On Tue, Dec 22, 2009, Jason Swails wrote:
>
> Good to know. Should I update tests that have ntx = 7 to have ntx = 5
> instead? (I'm guessing this is isolated to sander/pmemd tests, though
> it may affect NAB tests as well?)
Probably. Seems like a super-minor change, but I guess people get confused.
>
> Great -- once we find all of the problems in the tests (which should
> pop up in TEST_FAILURES.diff due to the new flag you inserted), do you
> want me to change to ntx = 5 and add irest = 1 and rerun (committing
> the new output and input file(s))?
We need to contact the authors of the test cases, and try to find out what is
really desired, and have them confirm that the new results are correct.
Please don't update any "save" files unless you know that what you are
updating is really correct! (Applies to everyone.)
>
> Then after all of the tests are fixed, we should probably make it quit
> the calculation again? There's no point in running a calculation we
> know off the bat is going to give us erroneous results.
yes.
...dac
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Received on Tue Dec 22 2009 - 20:00:03 PST
