[QE-users] Restarting Interrupted SCF Calculations

[Giuseppe Mattioli]

In other words, if you want to take it nice and easy you should use  
max_seconds with a reasonably low value to avoid failures and then  
restart the calculation as many times as necessary. Remember also to  
copy the content of outdir at the end of each calculation before  
restarting, so you have a usable restart point if something goes wrong.
HTH
Giuseppe

Quoting Paolo Giannozzi <paolo.giannozzi at uniud.it>:

> It is not that simple: restarting from an interrupted calculation is  
> guaranteed to work only if the previous run was cleanly stopped,  
> that is: using either "max_seconds" or creating a *.EXIT file
>
> Paolo
>
> On 18/08/2024 15:55, Ramesh Kumar Kamadurai via users wrote:
>> Dear Wenusara
>> Check quantum espresso input file description page for PW.x  
>> calculations to restart the calculations where it stopped. If you  
>> are impatient then use restart_mode = 'restart' instead of default  
>> string 'scratch'.
>> Regards
>> Ramesh
>> Assistant Professor
>> GITAM University
>> India
>>
>> On Sun, Aug 18, 2024, 8:25 AM wenusaras <wenusaras at uom.lk  
>> <mailto:wenusaras at uom.lk>> wrote:
>>
>>
>>    Dear QE Users,
>>
>>    I've been experiencing system shutdowns due to building maintenance,
>>    which often interrupts long-running SCF calculations. My calculations
>>    can take several days to complete, making these interruptions quite
>>    disruptive.
>>
>>    I'm reaching out to inquire about the possibility of restarting these
>>    calculations from the point of interruption.
>>    Could you please suggest appropriate restart commands or procedures to
>>    pick up where I left off?
>>
>>    Any guidance you can provide would be greatly appreciated.
>>
>>    --     Thank You
>>    Wenusara Satheekshana
>>    Graduate Researcher, University of Moratuwa, Sri Lanka.
>>    _______________________________________________
>>    The Quantum ESPRESSO community stands by the Ukrainian
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>>
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
> X SCUOLA ENERGIE RINNOVABILI 16-21/9/2024 - PRE-ISCRIZIONE  
> https://agenda.infn.it/event/39573/
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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