On Thu, 14 Mar 2019 at 10:00, Oliver Arnolds
<[email protected]> wrote:
>
> Dear all,
>
> I am new to using relax and run the GUI of relax 4.0.8. and 4.1.1 version on
> Mac OS High Sierra 10.13.6. When trying to fit my relaxation data I ran into
> to following problem: The Monte Carlo simulation seemed to get stuck at
> random simulation numbers (mostly before reaching 100) without giving an
> error output. I thought it might have been a hardware problem as 100% of the
> CPU was used so I reduced the number of spins to 20 and it worked. By
> coincidence I found that after successfully running a MC with a small number
> of spins and then repeating it with the whole protein strangely seemed to
> solve the problem. As I was able to reproduce this I set up a new pipeline
> for another protein of similar size and repeated the procedure as before
> which then failed. When going back to the pipeline that already worked before
> there is no issue when running relax for the whole protein.
> I encounter this problem for both versions of relax that I use and as far as
> I can tell I didn’t make a mistake regarding the setup. I tried it on another
> Mac with better hardware and it showed the same result, too.
> Did anyone else ran into this problem before or does know a solution for it?
> I already searched the archive but did not find any post that described
> something similar.
> I hope you can help me!
Hi Oliver,
Welcome to the relax users mailing list! Please note that I will be
going on a 3 week holiday starting tomorrow, so I may not be able to
help you so quickly. The issue as you describe it does not sound like
a software issue but, as you suggest, a hardware issue. Can you run
this on a different computer to check? If that works, re-run it on
the original computer.
Could you also give more details about what you are running? There
are many NMR dynamics analysis types implemented in relax. I can only
assume that you are running the automated model-free analysis in the
GUI. If so, which part of the analysis do the MC simulations fail on?
Note that some simulations can take a long, long time. Especially if
there is some bad input data or an inaccurate 3D structure is used for
the vector orientations. Also note that this is often the case in
model-free analyses if the essential temperature control and
calibration has not been performed:
http://www.nmr-relax.com/manual/Temperature_control_and_calibration.html
I hope some of this scattered information helps.
Regards,
Edward
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