[gmx-users] GPU Hardware recommendations

Sebastian Stammler stammler at cbs.tu-darmstadt.de
Mon Oct 10 19:44:06 CEST 2016


Hi GMXers,

My research group wants to buy 1-2 new cluster servers (12 core Intel
Xeons) with 2-4 graphics cards per server for GPGPU computing. Budget
~8k EUR. One of the main targets will be gromacs computations.

Do you have any recommendations on the graphics cards, to get the best
performance at our budget? We would generally prefer OpenCL over CUDA.
But I know that CUDA was better supported for gromacs, is that still the
case in the recent gromacs version? How's the outlook of OpenCL vs. CUDA
performance for gromacs?

Best,
Sebastian Stammler

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