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33 lines
882 B
Plaintext
33 lines
882 B
Plaintext
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# Relax atoms and box
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units metal
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atom_style atomic
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dimension 3
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boundary p p m
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read_data _DATA_FILE
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pair_style sedrebo-S 0.0 0 0
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pair_coeff * * _POTENTIAL_FILE C
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velocity all create 0. 493838
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compute bond_length all pair/local dist
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compute crd all coord/atom 2.0
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compute atomic_energy all pe/atom
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compute atomic_stress all stress/atom
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variable atomic_pressure atom (c_atomic_stress[1]+c_atomic_stress[2])/2
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fix BL_hist all ave/histo 1 1 1 1.2 2.0 50 c_bond_length file _BOND_LENGTH_HISTOGRAM_FILE mode vector
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timestep 0.0002
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thermo 1
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thermo_style custom step lx ly lz etotal press
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thermo_modify format float %.10f
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dump RDUMP all custom 20000 _OUTPUT_DIR/*.dump id x y z c_crd c_atomic_energy v_atomic_pressure c_atomic_stress[4]
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fix box_deform all box/relax x 0.0 y 0.0 couple none vmax 0.1
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minimize 1.0e-12 1.0e-6 10000 600000
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min_style cg
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