[gmx-users] Workstation choice

Wahab Mirco Mirco.Wahab at chemie.tu-freiberg.de
Tue Sep 11 23:13:13 CEST 2018

On 11.09.2018 22:37, Olga Selyutina wrote:
>> How would the 8600K perform without GPU (using the "-nb cpu"
>> option on the mdrun binary)?
> 8600K  with frequency 4600Mhz was used
> Command line:
>   gmx mdrun -nb cpu
>   Core t (s)   Wall t (s)        (%)
>        Time:     1529.942      254.990      600.0
>                  (ns/day)    (hour/ns)
> Performance:      169.419        0.142

Interesting - That means, for your record:

   i5-8600K, 6C/6T, AVX2_512: 169.419 ns/day
   R2-2700X, 8C/16T, AVX2_128: 152.728 ns/day
   R1-1700X, 8C/16T, AVX2_128: 141.456 ns/day

your overclocked coffee-lake i5 would already
be slightly faster than a Ryzen2 2700X.

But if you want to simulate larger membrane systems,
you should possibly test also on larger membrane
systems. There's a DPPC/Water membrane benchmark included
in the Gromacs benchmark set. Unfortunately, it (d.dppc)
wouldn't work out of the box with newer versions.
I patched it up and converted it into a NPT membrane-benchmark:
and already got some results for some of our antique boxes:

Results for 2018.3:

   ***                     i5-7600K, 4C/4T, AVX2_512: 5.512 ns/day
   ****                    i7-6700K, 4C/8T, AVX2_256: 6.858 ns/day
   ****                    R1-1700X, 8C/16T, AVX2_128: 7.490 ns/day
   *****                   i7-5820K, 6C/12T, AVX2_256: 9.162 ns/day
   *****                   R-2 2700X, 8C/16T, AVX2_128: 9.401 ns/day

   **************          GTX-980, i5-7600K, 4C/4T, AVX2_512: 28.071
   **********************  GTX-1080, R1-1700X, 8C/16T, AVX2_128: 42.908

If you get some people with contemporary hardware to test for
such workloads related to your projects, you can possibly buy
boxes accordingly.


More information about the gromacs.org_gmx-users mailing list