Andrew S. Rosen
Andrew S. Rosen
@shyuep I think this was closed in #264.
I agree with what's written here. I have encountered this issue countless times, and it's extremely compilation-dependent. It commonly crops up when Algo = All is used (also Algo =...
@shyuep this can be closed.
Good suggestion. My only concern with this is that not all machines may have this utility (Wikipedia says it's not part of the Unix standard, although I imagine most machines...
@xivh: Thanks for reporting, but isn't it found here? https://github.com/materialsproject/custodian/blob/202b941ab9c5d8fc3b9b9e5bb26a9e280ba1e0ea/custodian/vasp/handlers.py#L73
Ah, I believe you're correct.
@utf, alternatively this could be something we incorporate into `atomate2` directly. That could be easier, but I could see arguments for both approaches.
@yang-ruoxi --- actually that's the problem I ran into. The issue is if you take a small molecule like CO and run on a full KNL node, VASP will automatically...
@yang-ruoxi: I have confirmed that even if the user changes NBANDS in the INCAR, VASP will still override it (see attached). [OUTCAR.txt](https://github.com/materialsproject/custodian/files/11415846/OUTCAR.txt) Unfortunately, I was not able to come up...
Just noting here that this will be an even bigger problem for CPU nodes on Perlmutter, which have 128 cores.