Hello, I am trying to run a calculation on a 2D slab with a bit of adsorbate (119 atoms in total), and I would like to parallelize it as much as possible. I am using a 3 3 1 Monkhorst-Pack grid (so I have 5 k-points). I tried using -npool 5 -nt 4 using 20 MPI processes and 5 threads per process but, as it seems, the speedup was just 3.7x: PWSCF : 1d 4h27m CPU 7h43m WALL What could have gone wrong, is there anything "obvious" I can do to diagnose the problem? I am using QE 6.4rc, compiled with gcc and OpenMPI, without ELPA.
Best regards, Michal Krompiec Merck KGaA and University of Southampton
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