[gmx-users] Expected Performance of a GPU workstation

[Kutzner, Carsten]

Hi Jason,

you might want to take a look at this study:

http://arxiv.org/abs/1507.00898

Best,
  Carsten


> On 15 Jul 2015, at 06:44, Jason Loo Siau Ee <JasonSiauEe.Loo at taylors.edu.my> wrote:
> 
> Dear Gromacs users,
> 
> I'm thinking about purchasing a GPU workstation for some simulation work, and was wondering about the optimal CPU-GPU combination for running MD as I'm pretty clueless about the hardware side of things.
> 
> Typical systems simulated would be membrane protein systems of around 100k atoms, with PME electrostatics.
> 
> Assuming I have a budget of approximately 7000USD for the machine, what sort of CPU-GPU combination would you recommend? If I went with something like 2x Intel(r) Xeon(r) Processor E5-2695 v2, 12 cores + 2x GTX980s, how many ns/day can I reasonably expect? Has anyone had experience with similar systems?
> 
> Thanks in advance for the info.
> 
> Cheers,
> Jason
> 
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