石墨烯拉伸的in文件

单层石墨烯拉伸in文件（lammpstrj）

Data文件：直接可以自己在VMD中生成石墨烯模型，保存为data格式即可# 3d relax simulation

dimension 3

boundary s s s

units metal

atom_style atomic

neighbor 2.0 bin

neigh_modify every 1 delay 0 check yes

read_data my.data

group g-1 type 1

group g-2 type 2

group g-3 type 3

pair_style airebo 3.0 1 1

pair_coeff * * CH.airebo C C C

compute 1 g-2 stress/atom

compute 1x g-2 reduce sum c_1[1]

compute 1y g-2 reduce sum c_1[2]

compute 1z g-2 reduce sum c_1[3]

velocity g-2 create 300 4928459 mom yes rot no

velocity g-1 set 0.0 0.0 0.0 units box

velocity g-3 set 0.0 0.0 0.0 units box

timestep 0.001

fix 1 g-2 nve

fix 2 g-2 langevin 300.0 300.0 0.08 48279

fix 3 g-1 rigid single force 1 off off off torque 1 off off off

fix 4 g-3 rigid single force 1 off off off torque 1 off off off

thermo 100

thermo_style custom step temp pe ke etotal lx ly lz c_1x c_1y c_1z vol dump 1 all atom 100 dump_nve300_mmpstrj dump_modify 1 scale no

run 5000

unfix 1

unfix 2

unfix 3

unfix 4

undump 1

velocity g-3 set 0.5 0.0 0.0 units box

fix 5 g-2 nve

fix 6 g-2 langevin 300.0 300.0 0.08 48279

fix 7 g-1 rigid single force 1 off off off torque 1 off off off fix 8 g-3 rigid single force 1 off off off torque 1 off off off

thermo 100

thermo_style custom step temp pe ke etotal lx ly lz c_1x c_1y c_1z vol dump 2 all atom 100 dump_nve300_mmpstrj dump_modify 2 scale no

run 60000