Re: [Rings-code-news] RINGS Runtime Fail

[Sébastien Le R. <seb...@ip...>]

Le 02/09/2014 20:00, Stefan Bringuier a écrit :
> Dear Developers,
>
> I'm getting segmentation faults when trying to carry-out rings 
> analysis on large systems ( > 10,000 atoms). I presume that the RINGS 
> code was primarily developed for small Ab-initio MD simulations but is 
> there a fundamental reason why larger systems would fail to run?

Dear Stefan, Yes it was primarily designed for AIMD models, and no there 
is no such reason that could explain why it fails.
> This only happens during the rings analysis other options such as RDF, 
> angles, and bonds execute without issues. Although probably not too 
> revealing; below is the error from RINGS:
>
Well to help you I would need more details (copy of your input, options 
files and sample of your data),
but it seems that you are familiar with compilers I would recommand to 
build a version of the code
using detailed debugging flags.

ex for Gfortran: FCFLAGS="O0 -Wall -g3 -pg -ggdb3 -cpp -dA -dD -dH -dp 
-dP -dy -fvar-tracking -fbounds-check"

Then at runtime you will get much more information regarding the error 
you are experiencing.

Good luck

-- 
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Dr. Sébastien Le Roux
Ingénieur de Recherche CNRS
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E-mail: seb...@ip...
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