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
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