<li><pclass="first">ID, group-ID are documented in <aclass="reference internal"href="compute.html"><spanclass="doc">compute</span></a> command</p>
</li>
<li><pclass="first">bond/local = style name of this compute command</p>
</li>
<li><pclass="first">one or more values may be appended</p>
</li>
<li><pclass="first">value = <em>dist</em> or <em>engpot</em> or <em>force</em> or <em>engvib</em> or <em>engrot</em> or <em>engtrans</em> or <em>omega</em> or <em>velvib</em></p>
<preclass="literal-block">
<em>dist</em> = bond distance
<em>engpot</em> = bond potential energy
<em>force</em> = bond force
</pre>
<preclass="literal-block">
<em>engvib</em> = bond kinetic energy of vibration
<em>engrot</em> = bond kinetic energy of rotation
<em>engtrans</em> = bond kinetic energy of translation
<em>omega</em> = magnitude of bond angular velocity
<em>velvib</em> = vibrational velocity along the bond length
are the magnitude of the velocities of the 2 atoms, without any
adjustment for the COM velocity.</p>
<p>The value <em>omega</em> is the magnitude of the angular velocity of the
two atoms around their COM position.</p>
<p>The value <em>velvib</em> is the magnitude of the relative velocity of the
two atoms in the bond towards each other. A negative value means the
2 atoms are moving toward each other; a positive value means they are
moving apart.</p>
<p>Note that all these properties are computed for the pair of atoms in a
bond, whether the 2 atoms represent a simple diatomic molecule, or are
part of some larger molecule.</p>
<p>The local data stored by this command is generated by looping over all
the atoms owned on a processor and their bonds. A bond will only be
included if both atoms in the bond are in the specified compute group.
Any bonds that have been broken (see the <aclass="reference internal"href="bond_style.html"><spanclass="doc">bond_style</span></a>
command) by setting their bond type to 0 are not included. Bonds that
have been turned off (see the <aclass="reference internal"href="fix_shake.html"><spanclass="doc">fix shake</span></a> or
<aclass="reference internal"href="delete_bonds.html"><spanclass="doc">delete_bonds</span></a> commands) by setting their bond type
negative are written into the file, but their energy will be 0.0.</p>
<p>Note that as atoms migrate from processor to processor, there will be
no consistent ordering of the entries within the local vector or array
from one timestep to the next. The only consistency that is
guaranteed is that the ordering on a particular timestep will be the
same for local vectors or arrays generated by other compute commands.
For example, bond output from the <aclass="reference internal"href="compute_property_local.html"><spanclass="doc">compute property/local</span></a> command can be combined
with data from this command and output by the <aclass="reference internal"href="dump.html"><spanclass="doc">dump local</span></a>
command in a consistent way.</p>
<p>Here is an example of how to do this:</p>
<preclass="literal-block">
compute 1 all property/local btype batom1 batom2
compute 2 all bond/local dist engpot
dump 1 all local 1000 tmp.dump index c_1[*] c_2[*]
</pre>
<p><strong>Output info:</strong></p>
<p>This compute calculates a local vector or local array depending on the
number of keywords. The length of the vector or number of rows in the
array is the number of bonds. If a single keyword is specified, a
local vector is produced. If two or more keywords are specified, a
local array is produced where the number of columns = the number of
keywords. The vector or array can be accessed by any command that
uses local values from a compute as input. See <aclass="reference internal"href="Section_howto.html#howto-15"><spanclass="std std-ref">this section</span></a> for an overview of LAMMPS output
options.</p>
<p>The output for <em>dist</em> will be in distance <aclass="reference internal"href="units.html"><spanclass="doc">units</span></a>. The
output for <em>velvib</em> will be in velocity <aclass="reference internal"href="units.html"><spanclass="doc">units</span></a>. The output
for <em>omega</em> will be in velocity/distance <aclass="reference internal"href="units.html"><spanclass="doc">units</span></a>. The
output for <em>engtrans</em>, <em>engvib</em>, <em>engrot</em>, and <em>engpot</em> will be in
energy <aclass="reference internal"href="units.html"><spanclass="doc">units</span></a>. The output for <em>force</em> will be in force
Built with <ahref="http://sphinx-doc.org/">Sphinx</a> using a <ahref="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <ahref="https://readthedocs.org">Read the Docs</a>.