[gmx-users] Computer processor and graphics card choice

Szilárd Páll pall.szilard at gmail.com
Fri Dec 2 22:40:34 CET 2016


CPU-wise, I think the 6700k, 6800k or 6850K would be better options.
If you plan to have a second GPU, the 6700k and 6800k will not be
ideal (too few PCI-E lanes to run both GPUs at full speed unless you
get a special mobo). While the 2620v4 has 8 cores, it also has a low
TDP, so it's unlikely those will run anything more than 2.5 GHz which
won't be faster than six i7 cores at 3.3-3.5 GHz.

If you don't need to buy right away, you might also consider the
upcoming AMD CPUs which will be announced soon. Performance could end
up being pretty good.

The GTX 10xx series GPUs indeed work very well. Given the high clock
the 1060 will certainly be faster than the 970. Andrew is right, the
1070 will give a further, significant bump in speed (>1.4x).

(Note that these performance comparisons refer to the
GPU-only/nonbonded kernel performance!)


On Thu, Dec 1, 2016 at 8:15 PM, Guillem Prats Ejarque
<Guillem.Prats.Ejarque at uab.cat> wrote:
> Dear colleagues,
> I want to buy a computer to perform molecular dynamics by GROMACS, and I have several questions.
> First of all, I am having doubts between the Intel Xeon E5-2620v4 (8 cores, 2.1-3.0 GHz) and the i7-5820K (6 cores, 3.3-3.6 GHz). The reason of my doubts is the significantly lower clock rate of the Xeon processor. First I decided i7-5820k, but, although E5-2620 is at the limit of my budget, I would buy it only if the performance were significantly better.
> Moreover, after the release of the new 10xx NVIDIA series, I also have doubts about the graphics card. First I wanted to buy the GTX 970 (1664 CUDA cores; 1050-1178 MHz clock; 224 GB/s Memory bandwidth; 3494 SP Gflop/s), but looking at the new GTX 1060 - 6 GB (1280 CUDA cores; 1506-1708 MHz clock; 192 GB/s Memory bandwidth; 3855 SP Gflop/s) which is in the same price range,  it seemed to me that it could have higher performance with the last one. Would GTX 1060 be better than GTX 970? Does anyone know if the 10xx series of NVIDA works well with GROMACS?
> Thanks in advance,
> Guillem
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