Re: [AMBER-Developers] Third release candidate for AmberTools 1.5

From: Ben Roberts <ben.roberts.geek.nz>
Date: Tue, 29 Mar 2011 18:27:23 -0400

Hi Dave,

On 28/3/2011, at 4:13 p.m., David A Case wrote:

> On Mon, Mar 28, 2011, Ben Roberts wrote:
>
>>
>> nab/asp.out
>
> You diff file indicates a very serious problem. Can you edit the
> $AMBERHOME/AmberTools/test/nab/Run.asp file and comment out lines 15 and 16
> (that truncate the output file), re-run the test and post the asp.out.tmp
> file?
>
> If you have time, it would be of interest to see what happens without MKL.

Things pass with no MKL. I've attached my asp.out.tmp for your information. In fact, the only test that fails with no MKL is the MMPBSA_py NAB nmode test.

Cheers,
Ben




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Received on Tue Mar 29 2011 - 15:30:03 PDT
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