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

[XAvier Periole]

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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