Problem with VASP6

[suyeon_ju]

Hello

I've read in vaspwiki that on-the-fly machine learning force fields are available from VASP6.0 or higher.
(wiki/index.php/Machine_learning_force_field:_Theory)
I followed the exact tutorial from this site: wiki/index.php/Liquid_Si_-_MLFF.
However, when I run the MD simulation with vasp.6.1.0, it says
ERROR: ML_INTERFACE: Machine learning feature (ML_FF_LMLFF=.TRUE.)
is not supported in this version!
Is vasp.6.1.0 currently not supporting the machine learning part? or are there any ways to solve this?

Thank you.

[ferenc_karsai]

Currently the machine learning code is extensively rewritten for robustness and speed.
We will distribute the updated version most likely late this year or early next year.

[suyeon_ju]

Thank you

[alex]

Hi there,

do you have a timeline for the re-release available? I just upgraded my V5 license because of that feature...

Thanks and best regards,

alex

[ferenc_karsai]

We still don't have a definite timeline, since we are still heavily debugging and working on making the code very robust.

We can only assure that the machine learning code will be available in future realeses.

[alex]

Thank you Ferenc.

Could anybody point me to some working tools for the generation/development of forcefields from e.g. MD simulations, please? I'm interested in diffusion in transition metal oxides.

Thanks again,

alex

[john_low1]

Alex,

We have been getting good results for alloys with DeepMDkit. http://www.deepmd.org/

I can't say that it is easy to build or use DeepMDkit, but it works once it is installed correctly. It has a nice ML algorithm for fitting.

If you try it, let me know if it works for you. It would be good to compare notes.

John

[pjerabek]

Dear VASP Team,

I have recently installed VASP 6.2.0 on our cluster and found that ML is not yet integrated.

Could you give an update regarding machine-learning integration in VASP? (weeks, months?)

Thank you and best wishes,

--- Paul

[ferenc_karsai]

Indeed machine learning is still not included in the latest VASP. There will definitely be a clearly noticable announcement when it will be included.

We aim to include it within this year and it looks very positive that it will happen.

[pjerabek]

Thank you very much for the update, Ferenc!

I'll keep an eye out then.

Best,

-- Paul

[deepika_deepika]

Dear VASP Team,

I followed the VASP wiki page on ML using VASP 6.2.1, but the output files are usual AIMD (No output files related to ML Keywords). May I know does the VASP 6.2.1 upgrade has access to the ML interface. Thank you.

Best regards,
Deepika

[andreas.singraber]

Dear Deepika,

I'm sorry, the machine learning code is not yet distributed with VASP 6.2.1. However, we aim to include it in the upcoming release, please stay tuned...

Best,
Andreas Singraber