Re: [AMBER] Problem with an output file

From: Jason Swails <>
Date: Fri, 2 Apr 2010 00:21:52 -0400

On Fri, Apr 2, 2010 at 12:00 AM, lee lior <> wrote:
> Hi All,
> I try to use the teraGrid Ranger tool for MD survey of a torsion angle.
> With the following input file, the file chi_vs_t_MD is created but remains empty.

What does the mdout file look like? Which compilers were used for
each system (or did you use the binaries compiled by the HPC center)?
Off the top of my head, the following possibility springs to mind:
Queen Bee binaries have applied more bugfixes than Ranger (make sure
that all bugfixes have been applied. For instance, bugfix 28 for
amber10 addresses nmropt). If this is not the case, we'll need to
know more about this situation, since both executables are different
in ways that we don't know.

> When I use the same input file on TeraGrid's Queen Bee resource script work perfectly and the chi_vs_t_MD is created and being updated.
> Any ideas?

Good luck!

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
AMBER mailing list
Received on Thu Apr 01 2010 - 21:30:03 PDT
Custom Search