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

From: Lance Westerhoff <>
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/

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

Hope that helps!


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
Custom Search