Dear Michal Speed-up wrt what?
PWSCF : 1d 4h27m CPU 7h43m WALL
AFAIK, the sensible quantity is WALL... HTH Giuseppe Quoting Michal Krompiec <[email protected]>:
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
GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: <[email protected]> _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
