[gmx-users] Slow Runs

Jussi Lehtola jussi.lehtola at helsinki.fi
Fri Jan 28 01:46:06 CET 2011

On Thu, 27 Jan 2011 19:17:18 -0500
Chris Neale <chris.neale at utoronto.ca> wrote:

> In addition, you're only updating your neighbourlist every 40 ps.

Surely, this should be *femto*seconds.

> If you're going to use a 4 fs timestep, I suggest that you use
> nstlist=5. Also, you appear to not be using any constraints while you
> are using a 4 fs timestep.
> I suggest that you stop worrying about why the run is slower and do
> some tutorials and read the manual and ensure that you understand the 
> consequences of your .mdp options.

I agree. Remember - garbage in, garbage out. Even if you get a number
out it doesn't mean that it's the right one...
Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
jussi.lehtola at helsinki.fi
Jussi Lehtola, FM, Tohtorikoulutettava
Fysiikan laitos, Helsingin Yliopisto
jussi.lehtola at helsinki.fi, p. 191 50632

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