[gmx-users] Is it possible to control GPU utilizations when running two simulations in one workstation?

[Szilárd Páll]

Hi,

I recommend that you use fewer MPI ranks and offload PME too manually
(e.g. 4 ranks 3 PP one PME)  -- see the manual and recent
conversations on the list related to this topic.
Depending on your system size consider launching two runs side-by-side.

Cheers
--
Szilárd

On Sat, Aug 3, 2019 at 11:11 AM sunyeping <sunyeping at aliyun.com> wrote:
>
> Dear all,
>
> I am trying to run a two MD simulations on one workstation equipped with 4 GPU. First I started a simulation with the following command:
>
> gmx mdrun -v -deffnm md -ntmpi 12 -gpu_id 0,1
>
> By the nvidia-smi command I find the utilizations of GPU 0 and 1 are 74 and 80%, respectively. Then I started another simulation with:
>
>  gmx mdrun -v -deffnm md -ntmpi 12 -gpu_id 2,3
>
> then the utilizations of GPU 0 and 1 decreased to 20% and 23%, and the utilizations of GPU 2 and 3, which ran the second simulation, are 12 and 15%. Both of the two simulations ran with unbearable low speed.
>
> I feel it very stange because a few days ago I also ran two simulations on the same workstation with the same mdrun commands, but the utilizations of all four GPU were higer than 70%. Do you know what may affect the GPU utilizations and how to correct it?
>
> Best regards.
> --
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