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zzhwise

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 24.2
散金: 400
帖子: 87
在线: 104.4小时
虫号: 470460
注册: 2007-11-29
性别: GG
专业: 凝聚态物性I:结构、力学和

[求助] 关于使用setforce施加压力相关问题已有1人参与

我使用以下命令，拉动上平板沿着x方向运动，同时给其施加一个沿着z轴负方向的力，为什么它会穿过另一个平板
units          real
dimension       3
boundary       p p p
newton          on
atom_style    atomic

lattice          fcc 4.08
region          box block 0 11 0 11 -10  20
create_box       4 box
region          upboundary  block 0  11 0  11  12 INF  units lattice
region          lowboundary  block 0  11 0  11  INF  -3 units lattice
region          force block 0  11 0  11 9  12 units lattice
region          lower block 0  11 0  11 -3  0 units lattice
region          upper block 0  11 0  11 7  9    units lattice

create_atoms    1  region  lower
create_atoms    1  region  force
mass          1 196.096655
group          lower region lower
group          upper region upper
group          force region force

group          Rigid union force       #拉动组
group          FREEZ union lower
neigh_modify    every 1 delay  10  exclude group Rigid Rigid  #刚体内相互作用不考虑


pair_style    eam

pair_coeff    * * Au_u3_real.eam

neighbor       0.2  bin # rcutoff+0.2
neigh_modify    every 1 delay  10

timestep          2

thermo          200

#结构优化

min_style       sd
minimize       1.0e-4  1.0e-4 10000 1000
timestep          2

#  fix 80  all nve
velocity       upper create 300 12345 mom yes rot no
fix             10 upper nvt temp 300.0 300.0 100.0  #加温
fix             20 Rigid rigid group 1 Rigid force 1 off off on  #刚体，xy方向无力，z方向不取消力
fix             21 Rigid move linear 0.1 0.0  NULL             #右拉
fix             22 Rigid setforce 0.0 0.0 -1.0                #下压
fix             30 FREEZ  setforce 0.0 0.0 0.0                      #固定不动下版

dump 1 all xyz 500 model1.xyz

run 10000

1.png