[CP2K-user] [CP2K:16984] Re: Issue with Voronoi & Au Nanoparticle

[Krack Matthias (PSI)]

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: "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: Monday, 16 May 2022 at 12:21
To: "cp2k at googlegroups.com" <cp2k 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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