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<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 | ||
</pre></div> | ||
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<p>To see the submission status of your job:</p> | ||
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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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