[gmx-users] Computer processor and graphics card choice

[Szilárd Páll]

On Fri, Dec 2, 2016 at 1:36 PM, T.M.D. Graen <Timo.Graen at mpibpc.mpg.de> wrote:
> 80k atom MEM Benchmark System - 2fs time step - gmx2016.B2
> GTX1070 - i7 6700k 4.00 GHz - 4 core - 42 ns/day - net cost per node (pc
> chassis) ~ 950 EUR
> GTX1070 - Xeon E5 2630v4 2.20 - 10 core - 58 ns/day - net cost per node (19"
> rack) ~ 1600 EUR
>

> GTX1080 will give you about the same performance but it is much more expensive, GTX1060 (6GB) is about 10% slower

Note that this does not apply in general; here it is (most likely) the
case because this specific simulation (with the GROMACS version used)
is CPU-bound already with the 1070. If the GPU is "fast enough" for
the workload, it does not help usign a faster GPU. Take another system
(e.g. a CHARMM setup) and you might see significant speedup with the
1080.

The 1060 being only marginally slower is also specific to the load
balance in the MEM benchmark! With some other workload that's more
GPU-bound on the 1060 + whichever CPU you were referring to, the 1070
will give much larger simulation speedup.

Certainly, if ns/day/buck is a major consideration (rather than high
perf per node), the 1060 or 1070 are better value for the money!

Cheers,
--
Szilárd

>
>
> On 12/01/2016 08:15 PM, Guillem Prats Ejarque 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
>>
>
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a
> mail to gmx-users-request at gromacs.org.