[gmx-users] GPU/CPU load imbalance

[Pappu Kumar]

The GPU has much less load than CPU. Could you please give me some idea how to port code to GPU? Thank you. 


     On Tuesday, 7 July 2015 2:26 AM, Szilárd Páll <pall.szilard at gmail.com> wrote:
   

 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!
--
Szilárd
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.