Hi,
On Wed, Oct 19, 2022 at 2:46 AM wy202210192022 via AMBER
<amber.ambermd.org> wrote:
>
> 2. As for the other compilation output "2 file comparisons failed", it seems to me that the second file comparison result occurs because of different machine runoff differences, but what about the first file comparison result, the reversed signs of the values between the two files? Should I be concerned about these 2 file comparisons outputs, or one of them?
Regarding the eigenvector comparison issue, you're exactly right that
the eigenvector sign has just been flipped - in my experience this
happening is dependent on the underlying BLAS/LAPACK implementation
and is not a cause for concern (since it doesn't matter what
"direction" the eigenvector points). I've actually addressed this in
the GitHub version of cpptraj by using RMSIP to do eigenvector
comparisons - but you can safely ignore this particular error.
-Dan
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Received on Wed Oct 19 2022 - 12:00:03 PDT
