#1. Initialization clear units metal boundary p p p atom_style atomic atom_modify map array sort 0 0.0 variable u uloop 24 #2. Atom definition read_data Initial_frame348.dat #3,Setting pair_style meam pair_coeff * * library.meam Li Si LiSi.meam Li Si neighbor 2.0 bin neigh_modify delay 0 every 20 check no #4. NEB dump 1 all custom 1000 dump.neb.$u id type x y z fix 2 all neb 1 min_style quickmin neb 1e-10 1e-2 200000 30000 200 Final_frame349.dat