2009-06-23 05:17:38 +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/bonds command
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</H3>
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2013-03-05 02:34:42 +08:00
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<H3>fix reax/c/bonds command
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</H3>
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2009-06-23 05:17:38 +08:00
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<P><B>Syntax:</B>
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</P>
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2012-05-14 23:52:01 +08:00
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<PRE>fix ID group-ID reax/bonds Nevery filename
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2009-06-23 05:17:38 +08:00
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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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2012-05-14 23:52:01 +08:00
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<LI>reax/bonds = style name of this fix command
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2009-06-23 05:17:38 +08:00
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<LI>Nevery = output interval in 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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2013-03-05 02:34:42 +08:00
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<PRE>fix 1 all reax/bonds 100 bonds.tatb
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fix 1 all reax/c/bonds 100 bonds.reaxc
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2012-01-07 04:39:16 +08:00
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</PRE>
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2009-06-23 05:17:38 +08:00
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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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2013-03-05 02:34:42 +08:00
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specified by <A HREF = "pair_reax.html">pair_style reax</A> or
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<A HREF = "pair_reax_c.html">pair_style reax/c</A> in the exact same format as
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the stand-alone ReaxFF code. The bond information
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2012-05-14 23:52:01 +08:00
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is written to <I>filename</I> on timesteps that are multiples of <I>Nevery</I>,
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2013-03-05 02:34:42 +08:00
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including timestep 0. For time-averaged chemical species analysis,
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please see the <A HREF = "fix_species.html">fix species</A> command.
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2009-06-23 05:17:38 +08:00
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</P>
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<P>The format of the output file should be self-explantory.
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</P>
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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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2010-04-03 00:51:06 +08:00
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are relevant to this fix. No global or per-atom quantities are stored
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2011-08-26 01:01:01 +08:00
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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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2009-06-23 05:17:38 +08:00
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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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2012-05-14 23:52:01 +08:00
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<P>The fix reax/bonds command requires that the <A HREF = "pair_reax.html">pair_style
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reax</A> be invoked. This fix is part of the REAX
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package. It is only enabled if LAMMPS was built with that package,
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which also requires the REAX library be built and linked with LAMMPS.
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2013-03-05 02:34:42 +08:00
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The fix reax/c/bonds command 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 USER-REAXC
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package. It is only enabled if LAMMPS was built with that package.
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2012-05-14 23:52:01 +08:00
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See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more
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info.
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2009-06-23 05:17:38 +08:00
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</P>
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<P><B>Related commands:</B>
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</P>
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2013-03-05 02:34:42 +08:00
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<P><A HREF = "pair_reax.html">pair_style reax</A>,
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<A HREF = "pair_reax_c.html">pair_style reax/c</A>,
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<A HREF = "fix_species.html">fix species</A>
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2009-06-23 05:17:38 +08:00
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</P>
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2012-05-14 23:52:01 +08:00
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<P><B>Default:</B> none
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2009-06-23 05:17:38 +08:00
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</P>
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</HTML>
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