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Re: [ESPResSo-users] About p3m auto tune feature.


From: Axel Arnold
Subject: Re: [ESPResSo-users] About p3m auto tune feature.
Date: Fri, 25 May 2012 21:47:16 +0200
User-agent: KMail/1.13.6 (Linux/2.6.38-15-generic; KDE/4.6.5; x86_64; ; )

On Friday 25 May 2012, Olaf Lenz wrote:
> > My guess is when the machine reads line of auto tune, it stops
> > reading more until the parameters for given accuracy are obtained.
> > 
> >  Then those parameters are stored and used until the simulation
> > 
> > ends. If the guess is true, I have turn everything on, including
> > fluidics, LJ potential, before I start to tune it, otherwise the
> > contribution of those parts are not counted in.
> 
> Your guess is correct.

Well, not quite. The contributions in terms of forces and energies are still 
there, and also the P3M will give the desired accuracy, just the computation 
time might be nonoptimal. Espresso is designed such that in most cases, you 
cannot get different physical results just by changing the order of set up 
commands.

Axel


-- 
JP Dr. Axel Arnold      Tel: +49 711 685 67609
ICP, Universit├Ąt Stuttgart      Email: address@hidden
Pfaffenwaldring 27
70569 Stuttgart, Germany



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