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kite175

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# 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


# ÄÜÁ¿×îС»¯
min_style sd
minimize       1.0e-12 1.0e-12  10000 10000

# initial velocities ³ÚÔ¥

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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kite175

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jiaoyixiong: ½ð±Ò+2, ¹ÄÀø½»Á÷ 2012-09-27 19:49:16
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chaizhm: ½ð±Ò+2, лл~ 2012-09-28 09:38:30
ÒýÓûØÌû:
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