[gmx-developers] head mdrun broken?

[hess at sbc.su.se]

Hi,

I don't know if I fixed this as well.
If not, you'll have to ask Michael.

Berk

> 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/
>> www.mpibpc.mpg.de/home/grubmueller/ihp/ckutzne/
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