Category Archives: Uncategorized
Overivew Duke Physics will be running MPI jobs on RENCI Blueridge. The model is new and expected to grow. It’s been built with cluster specific libraries so it’ll be executed at Blueridge for the foreseeable future. At the same time, … Continue reading
Overview NAMD simulates molecular motion, especially of large molecules so it’s often used to simulate molecular docking problems. One particularly interesting class of docking problem is the interaction of protein molecules with other molecules such as the cell membrane. The … Continue reading
Overview The ability to run a virtual machine with a self-contained computing environment has major advantages. Users can Choose the operating system that’s best for the application Execute programs that require elevated privileges Install any software they need Dynamically configure … Continue reading
Grayson I mentioned in a recent post about running NAMD on NERSC’s Dirac GPU cluster there would be a discussion of how we’re managing hierarchical workflows. To do that, we need to introduce Grayson. Grayson is a workflow design and execution environment … Continue reading
Dr. William Vizuete’s team at the UNC department of Environmental Science and Engineering evaluates and uses a number of air quality models which are, in turn used by regulatory agencies to understand air quality issues. From Dr. Vizuete’s research page: “Using … Continue reading
The Engage VO’s recently begun working with Duke Chemistry on a protein folding simulation that’s taking us to interesting places. In particular, deep inside the National Energy Research Scientific Center – NERSC and specifically, to their 50 node General Purpose … Continue reading
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