[gmx-developers] regression tests - git failing?

[Mark Abraham]

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