以下为in文件
units metal
dimension 3
boundary p p p
neighbor 3 bin
neigh_modify every 1 delay 0 check yes
atom_style atomic
region box block 0 97.605 0 36.15 0 97.605 units box
create_box 2 box
lattice fcc 3.6150
region base block INF INF INF INF INF 57.84 units box
create_atoms 1 region base units box
lattice fcc 3.6150
region tip block 19.8825 77.7225 INF INF 63 91.92 units box
create_atoms 2 region tip units box
region plane1 plane 48.8025 0 63 -1 0 -1 units box
region plane2 plane 48.8025 0 63 1 0 -1 units box
region plane3 plane 48.8025 0 63 0 0 1 units box
region part1 union 2 plane1 plane2
region part2 intersect 2 part1 plane3
delete_atoms region part2
region fix block INF INF INF INF INF 4 units box
group fix region fix
pair_style eam
pair_coeff * * Cu_u3.eam
group base type 1
group tip type 2
thermo 1000
timestep 0.002
velocity all create 300 38497 loop local dist gaussian mom yes rot yes
velocity fix set 0.0 0.0 0.0 units box
fix 1 fix setforce 0 0 0
fix fxnvt base nvt temp 300 300 0.2
dump mydump all custom 10000 dump.lammpstrj id type x y z
run 200000
fix move tip move linear 0.0 0.0 -0.1 units box
run 80000
了解更多代码详情,请扫描下方二维码
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