I had a failed test after installing Amber Tools 17. It's a pretty big
difference in values, more than just a rounding error I believe:
possible FAILURE: check FINAL_RESULTS_MMPBSA_1.dat.dif
/Applications/amber16/AmberTools/test/mmpbsa_py/07_Comprehensive
39c39
< Total -13.7036 1.8048
0.8071
> Total -7.4211 2.0042
0.8963
108c108
< Using Normal Mode Entropy Approximation: DELTA G binding = 6.4576
+/- 8.7090
> Using Normal Mode Entropy Approximation: DELTA G binding = 0.3641
+/- 8.7599
181c181
< Using Normal Mode Entropy Approximation: DELTA G binding = 7.8758
+/- 8.2601
> Using Normal Mode Entropy Approximation: DELTA G binding = 1.5912
+/- 8.3060
### Maximum absolute error in matching lines = 6.28e+00 at line 181 field 10
### Maximum relative error in matching lines = 1.67e+01 at line 108 field 10
---------------------------------------
I noticed that this exact error came up on a previous posting, and it was
called a rounding error?
http://archive.ambermd.org/201701/att-0402/
2017-01-21_18-24-14.diff
I'm running OSX 10.12.6, compiled with clang-900.0.38, used macaccelerate,
used miniconda, gcc version 6.3.0, XQuartz 2.7.11, XCode 9.0.1. I attached
the .dat file.
Any thoughts on why I got this error? Should I be concerned? Thanks in
advance!
--
Crystal M. Vander Zanden, Ph.D.
ASERT Postdoctoral Fellow (IRACDA)
University of New Mexico, Albuquerque
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Received on Tue Oct 31 2017 - 13:30:02 PDT
