[gmx-developers] last days for 5.1

Mark Abraham mark.j.abraham at gmail.com
Wed Aug 5 16:43:47 CEST 2015


On Wed, Aug 5, 2015 at 4:22 PM Shirts, Michael R. (mrs5pt) <
mrs5pt at eservices.virginia.edu> wrote:

> > I'll re-run some ensemble-checking tests on a range of hardware. This is
> important to do with all the bells and whistles on/default, because we have
> to disable some of those for the regression testing to work reliably.
> I'm interested in how I can help make this more automated and easier for
> other people to use.  If there are specific tasks that  can be done towards
> making this part of a general gromacs suite, please let me know.  This is
> high priority, since I will almost certainly need this for revising the
> integrator suite.

Ja, agreed. (I have some off-gerrit do_md cleanup done that's waiting for
me to run these tests for 5.1)

While testing the OpenCL support, I've had recent experience with some of
the statistical analyses not being robust in the face of (what looked like)
histogram bins with zero samples. Those were probably from runs that were
still too short. I'll probably be able to reproduce that tomorrow if you
want sample inputs.

Is it still on the SimTK SVN? Is github or something an option for easier
pull requests?

>  I will also try re-run a battery of free-energy tests we ran while
> fixing issues just before 5.0. Nothing should have changed, but we may as
> well find out.
> I'd also be interested in what these are as well and how I can help
> automate/improve.

Don't quite recall, but I hacked some stuff I got originally from you and
haven't used it since. We have a small chunk of new hardware arriving to
support Jenkins, and something like weekly runs of test cases that take
appreciable time to run is very much in my mind for stuff like all the
above. Manual testing is cruelty to scientists, of course ;-)


> ~~~~~~~~~~~~
> Michael Shirts
> Associate Professor
> Department of Chemical Engineering
> University of Virginia
> michael.shirts at virginia.edu
> (434) 243-1821
> Mark
> --
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