[gmx-developers] gmx tune_pme suggestion

Berk Hess hess at kth.se
Mon Sep 26 12:05:30 CEST 2016


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 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

More information about the gromacs.org_gmx-developers mailing list