[CP2K-user] [CP2K:18644] error of NNP simulation

[Kordia Bulrat]

Dear Mostafa,

Thank you for your kind suggestion.
Yes, I trained the potential for the present system. Reference data were
obtained from first-principles MD simulation carried out using VASP but
smaller cell size.
I reduced the number of symmetry functions using nnp-prune program in n2p2
OK. I will try LAMMPS

Kordia

2023年4月10日(月) 21:19 Mostafa Abedi <abedimostafa755 at gmail.com>:

> 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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