units real dimension 3 atom_style charge boundary p p p region box block -50 50 -50 50 -50 50 units box region system sphere 0 0 0 20 units box create_box 1 box mass 1 12.0 lattice diamond 3.570 create_atoms 1 region system pair_style reax pair_coeff * * ffield.reax 1 neighbor 2.5 bin neigh_modify every 10 delay 0 check no thermo 1 thermo_modify format float %10.4g dump 1 all custom 1000 dump.al.300.0.lammpstrj id type x y z min_style hftn minimize 1.0e-7 1.0e-3 300 80000 thermo 1000 thermo_modify format float %10.4g timestep 0.5 velocity all create 300 4928459 rot yes dist gaussian fix 1 all nvt temp 300 300 50.0 run 5000