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<title>fix nvt/sllod/eff command &mdash; LAMMPS 9 Dec 2015 documentation</title>
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<div class="section" id="fix-nvt-sllod-eff-command">
<span id="index-0"></span><h1>fix nvt/sllod/eff command<a class="headerlink" href="#fix-nvt-sllod-eff-command" title="Permalink to this headline"></a></h1>
<div class="section" id="syntax">
<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline"></a></h2>
<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nvt/sllod/eff keyword value ...
</pre></div>
</div>
<ul class="simple">
<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
<li>nvt/sllod/eff = style name of this fix command</li>
<li>additional thermostat related keyword/value pairs from the <a class="reference internal" href="fix_nh_eff.html"><em>fix nvt/eff</em></a> command can be appended</li>
</ul>
</div>
<div class="section" id="examples">
<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline"></a></h2>
<div class="highlight-python"><div class="highlight"><pre>fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1
fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1 drag 0.2
</pre></div>
</div>
</div>
<div class="section" id="description">
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline"></a></h2>
<p>Perform constant NVT integration to update positions and velocities
each timestep for nuclei and electrons in the group for the <a class="reference internal" href="pair_eff.html"><em>electron force field</em></a> model, using a Nose/Hoover temperature
thermostat. V is volume; T is temperature. This creates a system
trajectory consistent with the canonical ensemble.</p>
<p>The operation of this fix is exactly like that described by the <a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a> command, except that the radius and
radial velocity of electrons are also updated and thermostatted.
Likewise the temperature calculated by the fix, using the compute it
creates (as discussed in the <a class="reference internal" href="fix_nh.html"><em>fix nvt, npt, and nph</em></a> doc
page), is performed with a <a class="reference internal" href="compute_temp_deform_eff.html"><em>compute temp/deform/eff</em></a> commmand that includes
the eFF contribution to the temperature from the electron radial
velocity.</p>
</div>
<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline"></a></h2>
<p>This fix writes the state of the Nose/Hoover thermostat to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>. See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
command for info on how to re-specify a fix in an input script that
reads a restart file, so that the operation of the fix continues in an
uninterrupted fashion.</p>
<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
fix. You can use it to assign a <a class="reference internal" href="compute.html"><em>compute</em></a> you have
defined to this fix which will be used in its thermostatting
procedure.</p>
<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
fix to add the energy change induced by Nose/Hoover thermostatting to
the system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
<p>This fix computes the same global scalar and global vector of
quantities as does the <a class="reference internal" href="fix_nh_eff.html"><em>fix nvt/eff</em></a> command.</p>
<p>This fix can ramp its target temperature over multiple runs, using the
<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command. See the
<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
</div>
<div class="section" id="restrictions">
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline"></a></h2>
<p>This fix is part of the USER-EFF package. It is only enabled if
LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
<p>This fix works best without Nose-Hoover chain thermostats, i.e. using
tchain = 1. Setting tchain to larger values can result in poor
equilibration.</p>
</div>
<div class="section" id="related-commands">
<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline"></a></h2>
<p><a class="reference internal" href="fix_nve_eff.html"><em>fix nve/eff</em></a>, <a class="reference internal" href="fix_nh_eff.html"><em>fix nvt/eff</em></a>, <a class="reference internal" href="fix_langevin_eff.html"><em>fix langevin/eff</em></a>, <a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>, <a class="reference internal" href="compute_temp_deform_eff.html"><em>compute temp/deform/eff</em></a></p>
</div>
<div class="section" id="default">
<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline"></a></h2>
<p>Same as <a class="reference internal" href="fix_nh_eff.html"><em>fix nvt/eff</em></a>, except tchain = 1.</p>
<hr class="docutils" />
<p id="tuckerman"><strong>(Tuckerman)</strong> Tuckerman, Mundy, Balasubramanian, Klein, J Chem Phys,
106, 5615 (1997).</p>
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