拉伸in文件

通过一个方柱形铜纳米线进行拉伸模拟，具体in文件如下：

dimension    3

boundary     s s s

units        metal

atom_style   atomic

neighbor 3.0 bin

neigh_modify every 1 delay 0 check yes

pair_style   eam

region box block 0 119.295 0 36.15 0 36.15 units box

create_box 1 box

lattice fcc  3.6150

region Cu block 0 119.295 0 36.15 0 36.15 units box

create_atoms 1 region Cu

pair_coeff * * Cu_u3.eam

region left block INF 0.1 INF INF INF INF units box

group left region left

region right block 119.1 INF INF INF INF INF units box

group right region right

group cu subtract all left right 

timestep 0.002

thermo 100

thermo_style custom step temp pxx pyy pzz

thermo_modify flush yes

velocity cu create 300 5645354 loop local dist gaussian rot yes

dump mydump1 all atom 10000 atom1.lammpstrj

fix fxnvt cu nvt temp 300.0 300.0 0.2

run 100000

fix 1 right move linear 0.01 0.0 0.0 

run 1500000

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