39 lines
990 B
Plaintext
39 lines
990 B
Plaintext
# ------------------------------- Initialization Section --------------------
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include system.in.init
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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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#
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# Some of the run-settings below were stolen from:
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#
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# http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression
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# EQUILIBRATION
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reset_timestep 0
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timestep 0.001
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velocity all create 300 12345 mom yes rot no
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fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1
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# Output files
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thermo 100
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thermo_style custom step ke pe press
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dump dCoords all custom 100 traj.lammpstrj id type x y z ix iy iz
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run 20000
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# Run for at least 10 picosecond (assuming 1 fs timestep)
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run 10000
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######################################
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# SIMULATION DONE
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print "All done"
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