On Fri, 2013-11-22 at 11:31 -0800, Ray Luo, Ph.D. wrote:
> Hi All,
>
> We have a user reporting that sander/sander.mpi work well with Amber12
> generated prmtop/inpcrd files, but not with Amber11 generated files.
> Portion of his email is enclosed below. I'm also attaching the diff file
> between the two prmtop files, which only contains the GB-specific
> ATOMIC_NUMBER and SCEE/SCNB sections. The absence of these sections should
> all be taken care of by the new sander.
>
> The symptom of the failure is that the system temperature rises very
> quickly to thousands of degrees when using the Amber11 generated files as
> shown in the attached output file. More interestingly, the failure is
> machine dependent. It only occurs on certain local machines. What could be
> the cause?
Do the tests pass on all of the machines? Does the same thing happen
with pmemd?
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Fri Nov 22 2013 - 12:00:06 PST
