[DFTB-Plus-User] performance on ryzen cpus

[Ben Hourahine]

There are reports that OpenBLAS is faster than MKL on AMD, for example:

https://discourse.julialang.org/t/openblas-is-faster-than-intel-mkl-on-amd-hardware-ryzen/8033


On 12/12/18 18:40, Karol Strutynski wrote:
> Hello,
>
> Best Regards,
> --
> Karol Strutyński
> CICECO - Aveiro Institute of Materials
> Department of Chemistry
> University of Aveiro
> Office 29.3.25
> 3810-193, Aveiro, PORTUGAL
> Phone: +48 739259476
> Mail: strutynski.karol at gmail.com, skarol at ua.pt
> ORCID: http://orcid.org/0000-0001-8733-9012
>
> On Wed, 12 Dec 2018 at 18:18, Ben Hourahine
> <benjamin.hourahine at strath.ac.uk> wrote:
>> Hello Karol,
>>
>> what are you using for BLAS operations? Reasonable size ground state
>> calculations use >95% of the cpu time inside LAPACK/BLAS.
> I tested several options, and intel MKL with ifort result in best performance.
>
>> Regards
>>
>> Ben
>>
>> On 12/12/18 17:53, Karol Strutynski wrote:
>>> Hello,
>>> My group have a machines with ryzen EPYC processors. I noticed that
>>> the performance of DFTB+ (version 18.2) is much worse than on
>>> equivalent intel cpu.
>>> I tried various compilers (gcc , ifort, aocc flang) with variation of flags.
>>> The best I got was using intel 2018 compiler with "-O3 -qopenmp -ip
>>> -standard-semantics -heap-arrays 10 -axAVX  -xHost -fast" flags.
>>> The results are usually the same - intel cpu is much faster than EPYC,
>>> in extreme cases the times are almost three times larger.
>>>
>>> The other programs compiled on the ryzen present performance similar
>>> to intel machine.
>>>
>>> It is quite possible I missed something during optimization. Does
>>> anybody have experience with running dftb+ on amd based machines?
>>>
>>> Best Regards,
>>> --
>>> Karol Strutyński
>>> CICECO - Aveiro Institute of Materials
>>> Department of Chemistry
>>> University of Aveiro
>>> Office 29.3.25
>>> 3810-193, Aveiro, PORTUGAL
>>> Phone: +48 739259476
>>> Mail: strutynski.karol at gmail.com, skarol at ua.pt
>>> ORCID: http://orcid.org/0000-0001-8733-9012
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>> --
>>       Dr. B. Hourahine, SUPA, Department of Physics,
>>     University of Strathclyde, John Anderson Building,
>>             107 Rottenrow, Glasgow G4 0NG, UK.
>>     +44 141 548 2325, benjamin.hourahine at strath.ac.uk
>>
>> 2013/4 THE Awards Entrepreneurial University of the Year
>>       2012/13 THE Awards UK University of the Year
>>
>>    The University of Strathclyde is a charitable body,
>>         registered in Scotland, number SC015263
>>
>> _______________________________________________
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-- 
      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
            107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk

2013/4 THE Awards Entrepreneurial University of the Year
      2012/13 THE Awards UK University of the Year

   The University of Strathclyde is a charitable body,
        registered in Scotland, number SC015263