2009-06-23 05:17:38 +08:00
|
|
|
<HTML>
|
|
|
|
|
<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>
|
|
|
|
|
</CENTER>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<HR>
|
|
|
|
|
|
|
|
|
|
<H3>fix reax/bonds command
|
|
|
|
|
</H3>
|
|
|
|
|
<P><B>Syntax:</B>
|
|
|
|
|
</P>
|
|
|
|
|
<PRE>fix ID group-ID reax/bonds Nevery filename
|
|
|
|
|
</PRE>
|
|
|
|
|
<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
|
|
|
|
|
<LI>reax/bonds = style name of this fix command
|
|
|
|
|
<LI>Nevery = output interval in timesteps
|
|
|
|
|
<LI>filename = name of output file
|
|
|
|
|
</UL>
|
|
|
|
|
<P><B>Examples:</B>
|
|
|
|
|
</P>
|
|
|
|
|
<P>fix 1 all reax/bonds 100 bonds.tatb
|
|
|
|
|
</P>
|
|
|
|
|
<P><B>Description:</B>
|
|
|
|
|
</P>
|
|
|
|
|
<P>Write out the bond information computed by the ReaxFF potential
|
|
|
|
|
specified by <A HREF = "pair_reax.html">pair_style reax</A>. The bond information
|
|
|
|
|
is written to <I>filename</I> on timesteps that are multiples of <I>Nevery</I>,
|
|
|
|
|
including timestep 0.
|
|
|
|
|
</P>
|
|
|
|
|
<P>The format of the output file should be self-explantory.
|
|
|
|
|
</P>
|
|
|
|
|
<HR>
|
|
|
|
|
|
|
|
|
|
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
|
|
|
|
|
</P>
|
|
|
|
|
<P>No information about this fix is written to <A HREF = "restart.html">binary restart
|
|
|
|
|
files</A>. None of the <A HREF = "fix_modify.html">fix_modify</A> options
|
2010-04-03 00:51:06 +08:00
|
|
|
are relevant to this fix. No global or per-atom quantities are stored
|
|
|
|
|
by this fix for access by various <A HREF = "Section_howto.html#4_15">output
|
2009-06-23 05:17:38 +08:00
|
|
|
commands</A>. No parameter of this fix can be
|
|
|
|
|
used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
|
|
|
|
|
This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
|
|
|
|
|
</P>
|
|
|
|
|
<P><B>Restrictions:</B>
|
|
|
|
|
</P>
|
|
|
|
|
<P>This fix requires that the <A HREF = "pair_reax.html">pair_style reax</A> be
|
|
|
|
|
invoked. This fix is part of the "reax" package. It is only enabled
|
|
|
|
|
if LAMMPS was built with that package, which also requires the REAX
|
|
|
|
|
library be built and linked with LAMMPS. See the <A HREF = "Section_start.html#2_3">Making
|
|
|
|
|
LAMMPS</A> section for more info.
|
|
|
|
|
</P>
|
|
|
|
|
<P><B>Related commands:</B>
|
|
|
|
|
</P>
|
|
|
|
|
<P><A HREF = "pair_reax.html">pair_style reax</A>
|
|
|
|
|
</P>
|
|
|
|
|
<P><B>Default:</B>
|
|
|
|
|
</P>
|
|
|
|
|
<P>none
|
|
|
|
|
</P>
|
|
|
|
|
</HTML>
|
