[gmx-users] Workstation choice

Olga Selyutina olga.gluschenko at gmail.com
Tue Sep 11 22:36:23 CEST 2018

Hi, Mirco.

2018-09-11 3:29 GMT+07:00 Wahab Mirco <Mirco.Wahab at chemie.tu-freiberg.de>:

> 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
Finished mdrun on rank 0 Wed Sep 12 02:29:41 2018

It may be interesting, the run with only 3 threads:
Command line:
 gmx mdrun -nb cpu -nt 3

Core t (s)   Wall t (s)        (%)
      Time:     1435.090      478.363      300.0
                (ns/day)    (hour/ns)
Performance:       90.308        0.266
Finished mdrun on rank 0 Wed Sep 12 02:44:50 2018

   - a single R2-2700X possibly cannot always saturate TWO
>      GTX-1080/1080Ti (maybe Szilárd Páll can add some rule of
>      thumb whether and when it can),
>    - due to AVX2_512, 6C/12T "Coffee Lake" i7 may be somehow faster than
>      even 8C/16T Ryzen2 (at some scenarios significantly?)

Thank you, it's very helpful information.

> I can provide some performance numbers I got after updating
> Gromacs to v.2018.3 lately on our aging lab hardware.
> ==> (I can provide the input file if required) ==>

Yes, it will be great if you can provide some test results with input
file (maybe
it can help)

Best regards, Olga Selyutina

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