[QE-users] Optimizing QE Install

[Lorenzo Paulatto]

A bad compilation, may reduce performance by a factor 2, not 10. On the other hand hardware matters, CPU clock, CPU ability to sustain that clock for long periods of time, amount of L1, L2 and L3 cache, RAM access speed, disk speed. All these factors matter. Anyway, you can easily grab a free student/non-commercial version of the Intel or PGI compilers and see how much difference it makes.

hth
--
Lorenzo Paulatto - Paris
On Jan 23 2021, at 10:21 pm, Robert Stanton <stantor at clarkson.edu> wrote:
> Dear all,
>
> I am able to successfully install parallel QE and get everything to run smoothly, however after testing against an install on an externally maintained cluster I'm finding my speed to be slower by a factor of 5-10x when keeping the system, core number, QE version, etc. the same.
>
> I'm not sure the degree to which this could be a hardware discrepancy (Xeon Silvers vs new EPYCs), v.s. how much could be a sub-optimal compilation of QE. The slower QE install is being done with blas/lapack 3.8.0 and openmpi 1.10.7. I'm just curious if there is anything very clearly not ideal about this environment, or if it is likely something I'll just need to troubleshoot with smaller settings? Thanks so much in advance for any insights you can provide!
>
> Regards,
> Robert Stanton
> Graduate Student
> Clarkson University
>
>
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