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<section id="exercise-0-first-serial-run">
<h1>EXERCISE 0 - First serial run<a class="headerlink" href="#exercise-0-first-serial-run" title="Link to this heading"></a></h1>
<p>We will only use pw.x for this hands-on.<br />
The executable of QEv7.2 for CPU is compiled in the directory:</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span> /leonardo_work/EUHPC_TD02_030/builds/qe7.2/bin
</pre></div>
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<p>Check that the module works by submitting a quick serial test.<br />
Open the Slurm batch file, fill the dots with the right numbers/commands (dots at lines 3, 8, 9, 22, 25) and submit it:</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span> sbatch ex0-run.slurm
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<p>To see the submission status of your job:</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span> squeue -u YOUR_USERNAME
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<section id="exercise-1-parallelization-with-pools">
<h1>EXERCISE 1 - Parallelization with pools<a class="headerlink" href="#exercise-1-parallelization-with-pools" title="Link to this heading"></a></h1>
<p>Try to predict the best value of npool and check it by performing a series of runs.</p>
<ol class="arabic">
<li><p>Open the batch file ‘ex1-pools.slurm’ and customize the user-related SLURM options like job-name and mail-user (not essential at all);<br />
Replace the dots with a list of proper values for npool, e.g:</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span> for ip in 1 2 3 4 5 6 -not necessarily the right values here!
do
</pre></div>
</div>
</li>
<li><p>Submit the job file:</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span> sbatch ex1-pools.slurm
</pre></div>
</div>
</li>
<li><p>Look for total WALL time at the end of each output file:</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span> PWSCF : 2m 0.69s CPU 2m 5.06s WALL
</pre></div>
</div>
</li>
</ol>
<p>and plot TIME(npool). Which is the best npool value? Why?</p>
<ol class="arabic simple" start="4">
<li><p>You can try with different numbers of MPI tasks.</p></li>
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