[QE-users] Restarting Interrupted SCF Calculations

[Paolo Giannozzi]

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.
>     _______________________________________________
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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
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