69 lines
1.6 KiB
Plaintext
69 lines
1.6 KiB
Plaintext
# -- Init Section --
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include system.in.init
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boundary p p f
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# -- Atom Definition Section --
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read_data system.data
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# -- Settings Section --
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include system.in.settings
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# -- Run Section --
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timestep 0.0025
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dump 1 all custom 200 traj.lammpstrj id mol type x y z ix iy iz
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thermo_style custom step temp pe etotal
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thermo 100 # time interval for printing out "thermo" data
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# ---- Set up the physical environment ----
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# Add gravity:
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fix fxGrav gMobile gravity 0.05 vector 0 0 -1
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# Create a "ground" surface.
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# This is a repulsive "wall" which particles can bounce off of:
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fix fxWall gMobile wall/lj126 zlo EDGE 1.0 0.8908987181403393 1.0
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# ---- Evolve the system: ----
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# Evolve the (mobile) atoms using ordinary Newton's laws (NVE)
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fix fxNVE gMobile nve
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# IF YOU WANT TO ADD DAMPING, THEN UNCOMMENT THE NEXT LINE:
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#fix fxLan gMobile langevin 0.001 0.001 10000.0 48279
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# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve"
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# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
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# This was not tested.
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# OPTIONAL:
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# For efficient simulation in parallel, try using "fix balance":
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# (This will adjust the spatial decomposition as the distribution of
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# particles changes over time.)
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# http://lammps.sandia.gov/doc/fix_balance.html
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# fix fxBalance gMobile balance 1000 1.1 shift 1000 xy 20 1.1
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# Alternatiely, try this:
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#fix fxBalance gMobile balance 1000 1.2 rcb
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# OPTIONAL: Improve efficiency by omitting the calcuation of interactions
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# between immobile atoms:
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neigh_modify exclude group gImmobile gImmobile
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restart 50000 restart_nvt
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run 200000
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write_data system_after_nvt.data
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