[QE-users] Regarding max_seconds in hp.x code

[Timrov Iurii]

Hi Lorenzo,


> Restarting this kind of code is always a bit tricky, because it requires
> checking at any point that all output is consistent and has been
> correctly written to disk. In my experience, it is so slow that it is
> preferable to not do restart at all.


In HP there is no restart option (like in PH) from the interrupted calculation for a given q point. In HP, "restart" means starting from scratch for a given q.


> What I recommend, is learn (from the examples) how to split the
> calculation over on atoms and q-points, which will allow you to run each
> step without stopping, and potentially much faster if you run them at
> the same time on different computing nodes.


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.


Greetings,

Iurii


--
Dr. Iurii TIMROV
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <paulatz at gmail.com>
Sent: Monday, September 7, 2020 10:57:04 AM
To: users at lists.quantum-espresso.org
Subject: Re: [QE-users] Regarding max_seconds in hp.x code

Restarting this kind of code is always a bit tricky, because it requires
checking at any point that all output is consistent and has been
correctly written to disk. In my experience, it is so slow that it is
preferable to not do restart at all.

What I recommend, is learn (from the examples) how to split the
calculation over on atoms and q-points, which will allow you to run each
step without stopping, and potentially much faster if you run them at
the same time on different computing nodes.

cheers




On 9/7/20 10:04 AM, Mohad Abbasnejad wrote:
> Hello QE users.
> My running time cluster is 342000 seconds.
> I want to use the  max_seconds option in hp.x to resume my calculation
> after the  running time cluster is finished.
> Is it enough to put only max_seconds=341000 in the input file and run it
> with hp.x?
> I used max_seconds=341000 in my input, but my job did not stop smoothly.
> Could any one help me with this?
>
> Best
> Mohaddeseh
>
> --
> ---------------------------------------------------------
> Mohaddeseh Abbasnejad,
> Assistant Professor of Physics,
> Faculty of Physics,
> Shahid Bahonar University of Kerman,
> Kerman, Iran
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> Fax: +98 34 33257434
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> Website: academicstaff.uk.ac.ir/moabbasnejad
> <http://academicstaff.uk.ac.ir/moabbasnejad>
> ---------------------------------------------------------
>
>
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--
Lorenzo Paulatto - Paris
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