[gmx-developers] functionality to deprecate in 2018 release

Vedran Miletić vedran at miletic.net
Mon Jan 8 16:59:48 CET 2018

On 01/04/2018 10:15 AM, Mark Abraham wrote:> * mdrun options -nsteps
-confout -resetstep -resethway (the
> implementations are bad, and/or duplicate gmx convert-tpr, and/or don't
> work reliably in combination with tuning features; they are not things
> normal users should ever use, and should be replaced by something
> implemented to do benchmarking after tuning stabilizes; notably, we keep
> -maxh because that's something useful for users)

We use -nsteps in internal scripts, but I we could avoid that if
conditional stop [1] gets in (did event X happen? no, okay, let's mdrun
a little more without regenerating everything). I will have time to work
on conditional stop and related bugs in time for 2019 release and Roland
linked [2] which is related to -confout. Not sure about the last two
options, I don't remember ever using them.

[1] https://redmine.gromacs.org/issues/2224
[2] https://redmine.gromacs.org/issues/2136

Vedran Miletić

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