[gmx-users] hybrid CPU/GPU nodes

Szilárd Páll pall.szilard at gmail.com
Fri Feb 21 01:10:10 CET 2014


Unfortunately the answer is not as simple as "use 6-8 cores and you'll
be fine". Balanced hardware from the GROMACS perspective depends
greatly on what kind of CPUs and GPUs are used as on the type of
simulations you plan to run (system size, cut-off, single-node or
multi-node, etc.).

If budget is not a strong limiting factor, I'd suggest dual-socket
Xeon Ivy Bridge nodes with 8-12 cores and Tesla K20/K40 or if you want
to avoid spending $5k on a single card Geforce TITAN Black and 780 Ti
can match and even beat the Teslas.

No advertisement intended, but one thing that can help you is to try
the "GPU Test drive" which will allow you to test actual hardware.
AFAIK they even have pre-installed GROMACS, but I can't vouch for the
correctness of the installations.

Feel free to post concrete hardware specs you are considering and log
files of test too if you'll have any.


On Thu, Feb 20, 2014 at 2:44 PM, Gloria Saracino <glosara at yahoo.it> wrote:
> Hallo,
> we are evaluating the possibility of expanding our cluster with hybrid CPU/GPU node. Which could be the better proportion CPUcores/GPU on the same nodeto obtain the best performance of Gromacs 4.6?
> Thank you in advance,
> Gloria Saracino
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