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cuteCarl

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专业: 工程热物理相关交叉领域

[求助] lammps 周期边界条件为啥会原子丢失啊

新人，金币不多，请见谅
我什么我使用了周期边界条件，还会出现院子丢失的现象啊
下面是我的in文件

echo          screen
dimension    3
boundary    p p fm
units       metal

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

region       box block 0.0 100.0 0.0 25.0 0.0 200.0
create_box    2 box

region       wall_down block 0.0 100.0 0.0 25.0 0.0 10.0
region       wall_up block 0.0 100.0 0.0 25.0 190.0 200.0
region       wall_shape1 cone z 12.5 12.5 10.0 0.0  10.0 20.0
region       wall_shape2 cone z 37.5 12.5 10.0 0.0  10.0 20.0
region       wall_shape3 cone z 62.5 12.5 10.0 0.0  10.0 20.0
region       wall_shape4 cone z 87.5 12.5 10.0 0.0  10.0 20.0
region       flow block 0.0 100.0 0.0 25.0 10.0 30.0

lattice       fcc 5.738
create_atoms 1 region flow

lattice       fcc 3.483
create_atoms 1 region wall_down
create_atoms 1 region wall_up
create_atoms 1 region wall_shape1
create_atoms 1 region wall_shape2
create_atoms 1 region wall_shape3
create_atoms 1 region wall_shape4

mass          1 39.948
mass          2 39.948

pair_style    hybrid lj/cut  8.5  dpd/tstat  10.0  98.0  8.5 34387
pair_coeff    1 1 lj/cut 0.0103125 3.4
pair_coeff    1 2 lj/cut 0.0505 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_shape1
group 2 region wall_shape2
group 3 region wall_shape3
group 4 region wall_shape4
group 5 region wall_down
group 5 region wall_up
group wall union 1 2 3 4 5 6
group flow region flow
group Ar subtract all wall
set group wall type 2

velocity flow create 86 482748 mom yes rot yes
fix    1 all nvt temp 10.0 98.0 0.02
compute  1 Ar chunk/atom bin/2d y lower 2 z lower 2 units box

velocity wall set 0.0 0.0 0.0
fix    2 wall setforce 0.0 0.0 0.0
fix    3 flow ave/chunk 100 5 500 1 density/mass file new.profile

timestep  0.005
thermo 20
thermo_style custom step temp pe press density etotal

dump    1 all custom 20 new.dump id x y z
run    310000

各位大佬，帮忙看一下吧

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