[gmx-users] Workstation choice

[Wahab Mirco]

On 10.09.2018 20:22, Benson Muite wrote:
> Some results (probably suboptimal) for d.poly-ch2 on a desktop running
> Fedora 28 and using Gromacs-Opencl from Fedora repositories:
> ...
> Running on 1 node with total 8 cores, 8 logical cores, 1 compatible GPU
> Hardware detected:
>     CPU info:
>       Vendor: AMD
>       Brand:  AMD FX(tm)-8350 Eight-Core Processor
>     GPU info:
>       Number of GPUs detected: 1
>       #0: name: Radeon RX 560 Series (POLARIS11 / DRM 3.23.0 /
> 
> ... 
> Average per-step force GPU/CPU evaluation time ratio: 2.170 ms/17.768 ms
> = 0.122
> 
>                  Core t (s)   Wall t (s)        (%)
>          Time:     2001.585      250.198      800.0
>                    (ns/day)    (hour/ns)
> Performance:        1.727       13.897
> Finished mdrun on rank 0 Mon Sep 10 21:04:37 2018

For your record: self-compiled 2018.3, CUDA 9.2, R-1700X, GTX-1080,
(500000 ts instead of 5000 ts, otherwise it's too fast)

    CPU info:
      Vendor: AMD
      Brand:  AMD Ryzen 7 1700X Eight-Core Processor
    GPU info:
      Number of GPUs detected: 1
      #0: NVIDIA GeForce GTX 1080, compute cap.: 6.1, ECC:  no, stat:
    ...
                  Core t (s)   Wall t (s)        (%)
          Time:     1764.209      110.263     1600.0
                    (ns/day)    (hour/ns)
    Performance:      391.791        0.061
    Finished mdrun on rank 0 Mon Sep 10 20:42:22 2018


That would be a factor of about 227!

M.