[gmx-users] Performance of GPU Workstation (GPU selection)

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Zitat von Carsten Kutzner <ckutzne at gwdg.de>:

> Are you planning to run a single copy of that MD system across the 4  
> GPUs? I am not
> sure that this will scale well.
> I have benchmarked a ~80000 atom test system on a dual processor  
> E5-2670v2 (altogether
> 20 physical cores on a node @ 2.5 GHz) with 4x GTX 780Ti, which is  
> slightly faster than
> the GTX 780. Even with this larger system I get 21, 46, 57, 61, 64  
> ns/day using
> 0, 1, 2, 3, 4 of the GPUs (at a 2 fs time step). So more than 2 GPUs  
> does not really
> make sense here I would say.

Well, probably 1 System per CPU for the small ones. The larger systems  
run here (~130k atoms (40000 water Molecules) get 38ns/day on 4 16  
core nodes. Would the same performance be in reach with a 2 or 4 GPU  
node?

If we decide to use just two GPUs, would it be better to upgrade to 2  
GTX 980, or use stronger CPUs?