[AMBER-Developers] DFTB test in Amber 11 - seg fault

From: Ben Roberts <roberts.qtp.ufl.edu>
Date: Tue, 05 Jan 2010 18:00:08 -0500

I've been putting Amber 11 through its tests again on my Mac, and when
it comes to the test


it succeeds when built with the GNU compilers, but using the Intel
compilers (version 11.1.076, to be specific) and their MKL libraries, I
get a segmentation fault.

Suspiciously, immediately before the segmentation fault (which happens
after the first step), I see the first step logged, with an RMS value of
NaN. This does not happen with the GNU-compiled version.

I'm willing to set forth on another bug-hunting expedition. But before I
do so, are there any suggestions of things I could try that are less


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Received on Tue Jan 05 2010 - 15:30:03 PST
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