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-- Ray Luo, Ph.D. Professor, Biochemistry, Molecular Biophysics, and Biomedical Engineering University of California, Irvine, CA 92697-3900 On Fri, Nov 22, 2013 at 11:58 AM, Jason Swails <jason.swails.gmail.com>wrote: > 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 > _______________________________________________ AMBER-Developers mailing list AMBER-Developers.ambermd.org http://lists.ambermd.org/mailman/listinfo/amber-developersReceived on Fri Nov 22 2013 - 14:30:02 PST