On Mon, Mar 28, 2011 at 8:58 AM, Ben Roberts <ben.roberts.geek.nz> wrote:
> Hi all,
>
> On 27/3/2011, at 7:39 a.m., case wrote:
>
> > Hi everyone:
> >
> > I have posted a new release candidate here:
> >
> > http://ambermd.org/downloads/AmberTools.26mar11.tar.bz2
> >
> > Still needed:
> >
> > 1. Proofreading of Users' Manual.
> > 2. Testing of the ff10 force field files
> > 3. Minor tweaks to the tests, esp. MMPBSA.py
>
> For what it's worth, using Intel 11.1.089 and MKL on Mac OS X 10.6.6, I get
> five tests failing with numerical differences between the output of the
> program and the reference file:
>
> nab/asp.out
> nab/aspnb.out
> nab/asp_nm1.out
> mmpbsa_py/06_NAB_Nmode/FINAL_RESULTS_MMPBSA.dat
>
This one is fine. I'm actually changing the dacdif call to be less
stringent when it compares the files, so it'll pass next time around.
> sqm/ch3f/ch3f.pm6.go.out
>
> I've attached the full diff. Can anyone clarify for me whether the results
> I got are within a tolerable margin?
>
> I hope to take a peek at the users' manual shortly, too.
>
> Cheers,
> Ben
>
>
> --
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>
>
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon Mar 28 2011 - 11:00:02 PDT
