Please provide inputs and outputs
On 4/28/23 11:41, Tom Demeyere via users wrote:
Dear users,
Yesterday I wanted to perform a small calculation on a centred Pt13
nanoparticle in a 20 Å box, I tried QE 7.1 and QE 7.2 with the exact
same input, hardware and parallelisation parameters. 7.2 end up being
much slower:
QE 7.1:
15th iter: 100.5 secs
30th iter: 184.2 secs
QE 7.2:
15th iter: 463.5 secs
30th iter: 824.4 secs
But QE 7.2 converge the SCF in fewer steps (still ends up being much
slower). I reproduced this behaviour on 2 other machines and playing
with parallelisation parameters doesn’t change anything. How to explain
this?
Best regards,
Tom Demeyere
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
