Update of bug #20531 (project relax):
Status: None => In Progress
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Follow-up Comment #4:
I unfortunately cannot currently reproduce this bug. I created the system
test:
$ relax -s Mf.test_bug_20531_molmol_macro_write_relaxfault
to try to trigger the bug, but that did not work!
A better way to do this would be if the final results file could be attached
to this bug report (you should have the file final/results.bz2 at this stage).
To keep your data confidential and to help in the debugging, would you be
able to perform the following steps:
1) First, please attach the information from '$ relax --info', as this was
unfortunately not attached last time. This can simply be pasted into the
'Post a Comment' section.
2) Download the attached 'bug_trigger.py' script into your model-free
analysis directory.
3) Run it in the prompt mode with '$ relax bug_trigger.py'.
4) See that the RelaxFault occurs with this script.
5) Open the final/results.bz2 compressed XML file in a text editor and look
for the residue sections.
6) Delete blocks of residues (from the <res ...> to </res> tags) until you
are left with just one or two residues which trigger the RelaxFault. Make
sure you preserve the <mol ...> and </mol> tags. Any mistakes you make will
be very obvious when you run the 'bug_trigger.py' script.
7) Attach this minimum results file which triggers the bug. With only 1 or
2 residues, most of your data is kept confidential. You can even randomise
the relaxation data and model-free parameter values of the remaining residues,
and remove PDB references and structural data if you would like 100%
confidentiality.
If you can do this, then with this absolute minimal relax state file I should
be able to find a fix to the problem within 5 minutes. The trick is that I
can add the state file, with your permission of course, to the relax test
suite and create a quick system test which triggers the bug (based on the
'bug_trigger.py' script). Once I can reliably reproduce the bug in a system
test, I can usually fix the bug in less time it takes to make the system test.
And an additional advantage is that the bug can never return to relax.
Cheers!
(file #17274)
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Additional Item Attachment:
File name: bug_trigger.py Size:3 KB
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Reply to this item at:
<http://gna.org/bugs/?20531>
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[bug #20531] Fully automated model free calculations finish with the error "RelaxFault: RelaxError: Impossible to be here"