mirror of https://github.com/lammps/lammps.git
35 lines
796 B
Plaintext
35 lines
796 B
Plaintext
variable A string bulkNi
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log $A.log
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boundary p p p
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units metal
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timestep 0.001
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lattice fcc 3.52
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region box block 0 20 0 20 0 20
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create_box 1 box
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create_atoms 1 box
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pair_style none
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mass * 58.71
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atom_modify sort 0 0
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compute XRD all xrd 1.541838 Ni 2Theta 40 80 c 2 2 2 LP 1 echo
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compute SAED all saed 0.0251 Ni Kmax 0.85 Zone 1 0 0 c 0.025 0.025 0.025 &
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dR_Ewald 0.05 echo manual
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fix 1 all ave/histo 1 1 1 40 80 200 c_XRD[1] c_XRD[2] &
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mode vector file $A.hist.xrd
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fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed
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dump 1 all custom 1 $A.dump id x y z
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run 0
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unfix 1
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unfix 2
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uncompute XRD
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uncompute SAED
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