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