[gmx-users] GPU efficiency

[Stéphane Téletchéa]

Le 24/01/2016 07:46, Albert a écrit :
>
> Recently I tested an all-atom system with amber FF, ~5'5000 atoms, NPT 
> ensemble, vdw & electrostatic cutoff=10 A:
>
> 1x GTX 780 Ti
> Gromacs-5.0.7: 30 ns/day
> Amber-14: 44 ns/day
> Desmond-2015v4: 90 ns/day
>
> 2x GTX 780Ti
> Gromacs-5.0.7:  55 ns/day
> Amber-14:  75 ns/day
> Desmond-2015v4: NA (not support multiple GPU running) 

Hi,

Which CPU?
I've seen that reducing the number of CPU used (or better let GROMACS do 
it for yourself)
is better in my case since my CPU are slow (2.1 GHz Xeon E5630, with 
turboboost). I get the same
nearly the same results while using -nt 8, twelve of 24 ... (24 cores 
seen with hyperthreading).

In most simulations the ratio GPU/CPU is the limiting factor, the GPU 
waiting for the CPU to finish the job...

HTH,

Stéphane

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