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<div class="section" id="qp-run">
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<span id="id1"></span><h1>qp_run<a class="headerlink" href="#qp-run" title="Permalink to this headline">¶</a></h1>
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<p>Command used to run a calculation.</p>
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<p>If the <code class="docutils literal notranslate"><span class="pre">USR1</span></code> signal is sent to <a class="reference internal" href="#qp-run"><span class="std std-ref">qp_run</span></a>, the application will
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call <a class="reference internal" href="qp_stop.html#qp-stop"><span class="std std-ref">qp_stop</span></a> to request a clean termination. In a SLURM script,
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you can ask SLURM to send the <code class="docutils literal notranslate"><span class="pre">USR1</span></code> signal 120 seconds before end of
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the time limit with</p>
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<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="c1">#SBATCH --signal=B:USR1@120</span>
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</pre></div>
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</div>
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<p>There is a directory named <code class="file docutils literal notranslate"><span class="pre">work</span></code> in the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a>. This directory
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will contain work files which can be large, so it is recommended to
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work in the scratch directory. To archive the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> directory, it is
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recommended to remove the <code class="file docutils literal notranslate"><span class="pre">work</span></code> directory.</p>
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<div class="section" id="usage">
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<h2>Usage<a class="headerlink" href="#usage" title="Permalink to this headline">¶</a></h2>
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<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">qp_run</span> <span class="p">[</span><span class="o">-</span><span class="n">h</span><span class="p">]</span> <span class="p">[</span><span class="o">-</span><span class="n">p</span> <span class="o"><</span><span class="n">string</span><span class="o">></span><span class="p">]</span> <span class="p">[</span><span class="o">-</span><span class="n">s</span><span class="p">]</span> <span class="p">[</span><span class="o">--</span><span class="p">]</span> <span class="n">PROGRAM</span> <span class="n">EZFIO_DIR</span>
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</pre></div>
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</div>
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<p><code class="docutils literal notranslate"><span class="pre">PROGRAM</span></code> is the name of the <em>Quantum Package</em> program to be run, and <code class="docutils literal notranslate"><span class="pre">EZFIO_DIR</span></code>
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is the name of the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> directory containing the data.</p>
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<dl class="option">
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<dt id="cmdoption-qp-run-h">
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<code class="descname">-h</code><code class="descclassname"></code><code class="descclassname">, </code><code class="descname">--help</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-qp-run-h" title="Permalink to this definition">¶</a></dt>
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<dd><p>Displays the list of available <em>Quantum Package</em> programs.</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-qp-run-p">
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<code class="descname">-p</code><code class="descclassname"> <string></code><code class="descclassname">, </code><code class="descname">--prefix</code><code class="descclassname">=<string></code><a class="headerlink" href="#cmdoption-qp-run-p" title="Permalink to this definition">¶</a></dt>
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<dd><p>Prefix before running the program. This option is used to run
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programs like like gdb or valgrind.</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-qp-run-s">
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<code class="descname">-s</code><code class="descclassname"></code><code class="descclassname">, </code><code class="descname">--slave</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-qp-run-s" title="Permalink to this definition">¶</a></dt>
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<dd><p>This option needs to be set to run a slave job for <code class="docutils literal notranslate"><span class="pre">PROGRAM</span></code>, to
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accelerate another running instance of the <em>Quantum Package</em>.</p>
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</dd></dl>
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<div class="section" id="example">
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<h2>Example<a class="headerlink" href="#example" title="Permalink to this headline">¶</a></h2>
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<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">qp_run</span> <span class="n">fci</span> <span class="n">h2o</span><span class="o">.</span><span class="n">ezfio</span> <span class="o">&</span>
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<span class="n">srun</span> <span class="n">qp_run</span> <span class="o">--</span><span class="n">slave</span> <span class="n">fci</span> <span class="n">h2o</span><span class="o">.</span><span class="n">ezfio</span>
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<span class="n">wait</span>
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</pre></div>
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