amber-developers: PIMD, NEB, LES - request for code inspection and tests

From: Scott Brozell <>
Date: Fri, 20 Jul 2007 15:18:46 -0700


I have just committed a bug fix in subroutine do_pme_recip
to prevent a seg fault in test/LES/Run.PME_LES.
Also I have just added pimd initialization when ineb > 0.
These should be carefully examined because the interplay between
pimd, neb, and les is not clear to me.
My cvs logs for ew_force.f and sander.f
are detailed and raise several issues.

In addition, updated documentation and detailed comments seem to be
lacking. Furthermore, we need more test cases for these features;
think out of the box; for example, there are no test cases in LES
for ineb > 0 even though code paths for such exist.

Received on Sun Jul 22 2007 - 06:07:52 PDT
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