Re: [AMBER-Developers] ambertools nab test failure

From: MengJuei Hsieh <mengjueh.uci.edu> Date: Tue, 09 Mar 2010 17:53:03 -0800

-- 
Mengjuei Hsieh, Molecular Biology & Biochem, Univ. of California Irvine.
> From: Jason Swails <jason.swails.gmail.com>
> Reply-To: AMBER Developers Mailing List <amber-developers.ambermd.org>
> Date: Tue, 9 Mar 2010 17:44:12 -0500
> To: AMBER Developers Mailing List <AMBER-Developers.ambermd.org>
> Subject: [AMBER-Developers] ambertools nab test failure
> 
> Hello,
> 
> With a fresh CVS checkout, I ran into a rather ominous-looking test
> failure in which the number started close but quickly diverged.  I'm
> using intel11 compilers with associated MKL.
> 
> possible FAILURE:  check pbdmp.out.dif
> /home/swails/newamber/03.09.10/amber11/test/nab
> 11,21c11,21
> < ff:     0    604.41    730.88      0.69    -37.39      0.55    -90.33
> 2.41E+2
> < ff:     1    594.46    720.93      0.69    -37.39      0.55    -90.32
> 2.39E+2
> < ff:     2    510.08    636.37      0.65    -37.37      0.48    -90.06
> 2.15E+2
> < ff:     3    122.33    248.47      0.44    -37.28     -0.09    -89.21
> 6.83E+1
> < ff:     4     53.58    179.27      1.27    -37.16     -0.07    -89.73
> 5.12E+1
> < ff:     5    -26.80     90.87     11.46    -36.90     -0.14    -92.09
> 4.84E+1
> < ff:     6    -21.04     86.08     22.18    -39.05     -0.37    -89.88
> 9.18E+1
> < ff:     7    -56.51     57.68     15.04    -37.82     -0.31    -91.10
> 3.42E+1
> < ff:     8    -77.87     42.61      9.11    -38.44     -0.26    -90.89
> 2.28E+1
> < ff:     9    -79.56     43.41      7.03    -38.83     -0.24    -90.93
> 3.81E+1
> < ff:    10    -74.61     50.21      6.93    -39.00      0.14    -92.90
> 4.97E+1
> ---
>> ff:     0    743.61    730.88      1.20     11.53      0.      0.  2.42E+2
>> ff:     1    733.67    720.95      1.19     11.53      0.      0.  2.39E+2
>> ff:     2    649.14    636.48      1.18     11.47      0.      0.  2.15E+2
>> ff:     3    264.33    252.35      1.07     10.91      0.      0.  6.68E+1
>> ff:     4    203.64    190.77      1.72     11.15      0.      0.  5.27E+1
>> ff:     5    122.19    100.90      9.35     11.95      0.      0.  5.27E+1
>> ff:     6    124.40     96.17     17.87     10.37      0.      0.  9.84E+1
>> ff:     7     84.85     61.19     12.38     11.28      0.      0.  3.54E+1
>> ff:     8     62.43     45.14      6.83     10.46      0.      0.  2.55E+1
>> ff:     9     61.20     45.18      5.80     10.22      0.      0.  3.34E+1
>> ff:    10     42.07     27.70      4.79      9.59      0.      0.  2.55E+1
> ---------------------------------------
> 
> I thought this was worth posting since they're quite significant
> differences...
> 
> Thanks!
> Jason
> 
> -- 
> ---------------------------------------
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Graduate Student
> 352-392-4032
> 
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