[gmx-users] How to increase the volatile gpu-util

[Mark Abraham]

Hi,

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
http://manual.gromacs.org/documentation/2016.3/user-guide/cutoff-schemes.html
.

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?
>
> Best
> --
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