[CP2K-user] [CP2K:17927] CP2K Hangs for CellOpt+kpoints in certain systems.

[Nicholas Winner]

Hi Matthias, 

That's very strange. I tried a calculation again on Argon, but this does 
not fix the problem. 

-N

On Friday, October 21, 2022 at 9:08:29 PM UTC-7 Matthias Krack wrote:

> Hello Nick
>
>  
>
> The failures are possibly caused by the keyword WAVEFUNCTION COMPLEX. I 
> observe that the regression test QS/regtest-kp-2/cc2.inp often fails 
> because of this issue <https://github.com/cp2k/cp2k/issues/2117> related 
> to zgemv of OpenBLAS.
>
>  
>
> Best
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Nicholas Winner <nwi... at berkeley.edu>
> *Date: *Saturday, 22 October 2022 at 01:17
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:17924] CP2K Hangs for CellOpt+kpoints in certain systems.
>
> Hello all,
>
>  
>
> I'm doing some cell optimizations using kpoints with CP2K. I have never 
> had a problem with the geo_opt module, but cell_opt is hanging very often 
> for a number of systems. 
>
>  
>
> Usually, the calculation will proceed for 1-3 optimization steps, and then 
> it will hang at the start of a new SCF loop. I have found that sometimes 
> the behavior is fixed by using direct_p_mixing instead of broyden_mixing, 
> but this is not a consistent fix.
>
>  
>
> I've noticed the problem using both v9.1 and v2022.1, I've also tried a 
> build on 3 different clusters and found the same behavior. 
>
>  
>
> Does anyone have experience with this and can offer advice? I've attached 
> an example for Argon, which has this problem very consistently. The output 
> goes until the calculation gets stuck.
>
>  
>
> Thanks,
>
> Nick
>
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