[CP2K-user] [CP2K:22322] Troubleshooting: changing periodicity and index to radix array not found

[Frederick Stein]

Dear Michela,
These are great news! You may try to reduce the print level again to have a 
less verbose CP2K. I guess that the missing restart file is related to CP2K 
aborting before finishing the first optimization step. You will need to 
employ PERIODIC XYZ instead of PERIODIC XY. I am not sure which Poisson 
solver implements stress tensors with PERIODIC XY.
Best,
Frederick

Michela Cavalieri schrieb am Mittwoch, 15. Juli 2026 um 15:35:46 UTC+2:

> Good morning Dr. Stein and CP2K community!
>
> I have an update. With the library you suggested, the job ran (thank 
> you!!). However, no .restart file was generated, so I am a little confused.
>
> The changes I made, as mentioned earlier, include the new library you 
> suggested + PRINT_LEVEL HIGH.
>
> The files that were generated include:
> - .out and .err (attached)
> - a number of localLog.out files
> - a number of nonbonded_nl.out files
> - ELF, efield, hartree, ELECTRON_DENSITY, TOTAL_DENSITY, WFN cubes
> - a restart.wfn file
>
> but no restart!!! Now, my geo_opt is not done, so I was planning on 
> restarting and I would normally write the file myself, but coordinates, 
> cell dimensions, velocities etc were not printed as individual files or as 
> part of the output. Is there anything I should fix in my original script to 
> ensure a restart gets printed? I could maybe just switch back to 
> PRINT_LEVEL LOW like I had before.
>
> Notably for the output and error files,
> 1. The .err reports an OpenFabrics error.
> 2. The .out reports some problems, such as: "Stress Tensor not tested for 
> 2D Systems" (aborted after); "Berry phase moments for non uniform MOs' 
> occupation numbers not implemented".
>
> Kindly let me know if I should upload anything else!
>
> Thank you, 
>
> Michela
> On Tuesday, July 14, 2026 at 9:40:29 AM UTC-4 Michela Cavalieri wrote:
>
>> Dr. Stein, thank you so much for your help! Sorry for the long time to 
>> respond on my end as well. For some reason, I did not receive an email 
>> notification! I am trying FFTW3 now and increased the print level to HIGH. 
>> I will update you as soon as possible.
>>
>> Thank you very much!
>> Michela
>>
>> On Thursday, July 9, 2026 at 11:25:07 AM UTC-4 Stein, Dr. Frederick wrote:
>>
>>> Dear Michela, 
>>> Sorry for the long time to respond. I guess it is just a very special 
>>> question. 
>>> Your system may be too large for the internal FFT library. Please 
>>> consider 
>>> PREFERRED_FFT_LIBRARY FFTW3. I have just run the calculation with FFTW3 
>>> but 
>>> replaced your system with hydrogen such that the underlying FFT-grids 
>>> should 
>>> be the same. If you still observe an error, could you increase the print 
>>> level and send a suitable output file. 
>>> Best, 
>>> Frederick 
>>>
>>

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