[AMBER-Developers] ABF-QM/MM compile and test issues

From: Jason Swails <jason.swails.gmail.com>
Date: Thu, 30 Jan 2014 08:19:32 -0500

Hi everyone (particularly Letif and Andreas),

The ABF-QMMM merge seems to have gone smoothly despite the somewhat
difficult conflicts that arose. A couple issues have cropped up,
though, that should hopefully be fairly easy to fix. Fortunately
they're all localized to ABF-QM/MM tests.

First, Pawel and I adjusted some syntax in a recent commit (dd7f47dbc1)
since the existing array constructor syntax was not recognized. I've
never actually seen the syntax that was used before (and it worked fine
with the intel compilers), so it would be nice if someone could verify
that our change has the desired effect.

The tests that I'm having trouble with are most of the force comparisons
-- the files created by the tests appear to be much longer than the
saved files, but the last force frame seems to match. Any ideas what's
happening there? The remaining test failures seem to be simply benign
round-off error that the appropriate arguments to dacdif will suppress.
The diff file is available in the hope that it will be helpful here:


Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER-Developers mailing list
Received on Thu Jan 30 2014 - 05:30:02 PST
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