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boundary s s s
units metal
atom_style full
read_data perfect.data
region left block INF 5 INF INF INF INF
region right block 93 INF INF INF INF INF
group left region left
group right region right
group boundary union left right
group mobile subtract all boundary
# potentials
pair_style airebo 1.92 1 1
pair_coeff * * CH.airebo C
neighbor 2.0 nsq
neigh_modify every 1 delay 0 check yes
# define computes
compute myTemp all temp
compute disp all displace/atom
compute pot all pe/atom
compute ke all ke/atom
compute s1 all stress/atom NULL
compute press all pressure thermo_temp
compute lx all reduce sum c_s1[1]
variable tmp equal "lx"
variable L0 equal ${tmp}
variable strain equal "(lx-v_L0)/v_L0"
thermo_style custom step temp c_myTemp etotal ke pe lz ly lx vol press pxx pyy pzz v_tmp v_L0 v_strain
thermo 100
thermo_modify lost ignore
timestep 0.001
min_style sd
minimize 1.0e-6 1.0e-6 1000 1000
#relax for equilibrium
velocity all create 300 4928459 mom yes rot no
fix 1 all nve
fix 2 all langevin 300.0 300.0 0.08 48279
run 40000
dump 5 all custom 1000 atom.lammpstrj id type x y z vx vy vz xs ys zs c_pot c_ke c_disp[1] c_disp[2]
c_disp[3] c_s1[1] c_s1[2] c_s1[3] c_s1[4] c_s1[5] c_s1[6]
#set the deformation process
velocity boundary set 0.0 0.0 0.0
fix 3 boundary setforce 0.0 0.0 0.0
velocity right set 0.0995 0.0 0.0 sum yes
velocity mobile ramp vx 0.0 0.0995 x 5 93 sum yes
run 2000000 ·µ»ØСľ³æ²é¿´¸ü¶à
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