On Jul 14, 2013, at 4:54 PM, Jorgen Simonsen <jorgen589.gmail.com> wrote:
> I get the
> following numbers with sander.MPI :
>
> 16 cpus: ns/day = 1.00
> 32 cpus: ns/day = 0.24
To add to what Ross said. Use pmemd.MPI, not sander ! Performance in parallel will be much better.
....dac
>
> which suggest that I am doing something completely wrong and with pmemd:
> 16 cpus: ns/day = 0.21
> 32 cpus: ns/day = 0.21
>
> On the cray I get the following
> 32 cpus: ns/day = 1.23
> 64 cpus: ns/day = 1.42
>
> Any help to improve the speed cause when I see the benchmark numbers from
> Ross Walker they are quite different and much better so any improvement
> would be great.
>
> Thanks and sorry for any lack of information
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Received on Sun Jul 14 2013 - 20:00:02 PDT
