[Wien] 323 atoms, no symmetry ... is it doable ?

[Ilias Miroslav, doc. RNDr., PhD.]

Greetings,

I was trying to kick on at least 1 SCF iteration within  the limit of 8 hours, but now way. The system of 323 atoms was precisely prepared using w2web, I set up 32 threads with omp_global=4, but no way.

Calculation remains in parallel lapw1, than got killed.

I guess WIen2k can not do anything with such big systems on a good cluster like https://hpc.gsi.de/virgo/preface.html  ?


All files are here:

https://github.com/miroi/open-collection/tree/master/theoretical_chemistry/software/wien2k/runs/TsOO_on_quartz_G/TsOOQg


Best,

Miro
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230625/95eb3207/attachment.htm>