Re: [AMBER] MMPBSA test fail

From: Bill Miller III <brmilleriii.gmail.com>
Date: Fri, 17 Dec 2010 14:16:22 -0500

The .save files are the files that the tests compare against. That file was
made by us when we made the test suite. The files generated by the test will
have not .save at the end of the filename. Did you download the test suite
from the tutorial website, also? You should go into one of the directories
in the test folder (for example, cd into 01_Generalized_Born) and try to
execute the Run.GB script. Make sure to comment out the lines that remove
the output files afterwards. Doing this should give us more information on
the command line and/or in the output files that will be of help to pinpoint
the potential problem.

-Bill


On Fri, Dec 17, 2010 at 2:07 PM, George Tzotzos <gtzotzos.me.com> wrote:

> Sorry to come back on this one.
>
> mmpbsa_py george1$ make test
>
> produces the output below.
>
> I've checked the list and saw that this problem has been encountered
> previously. However, I didn't find a satisfactory solution for my case.
>
> The weird thing is that the test produce outputs that appear to be OK. I'm
> attaching an example for the NAB_Nmode test
>
>
> I'm using Python 2.6.1
>
> I have installed AmberTools1.4 and amber11-parallel. I have no previous
> installations of amber.
>
> Any clues how to solve this.
>
>
> Thanks again
>
> George
>
>
>
>
> cd 01_Generalized_Born && ./Run.GB
> ./Run.GB: line 37: ../../dacdif: No such file or directory
> cd 02_Poisson_Boltzmann && ./Run.PB
> ./Run.PB: line 37: ../../dacdif: No such file or directory
> cd 03_Alanine_Scanning && ./Run.ALA
> ./Run.ALA: line 42: ../../dacdif: No such file or directory
> Mutant mdcrd can only be checked in serial
> cd 04_Per_Residue_Decomp && ./Run.PerRes
> ./Run.PerRes: line 40: ../../dacdif: No such file or directory
> ./Run.PerRes: line 41: ../../dacdif: No such file or directory
> cd 05_Pairwise_Decomp && ./Run.Pairwise
> ./Run.Pairwise: line 40: ../../dacdif: No such file or directory
> ./Run.Pairwise: line 41: ../../dacdif: No such file or directory
> cd 06_NAB_Nmode && ./Run.nmode
> ./Run.nmode: line 34: ../../dacdif: No such file or directory
> cd 07_Comprehensive && ./Run.comprehensive
> ./Run.comprehensive: line 71: ../../dacdif: No such file or directory
> ./Run.comprehensive: line 72: ../../dacdif: No such file or directory
> ./Run.comprehensive: line 73: ../../dacdif: No such file or directory
>
>
>
>
>
>
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>
>


-- 
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-6715
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Received on Fri Dec 17 2010 - 11:30:05 PST
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