[CP2K-user] [CP2K:17062] Re: Issue with Voronoi & Au Nanoparticle

[Krack Matthias (PSI)]

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: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Sam Broderick <waveman68 at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Wednesday, 18 May 2022 at 13:50
To: "cp2k at googlegroups.com" <cp2k 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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