On Tue, May 05, 2015, Atila Petrosian wrote:
>
> sander.MPI
> or
> pmemd.
There is not much in the way of published CPU benchmarks, especially for
sander. My guess is that for most jobs, running sander.MPI on many cores
will be faster than running pmemd on a single core. But I'm sure that
most people on the list will wonder why you are asking this question. If
you have more than one core available, then pmemd.MPI will be faster than
sander.MPI.
I have a feeling that many of your questions would be answered by a careful
reading of the introduction to the pmemd chapter in the Amber Reference
Manual.
....dac
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Received on Tue May 05 2015 - 05:00:02 PDT
