[gmx-users] Computer processor and graphics card choice

[Peter Kroon]

Hi Guille,


I'm not an expert on this, but it'll also depend on what kind of MD
simulations you want to run. Coarse-grained forcefields, for example,
don't benefit much from a GPU.

So what kind of simulations do you have in mind? Atomistic? QM/MM? How
many particles? ...?


Peter


On 02-12-16 00:56, Andrew Guy wrote:
> Hi Guillem,
>
> I can answer your last question - the 10xx series does indeed work well
> with GROMACS (currently running GROMACS 2016 with a GTX1070), although I
> would be inclined to get the GTX1070 if your budget can stretch to it.
>
> Andrew
>
> On Fri, Dec 2, 2016 at 6:15 AM, 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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