[gmx-developers] gmx performance-log database

Raf Ponsaerts raf.ponsaerts at med.kuleuven.be
Wed Oct 24 17:05:24 CEST 2012

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

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.




Raf Ponsaerts, Phd
KULeuven, Belgium

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