Thank you very much again. Best regards.
2016-11-08 18:27 GMT+01:00 Paolo Giannozzi <[email protected]>: > The number of H\psi products, as well as the number of scf iterations, is > not directly related to the size of the systems, but larger systems are > often more difficult to converge than smaller ones, and there may be > significant differences between "nasty" and "easy" systems. > > Paolo > > On Tue, Nov 8, 2016 at 4:07 PM, Pablo García Risueño < > [email protected]> wrote: > >> 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 <[email protected]>: >> >>> 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 < >>> [email protected]> 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 <[email protected]>: >>>> >>>>> 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 < >>>>> [email protected]> 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 <[email protected]>: >>>>>> >>>>>>> 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" <[email protected]> >>>>>>> *Para: *"PWSCF Forum" <[email protected]> >>>>>>> *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 >>>>>>> [email protected] >>>>>>> http://pwscf.org/mailman/listinfo/pw_forum >>>>>>> >>>>>>> >>>>>>> _______________________________________________ >>>>>>> Pw_forum mailing list >>>>>>> [email protected] >>>>>>> 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 >>>>>> [email protected] >>>>>> 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 >>>>> [email protected] >>>>> 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 >>>> [email protected] >>>> 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 >>> [email protected] >>> 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 >> [email protected] >> 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 > [email protected] > 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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