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
