I'm guessing we've started the bugfix season on AmberTools 1.5, right? The
issue is that AmberTools' dacdif script looks for ndiff in $AMBERHOME/test,
which won't exist without Amber. Not a glitch Amber developers are likely
to catch, and not one I saw since I always tried to build and test alongside
amber11... (indeed, it wasn't caught at all in AmberTools 1.4). It may be
that only MMPBSA.py uses this feature of dacdif.
Should I go ahead and create the patch and start the AmberTools 1.5 bugfix
section on the website? (I kinda wished it took longer to find the first
one...)
Testing MMPBSA.py without amber11/test present:
diffing FINAL_RESULTS_MMPBSA.dat.save with FINAL_RESULTS_MMPBSA.dat
awk: cannot open /home/ambermd/amber11/test/ndiff.awk (No such file or
directory)
possible FAILURE: check FINAL_RESULTS_MMPBSA.dat.dif
================================================================
All the best,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Fri Apr 15 2011 - 18:00:04 PDT
