on behalf of Nick
Papior
Sent: 27 February 2023 03:07
To: siesta-l@uam.es
Subject: Re: [SIESTA-L] Memory problems with SOC
I think that this is a memory leak in MKL, could you try a later revision?
Please see details here:
https://urldefense.com/v3/__https://gitlab.com/siesta-project/siesta
I think that this is a memory leak in MKL, could you try a later revision?
Please see details here:
https://urldefense.com/v3/__https://gitlab.com/siesta-project/siesta/-/issues/29__;!!D9dNQwwGXtA!VJ6dNL-0-ztPLYjo9nyf0U6oWg9E4yUL2dpwIavhqG8_fCPtLxlZBt0ZW4ZCD8oJSNuN_S5CVgp2mkfOgg$
So I think it
Hi all,
I'm running some calculations with SOC for a slab-like system with ~100 atoms,
~1300 orbitals, and am having some issues running out of memory. I ran the same
calculations with no SOC and things went fine.
I'm using the PSML version with intel/mkl 2021.2.0. The calculations are
