If you know the answers to any of the following, please let us know:
1. Many of the "decomposition" tests are failing. Is this because some
radii were changed, or because some algorithm was changed? If there
is anyone who uses this stuff and can tell what is going on, that would
help a lot.
2. The sander_pbsa_ligand test is failing because what the code outputs
has been changed, but the test results have not be correspondingly
updated. I'm hoping the UCI people can fix this.
3. The risd3d/ala test case is like item 2: new codes write out things
like "write_thermo=0" which were not there before, and that seems to
be messing up the tests.
4. The qmmm_DFTB/3rd-order/water tests have what looks like(?) a trivial
numbering change, which makes the tests fail.
5. We are aware that on some platforms the pmemd.amoeba.MPI tests are
failing. This error actually goes back at least to Amber 11, and
seems to depend on optimization level and compiler and mpi version.
I'm trying to track this problem down.
...thx...dac
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Received on Wed Feb 29 2012 - 08:30:02 PST
