[gmx-users] Debugging

[Erik Lindahl]

Hi,

Hm. not really.

Is the program still running if you run a command like "top"?

And, can you interrupt it with ctrl+c?

(About a year ago we worked around a hardware bug on Athlon CPUs that 
caused total OS hangs, but I'm not aware of any issues on P4).

How long into the simulation does it happen?

Cheers,

Erik

On Feb 18, 2005, at 10:44 PM, Kirill Titievsky wrote:

> Erik,
>> 0. What Gromacs version, hardware, and operating system version are 
>> you
>> using?
> I'm using the current version of GMX posted on the website running
> under Linux Kernel 2.6 on an  P4.
>> 1. By "stop running", do you mean crash, or a freeze where the step
>> count stops updating?
> That's exactly it: simulations just stop running.  No error messages,
> md.log stops in the middle of a line.
>
> Does this give any clues?
>
> thanks
>
>> 2. If it is a Mac (using Altivec) or x86 (using SSE/SSE2/3DNow), try
>> disabling assembly loop support by setting the environment variable
>> NOASSEMBLYLOOPS (to anything) before starting mdrun.
>>
>> Cheers,
>>
>> Erik
>>
>> On Feb 17, 2005, at 2:00 PM, Kirill Titievsky wrote:
>>
>>> Dear All,
>>>
>>> Gromacs seems to just stop running in the middle of half of my
>>> simulations.  No error messages.  Where do I start debugging?  Is
>>> there a debug reporting level in Gromacs?
>>>
>>> Symptoms:
>>> The logs get cut off in the middle of a line.  It appears that this
>>> has something to do with atoms ending up outside the box -- the
>>> trajectory files show some files to be outside and restarting the
>>> simulation shows NaN forces on some atoms, even though I'm using 
>>> soft,
>>> finite potentials.
>>>
>>>
>>> Many thanks
>>>
>>> Kirill Titievsky
>>> Chemical Engineering
>>> MIT
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>>
>>
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