On Thu, Mar 14, 2013 at 6:17 PM, <dcerutti.rci.rutgers.edu> wrote:
> Hello,
>
> Following the developers' meeting and the emergence of the "domdec" branch
> of pmemd, I'm looking at the state of the CPU code and trying to clear up
> some things as we work to make that one competitive against its
> counterparts in Gromacs and now CHARMM. In order to ensure that what I do
> is sane, I'm running the test suite on pmemd and I notice, out of dozens
> of tests, a few FAILURE warnings.
>
The Langevin integrator was broken. It looks like you had added a few
things while testing/comparing with mdgx? The commit where it was
introduced is here: 572cc0e695c42d4f39325e883ed17a621544307c
Note that you also committed some changes to sff.c which adds what appears
to be a debug printout. Was this inadvertently added as well? I'm
guessing it should be reversed as well? And the changes to the p450.nab
test program. My guess is that you did a "git commit -a" or something and
didn't notice the pmemd and sff/nab files in the list of modified files.
I've reversed the changes to dynamics.dat and pmemd tests now pass in
serial.
All the best,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Thu Mar 14 2013 - 17:30:03 PDT
