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 can easily be mitigated. :) Den lør. 25. feb. 2023 kl. 22.16 skrev Daniel Bennett <db...@cantab.ac.uk>: > 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 > running on 48 cores with just under 4GB memory per cpu. The calculations > run and eventually crash, either in the SCF loop or when computing the > bands. From my submission script: "srun: error: holy7c02611: task 5: > Killed" it looks like one of the cores gets stopped, and then the > calculation hangs. I tried setting ulimit -s unlimited and ulimit -m > unlimited, but that didn't help. I also decreased the mesh cutoff and > kpoints from 600Ry to 400Ry and 12x12x1 to 8x8x1, but the calculations > still run out of memory eventually. > > Does anybody have any general advice for getting larger calculations with > SOC to run without running out of memory? I could try increasing the number > of cores, but I wanted to see if anybody had some advice first because the > wait time is a lot longer for a larger number of cores, which makes it take > a long time to troubleshoot. I did try going up to 96 cores (2 nodes), but > it still crashes. > > I'm not sure if I can send attachments to the mailing list, but if not I > can send inputs / outputs privately > > Thanks, > > Daniel Bennett > > > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence > (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!VJ6dNL-0-ztPLYjo9nyf0U6oWg9E4yUL2dpwIavhqG8_fCPtLxlZBt0ZW4ZCD8oJSNuN_S5CVgphwWrjeg$ > ) > -- Kind regards Nick
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
