[QE-users] QE+LIBXC on AMD EPYC CPUs poor performances

[Giuseppe Zollo]

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

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