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

[Dallas Warren]

What is the difference between the four systems you are referring to? How
many atoms is each of them? Do they have exactly the same mdp parameters?
What is the CPU utilization like?

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble a
nail.


On Sat, 3 Aug 2019 at 19:11, 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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