32 lines
813 B
Plaintext
32 lines
813 B
Plaintext
units real
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atom_style atomic
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echo both
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dimension 3
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boundary p p p
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lattice fcc 5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
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region box block 0 5 0 5 0 5
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read_data nvt.data
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pair_style lj/cut 13.0
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pair_coeff 1 1 0.2381 3.405
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group internal region box
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fix ATC internal atc hardy
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fix_modify ATC fem create mesh 1 1 1 box p p p
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fix_modify ATC atom_element_map eulerian 100
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fix_modify ATC transfer fields none
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fix_modify ATC transfer fields add density energy stress temperature
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fix_modify ATC transfer output nvtFE 100 text
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thermo 100
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compute_modify thermo_temp extra 0
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thermo_style custom step temp etotal ke pe press
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log nvt.log
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timestep 4.0
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reset_timestep 0
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fix NVT all nvt temp 30 30 10 drag 0.2 tchain 1
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run 1000
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