Did you try it without the MKL? Perhaps there's a memory allocation
bug in the intel MKL... Although this might be wrong if DFTB doesn't
use any MKL subroutines.
Good luck!
Jason
On Tue, Jan 5, 2010 at 6:00 PM, Ben Roberts <roberts.qtp.ufl.edu> wrote:
> 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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>
--
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Tue Jan 05 2010 - 15:30:04 PST
