dimension 3 units real atom_style full boundary p p p timestep 0.5 variable data string al2o3_trimmed read_data ${data} thermo 1 velocity all create 300 98756 #Forcefields pair_style reax/c NULL checkqeq yes pair_coeff * * ffield.reax.txt O Al fix 37 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c #NVT fix 1 all nvt temp 300 300 $(100*dt) thermo 10 thermo_style custom step pe ke etotal temp press dump 1 all custom 1 md.dump_${data} id mass type x y z dump_modify 1 element O Al run 100 write_data ${data}_endofrun