high performance computing and computational science at ahpcc brian t. smith professor, department...
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High Performance Computing and High Performance Computing and Computational Science at AHPCCComputational Science at AHPCC
Brian T. Smith
Professor, Department of Computer Science
Director, Albuquerque High Performance Computing Center (AHPCC)
High Performance Computing Education & Research CenterHigh Performance Computing Education & Research Center
UNM strategic center to initiate and focus activities in high performance computing technology, research, and education
Mission accomplished through two centers
Established in 1994 as a training and resource center for MHPCC; now a national supercomputing Center within the NSF National Computational Science Alliance, serving as an academic center of excellence for research and education in computational science.
Established in 1994 under the auspices of the DoD Modernization Program, through a Cooperative Agreement between the University of New Mexico and the Air Force Research Laboratory. Provides production computing cycles for DoD researchers.
High Performance Computing, Education & Research CenterHigh Performance Computing, Education & Research CenterEXECUTIVE DIRECTOR
CO-DIRECTOR
CO-DIRECTOR
ASSOCIATE DIRECTOR
Frank L. Gilfeather
Brian T. Smith
John S. Sobolewski
Ernest D. Herrera
Maui High Performance Computing CenterMaui High Performance Computing CenterDIRECTOR
ASSOCIATE DIRECTORS
Eugene Bal
Gary Jensen
Steve Karwoski
Margaret Lewis
Albuquerque High Performance Computing CenterAlbuquerque High Performance Computing CenterDIRECTOR
ASSOCIATE DIRECTORS
Brian T. Smith
Susan R. Atlas
Robert A. Ballance
Ernest D. Herrera
Both centers support a significant number of users in academia and government, particularly the DoD and NSF, and are key players in the national supercomputer community.
MHPCCMHPCC
One of the top 30 supercomputingcenters in the world
A DoD Shared Center—a node on the National Technology Grid
65 staff members Computing systems
699 node IBM SP 400 GFLOPS computing power 167 GB total memory 2.1 TB internal disk storage 1.3 external disk storage 20 TB mass storage Visualization laboratory
0ver 1,100 government, industry, and academic users
AHPCCAHPCC
Ranks in the top 5 US academic institutions in supercomputing power (effective 5/00)
A member of the NSF Alliance and a node on the National Technology Grid
60 associated faculty, staff, postdocs and students Computing systems
512 processor IBM PIII Linux Supercluster (5/00) 128 processor Alta PII Linux Supercluster 32 processor VA Linux PIII Cluster Vista Azul - advanced IBM hybrid system 8 node SGI Origin 2000 16 processor Alta PII Linux development cluster Visualization laboratory
0ver 500 academic, industry, and government users
Supercomputing Capabilities
Research Environment at the AHPCCResearch Environment at the AHPCC
38 Graduate Research Assistants
16 Associated Faculty (Physics & Astronomy, Chemistry, Biology, Mechanical Engineering, Computer Science, EECE)
6 Permanent Research Staff
6 Visiting Scientists, Postdoctoral Fellows
Undergraduate Workstudy Students; NSF REU
Research Facilities: Supercomputers, High Performance Clusters, Workstations, Workshop Area, Seminar Room and Access Grid Studio
Educational Programs: SEC Program, Workshops, AHPCC Seminar Series, Alliance Activities, Native American Outreach, NSF AMO Summer School, UNM Course Laboratories
Computer Systems ResearchComputer Systems Research
To anticipate, develop, deploy, and support
high-performance computing technology and systems
Superclusters Open computing tools Grid-Based Computing Visualization
Superclusters: Beyond BeowulfSuperclusters: Beyond Beowulf
System design and integration Off-the-shelf symmetric multiprocessor subsystems High-speed interconnects Terabyte hierarchical mass storage systems
Research AreasResearch Areas Networking– Portals Hybrid (SMP) programming models Cluster Management– Maui Scheduler, PBS Condor high-throughput computing
Grid-Based Computing: Grid-Based Computing: Sharing Resources Across the MatrixSharing Resources Across the Matrix
Computational Grid: People to Machines, Machines to MachinesComputational Grid: People to Machines, Machines to Machines Globus Virtual Machine Room (VMR) Wireless networking
Access Grid: People to People and MachinesAccess Grid: People to People and Machines Telemedicine Visualization Human Factors Production Studio Deployment
Education & TrainingEducation & Training
TOUCH Telehealth Virtual CollaboratoryTOUCH Telehealth Virtual CollaboratoryDr. Dale Alverson (UNM), Dr. Richard Friedman (UH)Dr. Dale Alverson (UNM), Dr. Richard Friedman (UH)
• Access Grid multi-group Internet video conferencing for distance education
• Virtual Reality training environment
• 3D image/model manipulation and simulation environment using large, remote datasets
• Problem-based learning
Figure: A user and their “avatar” in the BioSIMMER environment (brain injury patient).
Scientific Visualization & Computational EnvironmentsScientific Visualization & Computational Environments
Visualization Laboratory – Homunculus Project “Flatland” Virtual Reality Environment Vista Azul Scalable Graphics Engine – parallel rendering CoMeT Computational Mechanics Toolkit Scientific Visualization Research
Science and Engineering ResearchScience and Engineering Research
Development of advanced algorithms and parallel software
for application of high-performance computing technology
to problems at the forefront of science and engineering
Optics and Imaging Computational Physics Computational Fluid Dynamics Ecological Modeling Chemistry and Materials Computational Biology
Quantum Optics • Optics & ImagingQuantum Optics • Optics & Imaging Image Processing and Astrophysical Observation Techniques for
Astronomy and Space Surveillance Applications (D. Tyler, S. Prasad, W. Junor, R. Plemmons, T. Schulz, J. Green, J. Seldin, P. Alsing)
Quantum Computing and Quantum Optics (I. Deutsch, C. Caves, P. Alsing, G. Brennan, J. Grondalski, S. Ghose, P. Jessen)
Optical Pulse Interactions with Nonlinear Materials (P. Bennett)
Quantum ComputingQuantum ComputingProf. Ivan Deutsch, and Prof. Carl Caves (Physics and Astronomy);
Dr. Paul Alsing (AHPCC);
Quantum Optical Lattices
By shining counter-propagating laserbeams, “crystals of light” can be formed (egg crate structures) which can be used to trap neutral atoms, e.g. cesium. By changing the phase of the light, atoms can be brought together (shift the egg crate minima) and made to interact by an additional catalysis laser. The interacting atoms form qubits and the shifting egg crate potentials act as a computer bus.
Chemistry & MaterialsChemistry & Materials
Defect Centers in a-SiO2 Using Computational Chemistry Techniques (S.P. Karna, A.C. Pineda)
Defects in Al and Cu ULSI Interconnects — Materials/Solid State Physics (S.R. Atlas, S.M. Valone, L.A. Cano)
Electron Transfer in Dendrimers (T.S. Elicker, D.G. Evans)
Dynamics at Metal Surfaces (D. Xie, H. Guo)
Molecular Dynamics of Proteins in Solution (P. Alsing, E. Coutsias)
Atom-Ion Collisions (P. Alsing, M. Riley, A. Hira)
Defects in SiODefects in SiO22
Dr. Andrew Pineda, AHPCC
Dr. Shashi Karna, AFRL
a-SiO2
p-Si
n-Si n-Si
Vdrain
Vgate
Vbias
source
a-SiO2 is the dielectric (insulator) material used in today’s semiconductor devices. Defect centers are created in manufacture and by irradiation. They are believed to be the primary charge traps in semiconductors; degrading current/voltage performance and sometimes destroying them.
• Defects are detected experimentally via EPR.Defects are detected experimentally via EPR.• Quantum mechanical (Hartree-Fock) calculations Quantum mechanical (Hartree-Fock) calculations provide detailed information candidate structure and provide detailed information candidate structure and formation mechanisms.formation mechanisms.• Same computational techniques are used to model Same computational techniques are used to model active sites of biological molecules in rational drug active sites of biological molecules in rational drug design.design.• Computations involve hundreds of electrons and Computations involve hundreds of electrons and dozens of atoms: 100’s of CPU hours on 8–32 dozens of atoms: 100’s of CPU hours on 8–32 processors of a supercomputer.processors of a supercomputer.
Molecular Dynamics simulation of the role of water in Molecular Dynamics simulation of the role of water in protein foldingprotein folding
Dr. Paul M. Alsing (AHPCC); Prof. Evangelos Coutsias (Mathematics & Statistics);
Prof. Jack McIver (Physics and Astronomy)
Computational GenomicsComputational Genomics
Systems design and management Storage and manipulation of large microarray and patient datasets Database/annotation design Firewall to protect patient privacy Customized hierarchical mass storage system
Visualization Mathematical and computational analysis
Molecular classification: clustering and neighborhood analysis Identification of genetic correlations in microarray data Collaboration between biologists, medical scientists,
mathematicians, computational scientists will be essential
Computer Science ResearchComputer Science Research
Parallel Algorithms and Numerical Mathematics (D.A. Bader, P. Bennett, P. Alsing, B. Minhas)
Condor Flocking and Turing Cluster — High Throughput Computing (Z. Chen, B.T. Smith, X. Wang, M. Livny, C.D. Maestas)
Scalable Systems Lab (A.B. Maccabe)
Research Clusters: Black Bear, Vista Azul, Roadrunner (R. Ballance, P. Kovatch, J.R. Barnes, C. Maestas) — Programming Paradigms for SMP Architectures; Code Development and Optimization; Cluster Management
ActivitiesActivitiesResearch
Providing, Developing and Implementing Services Computing and visualization Distributed computing scheduling Collaborative interactive environments for researchers and training
Education and Outreach Graduate-level certificate program for students and professionals at the federal labs Native American education and training Hawaiian schools NCSA activities—educational toolkits
Training in High Performance Computing and Applications Regional industry users Federal lab users Students and faculty—local and national
Image ProcessingComputational MechanicsComputational Physics
High Performance ComputingVisualizationModeling and Simulation
Computational Chemistry
Computational Biology
R&D ProjectsR&D Projects
ProjectProject
Flatland
SMP Programming
Portals, NGIO
Access Grid Tools
CoMeT
Maui Scheduler
AreaArea
Visualization
Clusters
Networking
Collaboration
Computational Modeling
Cluster Management
Production SystemsProduction Systems
CondorCondor Distributed Workstations Remote Job Submission and Management
RoadrunnerRoadrunner Alliance Shared Computational Resource
Production Linux Cluster from Alta Technology Corporation 64 Nodes, 128 Processors, Myrinet Networking
Research SystemsResearch Systems
Black Bear Black Bear Linux Cluster Provided by VA Linux Systems
16 Nodes, 32 Processors, Myrinet Network
Vista AzulVista Azul Hybrid IBM Linux/SP with in situ Graphics
Linux: 8 Nodes, 32 Processors, Graphics-Enabled SP: 8 Nodes, 32 Processors 360 GB Storage, Shared Graphics Framebuffer