07e3b8c7d7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10696 f3b2605a-c512-4ea7-a41b-209d697bcdaa
39 lines
1.4 KiB
Plaintext
39 lines
1.4 KiB
Plaintext
# This test calculates Hardy fields for a system
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# underdoing dynamics at a finite temperature.
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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.init
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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 field
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fix_modify ATC mesh create 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 fields none
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fix_modify ATC fields add mass_density energy stress temperature kinetic_temperature
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fix_modify ATC fields add velocity thermal_energy kinetic_energy
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fix_modify ATC output nvtFE 100 text
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fix PP internal atc field
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fix_modify PP filter type step # defaults to running
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fix_modify PP filter on
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fix_modify PP mesh create 1 1 1 box p p p
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fix_modify PP atom_element_map eulerian 100
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fix_modify PP fields add mass_density energy stress temperature kinetic_temperature
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fix_modify PP fields add velocity thermal_energy kinetic_energy
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fix_modify PP output nvtPP 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 vol
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timestep 4.0
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reset_timestep 0
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# NOTE fixes performing time integration (init_integrate/final_integrate) should be defined after atc
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fix NVT all nvt temp 30 30 10.0 drag 0.2 tchain 1
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log nvt.log
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run 1000
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