29 lines
753 B
Plaintext
29 lines
753 B
Plaintext
# Output raw and computed data. This can be used to perform the moment
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# calculation in some external tool and validate our results
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# ---------------------------------------------------------------------
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# create pure copper system
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units metal
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lattice fcc 3.75
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region box block 0 6 0 6 0 6
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create_box 2 box
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timestep 0.002
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create_atoms 1 box
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pair_style eam/alloy
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pair_coeff * * AlCu.eam.alloy Cu Al
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# Initialize to a high temperature, then cool in npt ensemble
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velocity all create 1000.0 6567345
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fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt)
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variable toteng equal "etotal"
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fix 2 all ave/moments 1 10 10 v_toteng mean variance skew kurtosis
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thermo_style custom step etotal f_2[*]
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thermo_modify format float %14.8f
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thermo 1
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run 100
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