[gmx-users] Computer processor and graphics card choice

[Guillem Prats Ejarque]

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