[gmx-users] Specs for GPU box

Alex nedomacho at gmail.com
Tue Dec 27 21:24:17 CET 2016

Hi all,

We've got some dedicated funding (~50K) for a computing box. GMX will be
one of the applications used there (the other MD package would be LAMMPS,
which has similar requirements). Other applications would be ab initio and
DFT packages, so, aside from a ton of RAM and possibly a fast SSD for
scratch, there aren't too many requirements.

My question is about an "optimal" CPU-GPU combination. Initially, we wanted
something like a quad-Xeon (something relatively senior in the E7 family,
~48-64 cores total) with two K80 cards, but I can't find anything like this
in your benchmark documents.

Can someone help spec this thing?

Thanks a lot,


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