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

[Mostafa Abedi]

Hi.
Did you do the NNP training for this system? Your symmetry function (SF)
set is really big, especially the angular part. Did you optimize the number
of SFs before training?
I haven't tried using NNP in CP2K, but you can have a look at the water
example:

https://github.com/cp2k/cp2k/tree/master/tests/NNP/regtest-1
https://github.com/cp2k/cp2k/tree/master/data/NNP/bulkH2O-jcp2020-cnnp

I use the LAMMPS interface. You can also try that.

Mostafa

On Mon, Apr 10, 2023 at 12:36 AM Kordia Bulrat <ryukisai at gmail.com> wrote:

> 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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