Re: FEP slowdown during execution

From: Brian Radak (brian.radak_at_gmail.com)
Date: Mon May 14 2018 - 15:14:01 CDT

Does this happen within a given lambda value or only after successive
changes in lambda?

On Sat, May 12, 2018 at 2:10 AM, Francesco Pietra <chiendarret_at_gmail.com>
wrote:

> Hello:
> I am nearly always observing a slowdown of FEP. during execution on a
> NextScale cluster. A considerable slowdown: in the last simulation, on a
> single node (36cores), from 0.0025s/step to 0.0060s/step. As such a
> degradation of performance occurs variably from the first window to later
> windows, while the FEP has to be carried out entirely, it becomes
> problematic setting up the calculation, also because I am trying to have as
> many steps as possible with alchequil and FEP.
>
> I wonder whether the same problem has been ever observed.
>
> Thanks for sharing experience.
>
> francesco pietra
>

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