forked from lijiext/lammps
84 lines
2.9 KiB
Plaintext
84 lines
2.9 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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fix reax/c/bonds command :h3
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[Syntax:]
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fix ID group-ID reax/c/bonds Nevery Nrepeat Nfreq filename :pre
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ID, group-ID are documented in "fix"_fix.html command
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reax/c/bonds = style name of this command
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Nevery = output interval in timesteps
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Nrepeat = # of times to use input values for calculating averages
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Nfreq = calculate averages every this many timesteps
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filename = name of output file :ul
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[Examples:]
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fix 1 all reax/c/bonds 10 10 100 bonds.reaxc :pre
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[Description:]
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Write out the bond information computed by the ReaxFF potential
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specified by "pair_style reax/c"_pair_reax_c.html. Bond order values
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are averaged and the bond information is written to {filename} on
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timesteps that are multiples of {Nfreq}, including timestep 0.
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:line
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The {Nevery}, {Nrepeat}, and {Nfreq} arguments specify on what
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timesteps the input values will be used in order to contribute to the
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average. The final averaged quantities are generated on timesteps
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that are a multiple of {Nfreq}. The average is over {Nrepeat}
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quantities, computed in the preceding portion of the simulation every
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{Nevery} timesteps. {Nfreq} must be a multiple of {Nevery} and
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{Nevery} must be non-zero even if {Nrepeat} is 1. Also, the timesteps
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contributing to the average value cannot overlap, i.e. Nfreq >
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(Nrepeat-1)*Nevery is required.
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For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
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timesteps 90,92,94,96,98,100 will be used to compute the final average
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on timestep 100. Similarly for timesteps 190,192,194,196,198,200 on
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timestep 200, etc.
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The format of the output file should be self-explanatory. When using
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the same force field file with "pair_style reax"_pair_reax.html and
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"pair_style reax/c"_pair_reax_c.html, the following commands generate
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the same bond information:
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fix 1 all reax/bonds {N} bonds.reax
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fix 1 all reax/c/bonds 1 1 {N} bonds.reaxc :pre
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:line
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[Restart, fix_modify, output, run start/stop, minimize info:]
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No information about this fix is written to "binary restart
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files"_restart.html. None of the "fix_modify"_fix_modify.html options
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are relevant to this fix. No global or per-atom quantities are stored
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by this fix for access by various "output
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commands"_Section_howto.html#howto_15. No parameter of this fix can
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be used with the {start/stop} keywords of the "run"_run.html command.
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This fix is not invoked during "energy minimization"_minimize.html.
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[Restrictions:]
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The fix reax/c/bonds requires that the "pair_style
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reax/c"_pair_reax_c.html be invoked. This fix is part of the
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USER-REAXC package. It is only enabled if LAMMPS was built with that
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package. See the "Making LAMMPS"_Section_start.html#start_3 section
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for more info.
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[Related commands:]
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"pair_style reax/c"_pair_reax_c.html, "fix
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reax/bonds"_fix_reax_bonds.html
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[Default:] none
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