[Wien] RAM usage for large k-list of a big slab

pluto pluto at physics.ucdavis.edu
Fri Jun 7 09:27:41 CEST 2024


Dear All,

I would appreciate if you could comment on the RAM use during the band 
calculation.

I attach a graph of RAM use over several hours (this is now on i9 14900k 
with approx. 110 GB of RAM). This is during the calculation of 
51x51=2601 k-points for a very large slab (60 non-equivalent atoms). 
This is running x lapw1 -band -up -p with 4x localhost, and without omp:

Wed Jun  5 01:25:27 PM CEST 2024> (x) lapw1 -band -up -p

You can see that at some point swap activates, then actually after a 
some time one of the localhost runs crashes.

Is the behavior normal? Can something be changed by adjusting some 
settings? Possible problem with the WIEN2k compilation or with this 
particular calculation?

Best,
Lukasz
-------------- next part --------------
A non-text attachment was scrubbed...
Name: WIEN2k_RAM_more.jpg
Type: image/jpeg
Size: 23935 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20240607/574c9086/attachment.jpg>


More information about the Wien mailing list