[gmx-users] Feedback wanted - mdp option for preparation vs production

Victor Rosas Garcia rosas.victor at gmail.com
Fri Aug 24 14:46:53 CEST 2018

El jue., 23 ago. 2018 a las 17:03, Mark Abraham (<mark.j.abraham at gmail.com>)

> Hi,
> [snip, snip]

> Despite this, there are times when one might want to use such an algorithm,
> and so we permit users to suppress warnings from grompp with -maxwarn.
> However, encouraging such behaviour leads to people abusing -maxwarn, and
> we'd all like to avoid that.
> [snip, snip]

> Following discussion among some developers, how do people feel about a new
> mdp option that permits users to specify e.g. "production" or
> "preparation," defaulting to "production." grompp retains its current
> warning behaviour for "production," but merely advises about such issues
> when preparing systems. Do those names and behaviours seem suitable? Do we
> need more flavours of calculation type?
> Hello Mark,

First of all, thanks for all the time and effort you put into these

Regarding these new flavours of calculation, how will these new flavours
prevent abuse?  If people are abusing -maxwarn, what will keep these same
people from using always "preparation" to suppress the warnings?  GROMACS
is a great program but in the end, it boils down to the fundamental
question "do you want to do a good job or a bad job?" I'm all for getting
clearer error messages and more complete warnings (sometimes I have learned
from them).

just my 2 cents


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