Re: [AMBER-Developers] some questions about current test failures

From: Qin Cai <>
Date: Wed, 29 Feb 2012 10:51:33 -0800

On Feb 29, 2012, at 8:04 AM, David A Case wrote:

> 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.

This has been fixed.
> 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 - 11:00:02 PST
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