编辑 in.lj.billion文件如下所示: # 3d Lennard-Jones melt variable x index 20 variable y index 20 variable z index 20 variable xx equal 20*$x variable yy equal 20*$y variable zz equal 20*$z units lj atom_style atomic lattice fcc 0.8442 region box block 0${xx}0$