[gmx-users] GPU/CPU load imbalance

Szilárd Páll pall.szilard at gmail.com
Mon Jul 6 20:26:10 CEST 2015

What kind of load imbalance? I assume you are referring to CPU-GPU
imbalance as your runs are CPU-bound. In that case the only thing that
helps is either porting code to CUDA or a faster CPU.

Reaction field electrostatics will help too in getting better performance
in CPU-bound runs, but beware that you'll have to justify the choice of
deviating form the most established way of treating electrostatics!


On Mon, Jul 6, 2015 at 1:32 PM, Pappu Kumar <papuu_k at yahoo.com> wrote:

> I have 3x GTX 970 for 1x Intel i7-5820K with X99-E WS motherboard to
> remove PCIe limitations. So I have 4 threads/gpu and I face load imbalances.
> I am wondering if it will be a good idea to use reaction-field instead of
> PME in order to reduce the processor load (It would be less accurate). Let
> me know if you have any suggestions for proper load balancing. Thank you.
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