Dear Bill,
Thanks very much for your explanations. It is helpful. Thanks.
Best Regards,
Qinghua
On Mon, Dec 12, 2011 at 1:36 PM, Bill Miller III <brmilleriii.gmail.com>wrote:
> In general, the more cores the faster the calculation gets done. There is
> no significant decrease in efficiency by using more cores. MMPBSA.py uses
> serial sander for each processor and splits the number of frames as evenly
> as possible amongst the processors. However, if you are performing normal
> mode analysis be mindful of the available memory because using too many
> processors sharing the same memory can result in insufficient resources and
> the job dying.
>
> I hope that helps.
>
> -Bill
>
>
>
> On Dec 12, 2011, at 4:31 AM, Qinghua Liao <fantasticqhl.gmail.com> wrote:
>
> > Dear amber users,
> >
> > When doing mm/pbsa calculations using the python version, usually how
> many
> > cores should I use at most while it can be still efficient
> parallelisation?
> > Thanks very much!
> >
> > Best Regards,
> >
> > Qinghua
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Received on Mon Dec 12 2011 - 05:00:03 PST
