[CP2K-user] [CP2K:18484] implicit solvation model calculation was much slower than the explicit solvation model

[Jessie wang]

Thank you so much for providing your response and your generous sharing. 
While I understand that performing a self-consistent field (SCF) 
calculation for implicit solvent can be time-consuming, I am still 
uncertain as to why it took significantly longer than the explicit method. 
If the implicit solvent model requires more time than the explicit method, 
what is the rationale for using this model?

On Thursday, February 23, 2023 at 5:07:09 PM UTC+8 Krack Matthias wrote:

> Hi Jessie
>
>  
>
> That can happen and Is often due to a different convergence behavior. Also 
> note that the implicit solvent comes not for free, because it introduces 
> another convergence cycle for the polarization charge in each SCF iteration 
> step which can add a significant computational overhead.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Jessie wang <wangch... at gmail.com>
> *Date: *Thursday, 23 February 2023 at 04:45
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:18481] implicit solvation model calculation was much 
> slower than the explicit solvation model
>
> Dear all,
>
>  
>
> I hope to use the implicit solvation model to perform geo_opt for a metal 
> cluster with ligand molecules.  But it takes much more time than the 
> explicit solvation model for any SCF calculation. Is this normal or did I 
> do something wrong?  I would be grateful if you could give me a suggestion. 
>
>  
>
> Here I have attached my input files for both calculations. For the 
> explicit model, I added about 690 water molecules to the box for the 
> explicit calculation. For the explicit calculation I needed 32 seconds per 
> scf, for the implicit calculation 78 seconds per scf. All other settings 
> are the same and the same calculation resources were used. 
>
>  
>
>  
>
> Best,
>
>  
>
> Jessie
>
>  
>
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