log log.deposit clear units real dimension 3 atom_style full boundary p p p variable Zmin equal -5*2.835 variable Zmax equal 5*2.835-0.001 variable Ymin equal -5*2.835-0.001 variable Ymax equal 5*2.835 variable Xmin equal -5*2.835-0.001 variable Xmax equal 5*2.835 variable Zmaxbox equal v_Zmax+20 variable Zminbox equal v_Zmin-20 region box block ${Xmin} ${Xmax} ${Ymin} ${Ymax} ${Zminbox} ${Zmaxbox} units box create_box 2 box bond/types 1 extra/bond/per/atom 1 lattice bcc 2.835 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 region substrate block ${Xmin} ${Xmax} ${Ymin} ${Ymax} ${Zmin} ${Zmax} units box create_atoms 1 region substrate pair_style reax/c NULL pair_coeff * * ffield.reax.Fe_O_C_H Fe O mass 1 55.8450 mass 2 15.9990 fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c neighbor 2.5 bin neigh_modify every 1 delay 1 check yes compute eng all pe/atom compute eatoms all reduce sum c_eng compute charge all property/atom q compute totalcharge all reduce sum c_charge velocity all create 300 482748 units box fix nvteq all nvt temp 300 300 100 drag 1 thermo 20 thermo_style custom step atoms temp c_eatoms c_totalcharge pxx pyy pzz xlo xhi ylo yhi zlo zhi dump 1 all custom 10000 dump.equilibrium_molecule.* id type x y z c_eng vx vy vz c_charge timestep 1 run 5000 undump 1 unfix nvteq fix nvt all nvt temp 300 300 10 drag 1 reset_timestep 0 molecule Oxygen O2.txt region slab block -1 1 -1 1 18 19 units box fix deposit all deposit 1 0 30000 12345 region slab near 1.0 mol Oxygen units box dump 2 all custom 200 dump.deposit_molecule_T=500.* id type x y z c_eng vx vy vz c_charge timestep 0.1 run 1 group addatoms type 2 group substrate type 1 velocity addatoms create 500 482748 units box thermo_style custom step atoms temp c_eatoms c_totalcharge fix 2 addatoms temp/rescale 5 300 300 5 1 fix 4 substrate temp/rescale 5 300 300 5 1 run 100000