[CP2K-user] [CP2K:20896] Re: Troubleshooting PERIODIC_EFIELD job

[Michela Benazzi]

Hello CP2K, 

I simply resubmitted the job and it ran for longer. However, I am 
encountering a new issue where, while SLURM shows that the job is running, 
the computation simply stops and does not continue. The job "continued" 
(although the output stopped a few hours into the 24-h CPU time) and the 
error file was clear.

Does anyone have any thoughts?

Thank you,

Michela

On Thursday, November 7, 2024 at 10:11:01 AM UTC-5 Michela Benazzi wrote:

> Hello CP2K community,
>
> Happy Thursday. I am reaching out because I have been using 
> PERIODIC_EFIELD with NPT (1200 K, 1 atm) on a system with 64 Al atoms and 2 
> CO2 molecules.
>
> I have run a total of 96 h of CPU time spread over 4 runs, and I 
> occasionally hit a point where SCF does not converge. I am wondering how I 
> could fix this issue - I did not have the same problem when running the 
> exact same system without the electric field.
>
> Can anyone give me suggestions for troubleshooting?
>
> My guess is that there might an issues with the magnitude I specified for 
> the electric field. I used ca. 1 V for a given reactor size, and translated 
> that to a.u.
>
> I attached my latest output file, the restart file for it, the xyz file 
> for the last run and a document containing the pressure, temp and unit cell 
> volume over simulation time graphs and a couple snapshots of the structure 
> from Avogadro. I will follow up to include the RDF plot in the next few 
> hours.
>
> Thank you so much!
>
> Michela
>
>

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