[gmx-developers] gmx tune_pme suggestion

Kutzner, Carsten ckutzne at gwdg.de
Mon Sep 26 11:55:37 CEST 2016


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.


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