I wasn't aware of the code doing anything like NB skin tests only every
other step. The "turbo" mode is enabled by setting skin_permit to a value
between 0.5 and 1.0. See here:
http://ambermd.org/GPUPerformance.php
Where in the code is the call to the pairlist check being skipped on half
the steps?
Dave
On Tue, Nov 10, 2020 at 2:03 PM Scott Le Grand <varelse2005.gmail.com>
wrote:
> At some point, PMEMD stopped doing NB skin tests every step and it now does
> them every other step. No matter what your view on the validity of doing
> so, doing this under the hood all the time without informing the user is
> uncool to the max.
>
> I am turning this off by default. Any objections? Dave, how does one enable
> your turbo mode? Because this seems cool there, just not on 100% of the
> time with no option to turn it off.
>
> Scott
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Received on Tue Nov 10 2020 - 12:30:02 PST
