[gmx-users] How to increase the volatile gpu-util
mark.j.abraham at gmail.com
Sat Jul 29 14:27:05 CEST 2017
Yes. The simulation quality is not determined by nstlist, but rather by the
buffering implemented by the list. You've chosen a (default) tolerance to
set the quality you require, and if you also choose nstlist then mdrun will
choose the buffer size necessary to honour that tolerance. See
On Sat, 29 Jul 2017 12:25 leila karami <karami.leila1 at gmail.com> wrote:
> Dear Mark,
> The nstlist is 20 in my mdp file in my firast md simulation (5
> microseconds). I have 3 other MD simulations.
> > You could try a higher nstlist, as the message reports, eg gmx mdrun >
> -nstlist 25 but you'll only get a small improvement.
> I want to compare results of these 4 simulations. Can I do first MD
> simulation with nstlist 20 and 3 other MD simulation with higher
> nstlist? Is my manner true and resonable?
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