[Pw_forum] Comparison of 3.1.1 and 3.2 (cvs)
hqzhou at nju.edu.cn
Fri Nov 24 10:56:01 CET 2006
Here are the input file and a short script to run tests.
----- Original Message -----
From: "degironc" <degironc at sissa.it>
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,
> Huiqun Zhou wrote:
>> 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
>> 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
>> (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
>> 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.
>> ----- 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.
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