[CP2K-user] [CP2K:22334] Troubleshooting: changing periodicity and index to radix array not found

[Michela Cavalieri]

Hello Dr. Stein, it is actually not printing a restart yet despite running after I changed the STRESS_TENSOR to NUMERICAL.

Any suggestions? I think part of the problem is that I was printing the restart EACH GEO_OPT 1, and since it did not complete GEO_OPT it did not print a restart. I am now trying to run it after changing that part of the print section to EACH QS_SCF 1.

In the meantime, is there anything else that jumps out to you as a culprit?

Thank you!

Michela


________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Frederick Stein <f.stein at hzdr.de>
Sent: Wednesday, July 15, 2026 12:16 PM
To: cp2k <cp2k at googlegroups.com>
Subject: Re: [CP2K:22326] Troubleshooting: changing periodicity and index to radix array not found

No, your output file states that the given Poisson solver doesn't implement stress tensors for 2D-periodic systems. I am pretty sure that all Poisson solvers implement stress tensors for 3D-periodic systems but not necessarily for 1D or 2D systems. In a few cases, this has changed over the years.

An alternative would be to describe your system as a 3D-periodic system if the boy in the non-periodic direction carries enough vacuum.
Best

Michela Cavalieri schrieb am Mittwoch, 15. Juli 2026 um 18:01:49 UTC+2:
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

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