[gmx-developers] regression tests - git failing?

[Mark Abraham]

On 08/07/09, Berk Hess <hess at cbr.su.se> wrote:
> 
> Mark Abraham wrote:
> > Michael Shirts wrote:
> >> Hi, guys-
> >>
> >> I just pulled the latest git directory to see how my own changes were
> >> faring on the regression tests -- I got the following failures.
> >>
> >> single precision:
> >> Testing aminoacids . . . FAILED. Check checkpot.out (      35 errors),
> >> checkvir.out (402 errors) files in aminoacids
> >>
> >> double precision:
> >> Testing aminoacids . . . FAILED. Check checkpot.out (      35 errors),
> >> checkvir.out (402 errors) files in aminoacids
> >> N      Reference   This test
> >>   10    -39.0984    -32.3783
> >>   11    -39.0984    -32.3783
> >>   12    -93.8123    -75.8899
> >>   13    -93.8123    -75.8899
> >>   21    -11007.5    -9914.46
> >> There were 5 differences in final energy with the reference file
> >> All 45 pdb2gmx tests PASSED
> >> pdb2gmx tests FAILED
> >>
> >> Now that we have a good regression test set that runs in just a few
> >> minutes, and have public git repositories that make it easier to share
> >> beta code, I'm wondering if it would make sense to ask that commits to
> >> the main repository pass the regression tests -- this would make it
> >> easier to locate problems and eliminate many coding errors.
> >
> > There is a current problem with a handful of the regression tests
> > inasmuch as the reference values are still computed with a 3.3.2
> > version (IIRC). These manifest as a checkvir issue. I haven't
> > committed the time to solving it, though as I did the last fixes to
> > the regression tests, I probably should.
> >
> > Mark
> This is due a change in the Berendsen (and v-rescale) termostat I made.
> The velocties at t-dt/2 are now scaled iso at t+dt/2, this provides much
> better energy conservation
> with the v-rescale thermostat.
> 
> I guess the best solution would be to remove temperature coupling in all
> test sets that are
> not intended to test temperature coupling. (also Berendsen is not the
> right algorithm to test).
> We would probably want the initial temperature to be around 300 K.
> The references could still be made with 3.3 to keep the test sets
> backwards compatible.


OK, I can do that.

1) Generate reference data with 3.3.3 with .mdp options that 4.x can reproduce, i.e. largely without T-coupling and with suitable grid search options.

2) Generate a v-rescaling test with 4.0.5, and note that failure will be expected if testing with 3.3.x

Any other gotchas?

Mark

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