<div dir="ltr">Hi,<div><br></div><div>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. SeeĀ <a href="https://redmine.gromacs.org/issues/1781">https://redmine.gromacs.org/issues/1781</a>.</div><div><br></div><div>Mark</div></div><br><div class="gmail_quote"><div dir="ltr">On Mon, Sep 26, 2016 at 12:05 PM Berk Hess <<a href="mailto:hess@kth.se">hess@kth.se</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<br>
<br>
Wouldn't it be better to run a fixed number of steps after PME tuning<br>
has finished?<br>
<br>
Cheers,<br>
<br>
Berk<br>
<br>
On 2016-09-26 11:55, Kutzner, Carsten wrote:<br>
> Hi,<br>
><br>
> commit 785aad1a introduced a gmx_fatal() in mdrun for cases where cycle counters are<br>
> reset when PME tuning is still active. Since in almost all cases, tuning takes longer<br>
> than 100 steps--which is the default at which gmx tune_pme would do counter resetting--,<br>
> I suggest to increase the default in tune_pme. At the moment a call to gmx tune_pme will<br>
> in most cases just report that all test runs failed. Of course one can use<br>
> gmx tune_pme -resetstep, but why not provide sensible defaults?<br>
><br>
> What about changing the default to 1500 steps? I could provide a small patch for 5.1.<br>
><br>
> Carsten<br>
<br>
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