Unknown error at the start of geometry optimization

[Viktor Ovsiannikov]

Hello,

I'm trying to do geo opt with B3LYP/cc-pvtz on 16 cores, but after some even before step 0 starts get an error and the processes die, and almost all of the memory is taken up by IRQ. With 6-31G everything is going smoothly, but cc-pvtz gives an error that has not yet been assigned to a category. Input and output files are in the attached Google Disk folder.

https://drive.google.com/drive/folders/1ABJyoupGiYt8GLMGIDlzMXPDhAGmsHta?usp=sharing

[Edoardo Aprà]

Same topic already discussed in

https://groups.google.com/forum/#!topic/nwchem-forum/pHKdIUnIwOE

https://nwchemgit.github.io/Special_AWCforum/st/id2507/%23post_8663.html

Other pointers

https://nwchemgit.github.io/Density-Functional-Theory-for-Molecules.html#direct-semidirect-and-noio-hardware-resource-control

https://wiki.wpi.edu/deskinsgroup/NWChem_Tips

[Viktor Ovsiannikov]

Thank you very much for a quick and informative response

понедельник, 2 ноября 2020 г. в 20:24:28 UTC+3, Edoardo Aprà: