[gmx-users] Performance of GTX 980 and 970

Pappu Kumar papuu_k at yahoo.com
Wed Oct 1 17:52:31 CEST 2014

I am planning to buy 2x GTX 970 for 5820K overclocked to 4.5 GHz. I have budget limitations and not able to afford workstations with 2x CPUs. Let me know if you are aware of any cheaper alternative. 

Also let me know if in future Gromacs could become more GPU intensive allowing more GPUs with one CPU. Thank you.

On Tuesday, 30 September 2014 5:18 PM, Szilárd Páll <pall.szilard at gmail.com> wrote:

The 6-core Intel CPUs have only 28 PCI-E lanes rather than 40 like the
5830K/5860X which means that with a second GPU you'll get x16/x8 and
with three GPUs x8/x8/x8.

Also note that for the current GROMACS implementation, pairing a 5820K
with two 980s will likely give a rather imbalanced hardware setup -
with three 970s even more so (at least for common types of run
setups). Depending on the exact use case, you may be able to make good
use of 2-3 GPUs even with just a 5820K (e.g. in multi runs, one per
GPU) or setups with long cut-off (or without PME), but otherwise you
may not see much benefit from a second GPU, let alone a third.


On Mon, Sep 29, 2014 at 5:01 PM, Pappu Kumar <papuu_k at yahoo.com> wrote:
> Thank you for your info. I am planning to buy a computer with the following configuration:
> Intel 5820K
> Corsair H100i Hydro Cooling Performance
> MSI X99 SLI Plus
> Fractal Design R4
> Seasonic X 1050W
> I am wondering if it would be a good idea to go for 3x GTX 970 instead of 2x GTX 980 since the cost is the same. Thank you.
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