[AMBER-Developers] some questions about current test failures

From: David A Case <case.biomaps.rutgers.edu>
Date: Wed, 29 Feb 2012 11:04:02 -0500

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.


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Received on Wed Feb 29 2012 - 08:30:02 PST
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