Re: [AMBER-Developers] NAB and PBSA broken in CVS?

From: case <>
Date: Thu, 29 Oct 2009 23:10:23 -0400

On Thu, Oct 29, 2009, Ben Roberts wrote:
> I also found the same thing you report in the Antechamber tests, where
> ash, sustiva and guanine would fail. Not always the same tests. The
> charges would be off by small amounts, and the exact combination of
> problems would seem to depend on the compiler and the choice of
> architecture (-m32, -m64 or left blank).

These are very sensitive tests, and we've lived with these sorts of
differences for years. Right now, I'm not very much worried about this,
although it would be good to play with the tests so that they appear to pass

> pbsa_trx and the other pbsa tests would fail if built using gcc. If icc
> was used, they would pass.

I get a few "db force" failures using gcc 4.4 on Mac OSX 10.5. Is this what
you mean? Aside from that, all the test cases pass. I get a different set of
"db force" failures on icc 10.1.018/Linux. But this code is changing almost
daily, so I haven't worried much about it so far.


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Received on Thu Oct 29 2009 - 20:30:02 PDT
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