[CP2K-user] [CP2K:18653] error of NNP simulation

[Kordia Bulrat]

Hi,  Vincente

Thank you for answering my question.
I will check details of symmetry functions as you suggested.

Best,

Kordia

2023年4月11日(火) 17:56 Vincente Della Balda <vinc.dellabalda at gmail.com>:

> Hi Kordia,
>
> The error message exactly states why the NNP MD does not run: The symmetry
> functions you would like to use are not supported in CP2K (see here at line
> 486: https://github.com/cp2k/cp2k/blob/master/src/nnp_environment.F).
>
> If you would like to run the simulation with CP2K you need to stick to the
> radial symmetry function of type 2 and angular one of type 3. Regarding
> cutoff functions, cosine (type 1) and hyperbolic tangent (type 2) are
> supported.
>
> Best,
> Vincente
>
> Kordia Bulrat schrieb am Dienstag, 11. April 2023 um 04:02:30 UTC+2:
>
>> 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 <abedimo... 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 <ryuk... 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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