basis 0.333 0.361 0.417 & basis 0.639 0.973 0.417 basis 0.333 0.667 0.019 basis 0.333 0.667 0.315 basis 0.333 0.667 0.519 basis 0.333 0.667 0.815 & basis 0.973 0.333 0.583 basis 0.667 0.639 0.583 basis 0.361 0.027 0.583 basis 0.361 0.333 0.083 basis 0.667 0.027 0.083 & basis 0.973 0.639 0.083 basis 0.667 0.333 0.685 basis 0.667 0.333 0.981 basis 0.667 0.333 0.185 basis 0.667 0.333 0.481 region mysphere sphere 35 65 65 15.0 units box region mysphere1 sphere 65 65 65 15.0 units box region mysphere2 sphere 95 65 65 15.0 units box read_data co2.data #create_box 2 sphere create_atoms 2 region mysphere basis 1 2 basis 2 2 basis 3 2 basis 4 2 basis 5 2 basis 6 2 basis 7 1 basis 8 1 basis 9 1 basis 10 1 & basis 11 2 basis 12 2 basis 13 2 basis 14 2 basis 15 2 basis 16 2 basis 17 1 basis 18 1 basis 19 1 basis 20 1 & basis 21 2 basis 22 2 basis 23 2 basis 24 2 basis 25 2 basis 26 2 basis 27 1 basis 28 1 basis 29 1 basis 30 1 create_atoms 2 region mysphere1 basis 1 2 basis 2 2 basis 3 2 basis 4 2 basis 5 2 basis 6 2 basis 7 1 basis 8 1 basis 9 1 basis 10 1 & basis 11 2 basis 12 2 basis 13 2 basis 14 2 basis 15 2 basis 16 2 basis 17 1 basis 18 1 basis 19 1 basis 20 1 & basis 21 2 basis 22 2 basis 23 2 basis 24 2 basis 25 2 basis 26 2 basis 27 1 basis 28 1 basis 29 1 basis 30 1 create_atoms 2 region mysphere2 basis 1 2 basis 2 2 basis 3 2 basis 4 2 basis 5 2 basis 6 2 basis 7 1 basis 8 1 basis 9 1 basis 10 1 & basis 11 2 basis 12 2 basis 13 2 basis 14 2 basis 15 2 basis 16 2 basis 17 1 basis 18 1 basis 19 1 basis 20 1 & basis 21 2 basis 22 2 basis 23 2 basis 24 2 basis 25 2 basis 26 2 basis 27 1 basis 28 1 basis 29 1 basis 30 1 #Define Potential pair_style hybrid vashishta lj/cut/coul/cut 12.0 lj/cut 8.0 pair_coeff * * vashishta AlO.vashishta Al O NULL NULL pair_coeff 1 3 lj/cut 0.0046847 3.698 pair_coeff 1 4 lj/cut .015 3.566 pair_coeff 2 3 lj/cut 0.0050267 3.749 pair_coeff 2 4 lj/cut 0.009701 3.627 pair_coeff 3 3 lj/cut/coul/cut 0.00242404 2.76 pair_coeff 3 4 lj/cut/coul/cut 0.0041 2.895 pair_coeff 4 4 lj/cut/coul/cut 0.00693777 3.03 bond_style harmonic angle_style harmonic bond_coeff 1 111.302 1.16 angle_coeff 1 12.81 180.0 pair_modify mix arithmetic neighbor 1 bin neigh_modify delay 0 every 1 group co2 type 3 4 group np type 1 2 min_style cg thermo 1000 thermo_style custom step etotal temp vol press density minimize 1e-5 1e-7 5000000 10000000 dump 4 all xyz 100 dump4.xyz # equilibration and thermalization reset_timestep 0 velocity all create $T 102486 mom yes rot yes dist gaussian units box reset_timestep 0 fix NVT all nvt temp $T $T .1 drag 0.2 timestep ${dt} compute gyr np gyration thermo_style custom step c_gyr temp density press pe thermo 1000 run 5000