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<p><span style="font-size:12pt">Hi Lorenzo,</span></p>
<p><br>
</p>
<p><font size="2"><span style="font-size:10pt"><span style="font-size:12pt">> </span>
<span style="font-size:12pt">Restarting this kind of code is always a bit tricky, because it requires
</span><br>
<span style="font-size:12pt">> </span><span style="font-size:12pt">checking at any point that all output is consistent and has been
</span><br>
<span style="font-size:12pt">> </span><span style="font-size:12pt">correctly written to disk. In my experience, it is so slow that it is
</span><br>
<span style="font-size:12pt">> </span><span style="font-size:12pt">preferable to not do restart at all.</span><br>
<span style="font-size:12pt"></span></span></font></p>
<p><font size="2"><span style="font-size:10pt"><br>
</span></font></p>
<p><font size="2"><span style="font-size:10pt"><span style="font-size:12pt">In HP there is no restart option (like in PH</span><span style="font-size:12pt">) from the interrupted calculation for a given q point. In HP, "restart" means starting from scratch
for a given q.</span><span style="font-size:12pt"> </span><br>
</span></font></p>
<p><font size="2"><span style="font-size:10pt"><br>
</span></font></p>
<p><font size="2"><span style="font-size:10pt"><span style="font-size:12pt">> </span>
<span style="font-size:12pt">What I recommend, is learn (from the examples) how to split the
</span><br>
<span style="font-size:12pt">> </span><span style="font-size:12pt">calculation over on atoms and q-points, which will allow you to run each
</span><br>
<span style="font-size:12pt">> </span><span style="font-size:12pt">step without stopping, and potentially much faster if you run them at
</span><br>
<span style="font-size:12pt">> </span><span style="font-size:12pt">the same time on different computing nodes.</span></span></font><br>
</p>
<p><br>
</p>
<p><span style="font-size:12pt">Yes, indeed. In this sense, max_seconds is probably not so useful. One person requested to have this control variable like in PH, so it was implemented. In principle it allows one to stop smoothly the calculation for a given
q point before reaching the job time limit. But I agree that it is better to parallelize over perturbed atoms and q points.</span><br>
</p>
<p><br>
</p>
<p><span style="font-size:12pt">Greetings,</span></p>
<p><span style="font-size:12pt">Iurii</span><br>
</p>
<p><br>
</p>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <paulatz@gmail.com><br>
<b>Sent:</b> Monday, September 7, 2020 10:57:04 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> Re: [QE-users] Regarding max_seconds in hp.x code</font>
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<font size="2"><span style="font-size:10pt;">
<div class="PlainText">Restarting this kind of code is always a bit tricky, because it requires
<br>
checking at any point that all output is consistent and has been <br>
correctly written to disk. In my experience, it is so slow that it is <br>
preferable to not do restart at all.<br>
<br>
What I recommend, is learn (from the examples) how to split the <br>
calculation over on atoms and q-points, which will allow you to run each <br>
step without stopping, and potentially much faster if you run them at <br>
the same time on different computing nodes.<br>
<br>
cheers<br>
<br>
<br>
<br>
<br>
On 9/7/20 10:04 AM, Mohad Abbasnejad wrote:<br>
> Hello QE users.<br>
> My running time cluster is 342000 seconds.<br>
> I want to use the max_seconds option in hp.x to resume my calculation <br>
> after the running time cluster is finished.<br>
> Is it enough to put only max_seconds=341000 in the input file and run it <br>
> with hp.x?<br>
> I used max_seconds=341000 in my input, but my job did not stop smoothly.<br>
> Could any one help me with this?<br>
> <br>
> Best<br>
> Mohaddeseh<br>
> <br>
> -- <br>
> ---------------------------------------------------------<br>
> Mohaddeseh Abbasnejad,<br>
> Assistant Professor of Physics,<br>
> Faculty of Physics,<br>
> Shahid Bahonar University of Kerman,<br>
> Kerman, Iran<br>
> P.O. Box 76169-133<br>
> Tel: +98 34 31322199<br>
> Fax: +98 34 33257434<br>
> Cellphone: +98 917 731 7514<br>
> E-Mail: mohaddeseh.abbasnejad@gmail.com <br>
> <<a href="mailto:mohaddeseh.abbasnejad@gmail.com">mailto:mohaddeseh.abbasnejad@gmail.com</a>><br>
> Website: academicstaff.uk.ac.ir/moabbasnejad <br>
> <<a href="http://academicstaff.uk.ac.ir/moabbasnejad">http://academicstaff.uk.ac.ir/moabbasnejad</a>><br>
> ---------------------------------------------------------<br>
> <br>
> <br>
> _______________________________________________<br>
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<br>
-- <br>
Lorenzo Paulatto - Paris<br>
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