Unable to run CP2K 2026.2 on computer cluster

[Edwin Helbert Aponte Angarita]

Dear All,

The computer cluster of my university uses SLURM as workload manager.
For parallel runs, it imposes a memory usage limit per task (4GB by
default). I am trying to run a simulation using the attached input files
but the workload manager kills the simulation before it can even write
an output file, I suppose because one of the mpi tasks (possibly the
master) is using much more memory than the others (and that is allowed)
at the beginning. SLURM is giving me the following error:

The task which had the largest memory consumption differs by 260.42%
from the average task max memory consumption

I have tried adding TRACE and TRACE_MASTER but as I said, cp2k.psmp is
killed before it writes an output file.

This simulation runs fine using CP2K 2024.3 on the same cluster.

I would greatly appreciate your help.

Kind regards,
Edwin.

[Frederick Stein]

Dear Edwin,

You may

- switch from RUN_TYPE MD to RUN_TYPE ENERGY_FORCE (or even ENERGY) to ensure that the base calculation can be run at all and all relevant parameters are converged (EPS_SCF)

- omit the `-o <OUTPUT_FILE>` part in the command to run CP2k to redirect the output to standard output

Best,

Frederick

[Edwin Helbert Aponte Angarita]

Dear All,

Thank your Frederick for your reply. Sorry for my late reply.

Forcing SLURM to allocate a number of CPUs per node solved the issue.
The minimum number of required CPUs per node seems to depends on the
molecule being simulated.

This was not necessary with CP2K 2024.3 though.

Kind regards,
Edwin.

> --
> You received this message because you are subscribed to the Google
> Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send
> an email to cp2k+uns...@googlegroups.com
> <mailto:cp2k+uns...@googlegroups.com>.
> To view this discussion visit https://groups.google.com/d/msgid/
> cp2k/824d2fb4-646e-4bb3-98d7-fa77df9e3decn%40googlegroups.com <https://
> groups.google.com/d/msgid/cp2k/824d2fb4-646e-4bb3-98d7-
> fa77df9e3decn%40googlegroups.com?utm_medium=email&utm_source=footer>.