[gmx-developers] gmx tune_pme suggestion

[Kutzner, Carsten]

> On 26 Sep 2016, at 12:11, Mark Abraham <mark.j.abraham at gmail.com> wrote:
> 
> Hi,
> 
> It would indeed be better to have mdrun -benchmarksteps 1000 run 1000 steps after whatever tuning completes (and implying a reset), but currently we only have -nsteps and -resetstep, which not really what one should want. See https://redmine.gromacs.org/issues/1781.
I agree that it would be nicer to implement the proposed "-benchmarksteps " functionality
in mdrun, but until then I propose to change the tune_pme default to keep the tool functional.
"-benchmarksteps" is assumedly a patch for the master branch, however the default
in gmx tune_pme should change already in 5.1 and 2016.

Carsten

> 
> Mark
> 
> On Mon, Sep 26, 2016 at 12:05 PM Berk Hess <hess at kth.se> wrote:
> Hi,
> 
> Wouldn't it be better to run a fixed number of steps after PME tuning
> has finished?
> 
> Cheers,
> 
> Berk
> 
> On 2016-09-26 11:55, Kutzner, Carsten wrote:
> > Hi,
> >
> > commit 785aad1a introduced a gmx_fatal() in mdrun for cases where cycle counters are
> > reset when PME tuning is still active. Since in almost all cases, tuning takes longer
> > than 100 steps--which is the default at which gmx tune_pme would do counter resetting--,
> > I suggest to increase the default in tune_pme. At the moment a call to gmx tune_pme will
> > in most cases just report that all test runs failed. Of course one can use
> > gmx tune_pme -resetstep, but why not provide sensible defaults?
> >
> > What about changing the default to 1500 steps? I could provide a small patch for 5.1.
> >
> > Carsten
> 
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