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# lmp_linux -i run.in.npt
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# (assuming lmp_linux is the name of your lammps binary)
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# -- Prerequisite Input Files: --
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# systen.data, system.in.init, system.in.settings, system.in.sw
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# You can generate these files with this command:
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# moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt
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# ---------------------------------
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# ----- Init Section -----
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include system.in.init
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# ----- Atom Definition Section -----
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# ----- Settings Section -----
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include system.in.settings
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# ----- Run Section -----
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# -- minimization protocol --
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# Note: The minimization step is not necessary in this example. However
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# in general, it's always a good idea to minimize the system beforehand.
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minimize 1.0e-5 1.0e-7 100000 400000
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# -- simulation protocol --
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timestep 2.0 # <- This can be increased to 5.0 or 10.0 for bulk water
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dump 1 all custom 500 traj_npt.lammpstrj id mol type x y z ix iy iz
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fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
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thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
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thermo 500 # time interval for printing out "thermo" data
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write_data system_after_npt.data
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# (The "write_restart" and "read_restart" commands were buggy in 2012,
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# but they should work also.)