[gmx-users] # of threads different than # of cores -> gmx hangs.

[XAvier Periole]

Ok, tks. I'll try then :))

XAvier.

On Nov 22, 2013, at 4:31 PM, Mark Abraham <mark.j.abraham at gmail.com> wrote:

> Hardware detection and management of the results is greatly improved since
> 4.6.1, so we would expect relevant changes, particularly if -pin off makes
> it work (very slowly)
> 
> Mark
> On Nov 21, 2013 7:37 PM, "XAvier Periole" <x.periole at rug.nl> wrote:
> 
>> 
>> For the record:
>> 
>> I do not expect this issue to be affected by an update to gmx4.6.4 …
>> 
>> But the problem is fixed by turning the pin option off.
>> 
>> XAvier.
>> 
>> On Nov 21, 2013, at 6:04 PM, Szilárd Páll <pall.szilard at gmail.com> wrote:
>> 
>>> Hi,
>>> 
>>> It's not expected, but instead of trying to figure out what the issues
>>> is with 4.6.1, you should really update to the latest version. If the
>>> problem persists with 4.6.4, we shall have a closer look.
>>> 
>>> Cheers,
>>> --
>>> Szilárd
>>> 
>>> 
>>> On Thu, Nov 21, 2013 at 11:38 AM, XAvier Periole <x.periole at rug.nl>
>> wrote:
>>>> 
>>>> Dears,
>>>> 
>>>> When running on multiple nodes I get GMX-461 hanging if the number of
>> threads is not a multiple of the number of cores.
>>>> 
>>>> example: with 11 nodes having 24 cores each, defining 253 threads (23
>> threads per node) or 264 threads (24 threads per node) would work but
>> defining 256 threads would result in mdrun to hang for long time.
>>>> 
>>>> That might be expected and not really an issue but that be nice if
>> anyone knows why.
>>>> 
>>>> Thanks,
>>>> XAvier.
>>>> --
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