[CP2K-user] [CP2K:22324] Troubleshooting: changing periodicity and index to radix array not found

[Michela Cavalieri]

Please scrap the first part of my question. I am seeing now that they 
should match. I will leave it at this: trying NUMERICAL stress tensor. Will 
update here if it works or if I get an updated error message. Thanks :)

On Wednesday, July 15, 2026 at 12:00:17 PM UTC-4 Michela Cavalieri wrote:

> Hello Dr. Stein, thank you for your reply! I am actually a little confused 
> about this comment you made: " I am not sure which Poisson solver 
> implements stress tensors with PERIODIC XY. ". I thought MT, IMPLICIT and 
> WAVELET solvers were available for 2D systems. Does this only refer to the 
> electrostatics? In other words, could I use PERIODIC XY unit cell (CELL) 
> but PERIODIC XYZ electrostatics in POISSON_SOLVER?
>
> Funnily enough, while I was trying to understand this, I found this thread 
> from last year where the two of spoke about a similar issue 
> <https://groups.google.com/g/cp2k/c/-pJubMFm70Y>! I am now trying 
> NUMERICAL stress tensor following your advice (left the system in 2D for 
> now).
>
> Thank you,
> On Wednesday, July 15, 2026 at 9:44:24 AM UTC-4 Frederick Stein wrote:
>
>> 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 
>>>>>
>>>>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/7721f188-97ff-4925-9655-fd192cf09eb9n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260715/62b7bfa5/attachment-0001.htm>