[CP2K-user] [CP2K:22377] Re: Unable to run CP2K 2026.2 on computer cluster

[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.

On 8/2/26 11:27 AM, Frederick Stein wrote:
> 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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