[gmx-users] gromacs.org_gmx-users Digest, Vol 165, Issue 42

[Jernej Zidar]

Dear Jason,

Did you try using a newer version of the GNU compilers (something from the
6.x line for example). New hardware and old compilers may result in poor
performance.

Cheers,
Jernej


>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 12 Jan 2018 01:35:06 +0000
> From: Jason Loo Siau Ee <JasonSiauEe.Loo at taylors.edu.my>
> To: "gromacs.org_gmx-users at maillist.sys.kth.se"
>         <gromacs.org_gmx-users at maillist.sys.kth.se>
> Subject: Re: [gmx-users] Worse GROMACS performance with better specs?
> Message-ID:
>         <D5A990B1F6EFBB45B0C6738F87C36D3F010237BC57 at LSCSVRXMB01.
> taylorsdom.taylors.edu.my>
>
> Content-Type: text/plain; charset="us-ascii"
>
> Dear Carsten,
>
> Look's like we're seeing the same thing here, but only when using gcc
> 4.5.3:
>
> Original performance (gcc 5.3.1, AVX512, no hwloc support): 49 ns/day
>
> With hwloc support:
> gcc 4.5.3, AVX2_256 = 67 ns/day
> gcc 4.5.3, AVX512 = can't compile
> gcc 5.3.1, AVX2_256 = 36 ns/day
> gcc 5.3.1, AVX512 = 60 ns/day
>
> At the very least it's now comparable to my previous workstation. Will
> have to try with the gromacs 2018 next.
>
> Cheers for the info.
>
> Jason
>
>