[gmx-developers] gmx performance-log database

Berk Hess hess at kth.se
Wed Oct 24 17:47:43 CEST 2012


We have been discussing this topic among developers.

In 4.6 he log file now contains all compiler flags, processor details etc.
So we could process the log files automatically to get the entries.
There are several things that would need to be checked for reliable
number though: correct input tpr, empty machine, etc.
So we can't publish the numbers as reliable numbers.
We were thinking about having two databases, one "certified" one
and one open one where everyone can submit.



On 10/24/12 17:05 , Raf Ponsaerts wrote:
> Dear gmx-developers,
> I don't know whether the following idea already has been proposed, but
> here I go...
> Would it be useful to have an online database where people would be able
> to submit their performance log after a run?
> It is probably not too difficult to automatically generate a small log
> file, such as md.log that contains the input parameters, "mega-flops
> accounting output" and the hardware specs (CPU-type, GPU-type, number of
> nodes, cores, threads, OS, kernel, parameters gmx-compilation...) that
> were used for the run. Otherwise, easily a script could be written that
> extracts such data from md.log.
> Depending on the willingness of the gmx-community, such a
> performance-logfile could be submitted to an online gmx-database.
> I guess that putting such data in a database (e.g. PostgreSQL) could be
> of value to the developers, when statistical information easily can be
> derived from such a database. Comparing side-by-side benchmarks is
> always tricky issue (different hardware, OS, GMX versions, ...). But
> still...
> Scripts that automatically analyze performance-data might also
> facilitate or speed up the revision-process, e.g. validate the effect of
> a git-commit if a developer keeps track of his performance data in a
> database. It could also be useful to code-testers or production users
> that would like to keep track - or get an automated overview while
> tweaking parameters.
> Since good performance is relevant but not the most important issue,
> do not take this proposal as some kind of feature-request!
> I guess that the core-devel team does not really have the time to work
> on this. But, there might also be other members (gmx-users) of the
> gmx-community that wish to spend some time to implement this. So, I
> would like to know how relevant and realistic you think this idea is.
> I'm curious to read your thoughts on this.
> regards,
> raf
> --------------------
> Raf Ponsaerts, Phd
> KULeuven, Belgium

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