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

[Mark Abraham]

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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