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

From: David A. Case <>
Date: Tue, 7 Oct 2008 07:10:15 -0400

(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.

Received on Wed Oct 08 2008 - 05:10:10 PDT
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