Issue with Voronoi & Au Nanoparticle

[Sam Broderick]

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? 

[Sam Broderick]

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

[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   

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[Sam Broderick]

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

[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.

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/f7f1797b-b54e-454b-9f15-b41ebe7884cbn%40googlegroups.com.

[Sam Broderick]

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