[gmx-developers] gmx tune_pme suggestion

[Berk Hess]

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