[Pw_forum] Question on scaling of Quantum Espresso

[Pablo García Risueño]

Thank you very much again, this help is very useful. In this point I wonder
if the (*N*h := number of *H*[image: $ \psi$] products needed by iterative
diagonalization) depends on the size of the system, or it is more or less
constant for different kinds of systems.

Best regards

2016-11-08 12:58 GMT+01:00 Paolo Giannozzi <p.giannozzi at gmail.com>:

> There is no similar page for the phonon code, but there is this remark:
> "*For phonon calculations, each of the 3Nat modes requires a time of the
> same order of magnitude of self-consistent calculation in the same system
> (possibly times a small multiple)." *More accurate estimates depend a lot
> upon details of the calculation that are not easy to predict (such as how
> quickly the system converges)
>
> Paolo
>
> On Tue, Nov 8, 2016 at 12:18 PM, Pablo García Risueño <
> garcia.risueno at gmail.com> wrote:
>
>> Thank you very much, prof. Giannozzi, that is what I was looking for. Do
>> you know if a similar page exists for the ph.x code?
>>
>> Best regards
>>
>> 2016-11-08 11:38 GMT+01:00 Paolo Giannozzi <p.giannozzi at gmail.com>:
>>
>>> You can find something here:
>>> http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_us
>>> er_guide/node14.html
>>>
>>> Paolo
>>>
>>> On Tue, Nov 8, 2016 at 11:29 AM, Pablo García Risueño <
>>> garcia.risueno at gmail.com> wrote:
>>>
>>>> Dear Federico
>>>>
>>>> Thank you very much for your message. Unfortunately these tests seem to
>>>> measure the computing time as a function of the number of cores, and not as
>>>> a function of the number of electrons//plane waves//etc.
>>>>
>>>>
>>>>
>>>> 2016-11-08 11:09 GMT+01:00 Federico Iori <federico.iori at u-psud.fr>:
>>>>
>>>>> Hi Pablo.
>>>>>
>>>>> Did you have a look at computational centers benchmark test?
>>>>>
>>>>> I can suggest you
>>>>> http://www.quantum-espresso.org/benchmarks/
>>>>>
>>>>> www.hpc.cineca.it/content/quantumespresso-benchmark
>>>>>
>>>>> I am not sure they can provide all the info you are looking for
>>>>> regarding scaling vs all the parameters of th system thou, but maybe they
>>>>> can help somehow.
>>>>>
>>>>> [image: Université Paris-Sud]
>>>>> *Federico IORI*
>>>>> Marie Curie Fellow
>>>>> Laboratoire de Physique des Solides
>>>>> Bâtiment 510 - Rue André Rivière
>>>>> 91400 Orsay
>>>>>
>>>>>
>>>>> ------------------------------
>>>>> *De: *"Pablo García Risueño" <garcia.risueno at gmail.com>
>>>>> *Para: *"PWSCF Forum" <pw_forum at pwscf.org>
>>>>> *Enviados: *Martes, 8 de Noviembre 2016 10:50:10
>>>>> *Asunto: *[Pw_forum] Question on scaling of Quantum Espresso
>>>>>
>>>>>
>>>>> Dear members of the Espresso community
>>>>>
>>>>> I would like to know how the total execution time of Quantum Espresso
>>>>> (pw.x and ph.x) scales with the different parameters of the system, like
>>>>> number of electrons, size of the box, ecutwfc, etc. It would be very useful
>>>>> for me to know in which parameters the scaling is linear, quadratic or
>>>>> cubic. Of course I can do tests on my own, but they would be just partly
>>>>> reliable due to Amdahl's issues.
>>>>>
>>>>> Thank you very much for your help. Best regards.
>>>>>
>>>>> --
>>>>> --
>>>>>
>>>>> Dr. Pablo García Risueño
>>>>>
>>>>> Institut für Physikalische Chemie, Universität Hamburg, Grindelallee
>>>>> 117, 20146 Hamburg
>>>>>
>>>>> Tel. +49 040 42 83 84 82 7
>>>>>
>>>>> _______________________________________________
>>>>> Pw_forum mailing list
>>>>> Pw_forum at pwscf.org
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>>>>>
>>>>>
>>>>> _______________________________________________
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>>>>>
>>>>
>>>>
>>>>
>>>> --
>>>> --
>>>>
>>>> Dr. Pablo García Risueño
>>>>
>>>> Institut für Physikalische Chemie, Universität Hamburg, Grindelallee
>>>> 117, 20146 Hamburg
>>>>
>>>> Tel. +49 040 42 83 84 82 7
>>>>
>>>> _______________________________________________
>>>> Pw_forum mailing list
>>>> Pw_forum at pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>
>>>
>>>
>>> --
>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>> Phone +39-0432-558216, fax +39-0432-558222
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> --
>>
>> Dr. Pablo García Risueño
>>
>> Institut für Physikalische Chemie, Universität Hamburg, Grindelallee 117,
>> 20146 Hamburg
>>
>> Tel. +49 040 42 83 84 82 7
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
--

Dr. Pablo García Risueño

Institut für Physikalische Chemie, Universität Hamburg, Grindelallee 117,
20146 Hamburg

Tel. +49 040 42 83 84 82 7
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