log "C:\one\log\min3.txt" echo screen units real dimension 3 boundary p p p atom_style charge # ----------------- Atom Definition Section ----------------- read_data "C:\one\datafile\min2data.txt" # ----------------- ReaxFF parameters ----------------- pair_style reax/c NULL safezone 2.0 mincap 200 pair_coeff * * ../potentials/ffield.Reax.latest C # ---------------- Settings Section ----------------------- group Graphene type 1 #----------------- Run Section -------------------------- neighbor 2.0 bin neigh_modify delay 0 every 1 check yes timestep 0.25 dump dumpmin3 all custom 5 "C:\one\strj\min3.lammpstrj" id type x y z ix iy iz compute reax all pair reax/c fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 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 5 thermo_style custom step temp press pxx pyy pzz density enthalpy etotal pe ke epair evdwl ecoul 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 lx ly lz # -- Equilibration: part 1: initial minimization -- minimize 1.0e-8 1.0e-8 10000 100000 write_data "C:\one\datafile\min3data.txt" write_restart "C:\one\restart\min3.restart" undump dumpmin3 clear print "min3 is success" jump "C:\one\input\nvt1input.txt"