[CP2K-user] [CP2K:21667] Implementation Suggestion: job not running due to some SLURM parameters

[Michela Benazzi]

Thank you Dr. Krack,

I will give it a try! 

Michela

On Wednesday, July 16, 2025 at 12:01:08 PM UTC-4 Krack Matthias wrote:

> Hi Michela
>
>  
>
> You can try to activate the TRACE input key 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#CP2K_INPUT.GLOBAL.TRACE>
>  in the &GLOBAL section (or TRACE_MASTER if the output becomes messy 
> because of the large number of MPI ranks).
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Michela Benazzi <bnzmi... at gmail.com>
> *Date: *Wednesday, 16 July 2025 at 17:31
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:21665] Implementation Suggestion: job not running due to 
> some SLURM parameters
>
> Good morning,
>
>  
>
> I have recently noticed that I was not allocating nearly enough memory for 
> my jobs - (25 GB allocated, 32 GB were actually being used).
>
>  
>
> Those jobs failed without any trace - no output, restart, log, error files 
> at all.
>
>  
>
> Is there any way (or any way to implement it if that does not exist yet) 
> to add a feature where:
>
>  
>
> 1. The job outputs information until memory capacity is failed
>
> 2. There is an error message explaining the cause in the .out or .err files
>
>  
>
> Thank you!
>
> Michela
>
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