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materialsproject / atomate2

atomate2 is a library of computational materials science workflows
https://materialsproject.github.io/atomate2/
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VASP rule: if `LELF=True` then `NPAR=NCORE=1` #423

Open Andrew-S-Rosen opened 1 year ago

Andrew-S-Rosen commented 1 year ago

The VASP manual states that if LELF is set to True, NPAR (and NCORE) should be 1. Let's add a check for that in https://github.com/materialsproject/atomate2/blob/main/src/atomate2/vasp/sets/base.py

Source: https://www.vasp.at/wiki/index.php/LELF

Andrew-S-Rosen commented 1 year ago

Tagging @matthewkuner, enjoyer of all things INCAR flags.

matthewkuner commented 1 year ago

Does this affect results, speed, or whether or not anything will run at all?

Andrew-S-Rosen commented 1 year ago

I have absolutely zero clue 😅

JaGeo commented 1 year ago

We can add that check. Same is btw True for Lepsilon=True computations. NPAR=1 needs a lot more memory, however.

ELF computations had a bug in one of the latest VASP versions. Not sure it's patched.

JaGeo commented 1 year ago

And, @arosen93 , have you seen this? https://www.vasp.at/forum/viewtopic.php?t=16792

JaGeo commented 1 year ago

This is the patch, btw: https://github.com/Chengcheng-Xiao/VASP_LOL

utf commented 1 year ago

These fixes seem like things that should be added to custodian? Perhaps they already are?