I've been putting Amber 11 through its tests again on my Mac, and when
it comes to the test
qmmm_DFTB/pure_QM_MD_DFTB/Run.nma_disp
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
time-consuming?
Cheers,
Ben
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Received on Tue Jan 05 2010 - 15:30:03 PST
