Frederick Stein

I haven't checked it for CP2K, but in theory, the expressions of derivatives of energies with respect to most parameters (except maybe the temperature) are the same as in the...

The wrong reference might require a less tighter error bar, the slow test could be just accidental. (19.81 s vs threshold of 19.18s)

Apparently, the problem was solved, if there is still anything to add, feel free to reopen the issue.

> > Apparently, the problem was solved, if there is still anything to add, feel free to reopen the issue. > > how to reopen this issue? Usually, there is...

What is your question regarding issues with regtests?

Without any outputs, I can only guess. If the accuracy notes stems from a run on the regtest suite and the error is only a bit higher than the threshold...

@alazzaro I have sent you a mail.

It was 8xH100 with 2 ranks per GPU. I did not run the tests.

Please excuse the late answer. Are you sure that 1) you can use `mpirun` directly or do you have to use something like `srun` on your system 2) you do...

Please provide more information on how you compiled CP2K plus log files. Is it possible that you haven't copied the arch files to your arch file directory or that you...