mailRe: 'ellipsoid' crash


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Posted by Edward d'Auvergne on November 05, 2008 - 21:10:
Tyler,

This is an easy one.  Just delete the ellipsoid directory!

The problem is that the full_analysis.py scipt is not very robust.
It's checking for the 'ellipsoid/init' directory to determine which
round of optimisation it is up to.  Maybe it would be an idea to
modify the script to be more robust to handle the directory existing
yet the final results file being missing for any round.  I would guess
that relax was killed during its execution, hence the directory exists
yet the results are missing.  I can't do this at the moment but if you
would like play with some python coding to implement it yourself, the
changes could be incorporated back into relax for the benefit of all.
This may not be simple though, so just deleting the offending
directory will do the trick.

Regards,

Edward


On Wed, Nov 5, 2008 at 6:59 PM, Tyler Reddy <TREDDY@xxxxxx> wrote:
Hi,

Using the full analysis script, optimization of the 'ellipsoid' model 
crashes
out early with the following output:

relax> results.write(file='results', dir='ellipsoid/init/', force=True,
compress_type=1)
Opening the file 'ellipsoid/init//results.bz2' for writing.
RelaxError: Cannot open the file 'ellipsoid/init//results.bz2'.  No such 
file or
directory.

I'm not sure why it would try to open this directory though. Isn't it odd 
that
there are 2 forward slashes?

Tyler


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