On Thu, May 08, 2008, Hans Martin Senn wrote:
> =====================================================
> Running test to do simple lmod optimization
>
> 1c1
> < Glob. min. E = -122.793 kcal/mol
> ---
> > Glob. min. E = -144.597 kcal/mol
> FAILED (probably OK if energy is -115 to -125)
This sounds OK to me. We have had lots of problems getting a reproducible
lmod benchmark.
>
> 2) A couple of antechamber failures due to (slightly) differing
> charges. Some of these cases also fail on a Linux machine. Reason to
> worry?
No. Both the charges and the lmod run are iterative processes, where minor
differences in precision in early steps can lead to noticeable differences
after many iterations.
...good luck...dac
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Received on Sun May 11 2008 - 06:07:33 PDT
