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注册: 2020-10-16
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专业: 传热传质学

[交流] 为什么我的模拟结果原子不动已有3人参与

units                metal
dimension                3
boundary                f f p

atom_style             atomic
neighbor                2.0 bin
neigh_modify          every 1  delay 5 check yes

region                box block 0 169 0 168 0 400
create_box             2 box

region                wall_left block 0 4 0 168 0 400
region                wall_right block 164 169 0 168 0 400
region                wall_down block 4 164 0 4 0 400
region                flow block 4 164 4 44 0 400

lattice                fcc  5.738
create_atoms          1 region flow

lattice                fcc  3.483
create_atoms          1 region wall_left
create_atoms          1 region wall_right
create_atoms          1 region wall_down

mass                1 39.948
mass                2 39.948

pair_style             hybrid  lj/cut 8.5  dpd/tstat 86 86 8.5 34387
pair_coeff             1 1 lj/cut 0.0103125 3.4
pair_coeff             1 2 lj/cut 0.00515625 3.4
pair_coeff             2 2 lj/cut 0.00515625 3.4
pair_coeff             1 1 dpd/tstat 0.0672 8.5
comm_modify          vel yes

group                   1 region wall_left
group                   2 region wall_right
group                   3 region wall_down
group                   wall union 1 2 3
group                flow region flow
group                   Ar subtract all wall
set                      group wall type 2

velocity             flow create 86 482748 mom yes rot yes
compute             1 Ar chunk/atom bin/2d x lower 2 y lower 2 units box

velocity             wall set 0.0 0.0 0.0
fix                      1 wall setforce 0.0 0.0 0.0
fix                   5 flow ave/chunk 100 5 500 1 density/mass file c_0.5.profile

timestep                0.005
thermo                1000
thermo_style          custom step temp pe press density etotal

dump                1 all custom 1000 c_0.5.dump id type x y z
run                   310000

想问下为什么我这个in文件跑出来的结果原子完全不动，我明明也对flow原子施加了速度，后来我又试着加上fix  nvt命令，结果原子动的太快也不是想要的结果，有人知道吗。

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