dump 2 all custom 10000 Ox0npt1b${start_temp}k.trj id type element xu yu zu vx vy vz fx fy fz dump_modify 2 element Na S P sort id 如果文件特别大，建议改成 dump 2 all custom 10000 Ox0npt1b${start_temp}k. * id type element xu yu zu vx vy vz fx fy fz dump_modify 2 element Na S P sort id