[CP2K-user] [CP2K:21665] Implementation Suggestion: job not running due to some SLURM parameters

[Krack Matthias]

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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Michela Benazzi <bnzmichela at gmail.com>
Date: Wednesday, 16 July 2025 at 17:31
To: cp2k <cp2k 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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