[CP2K-user] [CP2K:21693] Re: [CP2K] Process Killed (Signal 9) during SCF initialization — No error in output.

[Frederick Stein]

Dear Hanaa,
I do not know your system to well. But it may be possible that you observed 
an OOM event. You can check the memory consumption by adding the TRACE and 
TRACE_MASTER keywords to your input file. CP2K will then trace all routines 
including the memory consumption. Beware that the output file will be huge 
then.
Regarding wys to reduce the memory consumption:
- You seem to simulate a 2D-periodic system. Can you try setting the 
PERIODIC (in the CELL and POISSON sections) to XY instead?
- You may try to reduce NBROYDEN as it increases the internal buffer sizes 
or switch to an entirely different mixing scheme.
Regarding your issues with OpenMPI, you can check the available options 
using the ompi_info executable and override the defaults using environment 
variables. (See for instance the manual on Infiniband with OpenMPI 
https://docs.open-mpi.org/en/v5.0.x/tuning-apps/networking/ib-and-roce.html 
).
Best,
Frederick

Hanaa Sari schrieb am Montag, 28. Juli 2025 um 09:31:01 UTC+2:

> Dear CP2K community,
>
> I'm encountering an issue when running a CP2K calculation on my local 
> workstation ( 8 cores, using MPI with cp2k.popt). The calculation stops at 
> the beginning of the SCF loop, and the output file (Ru331.out) shows no 
> specific error — it stops right after initializing SCF.
>
> However, the terminal displays the following messages:
> WARNING: No preset parameters were found for the device that Open MPI
> detected:
>
>   Local host:            HP-Z8
>   Device name:           irdma0
>   Device vendor ID:      0x8086
>   Device vendor part ID: 14289
>
> Default device parameters will be used, which may result in lower
> performance.  You can edit any of the files specified by the
> btl_openib_device_param_files MCA parameter to set values for your
> device.
>
> NOTE: You can turn off this warning by setting the MCA parameter
>       btl_openib_warn_no_device_params_found to 0.
> --------------------------------------------------------------------------
> --------------------------------------------------------------------------
> WARNING: There is at least non-excluded one OpenFabrics device found,
> but there are no active ports detected (or Open MPI was unable to use
> them).  This is most certainly not what you wanted.  Check your
> cables, subnet manager configuration, etc.  The openib BTL will be
> ignored for this job.
>
>   Local host: HP-Z8
> --------------------------------------------------------------------------
> [HP-Z8:178878] 7 more processes have sent help message 
> help-mpi-btl-openib.txt / no device params found
> [HP-Z8:178878] Set MCA parameter "orte_base_help_aggregate" to 0 to see 
> all help / error messages
> [HP-Z8:178878] 7 more processes have sent help message 
> help-mpi-btl-openib.txt / no active ports found
> --------------------------------------------------------------------------
> Primary job  terminated normally, but 1 process returned
> a non-zero exit code. Per user-direction, the job has been aborted.
> --------------------------------------------------------------------------
> --------------------------------------------------------------------------
> mpirun noticed that process rank 1 with PID 0 on node HP-Z8 exited on 
> signal 9 (Killed).
>
>
>
> It seems that one of the MPI processes is being killed unexpectedly. I 
> suspect it might be a memory-related issue, but I’m not entirely sure.
>
> Could anyone help me:
>
> *Confirm if this is likely due to memory overload?
>
> *Suggest how to reduce memory consumption in the input?
>
> *Or how to properly disable OpenMPI’s use of Infiniband on a local 
> workstation?
>
> I am attaching the input and output files.
>
>
>   Best regards,
> Hanaa.  
>

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