[CP2K-user] [CP2K:22321] Troubleshooting: changing periodicity and index to radix array not found

[Michela Cavalieri]

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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