From: Maria Bykhovskaia (mb.ucdelcaribe_at_gmail.com)
Date: Wed Aug 09 2017 - 20:21:20 CDT
Josh - Found it, thanks so much!
On Wed, Aug 9, 2017 at 5:45 PM, Vermaas, Joshua <Joshua.Vermaas_at_nrel.gov>
wrote:
> Hi Maria,
>
> Jim Phillips has a set of NAMD submission scripts that you can try out.
> See /home1/00288/tg455591/NAMD_scripts, which you can then edit for your
> own purposes. Do some experimentation in terms of the processes per node
> and hyperthreading. Depending on the system size and the number of
> nodes, different configurations can have radically different performance.
>
> -Josh
>
> On 08/09/2017 09:33 AM, Maria Bykhovskaia wrote:
> > Hi,
> > Did anybody optimized NAMD scripts for Stampede2? I have a system of
> > about 200,000 atoms. If anybody has an idea of what would be the
> > optimal -n (total tasks) and -N (nodes), or tasks-per-node on
> > Stampede2, I'll greatly appreciate if you share that.
> > Thanks,
> > Maria
>
>
>
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