Stefano, Here are the input file and a short script to run tests.
Huiqun ----- Original Message ----- From: "degironc" <[email protected]> To: <pw_forum at pwscf.org> Sent: Friday, November 24, 2006 4:39 PM Subject: Re: [Pw_forum] Comparison of 3.1.1 and 3.2 (cvs) > Dear Huiqun Zhou, > a couple of changes have been made in the mixing routine (mainly to > reduce its > huge memory requirement in certain cases) from 3.1.1 to 3.2. These might > be the reason for the different behaviors. Could you please post your > input so that we can try to fgure out what happened ? > Since every realization of an algorithm is the result of a compromise > between speed, > memory use, work required to implement it, etc and since every compromise > will likely > be more or less good depending on the particular application considered, a > comparison for > different "typical" cases would also be useful in order to assess the > "average" performance > (or loss of it) from 3.1.1 to 3.2 > Thank you, > stefano > > Huiqun Zhou wrote: > >> Kostya, >> >> The number of SCF iterations is indeed the same regardless of the >> number of CPU cores used for both versions. Furthermore, the process >> of SCF convergence is precisely the same whatever we use 1, 2 or 4 >> CPU cores. This is true for both versions. And the final total energy >> found >> by both version is the same. But, the behaviour of convergence of one >> version compared to another is different if you watch the changes of >> numbers after decimal point. It seems that the criteria of convergence of >> each version are different. >> >> I have created three graphs for the pattern of convergence on 1, 2, 4 >> cores >> (but they are tottally the same as mentioned above). Each graph contains >> a comparison of patterns of the two versions. Please let me know where >> I can post the graphs, each of which is about 55KB, as I don't think this >> forum permit posting a file with such large size. >> >> Here I first include the six data files extracted from the results. you >> can >> plot the graph yourself, too. >> >> Please give me a pointer what kind of benchmarks you want me to run. >> Do you think it's worth tring the same system with different type of run >> (relax, ...), >> different method of diagonalization? Currently, all results I reported >> made use >> of 'david' method for diagonalization. >> >> Regards, >> >> Huiqun >> >> >> ----- Original Message ----- From: "Konstantin Kudin" >> <konstantin_kudin at yahoo.com> >> To: <pw_forum at pwscf.org> >> Sent: Friday, November 24, 2006 1:42 AM >> Subject: Re: [Pw_forum] Comparison of 3.1.1 and 3.2 (cvs) >> >> >>> >>> --- Huiqun Zhou <hqzhou at nju.edu.cn> wrote: >>> >>>> (2) Version 3.1.1 is much faster than the cvs version as the former >>>> took only 13 scf iterations to reach convergence while the latter >>>> needed 16 iterations. >>> >>> >>> Dear Huiqun, >>> >>> If the number of the SCF iterations is the same regardless of the >>> number of cpus for both versions, then please post some kind of >>> convergence pattern like for total energies. That would give developers >>> a chance to evaluate if any of the recent changes might have caused >>> this. Sometimes small numerical noise is a benign "feature", and >>> sometimes it is a bug, so figuring out what is going on for your test >>> would be useful. >>> >>> Also, perhaps you could try a different benchmark to see how things >>> work there, if there are any differences found there as well. >>> >>> Kostya >>> >>> >>> >>> ____________________________________________________________________________________ >>> Sponsored Link >>> >>> Compare mortgage rates for today. >>> Get up to 5 free quotes. >>> Www2.nextag.com >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- A non-text attachment was scrubbed... Name: input.zip Type: application/octet-stream Size: 1073 bytes Desc: not available Url : /pipermail/attachments/20061124/a9e20d74/attachment.obj
