[CP2K-user] [CP2K:15589] Stuck when using BFGS

[ma...@gmail.com]

Hi Matt,

Got it. Although I do like using ELPA because it is much faster. Thank you 
very much. Wish ELPA would be more compitable with cp2k in the future 
(figure crossed).

Regards,
Hongyang
在2021年6月18日星期五 UTC+10 下午6:58:54<Matthias Krack> 写道：

> Hi
>
>  
>
> It seems that is an issue rather related to ELPA than to BFGS. 
> specifically, because BFGS involves a diagonalization of the Hessian 
> whereas LBFGS does not. When BFGS works with ScaLAPACK, the problem stems 
> most likely from ELPA. There have been issues observed with CP2K/ELPA, 
> recently. So, just use ScaLAPACK, since the advantage of using ELPA instead 
> of ScaLAPACK is most likely minor for your case.
>
>  
>
> M.
>
>  
>
> *Von:* c... at googlegroups.com <c... at googlegroups.com> *Im Auftrag von *
> ma... at gmail.com
> *Gesendet:* Freitag, 18. Juni 2021 02:44
> *An:* cp2k <c... at googlegroups.com>
> *Betreff:* [CP2K:15589] Stuck when using BFGS
>
>  
>
> Hi,
>
>  
>
> I'm a new user of cp2k v8.2. When I do GEO_OPT using BFGS, it has been 
> stuck many times in the step "OPTIMIZATION STEP: 1" as shown below without 
> showing any errors. If I don't kill the job manually, the job will just 
> keep running without printing any new results. This does not occurs when 
> using SCALAPACK instead of ELPA or using LBFGS/CG instead of BFGS. I'm 
> wondering is there any way to solve this BFGS issue? Thanks.
>
>  
>
>
> ---------------------------------------------------------------------------------------------
>
> [image: 微信截图_20210618103738.png]
>
>
> -----------------------------------------------------------------------------------------------
>
>  
>
> Regards,
>
> Hongyang
>
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