[gmx-users] GPU HW questions

melichercik at leaf.nh.cas.cz melichercik at leaf.nh.cas.cz
Wed Aug 17 15:58:07 CEST 2016

I have 2 processor Xeon E5-2660 node and I want to add the GPU. I'm thinking 
about Radeon Fury (without X) which I can get bellow 350 eur, or 2 pcs. of RX 
470. My systems have usually between 100 000 and 200 000 atoms - I suppose it 
can influence the CPU-GPU ratio. Or do you think something different would be 
better? (some Geforce? as they are more expensive and I have several Radeons 
working with GMX to my satisfaction).
More general question is what is most influencing factos for GPU calculations? 
Is it number of cores/shaders? Or access to the memory or something different? 
I'm thinking about the situation that you have e.g. some GPU and you want to 
upgrade it a little bit (e.g. use old one with slower CPU and buy a little 
more powerful). Well, if it is possible to state something in general. :)
Thanks in advance.

Milan Melichercik

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