Re: [AMBER] ambertools 1.4, tests

From: Alan <>
Date: Tue, 27 Apr 2010 16:12:49 +0100

Hi David W,

I do have in my .zshrc:

source /opt/intel/Compiler/11.1/076/bin/ intel64

Which should be enough.

Nonetheless, I tried with the commands you suggested and got the same
results, i.e.,

diffing pbdmp.out.check with pbdmp.out
possible FAILURE: check pbdmp.out.dif

So I tried *without* MKL_HOME but still with intel compiler and got the same
error, so I am ruling out MKL problems and configuration here and concluding
there's something special about Inter compiler and this specific test
nab/Run.pbsa. Since I don't use nab (but starting to find it very
interesting indeed), I can live with what I have.

BTW, did you install AT 1.4 on you Mac, compiled with Intel, tested and all
went fine?

Many thanks,


On Tue, Apr 27, 2010 at 14:31, David Watson <> wrote:

> .
> /Library/Frameworks/Intel_MKL.framework/Versions/Current/tools/environment/
> . /opt/intel/Compiler/11.1/076/bin/ intel64

Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
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Received on Tue Apr 27 2010 - 08:30:04 PDT
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