[QE-users] Issues in restart_mode = 'restart'

[Oleksandr Motornyi]

If I remember correctly in older version of QE you could restarted 
crashed calculation but it would lead to more issues than it would 
actually solve.

Keep in mind that if you specify max_seconds, it will still run a bit to 
finish the current scf iteration and to make a clean exit. If you run 
the calculation in the HPC environment on some heavy system and you need 
to split a run between several batch jobs you need to make few tests to 
find the value of max_seconds that would work as it won't we the same as 
the nominal job length (in my experience I had to make max_seconds equal 
to about 23hours if a batch job had 24 hours limit, but your millage may 
wary).

Oleksandr

On 20/05/2020 15:26, Paolo Giannozzi wrote:
> Restarting from an interrupted calculations works only if the 
> calculation is cleanly stopped. This happens either when the specified 
> maximum execution time is reached (variable max_seconds) or when the 
> running code receives a signal to stop, typically via a "prefix".EXIT 
> file. Restarting from a calculation that just crashed is unlikely to work.
>
> Paolo
>
> On Tue, May 19, 2020 at 11:56 AM Vivek Christhunathan 
> <vivekppn at gmail.com <mailto:vivekppn at gmail.com>> wrote:
>
>     Hello,
>
>     I wanted to continue my interrupted calculation by using
>     restart_mode = 'restart'. when I have restarted my calculation, I
>     received an error like:
>
>     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>        Error in routine davcio (10):
>        error while reading from file
>     "/ichec/work/nuig02/vivek05/TiZnMoO2/444k-grid/./outTiZnMoO2/TiZnMoO2.wfc5"
>      %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>        stopping ...
>
>     Can you please suggest any solution towards this case, as I am
>     doing this restart option the very first time.
>
>     Herewith, I have attached the input and output for your kind
>     reference.
>
>
>     Kind Regards,
>
>     Vivek C
>
>
>     __________________________________
>
>     Vivek Christhunathan
>
>     PhD researcher
>
>     Mechanical Engineering
>
>     College of Engineering and Informatics
>
>     Room 2053
>
>     Alice Perry Engineering Building
>
>     National University of Ireland Galway
>
>     Ireland
>
>     E-mail: v.christhunathan1 at nuigalway.ie
>     <mailto:v.christhunathan1 at nuigalway.ie>
>     Phone: +353 899811181, +91 9600752742
>
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>
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
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-- 
Oleksandr Motornyi
PhD, Data Scientist

France

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