Hi,
Sorry for not responding sooner, I have been flat out preparing for
the Euromar conference. But this is an easy answer. This issue is a
well known bug which is in the full_analysis.py script convergence
testing, and not in core of the relax program. The problem is that
the iterative minimisation/model selection can sometimes be caught in
a loop, usually of 2 or 3 (sometimes more) iterations. Here the
algorithm is actually looping between 2 or 3 very similar universes (=
models), hence never converges (the convergence test is for the same
universe + same parameters in 2 subsequent iterations). What is
needed is someone to come up with an algorithm to add to
full_analysis.py to catch this and break. This will be very simple,
but no one has had the time to fix it yet. I hope this helps.
Regards,
Edward
On Mon, Jun 22, 2009 at 8:20 PM,
anonymous<NO-REPLY.INVALID-ADDRESS@xxxxxxx> wrote:
URL:
<http://gna.org/bugs/?13744>
Summary: relax fails to report convergence even though
output files are identical
Project: relax
Submitted by: None
Submitted on: Monday 06/22/2009 at 20:20 CEST
Category: relax's source code
Severity: 3 - Normal
Priority: 5 - Normal
Status: None
Privacy: Public
Assigned to: None
Originator Name: Mikaela
Originator Email: mikaela.stewart@xxxxxxxx
Open/Closed: Open
Discussion Lock: Any
Release: 1.3.3
Operating System: GNU/Linux
_______________________________________________________
Details:
Hi! I am new to relax and I don't think this is a bug, but more likely a
misunderstanding on my part. I am using full_analysis.py to run relax on my
protein of interest and the 'sphere' run works great with convergence after
9
rounds, but when I run 'prolate' or 'oblate' it fails to report that the
model
has converged and stop looping. The results files in the opt directory for
the last round is the same as the previous round. Doesn't this mean that
the
program has converged? Thank you for your help.
Mikaela
_______________________________________________________
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<http://gna.org/bugs/?13744>
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Re: [bug #13744] relax fails to report convergence even though output files are identical