Dear all, I'm experiencing very very poor behavior of QE 7.5 + LIBXC 7.0.0 on AMD EPYC 7713 CPU regardless of the compilation. I've compiled using gcc+ native AMD libraries aocl or gcc+MKL or intel+MKL. In any case, after successful compilation, I receive very poor behavior using r2SCAN meta-GGA. The system is not large (less than 130 atoms) and the same calculation behaves reasonably well on two Intel(R) Xeon(R) Gold 6226R (16 cores each) (much older and much lower benchmark), nearly 300 secs per scf iteration step. Using two AMD EPYC 7713 cpus (64 cores each, much faster and with NUMA access) the performance is even worse than two Xeon(R) Gold 6226R. I've spent days trying to fix it and it seems it could be related to the AMD EPYC architecture. I wonder if anyone has experienced the same and if there are indications on how to handle this drawback. Thanks Giuseppe
-- Giuseppe Zollo Dipartimento di Scienze di base e Applicate per l'Ingegneria University "La Sapienza" of Rome via A. Scarpa 14-16, Rome-Italy phone: +39 06 49766947 -- *Fai crescere le giovani ricercatrici e i giovani ricercatori*** *con il 5 per mille alla Sapienza* Scrivi il codice fiscale dell'Università *80209930587 **Cinque per mille <https://www.uniroma1.it/it/node/23149>*
_______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
