forked from lijiext/lammps
41 lines
1.2 KiB
Plaintext
41 lines
1.2 KiB
Plaintext
echo both
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units real
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atom_style atomic
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variable L equal 12
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variable l2 equal 6
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variable l equal 4
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variable w equal 2
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lattice fcc 5.405 origin 0.25 0.25 0.25
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region mdInternal block -$l $l -$l $l -$w $w
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boundary f f f # p
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pair_style lj/cut 13.5
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read_data temp.init
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fix ZWALLS all wall/reflect zlo EDGE zhi EDGE
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mass 1 39.95
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pair_coeff 1 1 .238 3.405 13.5
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group internal region mdInternal
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fix AtC internal atc two_temperature Ar_ttm.mat
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fix_modify AtC mesh read gaussianIC2d_tet.mesh
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#fix_modify AtC mesh read gaussianIC2d_tet.exo
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fix_modify AtC mesh write parsed_gaussianIC2d_tet.mesh
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fix_modify AtC mesh output parsed_gaussianIC2d_tetMESH
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fix_modify AtC output gaussianIC2d_tetFE 10 full_text
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fix_modify AtC initial temperature all 20.0
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# NOTE this is only gaussian in x
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fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
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fix_modify AtC fix temperature 11 20.0
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fix_modify AtC fix temperature 12 20.0
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fix_modify AtC control thermal flux
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fix_modify AtC extrinsic exchange on
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fix_modify AtC extrinsic electron_integration explicit 10
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thermo_style custom step temp pe f_AtC[2] f_AtC[4]
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timestep 1.0
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thermo 10
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run 100
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