[CP2K-user] [CP2K:19735] Printing stress tensor from an existing trajectory

[Léon Luntadila Lufungula]

Dear Matthias,

Thanks for the quick reply, it wasn't a very expensive calculation so it 
doesn't matter if I'll have to re-do it. I'll keep this in mind for the 
future so that I don't forget this again.

Kind regards,
Léon

On Friday 12 January 2024 at 11:22:39 UTC+1 Krack Matthias wrote:

> Dear Léon
>
>  
>
> I am afraid, it is not possible to recover the stresses a posteriori from 
> a NpT run. The stresses obtained with REFTRAJ would miss the kinetic energy 
> contribution to the total stress tensor.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Léon 
> Luntadila Lufungula <Leon.luntad... at uantwerpen.be>
> *Date: *Friday, 12 January 2024 at 10:16
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:19730] Printing stress tensor from an existing trajectory
>
> Dear all,
>
>  
>
> I calculated an NPT trajectory and wanted to see how the pressure 
> fluctuated during the MD run, however, I forgot to add 
> the MOTION/PRINT/STRESS keyword so I don't have my stresses. Is there a way 
> to create the file with the stresses after the fact without re-doing the 
> whole trajectory? Perhaps with the REFTRAJ keyword? I don't have any 
> experience with it, but I think it might pose a solution if I read the 
> documentation...
>
>  
>
> Kind regards,
>
> Léon
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+uns... at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/fa512d0f-ede4-4ed7-ad14-92b512851a8fn%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/fa512d0f-ede4-4ed7-ad14-92b512851a8fn%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/90ea3dfd-489a-4ce6-969d-a4b53484c976n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240112/cc99a613/attachment-0001.htm>