[gmx-users] using only one socket

[Szilárd Páll]

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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