[CP2K-user] [CP2K:22361] Re: Unable to run CP2K 2026.2 on computer cluster

[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 schrieb am Freitag, 31. Juli 2026 um 22:21:37 
UTC+2:

> 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.

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