hi,
this is likely my fault when introducing gbneck2nu pars to sander. I am
terribly sorry about this. btw, it is weird that those pars appear in this
explicit water simulation test.
I will look at the tests/codes.
Hai
On Tuesday, May 19, 2015, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> Hi All,
>
> Currently a decent amount of tests are failing for sander. Examination
> of the diffs shows many of them to be innocuous output format changes.
> Some examples:
>
> possible FAILURE: check mdout.dhfr.noshake.dif
> /home/droe/Amber/GIT/amber/test/dhfr
> 63d62
> < Number of triangulated 3-point waters found: 6810
> ---------------------------------------
>
> possible FAILURE: check mdout.sander.OIN.MPI.dif
> /home/droe/Amber/GIT/amber/test/sander_OIN_MPI
> 58c58
> < gb_gamma_cnu = 0.6863, gb_beta_nnu = 0.4631,
> gb_gamma_nnu = 0.1387
> > gb_alpha_nnu = 0.6863, gb_beta_nnu = 0.4631, gb_gamma_nnu
> = 0.1387
>
> This is a plea to everyone: when you make *any* changes to the code,
> please make sure you run the tests! If there are output format changes
> like above make sure you update the test output as well. False
> positives like the above make it difficult to spot any real bugs that
> may creep into the code, which makes development a real PITA.
>
> Thanks,
>
> -Dan
>
> --
> -------------------------
> Daniel R. Roe, PhD
> Department of Medicinal Chemistry
> University of Utah
> 30 South 2000 East, Room 307
> Salt Lake City, UT 84112-5820
> http://home.chpc.utah.edu/~cheatham/
> (801) 587-9652
> (801) 585-6208 (Fax)
>
> _______________________________________________
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>
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Received on Tue May 19 2015 - 13:00:03 PDT
