Notes
Outline
Center for Computational Research
University at Buffalo
Russ Miller, Director
Professor of Computer Science & Engineering
Senior Research Scientist @ Hauptman-Woodward Inst.
CCR Overview
Supercomputing Center
High-Performance Computing (9TF; 250TB)
High-End Visualization
$42M New Grants
Support ~100 Groups in ~25 Depts + 12 Industry
Bioinformatics Center
$61M NYS; $3M Feds; $53M New Grants;
$3.5 Foundation; $135M Corporate
Degree Programs
Education/Outreach/Training
H.S. Summer Program
Hosts Meetings/Provides Tours
Work with Local Industry & Local Colleges
M.S. Certificate Program in Compt’l Sci
CCR Computing
Dell Linux Cluster
5.8TF Peak; 4036 Processors (PIII 1.2GHz + P4 2.4GHz)
2TB RAM; 160TB Disk
16TB RAID
Dell Linux Cluster
2.9TF Peak; 304 Processors  (P4 2.4GHz)
Myrinet2000
600GB RAM; 40TB Disk
HP/Compaq SAN (Oct, 2002)
25TB Disk
250TB Tape
HP/Compaq 1TF EV7 Alpha System (3/03)
Cluster Computing at CCR
CCR Visualization
Urban Planning
Manufacturing
Medical Imaging
Computational Science
Simulation & Modeling
Historical Reenactments
Multimedia Presentations
Sample CCR-Supported Research
Groundwater Modeling
Predict contaminant flow in groundwater & possible migration into streams and lakes.
Geophysical Mass Flows
Study of geophysical mass flows for risk assessment of lava flows and mudslides.
Astrophysics
Determine whether interacting astrophysical jets in dense star environments can generate turbulence in surrounding medium
Bioinformatics
Protein Folding (Computer simulations determine the 3D structure of proteins.)
Pharmacology
Computational Chemistry
Algorithm Development & Simulations
Fluid Dynamics
Modeling turbulent flows and combustion to improve design of chemical reactors, turbine engines, and airplanes.
Groundwater Flow Modeling
Regional-scale modeling of groundwater flow and contaminant transport (Great Lakes Region)
Ability to include all hydrogeologic features as independent objects
Analytic Element Method
Current work is based on Analytic Element Method
Key features:
High precision
Highly parallel
Object-oriented programming
Intelligent user interface
GIS facilitates large-scale regional applications
Utilized 10,661 CPU days (32 CPU years) of computing in past year on CCR’s commodity clusters
Computational Geophysical Mass Flows
Risk Mitigation
Integrate information from several sources
Simulation results
Remote sensing
GIS data
Develop realistic 3D models of geophysical mass flows
Present information at user appropriate resolutions
Computational Astrophysics
Applications:
Star Formation
Winds from Evolved Stars
Astrophysical Magnetohydrodynamics
Plasma Physics
Computational Methods and Requirements
Developing 3-D Adaptive Mesh Refinement Code
Ionization dynamics and chemistry
Radiation transfer
Magnetic fields
Code parallelized via MPI
Moderate sized runs require parallel machines  (> 32 PE)
Interacting Astrophysical Jets
Unresolved Issue: Can interacting jets in a dense star environment generate turbulence in surrounding medium?
Molecular Structure Determination
SnB Software by UB/HWI
“Top Algorithms of the Century”
Critical to Rational Drug Design
Important Link in Structural Biology
Vancomycin - Antibiotic of Last Resort
Current Research
Grid Computing
Data Mining
Collaboratory
Children’s Hospital CT
3D Reconstruction of CT Dataset
Created with the Visualization Toolkit (VTK) on a Linux Workstation
3D Isosurface Clearly Shows Structure that is Nearly Impossible to Determine from 2D Slices
Recent Viz Acquisitions
Hardware
Portable Systems
Additional Workbench
SGI 3300W
Access Grid Node
Tiled Display Wall
Onyx3 with IR4 graphics
Contact Information
miller@buffalo.edu
www.ccr.buffalo.edu
www.bioinformatics.buffalo.edu