git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8056 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp
2012-05-14 15:52:01 +00:00
parent 49d037c648
commit ffa4ed0056
4 changed files with 40 additions and 53 deletions

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@ -11,29 +11,25 @@
<H3>fix reax/bonds command <H3>fix reax/bonds command
</H3> </H3>
<H3>fix reax/c/bonds command
</H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>fix ID group-ID style Nevery filename <PRE>fix ID group-ID reax/bonds Nevery filename
</PRE> </PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command <UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
<LI>style = <I>reax/bonds</I> or <I>reax/c/bonds</I> <LI>reax/bonds = style name of this fix command
<LI>Nevery = output interval in timesteps <LI>Nevery = output interval in timesteps
<LI>filename = name of output file <LI>filename = name of output file
</UL> </UL>
<P><B>Examples:</B> <P><B>Examples:</B>
</P> </P>
<PRE>fix 1 all reax/bonds 100 bonds.tatb <PRE>fix 1 all reax/bonds 100 bonds.tatb
fix 1 all reax/c/bonds 100 bonds.reaxc
</PRE> </PRE>
<P><B>Description:</B> <P><B>Description:</B>
</P> </P>
<P>Write out the bond information computed by the ReaxFF potential <P>Write out the bond information computed by the ReaxFF potential
specified by <A HREF = "pair_reax.html">pair_style reax</A> or <A HREF = "pair_reax_c.html">pair_style specified by <A HREF = "pair_reax.html">pair_style reax</A>. The bond information
reax/c</A>. The bond information is written to is written to <I>filename</I> on timesteps that are multiples of <I>Nevery</I>,
<I>filename</I> on timesteps that are multiples of <I>Nevery</I>, including including timestep 0.
timestep 0.
</P> </P>
<P>The format of the output file should be self-explantory. <P>The format of the output file should be self-explantory.
</P> </P>
@ -51,21 +47,18 @@ This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>
</P> </P>
<P><B>Restrictions:</B> <P><B>Restrictions:</B>
</P> </P>
<P>The fix reax/bonds requires that the <A HREF = "pair_reax.html">pair_style reax</A> <P>The fix reax/bonds command requires that the <A HREF = "pair_reax.html">pair_style
be invoked. This fix is part of the REAX package. It is only enabled reax</A> be invoked. This fix is part of the REAX
if LAMMPS was built with that package, which also requires the REAX package. It is only enabled if LAMMPS was built with that package,
library be built and linked with LAMMPS. The fix reax/c/bonds which also requires the REAX library be built and linked with LAMMPS.
requires that the <A HREF = "pair_reax_c.html">pair_style reax/c</A> be invoked, See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more
which is part of the USER-REAXC package. It is only enabled if LAMMPS info.
was built with that package. See the <A HREF = "Section_start.html#start_3">Making
LAMMPS</A> section for more info.
</P> </P>
<P><B>Related commands:</B> <P><B>Related commands:</B>
</P> </P>
<P><A HREF = "pair_reax.html">pair_style reax</A>, <A HREF = "pair_reax_c.html">pair_style reax/c</A> <P><A HREF = "pair_reax.html">pair_style reax</A>, <A HREF = "pair_reaxc_bonds.html">pair_style
reax/c/bonds</A>
</P> </P>
<P><B>Default:</B> <P><B>Default:</B> none
</P>
<P>none
</P> </P>
</HTML> </HTML>

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@ -7,29 +7,26 @@
:line :line
fix reax/bonds command :h3 fix reax/bonds command :h3
fix reax/c/bonds command :h3
[Syntax:] [Syntax:]
fix ID group-ID style Nevery filename :pre fix ID group-ID reax/bonds Nevery filename :pre
ID, group-ID are documented in "fix"_fix.html command ID, group-ID are documented in "fix"_fix.html command
style = {reax/bonds} or {reax/c/bonds} reax/bonds = style name of this fix command
Nevery = output interval in timesteps Nevery = output interval in timesteps
filename = name of output file :ul filename = name of output file :ul
[Examples:] [Examples:]
fix 1 all reax/bonds 100 bonds.tatb fix 1 all reax/bonds 100 bonds.tatb :pre
fix 1 all reax/c/bonds 100 bonds.reaxc :pre
[Description:] [Description:]
Write out the bond information computed by the ReaxFF potential Write out the bond information computed by the ReaxFF potential
specified by "pair_style reax"_pair_reax.html or "pair_style specified by "pair_style reax"_pair_reax.html. The bond information
reax/c"_pair_reax_c.html. The bond information is written to is written to {filename} on timesteps that are multiples of {Nevery},
{filename} on timesteps that are multiples of {Nevery}, including including timestep 0.
timestep 0.
The format of the output file should be self-explantory. The format of the output file should be self-explantory.
@ -47,19 +44,16 @@ This fix is not invoked during "energy minimization"_minimize.html.
[Restrictions:] [Restrictions:]
The fix reax/bonds requires that the "pair_style reax"_pair_reax.html The fix reax/bonds command requires that the "pair_style
be invoked. This fix is part of the REAX package. It is only enabled reax"_pair_reax.html be invoked. This fix is part of the REAX
if LAMMPS was built with that package, which also requires the REAX package. It is only enabled if LAMMPS was built with that package,
library be built and linked with LAMMPS. The fix reax/c/bonds which also requires the REAX library be built and linked with LAMMPS.
requires that the "pair_style reax/c"_pair_reax_c.html be invoked, See the "Making LAMMPS"_Section_start.html#start_3 section for more
which is part of the USER-REAXC package. It is only enabled if LAMMPS info.
was built with that package. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
[Related commands:] [Related commands:]
"pair_style reax"_pair_reax.html, "pair_style reax/c"_pair_reax_c.html "pair_style reax"_pair_reax.html, "pair_style
reax/c/bonds"_pair_reaxc_bonds.html
[Default:] [Default:] none
none

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@ -13,10 +13,10 @@
</H3> </H3>
<P><B>Syntax:</B> <P><B>Syntax:</B>
</P> </P>
<PRE>fix ID group-ID style Nevery Nrepeat Nfreq filename <PRE>fix ID group-ID reax/c/bonds Nevery Nrepeat Nfreq filename
</PRE> </PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command <UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
<LI>style = <I>reax/c/bonds</I> <LI>reax/c/bonds = style name of this command
<LI>Nevery = output interval in timesteps <LI>Nevery = output interval in timesteps
<LI>Nrepeat = # of times to use input values for calculating averages <LI>Nrepeat = # of times to use input values for calculating averages
<LI>Nfreq = calculate averages every this many timesteps <LI>Nfreq = calculate averages every this many timesteps

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@ -10,10 +10,10 @@ fix reax/c/bonds command :h3
[Syntax:] [Syntax:]
fix ID group-ID style Nevery Nrepeat Nfreq filename :pre fix ID group-ID reax/c/bonds Nevery Nrepeat Nfreq filename :pre
ID, group-ID are documented in "fix"_fix.html command ID, group-ID are documented in "fix"_fix.html command
style = {reax/c/bonds} reax/c/bonds = style name of this command
Nevery = output interval in timesteps Nevery = output interval in timesteps
Nrepeat = # of times to use input values for calculating averages Nrepeat = # of times to use input values for calculating averages
Nfreq = calculate averages every this many timesteps Nfreq = calculate averages every this many timesteps