computing in the physical sciences
TRANSCRIPT
Feb. 19, 2005 W. Bauer 1
Introduction History Utilization Physics Bio Chem Grid Teaching Future Introduction
History of physics & computing Use of computers in the physical
sciences Examples from physics Computers at the interface of
biology, chemistry, and physics Use of the Internet for computing Teaching with the Computer “The Road Ahead”
History of physics & computingUse of computers in the physicalsciencesExamples from physicsComputers at the interface ofbiology, chemistry and physicsUse of the Internet for computing
“The Road Ahead”Teaching with the Computer
Wolfgang BauerDepartment of Physics and Astronomy
Michigan State University
Computing in thePhysical Sciences
Feb. 19, 2005 W. Bauer 2
Introduction History Utilization Physics Bio Chem Grid Teaching Future
Complexity in Many-Body Systems
Mesoscopic Systems: Computersbecome essential
2 !
Np
! 102!10
5
logC
Introduction
Feb. 19, 2005 W. Bauer 3
Introduction History Utilization Physics Bio Chem Grid Teaching Future
(very abbreviated) History of Physics
1700s1700s: Newton invents calculusto describe mechanics
1800s: Faraday et al. studyelectricity&magnetism in experiments
1900s: Theoreticalphysics (Planck,Einstein) exploresthe quantum world
2000s: Computational physics emergesas third branch of physics (von Neumann)
History
time
Feb. 19, 2005 W. Bauer 4
Introduction History Utilization Physics Bio Chem Grid Teaching Future
History of Computers (Moore’s Law)History
Computer speed doubles every 18 months (Moore’s Law) Data storage doubles every 12 months Network speed doubles every 9 months Improvement 1988 to 2005
(length of my MSU tenure)• Computers: x 2,500• Storage: x 130,000• Networks: x 6,600,000
Physics limits not to bereached for another decadeor more Moore’s Law vs. storage improvements vs. optical
improvements. Graph from Scientific American (Jan-2001) by Cleo Vilett, source Vined, Khoslan,Kleiner, Caufield and Perkins.
Feb. 19, 2005 W. Bauer 5
Introduction History Utilization Physics Bio Chem Grid Teaching Future
History of Computers (Speed Record)History
Earth Simulator
BlueGene
ASCI White
ASCI Red
Feb. 19, 2005 W. Bauer 6
Introduction History Utilization Physics Bio Chem Grid Teaching Future
History of ComputersHistory
1946: ENIAC 1947: Transistor (Bardeen,Brattain, Shockley)
2000: 100 milliontransistors in each PC chip
1989: WWW, Berners-Lee, CERN 2004: BlueGene
Driven by demand from andinventions by physical scientists!
Feb. 19, 2005 W. Bauer 7
Introduction History Utilization Physics Bio Chem Grid Teaching Future
Use of Computers:
Utilization
Email & Office SoftwareFor all of us: significant fraction of our workday
Feb. 19, 2005 W. Bauer 8
Introduction History Utilization Physics Bio Chem Grid Teaching Future
Use of Computers: Programming
Utilization
Languages: FORTRAN C(++) Java
Feb. 19, 2005 W. Bauer 9
Introduction History Utilization Physics Bio Chem Grid Teaching Future
Use of Computers: Symbolic Manipulation
Utilization
Programs: Mathematica Maple MathLab
Real MathematicsResearch:e.g. Kepler Conjecture
Feb. 19, 2005 W. Bauer 10
Introduction History Utilization Physics Bio Chem Grid Teaching Future
Use of Computers: Data Collection
Utilization
Programs: Mathematica Maple MathLab
Real MathematicsResearch:e.g. Kepler Conjecture
Feb. 19, 2005 W. Bauer 11
Introduction History Utilization Physics Bio Chem Grid Teaching Future
Use of Computers: Visualization
Type IA supernova explosion(BIG SPLASH)
Fusion Stellarator
Acceleratordesign
Atmospheric models
Multi-scale
model ofHIV
Materials: Quantum Corral
Collection: D. Dean, ORNL
Utilization
Nuclear Physics: STAR event (G.D. Westfall)
⇒ Insight
Feb. 19, 2005 W. Bauer 12
Introduction History Utilization Physics Bio Chem Grid Teaching Future
Use of Computers: Enabling Science
Utilization
Three high-tech buzzwords:
relies on advances in
Progress in
And both are dependent on
Feb. 19, 2005 W. Bauer 13
Introduction History Utilization Physics Bio Chem Grid Teaching Future
Computational Nano-Science
Prediction of materials’ structuresand properties
Ab initio calculations of quantumforces between atoms
Density functional theory
Physics
Example 1: Carbon pea-podmemory• U.S. Patent 6,473,351
Example 2: Time dependenceof buckyball fusion
Calculations done with EarthSimulator
David Tomanek, MSU-PA
Feb. 19, 2005 W. Bauer 14
Introduction History Utilization Physics Bio Chem Grid Teaching Future
Computational Nuclear Physics
Big questions:• How are the heaviest elements
made in the universe?• What is the equation of state of
nuclear matter? Experimental Facilities
• NSCL, (future) RIA Computational
Tools• Transport
Theory• Reaction
Networks
Physics
Feb. 19, 2005 W. Bauer 15
Introduction History Utilization Physics Bio Chem Grid Teaching Future
Computational Astrophysics Astrophysics has to answer questions
without any chance of doingexperiments
Running computer simulations andcomparing their output to staticobservations is only path to progress
Physics
E. Brown, with Flash Center, Chicago
Feb. 19, 2005 W. Bauer 16
Introduction History Utilization Physics Bio Chem Grid Teaching Future
Example: Cholera protein• Vibrio cholerae• acts like a piston to push out cholera toxin• calculations predict structure
Computational Biochemistry
Protein folding• 3d structure from genetic code
sequence• Constrained molecular dynamics
calculations
Bio Chem
88 (3 GHz) processors 200 Gflop/sWedemeyer, Feig
ActiveActivesite:site:
Calculationprediction: knockout this residue andneutralize poison
Feb. 19, 2005 W. Bauer 17
Introduction History Utilization Physics Bio Chem Grid Teaching Future
H
N
O
O
Imine Peroxide
•LBSW: P. Ling, A.I. Boldyrev, J. Simons, and C.A. Wight, J. Am. Chem. Soc. 120, 12327 (1998).•LGDS: S.L. Laursen, J.E. Grace Jr., R.L. DeKock, and S.A. Spronk, J. Am. Chem. Soc. 120, 12327 (1998).
1485.5not observedν2 (HNO bend)
3165.53287.7ν1 (NH stretch)
Exp.:LGDSExp: LBSWFundamental Frequency
1054.5843.2ν4 (OO stretch)
1092.31381.6ν3 (NO stretch)
764.0790.7ν6 (torsion)
not observed670.1ν5 (NOO bend)
1499149415091492
3188318831983189
CCSDT-3(Q f)CCSD(TQ f)CR-CCSD(T)CCSD(T)
1071104710781042
1126112311161147
757757777764
650650653650
Computational Quantum Chemistry Coupled Cluster Methods
• Inclusion of many-particle correlation effects• Highly successful in quantum chemistry• Now also ported to nuclear physics• Extremely predictive
• Example: HNOO controversy - CC methods determined whichexperiment was right!
Bio Chem
P. Piecuch et al.
Feb. 19, 2005 W. Bauer 18
Introduction History Utilization Physics Bio Chem Grid Teaching Future
Digital Evolution “Computer Viruses” Self-replicating pieces of code Random mutation Competition for space on hard drive
according to fitness criteria Many orders of magnitude faster
than watching E-coli bacteria growand divide
Bio Chem
timedi
stan
ce to
ance
stor
Richard Lenski, Charles Ofria, et al.
DigitalorganismsSOLVEcomputationalproblems.
Feb. 19, 2005 W. Bauer 19
Introduction History Utilization Physics Bio Chem Grid Teaching Future
Computing with the Internet: SETI
Grid
> 1000 CPU years/day !
~60 TeraFLOP/s
Feb. 19, 2005 W. Bauer 20
Introduction History Utilization Physics Bio Chem Grid Teaching Future
Large Hadron Collider@ CERN (>2008)
Computing for Data Reduction
Grid
ATLAS
Data storage and offline analysisATLAS: ~10 ~10 PetaByte/yearPetaByte/year (~100,000 PC hard drives of 100 GB)
Data rate: 40 MHz, 40 TB/sLevel 1 - Special hardware 75 kHz, 75 GB/sLevel 2 - embedded processors 5 kHz, 5 GB/sLevel 3 - dedicated PCs 100 Hz, 100 MB/s
Feb. 19, 2005 W. Bauer 21
Introduction History Utilization Physics Bio Chem Grid Teaching Future Grid
105
104
103
102
Even
t Rat
e (H
z)
High Level-1 Trigger(1 MHz)
High No. ChannelsHigh Bandwidth(500 Gbit/s)
High Data Archive(PetaByte)
LHCB
KLOE HERA-B TeV II
CDF/D0H1
ZEUS
UA1 NA49ALICE
Event Size (bytes)104 105 106
ATLASCMS
106
107
Parts from:Hans HoffmanDOE/NSF Review, Nov 00
Data Streams for Different Experiments
STAR
Data Rates forHigh EnergyPhysicsExperiments PHENIX
FutureCurrentMSU
Feb. 19, 2005 W. Bauer 22
Introduction History Utilization Physics Bio Chem Grid Teaching Future
Computing with the Internet: Grid
Grid
Tier0/1 facilityTier2 facility
10 Gbps link2.5 Gbps link622 Mbps linkOther link
Tier3 facility
InternationalVirtual GridLaboratory Graphic: Shawn McKee
Feb. 19, 2005 W. Bauer 23
Introduction History Utilization Physics Bio Chem Grid Teaching Future
Computers in Teaching Core Business of Any University:
Information Technology has changed the way thatknowledge/information is created in the physical sciences
Information Technology is changing the way thatknowledge/information is delivered in the 21st century• Current virtual university delivery models have not even begun to
scratch the surface of what is possible with the availability of essentiallyinfinite bandwidth!
• Adaptive, immersive, customized learning environments!• Brick&Mortar advantages will go away!
We cannot afford to outsource the management ofInformation Technology to commercial entities!
Teaching
Creation, Application, andDissemination of KnowledgeInformation
Feb. 19, 2005 W. Bauer 24
Introduction History Utilization Physics Bio Chem Grid Teaching Future
Computers in Teaching: LON-CAPA Research: artificial intelligence,
databases, expert systems, geneticalgorithms, self-organization
Content sharing across the net Customized content delivery for
individual students Seamless internationalization ~20 US universities in collaboration MSU leadership (NSF ITR)
Teaching
Library of >105 reusable resources(web page, movie, applet, graphic, …)World-wide LON-CAPA use
LINUX,Apache, GNUpublic license
# of
MS
U s
tude
nts
G. Kortemeyer et al.
Feb. 19, 2005 W. Bauer 25
Introduction History Utilization Physics Bio Chem Grid Teaching Future
Predictions Predictions are hard …
• “Prediction is very difficult, especially about the future”(Niels Bohr)
But still useful …• Predictions are like Austrian train schedules. Austrian trains are always
late. So why do the Austrians bother to print train schedules? How elsewould they know by how much their trains are late?(Viktor Weisskopf, paraphrased)
So here we go …• Moore’s Law will continue for at least another 2 decades• Network bandwidth will become infinitesimally cheap and eventually
(~2 decades) saturate the human input bandwidth• Caution 1: “Software is a gas” (Nathan Myhrvold)• Caution 2: Growth in content will only be linear, not exponential
Future
Feb. 19, 2005 W. Bauer 26
Introduction History Utilization Physics Bio Chem Grid Teaching Future
Future of Computing: Quantum Computer
Conventional computer:• N processors can process N
instructions simultaneously Quantum computer:
• N processors can process 2N
instructions simultaneously Example:
• N = 16: 216 = 65,536• N = 32: 232 = 4,294,967,296
Future collaboration potentialbetween PA, Math, CSE
Future
Proposed 16-bit quantumcomputer design: electronson liquid helium(M. Dykman et al.)
Feb. 19, 2005 W. Bauer 27
Introduction History Utilization Physics Bio Chem Grid Teaching Future
Summary
Physical science has provided technologicalinnovation to advance computer science and willcontinue to do so
Computers have enabled a third branch of physicalscience (besides theory and experiment)
Physical scientists at MSU are among the biggestusers of computing resources, and manycomputational physical scientists are world-leaders
Future collaborations between physical andcomputer scientist are possible and desirable, inparticular in the fields of quantum computing, datacollection and reduction, and use of computers inteaching