[gmx-users] low performance 2 GTX 980+ Intel CPU Core i7-5930K 3.5 GHz (2011-3)

Justin Lemkul jalemkul at vt.edu
Tue Dec 30 19:31:49 CET 2014

On 12/30/14 1:29 PM, Carlos Navarro Retamal wrote:
> Dear gromacs users,
> I just found that i installed a old version of CUDA https://developer.nvidia.com/cuda-downloads
> Instead of a new one for my graphic cards.
> https://developer.nvidia.com/cuda-downloads-geforce-gtx9xx
> Do you think that this can be the problem?
>   In any case i’ll install the new tool kit and compile gromacs again.

The simplest answer to your problem is that a system of 90k atoms doesn't scale 
well beyond 1 GPU on your hardware.  People report similar things frequently. 
There is a need for balance between CPU:GPU workload and communication between 
the GPU.  Probably, given your hardware, 90k is not such a large system that it 
is likely to benefit from multiple GPU.  You can use the multiple cards to run 
concurrent simulations on each (provided cooling is adequate to do this).



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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