[gmx-developers] regression tests - git failing?
hess at cbr.su.se
Fri Aug 7 10:57:39 CEST 2009
Ran Friedman wrote:
> Berk Hess wrote:
>> I don't agree.
>> Of course people run NPT ensembles, but we should have only three two
>> tests for this:
>> one NVT and one NPT test.
>> We want tests to diagnose a problem, not having all test sets fail with
>> virial issues
>> because I changed a detail in the Berendsen thermostat.
> Are these tests meant only for the development stage?
> If so you're right. If all tests fail it can be meaningless.
> For production, one has to make sure that simulations do work with the
> usual parameters and give the correct results. There were many posts to
> the mailing lists from people who compared past and present results and
> got pretty large deviations.
These tests are to make sure that Gromacs produces the correct results.
So they should be set up such that if all tests pass, the users can be sure
the results of their simulations are correct.
But if something fails, it is much more useful for the developers if most
test sets test a limited number of features and not everything at the
Although, as I said before, there should be a few test sets that test
>> What we do want is complex tests sets that test nearly everything at the
>> same time:
>> NPT, twin-range, position restaints, free energy, etc, to make sure that
>> there are no problems
>> when combining algorithms.
>> Copying test set input files is a very bad idea, these test sets are
>> made to test parts of the code,
>> not at all to produce physically meaningful output. The test sets are
>> surely the worst place
>> to copy input files from.
> Sure, that's a bad practice. I'm not sure if it's avoidable though
> (unless you make the tests difficult to access).
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