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sjplimp 2012-05-14 15:52:01 +00:00
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commit ffa4ed0056
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37
doc/fix_reax_bonds.html
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@ -11,29 +11,25 @@
<H3>fix reax/bonds command
</H3>
<H3>fix reax/c/bonds command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>fix ID group-ID style Nevery filename
<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>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>filename = name of output file
</UL>
<P><B>Examples:</B>
</P>
<PRE>fix 1 all reax/bonds 100 bonds.tatb
fix 1 all reax/c/bonds 100 bonds.reaxc
<PRE>fix 1 all reax/bonds 100 bonds.tatb
</PRE>
<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> or <A HREF = "pair_reax_c.html">pair_style
reax/c</A>. The bond information is written to
<I>filename</I> on timesteps that are multiples of <I>Nevery</I>, including
timestep 0.
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>
@ -51,21 +47,18 @@ This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>
</P>
<P><B>Restrictions:</B>
</P>
<P>The fix reax/bonds 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. The fix reax/c/bonds
requires that the <A HREF = "pair_reax_c.html">pair_style reax/c</A> be invoked,
which is part of the USER-REAXC package. It is only enabled if LAMMPS
was built with that package. See the <A HREF = "Section_start.html#start_3">Making
LAMMPS</A> section for more info.
<P>The fix reax/bonds command 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#start_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>, <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><B>Default:</B>
</P>
<P>none
<P><B>Default:</B> none
</P>
</HTML>

36
doc/fix_reax_bonds.txt
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@ -7,29 +7,26 @@
:line
fix reax/bonds command :h3
fix reax/c/bonds command :h3
[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
style = {reax/bonds} or {reax/c/bonds}
reax/bonds = style name of this fix command
Nevery = output interval in timesteps
filename = name of output file :ul
[Examples:]
fix 1 all reax/bonds 100 bonds.tatb
fix 1 all reax/c/bonds 100 bonds.reaxc :pre
fix 1 all reax/bonds 100 bonds.tatb :pre
[Description:]
Write out the bond information computed by the ReaxFF potential
specified by "pair_style reax"_pair_reax.html or "pair_style
reax/c"_pair_reax_c.html. The bond information is written to
{filename} on timesteps that are multiples of {Nevery}, including
timestep 0.
specified by "pair_style reax"_pair_reax.html. The bond information
is written to {filename} on timesteps that are multiples of {Nevery},
including timestep 0.
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:]
The fix reax/bonds requires that the "pair_style reax"_pair_reax.html
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. The fix reax/c/bonds
requires that the "pair_style reax/c"_pair_reax_c.html be invoked,
which is part of the USER-REAXC package. It is only enabled if LAMMPS
was built with that package. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
The fix reax/bonds command requires that the "pair_style
reax"_pair_reax.html 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 "Making LAMMPS"_Section_start.html#start_3 section for more
info.
[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:]
none
[Default:] none

10
doc/fix_reaxc_bonds.html
View File

@ -13,10 +13,10 @@
</H3>
<P><B>Syntax:</B>
</P>
<PRE>fix ID group-ID style Nevery Nrepeat Nfreq filename
<PRE>fix ID group-ID reax/c/bonds Nevery Nrepeat Nfreq filename
</PRE>
<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>Nrepeat = # of times to use input values for calculating averages
<LI>Nfreq = calculate averages every this many timesteps
@ -29,7 +29,7 @@
<P><B>Description:</B>
</P>
<P>Write out the bond information computed by the ReaxFF potential
specified by <A HREF = "pair_reax_c.html">pair_style reax/c</A>. Bond order values
specified by <A HREF = "pair_reax_c.html">pair_style reax/c</A>. Bond order values
are averaged and the bond information is written to <I>filename</I> on
timesteps that are multiples of <I>Nfreq</I>, including timestep 0.
</P>
@ -50,7 +50,7 @@ timesteps 90,92,94,96,98,100 will be used to compute the final average
on timestep 100. Similarly for timesteps 190,192,194,196,198,200 on
timestep 200, etc.
</P>
<P>The format of the output file should be self-explanatory. When using
<P>The format of the output file should be self-explanatory. When using
the same force field file with <A HREF = "pair_reax.html">pair_style reax</A> and
<A HREF = "pair_reax_c.html">pair_style reax/c</A>, the following commands generate
the same bond information:
@ -75,7 +75,7 @@ This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>
<P>The fix reax/c/bonds requires that the <A HREF = "pair_reax_c.html">pair_style
reax/c</A> be invoked. This fix is part of the
USER-REAXC package. It is only enabled if LAMMPS was built with that
package. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
package. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
for more info.
</P>
<P><B>Related commands:</B>

10
doc/fix_reaxc_bonds.txt
View File

@ -10,10 +10,10 @@ fix reax/c/bonds command :h3
[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
style = {reax/c/bonds}
reax/c/bonds = style name of this command
Nevery = output interval in timesteps
Nrepeat = # of times to use input values for calculating averages
Nfreq = calculate averages every this many timesteps
@ -26,7 +26,7 @@ fix 1 all reax/c/bonds 10 10 100 bonds.reaxc :pre
[Description:]
Write out the bond information computed by the ReaxFF potential
specified by "pair_style reax/c"_pair_reax_c.html. Bond order values
specified by "pair_style reax/c"_pair_reax_c.html. Bond order values
are averaged and the bond information is written to {filename} on
timesteps that are multiples of {Nfreq}, including timestep 0.
@ -47,7 +47,7 @@ timesteps 90,92,94,96,98,100 will be used to compute the final average
on timestep 100. Similarly for timesteps 190,192,194,196,198,200 on
timestep 200, etc.
The format of the output file should be self-explanatory. When using
The format of the output file should be self-explanatory. When using
the same force field file with "pair_style reax"_pair_reax.html and
"pair_style reax/c"_pair_reax_c.html, the following commands generate
the same bond information:
@ -72,7 +72,7 @@ This fix is not invoked during "energy minimization"_minimize.html.
The fix reax/c/bonds requires that the "pair_style
reax/c"_pair_reax_c.html be invoked. This fix is part of the
USER-REAXC package. It is only enabled if LAMMPS was built with that
package. See the "Making LAMMPS"_Section_start.html#start_3 section
package. See the "Making LAMMPS"_Section_start.html#start_3 section
for more info.
[Related commands:]