#---------- initialize ------------- log sdep.log dimension 3 units real boundary p p p atom_modify map array sort 0 2.0 atom_style charge #----------- geometry -------------- lattice fcc 4.05 region box block 0 10 0 10 0 18 region substrate block 0 10 0 10 2 10 region deposit block 0 10 0 10 10 18 region bottom block 0 10 0 10 2 4 create_box 2 box create_atoms 1 region substrate # Al substrate mass 1 26.98 mass 2 16.0 group freeze region bottom # constrain bottom 2 layers #-----------------settings---------------------- neighbor 2.5 bin neigh_modify every 10 delay 0 check no pair_style reax/c al_control # checkqeq no pair_coeff * * ffield.reax.Al 7 3 fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c fix 4 freeze setforce 0.0 0.0 0.0 run 0 #----------------- add oxygens -------------------------------- #---------- 10 atoms with random positions ------------------ create_atoms 2 random 10 2346 deposit #--------------------- O2 --------------------------------------- #create_atoms 2 single 18 22 50 units box #create_atoms 2 single 19.21 22 50 units box group oxygens type 2 velocity all create 300.0 2436254 dist gaussian velocity oxygens set NULL NULL -0.002 units box fix 7 all npt temp 300.0 300.0 100.0 iso 0.0 0.0 100.0 dump o_info oxygens custom 10 vel.xyz id vx vy vz x y z q thermo_style custom step temp etotal press atoms thermo_modify lost warn thermo 10 timestep 0.1 run 1000