[gmx-users] Specs for GPU box

Szilárd Páll pall.szilard at gmail.com
Fri Jan 6 14:06:01 CET 2017

Hi Alex,

Benchmarks of quad-socket Intel machines are rare because AFAIK such
systems are mighty expensive and you will not get good bang for buck with
them, especially if you combine these pricey nodes/CPUs with the old and
slow K80s.

The only reason to get E7 is if >=4 sockets or >1.5 TB memory per node is a
must. Furthermore, the only reason to buy K80s today (for GROMACS) if they
are dirt-cheap (e.g. free :).

You'll be much better off with:
- 1-2-socket Broadwell nodes
- P100 if you need Tesla, GeForce 1070/1080

However, more importantly, what kind of simulations you want to run? For
50K you might be able to get multiple nodes with optimal price/perf.


On Tue, Dec 27, 2016 at 9:24 PM, Alex <nedomacho at gmail.com> wrote:

> 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,
> Alex
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