[CP2K-user] [CP2K:17070] Re: Issue with Voronoi & Au Nanoparticle

[Sam Broderick]

Thanks. I've already contacted Thomas B. about this but not yet gotten a 
response.

On Monday, May 30, 2022 at 4:18:08 PM UTC+2 Matthias Krack wrote:

> Hi Sam
>
>  
>
> I can confirm that your input hangs in libvori not only on Piz Daint (gpu 
> as well as multi-core partition) but also on other systems. Maybe this is 
> rather a libvori than a CP2K issue.
>
>  
>
> Best regards
>
>  
>
> Matthias 
>
>  
>
> *From: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of 
> Sam Broderick <wave... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Wednesday, 18 May 2022 at 13:50
> *To: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Subject: *Re: [CP2K:16999] Re: Issue with Voronoi & Au Nanoparticle
>
>  
>
> Hi Matthias 
>
>  
>
> Thanks. Happy to provide:
>
> Running with Piz Daint 2 gpu nodes:
>
>     Intel Xeon E5-2690 v3 @ 2.60GHz (Haswell 12 cores, 64GB RAM) and 
> NVIDIA® Tesla® P100 16GB
>
> The .xyz and output is attached.
>
>  
>
> Kind Regards
>
> Sam
>
> On Monday, May 16, 2022 at 12:41:47 PM UTC+2 Matthias Krack wrote:
>
> Hello Sam
>
>  
>
> you have to provide more information (full input with atomic coordinates, 
> how and where do you run the case?). Otherwise, most likely, nobody will 
> look into the issue without being able to reproduce it.
>
>  
>
> Best regards
>
>  
>
> Matthias   
>
>  
>
> *From: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of 
> Sam Broderick <wave... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Monday, 16 May 2022 at 12:21
> *To: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Subject: *[CP2K:16984] Re: Issue with Voronoi & Au Nanoparticle
>
>  
>
> Additionally, the plugin does not start at all when the keyword &VORONOI is 
> followed by anything besides ON.
>
> Any help would be very greatly appreciated! 
>
>  
>
> Many Thanks
>
> Sam
>
>  
>
> On Wednesday, May 11, 2022 at 10:53:37 AM UTC+2 Sam Broderick wrote:
>
> Hi 
>
>  
>
> After some initial struggles with switching to metals, I was able to 
> maintain the symmetry with this in the &SUBSYS:
>
>     &PRINT
>       &SYMMETRY
>         SYMMETRY_ELEMENTS
>       &END SYMMETRY
>     &END PRINT
>
>  
>
> I have encountered a new problem with the Voronoi plugin hanging (gpu 
> environment). It just hangs:
>
>  
>
> VORONOI| Voronoi tessellation and integration over grid...
>
>  
>
> Has anyone else encountered this? 
>
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