[gmx-developers] gmx tune_pme suggestion
mark.j.abraham at gmail.com
Mon Sep 26 12:11:18 CEST 2016
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.
On Mon, Sep 26, 2016 at 12:05 PM Berk Hess <hess at kth.se> wrote:
> Wouldn't it be better to run a fixed number of steps after PME tuning
> has finished?
> 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
> > 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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