[MMTK] new FF terms: bug in Python implementation

Qadir Timerghazin qadir.timerghazin at gmail.com
Tue Apr 14 18:19:17 UTC 2009


> Unfortunately not. This has been a known problem for a while, although it is
> not as consistent as you found it to be: when I developed the code using
> Python 2.2, it worked under Linux but not on several other systems. At the
> time they were written, all the examples in the MMTK distribution worked
> fine on my development system.
>
> When the first reports of crashes came in, I started analyzing them and came
> to the conclusion that the crashes were somehow related to memory
> management. However, I couldn't find anything in the implementation that
> could be responsible for this, but for lack of time I had to drop the
> investigation. Apparently it is not trivial to have Python code called from
> an extension module.
>
> Since then, Pyrex has provided another way to write force field terms
> without having to resort to writing C code. Debugging is less convenient
> because of the compile cycle, but on the other hand there are clear
> performance advantages to using Pyrex rather than Python.
>

Thank you - we will try to use the Pyrex solution, it seems to be much
more convenient than making a pure C extension. Do you think this
problem has a similar origin with the dihedral harmonic restraint
problem I reported recently?

Cheers,
Qadir

--
Dr. Qadir K. Timerghazin,
NSERC Postdoctoral Fellow

Department of Chemistry
University of Waterloo
200 University Avenue West
Waterloo, ON, Canada N2L 3G1



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