57 lines
1.5 KiB
Plaintext
57 lines
1.5 KiB
Plaintext
echo both
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units real
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atom_style atomic
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lattice fcc 5.405 origin 0.25 0.25 0.25
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region mdRegion block -12 12 -3 3 -3 3
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region mdInternal block -10 10 -3 3 -3 3
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# create atoms
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boundary f p p
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create_box 1 mdRegion
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create_atoms 1 region mdRegion
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mass 1 39.95
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pair_style lj/cut 13.5
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pair_coeff 1 1 .238 3.405 13.5
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# specify interal/ghost atoms
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group internal region mdInternal
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velocity internal create 40 87287 mom yes loop geom # <<< NOTE
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neighbor 5. bin
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neigh_modify every 10 delay 0 check no
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# ID group atc PhysicsType ParameterFile
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fix AtC internal atc two_temperature Ar_ttm.mat
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fix_modify AtC mesh read gaussianIC1d_hex.mesh
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# fix a temperature
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fix_modify AtC fix temperature all 20.0
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fix_modify AtC initial temperature all 20.0
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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 electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
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# turn on thermostat
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fix_modify AtC extrinsic exchange off
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fix_modify AtC control thermal rescale 10
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# equilibrate MD field
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timestep 5.0
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thermo 10
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#output
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fix_modify AtC output gaussianIC1d_hexFE 10 text
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# change thermostat
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fix_modify AtC unfix temperature all
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fix_modify AtC unfix electron_temperature all
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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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# run with FE
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thermo_style custom step temp pe f_AtC[2] f_AtC[4]
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reset_timestep 0
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run 100 # 400
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