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Problem with VASP6

Posted: Tue Jun 02, 2020 12:24 pm
by 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.

Re: Problem with VASP6

Posted: Wed Jun 03, 2020 6:19 am
by 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.

Re: Problem with VASP6

Posted: Wed Jun 03, 2020 11:53 am
by suyeon_ju
Thank you

Re: Problem with VASP6

Posted: Fri Oct 16, 2020 8:41 am
by 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

Re: Problem with VASP6

Posted: Wed Oct 21, 2020 8:38 am
by 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.

Re: Problem with VASP6

Posted: Thu Oct 22, 2020 7:08 am
by 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

Re: Problem with VASP6

Posted: Wed Oct 28, 2020 12:44 pm
by 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

Re: Problem with VASP6

Posted: Wed Apr 14, 2021 1:10 pm
by 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

Re: Problem with VASP6

Posted: Thu Apr 15, 2021 6:07 am
by 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.

Re: Problem with VASP6

Posted: Thu Apr 15, 2021 3:03 pm
by pjerabek
Thank you very much for the update, Ferenc!

I'll keep an eye out then. :)

Best,

-- Paul

Re: Problem with VASP6

Posted: Wed Sep 29, 2021 4:16 pm
by 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

Re: Problem with VASP6

Posted: Mon Oct 04, 2021 2:09 pm
by 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