2012-05-08 23:52:05 +08:00
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<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
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<HR>
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<H3>fix reax/c/bonds command
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>fix ID group-ID reax/c/bonds Nevery Nrepeat Nfreq filename
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</PRE>
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<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
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<LI>reax/c/bonds = style name of this command
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<LI>Nevery = output interval in timesteps
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<LI>Nrepeat = # of times to use input values for calculating averages
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<LI>Nfreq = calculate averages every this many timesteps
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<LI>filename = name of output file
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>fix 1 all reax/c/bonds 10 10 100 bonds.reaxc
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>Write out the bond information computed by the ReaxFF potential
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specified by <A HREF = "pair_reax_c.html">pair_style reax/c</A>. Bond order values
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are averaged and the bond information is written to <I>filename</I> on
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timesteps that are multiples of <I>Nfreq</I>, including timestep 0.
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2012-05-08 23:52:05 +08:00
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</P>
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<HR>
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<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> 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 <I>Nfreq</I>. The average is over <I>Nrepeat</I>
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quantities, computed in the preceding portion of the simulation every
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<I>Nevery</I> timesteps. <I>Nfreq</I> must be a multiple of <I>Nevery</I> and
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<I>Nevery</I> must be non-zero even if <I>Nrepeat</I> 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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</P>
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<P>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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</P>
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<P>The format of the output file should be self-explanatory. When using
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the same force field file with <A HREF = "pair_reax.html">pair_style reax</A> and
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<A HREF = "pair_reax_c.html">pair_style reax/c</A>, the following commands generate
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the same bond information:
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</P>
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<PRE>fix 1 all reax/bonds <I>N</I> bonds.reax
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fix 1 all reax/c/bonds 1 1 <I>N</I> bonds.reaxc
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</PRE>
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<HR>
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<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
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</P>
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<P>No information about this fix is written to <A HREF = "restart.html">binary restart
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files</A>. None of the <A HREF = "fix_modify.html">fix_modify</A> 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 <A HREF = "Section_howto.html#howto_15">output
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commands</A>. No parameter of this fix can
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be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
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This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
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</P>
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<P><B>Restrictions:</B>
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</P>
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<P>The fix reax/c/bonds requires that the <A HREF = "pair_reax_c.html">pair_style
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reax/c</A> 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 <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
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for more info.
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</P>
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<P><B>Related commands:</B>
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</P>
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2012-05-14 23:31:12 +08:00
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<P><A HREF = "pair_reax_c.html">pair_style reax/c</A>, <A HREF = "fix_reax_bonds.html">fix
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reax/bonds</A>
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</P>
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<P><B>Default:</B> none
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</P>
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</HTML>
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