mirror of https://github.com/lammps/lammps.git
Added fix reax/c/bonds
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8052 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
parent
585eaa3bee
commit
ba52ecd66e
|
|
@ -0,0 +1,88 @@
|
|||
<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/c/bonds command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>fix ID group-ID style 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>Nevery = output interval in timesteps
|
||||
<LI>Nrepeat = # of times to use input values for calculating averages
|
||||
<LI>Nfreq = calculate averages every this many timesteps
|
||||
<LI>filename = name of output file
|
||||
</UL>
|
||||
<P><B>Examples:</B>
|
||||
</P>
|
||||
<PRE>fix 1 all reax/c/bonds 10 10 100 bonds.reaxc
|
||||
</PRE>
|
||||
<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
|
||||
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>
|
||||
<HR>
|
||||
|
||||
<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
|
||||
timesteps the input values will be used in order to contribute to the
|
||||
average. The final averaged quantities are generated on timesteps
|
||||
that are a multiple of <I>Nfreq</I>. The average is over <I>Nrepeat</I>
|
||||
quantities, computed in the preceding portion of the simulation every
|
||||
<I>Nevery</I> timesteps. <I>Nfreq</I> must be a multiple of <I>Nevery</I> and
|
||||
<I>Nevery</I> must be non-zero even if <I>Nrepeat</I> is 1. Also, the timesteps
|
||||
contributing to the average value cannot overlap, i.e. Nfreq >
|
||||
(Nrepeat-1)*Nevery is required.
|
||||
</P>
|
||||
<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
|
||||
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
|
||||
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:
|
||||
</P>
|
||||
<PRE>fix 1 all reax/bonds <I>N</I> bonds.reax
|
||||
fix 1 all reax/c/bonds 1 1 <I>N</I> bonds.reaxc
|
||||
</PRE>
|
||||
<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
|
||||
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#howto_15">output
|
||||
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>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 for more info.
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
</P>
|
||||
<P><A HREF = "pair_reax_c.html">pair_style reax/c</A>, <A HREF = "fix_reax_bonds.html">fix reax/bonds</A>
|
||||
</P>
|
||||
<P><B>Default:</B>
|
||||
</P>
|
||||
<P>none
|
||||
</P>
|
||||
</HTML>
|
||||
|
|
@ -0,0 +1,83 @@
|
|||
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
|
||||
|
||||
:link(lws,http://lammps.sandia.gov)
|
||||
:link(ld,Manual.html)
|
||||
:link(lc,Section_commands.html#comm)
|
||||
|
||||
:line
|
||||
|
||||
fix reax/c/bonds command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
fix ID group-ID style Nevery Nrepeat Nfreq filename :pre
|
||||
|
||||
ID, group-ID are documented in "fix"_fix.html command
|
||||
style = {reax/c/bonds}
|
||||
Nevery = output interval in timesteps
|
||||
Nrepeat = # of times to use input values for calculating averages
|
||||
Nfreq = calculate averages every this many timesteps
|
||||
filename = name of output file :ul
|
||||
|
||||
[Examples:]
|
||||
|
||||
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
|
||||
are averaged and the bond information is written to {filename}
|
||||
on timesteps that are multiples of {Nfreq}, including timestep 0.
|
||||
|
||||
:line
|
||||
|
||||
The {Nevery}, {Nrepeat}, and {Nfreq} arguments specify on what
|
||||
timesteps the input values will be used in order to contribute to the
|
||||
average. The final averaged quantities are generated on timesteps
|
||||
that are a multiple of {Nfreq}. The average is over {Nrepeat}
|
||||
quantities, computed in the preceding portion of the simulation every
|
||||
{Nevery} timesteps. {Nfreq} must be a multiple of {Nevery} and
|
||||
{Nevery} must be non-zero even if {Nrepeat} is 1. Also, the timesteps
|
||||
contributing to the average value cannot overlap, i.e. Nfreq >
|
||||
(Nrepeat-1)*Nevery is required.
|
||||
|
||||
For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
|
||||
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 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:
|
||||
|
||||
fix 1 all reax/bonds {N} bonds.reax
|
||||
fix 1 all reax/c/bonds 1 1 {N} bonds.reaxc :pre
|
||||
|
||||
:line
|
||||
|
||||
[Restart, fix_modify, output, run start/stop, minimize info:]
|
||||
|
||||
No information about this fix is written to "binary restart
|
||||
files"_restart.html. None of the "fix_modify"_fix_modify.html options
|
||||
are relevant to this fix. No global or per-atom quantities are stored
|
||||
by this fix for access by various "output
|
||||
commands"_Section_howto.html#howto_15. No parameter of this fix can
|
||||
be used with the {start/stop} keywords of the "run"_run.html command.
|
||||
This fix is not invoked during "energy minimization"_minimize.html.
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
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 for more info.
|
||||
|
||||
[Related commands:]
|
||||
|
||||
"pair_style reax/c"_pair_reax_c.html, "fix reax/bonds"_fix_reax_bonds.html
|
||||
|
||||
[Default:]
|
||||
|
||||
none
|
||||
Loading…
Reference in New Issue