[gmx-developers] head mdrun broken?

[Sander Pronk]

And Berendsen pressure coupling fails with a segv in pme.c - calc_idx because of NaNs in the reciprocal box size..


On Dec 22, 2009, at 11:36 , Carsten Kutzner wrote:

> Hi Berk,
> 
> thanks for fixing it. I can now run a single process again.
> However, in parallel there still seems to
> be a problem:
> 
> Program mdrun, VERSION 4.0.99_development_20090927
> Source code file: domdec.c, line: 4159
> 
> Software inconsistency error:
> Unknown state entry encountered in dd_redistribute_cg
> 
> Carsten
> 
> 
> hess at sbc.su.se wrote:
>> Hi,
>> 
>> There were many issues, but I think I have fixed them all,
>> both for tpx and cpt.
>> 
>> Berk
>> 
>>> Hi,
>>> 
>>> This is exactly the problem I mailed Michael Shirts about a few days ago.
>>> I think he placed back the xi i/o line, but with double iso real.
>>> You can fix it, or wait till Michael fixes it.
>>> 
>>> Berk
>>> 
>>>> Hi,
>>>> 
>>>> there seems to be a problem with the current head version;
>>>> I get a segmentation fault when I read in a tpr file. It happens
>>>> at tpxio.c line 1978, ndo_double(state->nosehoover_xi ...
>>>> Maybe this is already dealt with.
>>>> 
>>>> Carsten
>>>> 
>>>> 
>>>> 
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>> 
> 
> -- 
> Dr. Carsten Kutzner
> Max Planck Institute for Biophysical Chemistry
> Theoretical and Computational Biophysics Department
> Am Fassberg 11
> 37077 Goettingen, Germany
> Tel. +49-551-2012313, Fax: +49-551-2012302
> www.mpibpc.mpg.de/home/grubmueller/
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