On Fri, Jun 14, 2013 at 10:57 PM, Changqing Yan <ycqchemical.gmail.com>wrote:
> dac,
>
> My OS is Ubuntu 12.10 and complier is gnu.
>
> C.Q.
>
I think what confused Dave is that you appeared (!) to send only some of
the lines from your .diff file (only the file and test names of the tests
that failed). The diff file should also contain the actual lines that
differed in the test cases and the saved 'good' files.
However, certain PBSA tests are known to give errors and result in FAILUREs
with AmberTools 1.5 and Amber 11 (it is a result of the 12 month offset
between the release of Amber 11 and AmberTools 1.5).
This has since been addressed in later versions. (AmberTools 13 and Amber
12 have a similar relationship as AmberTools 1.5 and Amber 11, but without
the clunky patchwork). My suggestion is to upgrade to the latest version
of the code if possible.
That said, the following tests are expected to finish unsuccessfully with
AmberTools 1.5 and Amber 11:
+Tests that error: Tests in $AMBERHOME/test/sander_pbsa_frc
+ Run.argasp.min Run.dadt.min Run.dgdc.min
+ Run.lysasp.min Run.polyALA.min Run.polyAT.min
+ Run.argasp.min Run.dadt.min Run.dgdc.min
+ Run.lysasp.min Run.polyALA.min Run.polyAT.min
+ Run.argasp.min Run.dadt.min Run.dgdc.min
+ Run.lysasp.min Run.polyALA.min Run.polyAT.min
+
+Tests that produce possible FAILUREs:
+ cd sander_pbsa_ipb2 && ./Run.110D.min
+ cd sander_pbsa_lpb && ./Run.lsolver.min (only some of them fail here)
+ cd sander_pbsa_tsr && ./Run.tsrb.min
+ cd sander_pbsa_decres && ./Run.pbsa_decres
+ mm_pbsa.pl tests 02, 03, and 05
As long as the tests that give errors and failures are on this list, then
your build is OK. This should have been printed after you run configure,
but is easy to miss.
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Fri Jun 14 2013 - 20:30:02 PDT
