Frederick Stein

I am in favor of your ideas as it allows us to reduce the number of calls and thus runtime of the test suite to CP2K whereas you second idea...

I am a bit confused because the source directory states cp2k-2023.1 and your output file states version 9.1 . Is that a mistake? Is it possible for you to compile...

Can you maybe add the TRACE keyword to the GENERAL section and post the last roughly 200 lines of the respective output? I just want to make sure that it...

Can you add the following line after the call to dbcsr_get_block_p in l. 252 of qs_moments (before the line with the assignment where it segfaults) and recompile: CPASSERT(found) CPASSERT(ASSOCIATED(mint(i)%block)) It...

Apparently, I had a different version of the file in mind. The second line should be `CPASSERT(ASSOCIATED(mint(i, j)%block))` instead

Was there a different error message than before? To which line/junk of code is the backtrace pointing now?

Does the error also occur with a smaller system? In our regtests we do not find anything in that direction.

Now, the other spot fails. Can you add the lines `CPASSERT(found)` `CPASSERT(ASSOCIATED(mint(i)%block))` before line 688. If I am not mistaken, that spot is only a single loop, so only one...

If line 688 is the now first CPASSERT, then for whatever reason, the given block is not available. That requires more investigations.

Dear Vladislav, Thank you for looking into this issue. I think the second solution sounds promising. I do not know whether you have to change something elsewhere. I think you...