PSC Live! at SC06

Monday, November 13th

8 pm

From Quarks to the Cosmos: Enabling Scientific Breakthroughs at PSC
Nick Nystrom, Director, Strategic Applications, PSC

For over 20 years, the Pittsburgh Supercomputing Center has driven computational science through close collaboration with leading researchers across the United States. PSC couples balanced, high-performance computing systems, scientific expertise, training and outreach, and development of middleware to bring productive capability supercomputing to diverse fields of science. In this talk, we recognize recent, significant results of researchers running at PSC, showing how support for high-end computational science translates directly to advances of fundamental and practical importance.

Tuesday, November 14th

11 am

The Application Hosting Environment: Easing the Scientist's Access to the Grid
Peter Coveney, Department of Chemistry, University College London.

The Application Hosting Environment (AHE) provides the scientist with application specific services to utilize grid resources in a quick, transparent manner with the scientific objective as the main driver of the activity. It is designed to provide the scientist with a simple, consistent, centralized way to control application instances running on distributed grid resources, and provides a lightweight hosting environment for running unmodified applications - NAMD, LB3D, LAMMPS, DL_POLY among others - on grid resources such as the NGS and TeraGrid. The AHE provides resource selection, application launching, workflow execution, provenance and data-recovery.

3 pm

The MCell/DReAMM Environment for Spatially Realistic Cellular Simulations
Joel R. Stiles, Director, Center for Quantitative Biological Simulation Pittsburgh Supercomputing Center and Carnegie Mellon University

With colleagues at the Salk Institute, scientists at PSC's Center for Quantitative Biological Simulation and National Resource for Biomedical Supercomputing are developing MCell, DReAMM and PSC_DX software for simulation and visualization of physiologically realistic cellular models. New versions of these programs include major new features. MCell can now simulate diffusion and reaction of multiple chemical species within arbitrarily complex 3D spaces and also on surfaces, representing intracellular, extracellular, and cellular membrane environments. PSC_DX is a powerful visual programming, data manipulation, and visualization environment and includes the computational underpinnings of DReAMM. I will describe these recent developments and illustrate examples of recent MCell/DReAMM microphysiology projects.

Wednesday, November 15th

11 am

Interactive Insight to Ongoing Computations
Leopold Grinberg, Division of Applied Mathematics, Brown University

The ability to visualize scientific results as computations are in progress allows phenomena that develop and dissipate quickly to be viewed as they are occurring in the simulation. The onset of turbulence in a stenosed carotid artery is one example.

Our objective was to incorporate lightweight real-time visualization features into the Nektar application. We used Portals Direct I/O (PDIO) to move data from XT3 node memories to a remote agent running on the WAN, and ParaView to assemble and render the images. We will present a brief overview of the project from a Nektar user's perspective and then demonstrate the capabilities of the model.

3 pm

Biomedical Insights Through Advanced High-Performance Computing:    The National Resource for Biomedical Supercomputing (NRBSC)
Joel R. Stiles, Scientific Director, NRBSC, Pittsburgh Supercomputing Center and Carnegie Mellon University

The National Resource for Biomedical Supercomputing (NRBSC), funded by the NIH National Center for Research Resources, pursues leading-edge research in the life sciences using high-performance computing. Through PSC, NRBSC extends computational resources to the national biomedical community and promotes outreach through educational workshops, online resources and publications.

The NRBSC has three current research focus areas: computational microphysiology, volumetric visualization and analysis, and computational structural biology. Our long-term vision includes integration of these areas to enable multiscale modeling of molecules, cells and tissues, with a substantial future impact on human health care.

4 pm

Remote Runtime Steering of Integrated Terascale Simulation and Visualization
Tiankai Tu, Department of Computer Science, Carnegie Mellon University

We have developed a novel analytic capability for scientists and engineers to obtain insight from ongoing large-scale parallel unstructured mesh simulations running on thousands of processors. The breakthrough is made possible by a new approach that visualizes partial differential equation (PDE) solution data simultaneously while a parallel PDE solver executes. The solution field is pipelined directly to volume rendering, which is computed in parallel using the same processors that solve the PDE equations.

We will demonstrate real-time on-the-fly monitoring, interpreting, and steering from a 2048-processor terascale simulation of the 1994 Northridge earthquake in Southern California.

Thursday, November 16th

11 am

Interactive Insight to Ongoing Computations
Leopold Grinberg, Division of Applied Mathematics, Brown University

The ability to visualize scientific results as computations are in progress allows phenomena that develop and dissipate quickly to be viewed as they are occurring in the simulation. The onset of turbulence in a stenosed carotid artery is one example.

Our objective was to incorporate lightweight real-time visualization features into the Nektar application. We used Portals Direct I/O (PDIO) to move data from XT3 node memories to a remote agent running on the WAN, and ParaView to assemble and render the images. We will present a brief overview of the project from a Nektar user's perspective and then demonstrate the capabilities of the model.