Re: amber-developers: problems with iwrap2, molecule.f, etc in amber11?

From: Lance Westerhoff <lance.quantumbioinc.com>
Date: Tue, 7 Oct 2008 09:33:39 -0400

Hi Dave-

We just recently went through this problem ourselves (albeit on a
smaller scale) with code being committed which would break the build/
test.

My SA went ahead and installed CruiseControl on our master node that
builds and then tests all of our code at least once nightly/daily. It
then emails the results to any offending parties that may have broke
the build and test. This way you catch problems quickly. Here's the
link.

http://cruisecontrol.sourceforge.net/

Hope that helps!

-Lance


On Oct 7, 2008, at 7:10 AM, David A. Case wrote:

> (Mainly for Gustavo, but also everyone:)
>
> There appears to be serious problems with the recent iwrap2() stuff in
> amber11: in sander.f, the allocate_molecule() routine only seems to
> be called
> by master nodes (which seems wrong), and is deallocated by all
> nodes. The
> code then tries to broadcast the atom_to_resid_map to nodes where
> this space
> has never been allocated.
>
> The CVS logs even state "not ready for parallel" and "needs to be
> tested".
>
> We need to take more care with the CVS tree. Please remember that
> lots of
> people depend on this tree mostly working. Don't commit half-
> finished work;
> don't commit stuff that won't pass the test cases.
>
> Also, do we really need an iwrap2() funtion and all the complexity
> it entails?
> I would prefer to remove all wrapping from sander (if possible), not
> to make
> it yet more complex. I know it's a losing battle to keep sander as
> simple as
> we can, but it's still should be a design criterion.
>
> ...thanks...dac
>
>
Received on Wed Oct 08 2008 - 05:10:28 PDT
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