# parameters for Ni/ZrO2 simulations units real atom_style charge read_data struc.lmp replicate 1 1 1 #pair_style reax 10 0 1 1.0e-10 pair_style reax/c NULL pair_coeff * * ffield.reax 7 compute pe all pe/atom neighbor 2.0 bin neigh_modify every 10 delay 0 check no fix 1 all nve fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c thermo 1 timestep 1.0 compute reax all pair reax/c variable eb equal c_reax[1] variable ea equal c_reax[2] variable elp equal c_reax[3] variable emol equal c_reax[4] variable ev equal c_reax[5] variable epen equal c_reax[6] variable ecoa equal c_reax[7] variable ehb equal c_reax[8] variable et equal c_reax[9] variable eco equal c_reax[10] variable ew equal c_reax[11] variable ep equal c_reax[12] variable efi equal c_reax[13] variable eqeq equal c_reax[14] thermo_style custom step temp epair v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq run 0