#---------initialization--------- units real dimension 3 processors * * * boundary p p p atom_style charge read_data struc.data #--------force-field------------ pair_style reax/c NULL pair_coeff * * ffield.reax 1 2 3 4 5 6 7 8 9 10 11 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] #-----------settings------------ timestep 0.1 velocity all create 1500 11 thermo 1 thermo_style custom step atoms vol temp epair etotal press 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 fix 1 all nve fix 2 all temp/berendsen 1500 1500 250 fix 3 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c dump 1 all atom 10 dump.reax.lammpstrj dump_modify 1 scale no #------------run------------ neighbor 2.0 bin neigh_modify every 10 restart 25 *.restart run 100