AMBER Archive (2008)

Subject: Re: AMBER: AmberTools on OS X fails tests

From: David A. Case (case_at_scripps.edu)
Date: Thu May 08 2008 - 14:30:53 CDT

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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