[gmx-users] Performance of GTX 980 and 970

Szilárd Páll pall.szilard at gmail.com
Wed Oct 1 19:17:01 CEST 2014

On Wed, Oct 1, 2014 at 5:40 PM, Pappu Kumar <papuu_k at yahoo.com> wrote:
> 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.

Sounds like a good investment!

The only case where 2x970 could perform worse than a single 980 is if
your input system is quite small and even that should change in future

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

Certainly! The bonded interactions will certainly be offloaded in the
near future!


> 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.
> --
> Szilárd
> 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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