[gmx-users] Expected Performance of a GPU workstation

[Jason Loo Siau Ee]

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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