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andw0wfm

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# ---------------- Initialize Simulation ---------------------

clear
units metal
dimension 3
boundary p p p
atom_style atomic

timestep 0.001

# ---------------- Create Atoms ---------------------
lattice fcc 4.05 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
region sim_box block 0 45 0 45 0 120 units lattice
create_box 1 sim_box
create_atoms 1 region sim_box
group sim_box region sim_box



# ---------------- Define Interatomic Potential ---------------------
pair_style    eam/fs
pair_coeff    * * Al_mm.eam.fs Al
          

dump                 1 all cfg 1 atomchushi*.cfg id type xs ys zs mass
dump_modify    1 element Pu
run            0
undump         1
# ---------------- Equilibration ---------------------

reset_timestep 0

velocity all create 5 12345 mom yes rot yes dist gaussian
fix equilibration all npt temp 5 5 0.1 iso 0 0 1 drag 1

variable eq  equal "press/10000"
variable eq1 equal "pxx/10000"
variable eq2 equal "pyy/10000"
variable eq3 equal "pzz/10000"

thermo 1000
thermo_style custom step temp etotal ke pe lx ly lz press v_eq v_eq1 v_eq2 v_eq3

dump                 2 all cfg 10000 atomequil*.cfg id type xs ys zs mass c_myPE  c_myKE
dump_modify    2 element Al

run 10000

undump 2
unfix equilibration

# ---------------- Shock ---------------------

change_box all boundary p p s
reset_timestep 0

fix 1 all nve
velocity        right set 0 0 -15 units box
velocity        left set 0 0 15 units box

variable eq  equal "press/10000"
variable eq1 equal "pxx/10000"
variable eq2 equal "pyy/10000"
variable eq3 equal "pzz/10000"

thermo 1000
thermo_style custom step temp etotal ke pe lx ly lz press v_eq v_eq1 v_eq2 v_eq3

#Use cfg for OVITO
dump                3 all cfg 1000 atom*.cfg id type xs ys zs mass c_myPE c_myKE
dump_modify    3 element Al
dump                4 yugongniu cfg 1000 atomquyu*.cfg id type xs ys zs mass c_myPE c_myKE
dump_modify    4 element Al

run 40000
2Â¥2018-07-11 09:55:40
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andw0wfm

Ìú³æ (СÓÐÃûÆø)

3Â¥2018-07-11 10:22:40
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Ìú³æ (СÓÐÃûÆø)

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4Â¥2018-07-11 14:35:41
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