[AMBER-Developers] Current amber CVS test fails

From: Mark Williamson <mjw.sdsc.edu>
Date: Wed, 10 Mar 2010 10:11:50 -0500

Dear All,

I am looking to land a major change to the internal ener and ene()
arrays in the current amber11 code. This will essentially replace these
with a module containing a nested derived type, called "state", for
energy and other system properties, accounting within the code. This has
taken a while to code since the existing ene() and ener() were quite
esoteric and regularly abused.

The testing has also taken some time and I still know of a few remaining
issues with my changing that need addressing. I want to get this into
the tree now and iron out the remaining issue. However the show stopper
on this has been existing parallel test cases in the tree just being
plain broken and new issues occurring when changing from "-np 2" to "-np
4". I've put the fails up at
http://www.wmd-lab.org/mjw/for_amber_dev/090310/amber/ :

Generally with "-np 2" the following are real fails:


and with "-np 4", the following *extra* are real fails:

test/softcore/ (pretty much all the restarts)

Can anyone comment?

I have a good grasp of the few remaining fails that are occurring within
my code that I have been working on locally, but I am reluctant to check
them in with these existing fails since it may make the problem of
solving them harder. I am under a tight deadline, and I would really
appreciate the relevant owners fixing these, or I may just have to
commit and thus make solving these harder.



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Received on Wed Mar 10 2010 - 07:30:04 PST
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