[gmx-developers] regression tests - git failing?

[Berk Hess]

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.

Berk