[gmx-users] using only one socket

[Andrei Neamtu]

Many thanks!

Andrei


On Thu, Jul 28, 2016 at 1:21 PM, Szilárd Páll <pall.szilard at gmail.com>
wrote:

> The third command will work as you expect it, but you would be better
> off using -ntmpi and -ntomp instead of -nt.
> --
> Szilárd
>
>
> On Thu, Jul 28, 2016 at 7:50 AM, Andrei Neamtu <neamtuandrei at gmail.com>
> wrote:
> > Hi,
> >
> > I have a dual socket machine with only 1 Tesla K40. I want to run mdrun
> > using the cores of ONLY one CPU in conjunction with the K40.
> > Hyper-threading is enabled. Each CPU has 12 physical cores (24 logical
> > cores with hyper-threading). Which one of the following instances should
> I
> > use?
> >
> > mdrun -nt 12 -pin on ....
> >
> > mdrun -nt 24 -pin on ...
> >
> > mdrun -nt 12 -pinoffset 0 -pinstride 1 ...
> >
> > mdrun -nt 24 -pinoffset 0 -pinstride 0 ...
> >
> > Thank you very much for any opinion!
> >
> > Andrei
> > --
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