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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14757 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-03-21 16:06:09 +00:00
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doc/compute_tally.html
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@ -133,6 +133,9 @@
<div class="section" id="compute-pe-tally-command">
<h1>compute pe/tally command<a class="headerlink" href="#compute-pe-tally-command" title="Permalink to this headline"></a></h1>
</div>
<div class="section" id="compute-pe-mol-tally-command">
<h1>compute pe/mol/tally command<a class="headerlink" href="#compute-pe-mol-tally-command" title="Permalink to this headline"></a></h1>
</div>
<div class="section" id="compute-stress-tally-command">
<h1>compute stress/tally command<a class="headerlink" href="#compute-stress-tally-command" title="Permalink to this headline"></a></h1>
<div class="section" id="syntax">
@ -142,7 +145,7 @@
</div>
<ul class="simple">
<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
<li>style = <em>force/tally</em> or <em>pe/tally</em> or <em>stress/tally</em></li>
<li>style = <em>force/tally</em> or <em>pe/tally</em> or <em>pe/mol/tally</em> or <em>stress/tally</em></li>
<li>group2-ID = group ID of second (or same) group</li>
</ul>
</div>
@ -175,7 +178,13 @@ pairwise property computations.</p>
<p><strong>Output info:</strong></p>
<p>Compute <em>pe/tally</em> calculates a global scalar (the energy) and a per
atom scalar (the contributions of the single atom to the global
scalar). Compute <em>force/tally</em> calculates a global scalar (the force
scalar). Compute <em>pe/mol/tally</em> calculates a global 4-element vector
containing (in this order): <em>evdwl</em> and <em>ecoul</em> for intramolecular pairs
and <em>evdwl</em> and <em>ecoul</em> for intermolecular pairs. Since molecules are
identified my their molecule IDs, the partitioning does not have to be
related to molecules, but the energies are tallied into the respective
slots depending on whether the molecule IDs of a pair are the same or
different. Compute <em>force/tally</em> calculates a global scalar (the force
magnitude) and a per atom 3-element vector (force contribution from
each atom). Compute <em>stress/tally</em> calculates a global scalar
(average of the diagonal elements of the stress tensor) and a per atom