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kite175

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[交流] 有人做裂纹模拟的吗？看看我这个裂纹的in文件有什么问题

# 3d Morse crack simulation

units       metal
boundary s s p
atom_style atomic

# create geometry

lattice          fcc 4.05  orient x 1 0 0  orient y 0 1 0 orient z 0 0 1
region box block 0 60 0 40 -0.25 0.25
create_box 5 box
create_atoms 1 box

mass 1 1.0
mass 2 1.0
mass 3 1.0
mass 4 1.0
mass 5 1.0

# Morse potentials

pair_style morse 2.5
pair_coeff * * 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify every 5 delay 0 check yes

# define groups

region          1 block INF INF INF 2 INF INF
group lower region 1
region 2 block INF INF 38 INF INF INF
group upper region 2
group boundary union lower upper
group mobile subtract all boundary

region leftupper block INF 20 20 INF INF INF
region leftlower block INF 20 INF 20 INF INF

region       bonds block  INF 20  19.75 20.25 -0.25 0.25
delete_atoms region  bonds

group leftupper region leftupper
group leftlower region leftlower

group halfupper1 region halfupper1
group halfupper2 region halfupper2

set group leftupper type 3
set group leftlower type 4

set group lower type 1
set group upper type 2

neigh_modify exclude type 3 4
neigh_modify exclude type 1 2

# 能量最小化
min_style sd
minimize    1.0e-12 1.0e-12  10000 10000

# initial velocities 弛豫

compute       new mobile temp
velocity mobile create 0.001 887723 temp new
timestep 0.001
thermo 200
run 10000

velocity upper  set 0.0 0.01 0.0
velocity lower  set 0.0 -0.01 0.0
velocity mobile ramp vy 0.01 0.01 y 20 38 sum yes

# fixes
fix          1 all nve
fix          2 lower setforce  0.0 NULL 0.0
fix          3 upper setforce  0.0 NULL 0.0
# run
thermo 200
thermo_modify temp new

dump 1 all atom 1000 dump.crack.lammpstrj
run 300000

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1楼 2012-08-27 09:17:48

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

tfl03

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小木虫: 金币+0.5, 给个红包，谢谢回帖
zh1987hs: 金币+3, 谢谢 2012-10-01 11:02:11

# 3d Morse crack simulation

units       metal
boundary       s s p
atom_style       atomic

# create geometry

lattice             fcc 4.05  orient x 1 0 0  orient y 0 1 0 orient z 0 0 1
region             box block 0 60 0 40 -0.25 0.25
create_box       5 box
create_atoms       1 box

mass             1 1.0
mass             2 1.0
mass             3 1.0
mass             4 1.0
mass             5 1.0

# Morse potentials

pair_style       morse 2.5
pair_coeff       * * 1.0 1.0 2.5
neighbor       0.3 bin
neigh_modify       every 5 delay 0 check yes

# define groups

region             1 block INF INF INF 2 INF INF
group             lower region 1
region             2 block INF INF 38 INF INF INF
group             upper region 2
group             boundary union lower upper
group             mobile subtract all boundary

region             leftupper block INF 20 20 INF INF INF
region             leftlower block INF 20 INF 20 INF INF

region       bonds block  INF 20  19.75 20.25 -0.25 0.25
delete_atoms region  bonds

group             leftupper region leftupper
group             leftlower region leftlower

group             halfupper1 region halfupper1
group             halfupper2 region halfupper2

set             group leftupper type 3
set             group leftlower type 4

set             group lower type 1
set             group upper type 2

neigh_modify       exclude type 3 4
neigh_modify       exclude type 1 2

# 能量最小化
min_style sd
minimize    1.0e-12 1.0e-12  10000 10000

# initial velocities 弛豫

compute                new mobile temp
velocity       mobile create 0.001 887723 temp new
timestep       0.001
thermo             200
run 10000

velocity       upper  set 0.0 0.01 0.0
velocity       lower  set 0.0 -0.01 0.0
velocity       mobile ramp vy 0.01 0.01 y 20 38 sum yes

# fixes
fix          1 all nve
fix          2 lower setforce  0.0 NULL 0.0
fix          3 upper setforce  0.0 NULL 0.0
# run
thermo             200
thermo_modify       temp new

dump             1 all atom 1000 dump.crack.lammpstrj
run             300000