[AMBER-Developers] ambertools nab test failure

From: Jason Swails <jason.swails.gmail.com>
Date: Tue, 9 Mar 2010 17:44:12 -0500

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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Received on Tue Mar 09 2010 - 15:00:03 PST
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