Question regrading New vasp tag in MLFF

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exk301 · #1 Post by **exk301** » Thu May 11, 2023 9:48 pm

Hello,

As a new user, I was fitting force field using the ML_ISTART tag in vasp 6.3.0. I saw new tag ML_mode is recommended to be used instead of it in vaspwiki.
I was wondering if there's any performance difference between two tags, as I'm not planning to be able to upgrade my vasp version anytime soon.

Thank you!!!

#2 Post by **ferenc_karsai** » Fri May 12, 2023 8:38 am

The ML_MODE tag uses internally the ML_ISTART tag, so from that you have no performance gain.
However VASP 6.4.1 has a fast force field which is really a game changer in terms of calculation speed. It's 20-100 times faster than the force field in VASP 6.3.0.

So I would strongly advise everybody to upgrade to VASP 6.4.1.

exk301 · #3 Post by **exk301** » Fri May 12, 2023 5:17 pm

Thank you, ferenc_karsai!!!!

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Question regrading New vasp tag in MLFF

Question regrading New vasp tag in MLFF

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