[CP2K-user] [CP2K:15117] inconsistent analytical stress tensor in cp2k mpi runs

[Severin Sylla]

Hi Matthias,

Thanks for your reply. The inconsistency disappears when I disable 
LONG_RANGE_CORRECTION.

Kind regards,
Severin

Matthias Krack schrieb am Montag, 12. April 2021 um 19:50:17 UTC+2:

> Hi Severin
>
>  
>
> Do you observe the same behavior with LONG_RANGE_CORRECTION disabled?
>
>  
>
> Best regards
>
>  
>
> Matthias
>
>  
>
> *Von:* c... at googlegroups.com <c... at googlegroups.com> *Im Auftrag von *Severin 
> Sylla
> *Gesendet:* Montag, 12. April 2021 17:28
> *An:* c... at googlegroups.com
> *Betreff:* [CP2K:15117] inconsistent analytical stress tensor in cp2k mpi 
> runs
>
>  
>
> Dear cp2k community,
>
> I am calculating the analytical stress tensor of a cubic diamond 3x3x3 
> supercell using the popt/psmp version of cp2k.
> I observe that the diagonal elements of the analytical stress tensor 
> depend on the number of mpi processes. Only when running cp2k with one 
> single mpi task, the analytical stress tensor roughly agrees with the 
> numerical one.
> I encountered this issue with cp2k 8.1 + openmpi 4.0 (compiled with gcc 
> 9.2), and also with intel mpi 2018.3 (intel compiler suite 18.0).
>
> Any suggestions on how to fix/avoid this inconsistency would be 
> appreciated. Thanks!
>
> In the attachment, you can find the input file, an example of an output 
> file, and the computed diagonal elements of the stress tensor for different 
> number of mpi processes. The problem does not affect the off-diagonal 
> entries.
>
> Kind Regards,
> Severin
>
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