[CP2K-user] [CP2K:21361] Re: performance discrepancy

[Marcella Iannuzzi]

Hi Qinghua

The CELL size is different and in at lest one case there is a warning 

 *** WARNING in pw_env_methods.F:742 :: The selected periodicities in the 
***
 *** sections &CELL and &POISSON do not match     

Regards
Marcella

On Thursday, April 10, 2025 at 3:39:52 PM UTC+2 qingh... at gmail.com wrote:

> Hello everyone, 
>
> I performed ab initio MD simulations of alpha-glucose, beta-glucose, 
> alpha-mannose and beta-mannose in gas phase using CP2K 2024.3 on a cluster. 
>
> alpha-glucose, beta-glucose, alpha-mannose and beta-mannose are isomers 
> with 24 atoms. 
>
> However, the performance I got are quite different: 
> alpha-glucose: ~6.5 s/step
> beta-glucose: ~1.8 s/step
> alpha-mannose: ~6.5 s/step
> beta-mannose: ~6.5 s/step
>
> The difference is so big that I could not figure it out.  Could someone 
> help me understand it?  Thanks so much! 
>
> I also observed this difference with CP2K 2023.1 and 2024.1.
>
> The attached are the input and output files. 
>
>
> All the best,
> Qinghua
>
>
>

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