[gmx-users] Pme on gpu performance

rafapa at us.es rafapa at us.es
Tue Nov 29 22:14:13 CET 2011

Dear Szilárd,
now 64 cores machines are available, for instance, using Xeons E7-8837. 
Do you have any idea about which combination will give more performance? 
I mean, 64 CPU cores or 16-32 CPU cores + 4 C2075 or similar. The limit 
of 4 GPUs is imposed by the MB of the machine I have in mind.

Thanks for the information.

Dr. Rafael R. Pappalardo
Dept. Quimica Fisica, Univ. de Sevilla (Spain)

On Tue, 29 Nov 2011 22:04:08 +0100, Szilárd Páll wrote:
> Hi Andrzej,
>> One more question: will a ratio of gpu/cpu units and cores be of 
>> importance
>> in next gromacs releases ? at the moment the code uses one core per 
>> gpu
>> unit, wright ? When the code is gpu parallel how can this change ?
> Yes, it will. We use both CPU & GPU and load balance between them. 
> For
> optimal performance you'll want up to 4-8 cores/GPU, but ultimately 
> it
> depends on the performance of each.
> --
> Szilárd
>> Thank you
>> Andrzej
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