[CP2K-user] [CP2K:18643] error of NNP simulation

Kordia Bulrat ryukisai at gmail.com
Mon Apr 10 04:36:37 UTC 2023


Dear CP2K users,

I tried to run a molecular dynamics simulation using neural network 
potential (NNP).
I have installed the most recent development version of CP2K and prepared 
necessary files using n2p2 programs. 
(https://compphysvienna.github.io/n2p2/index.html)
But the run terminted with an error message "NNP| Symmetry function type 
not supported"
It seems that symmetry functions format in the input.nn file is not correct.
I serached the cp2k manual, but I could not find relevant format 
information in cp2k manual.
I attached input, output, and input.nn files.
If anyone has a similar experience,  your suggestion will be of great help.

Thanks in advance, 

Kordia

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