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Supercomputing for Nanoscience Yang Wang Pittsburgh Supercomputing Center 2006 SciTech Festival

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What is Supercomputer? The type of fastest and most powerful computers available to us Designed for massive mathematical calculations Necessary for science and engineering applications

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Calculation Speed of a Computer The calculation speed is measured by the number of Floating-point Operations per Second (FLOPS) – Floating-point is the way that a real number is represented in terms of bits (“0”s and “1”s) in computer – Typically, a single precision real number is represented by 32 bytes, and a double precision real number is represented by 64 bytes 1 FLOPS = 1 arithmetic operation (+, −, ×, or ÷) per second

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How Fast is “Fast”? Human ~ 0.001 FLOPS Pocket Calculator ~ 10 FLOPS Typical home PC ~ few billions FLOPS CRAY-1 in 1976 ~ 136 millions FLOPS CRAY Y-MP in 1988 ~ 2.7 billions FLOPS

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Supercomputing for Today We are in the era of Teraflop (1 trillion floating-point operations per second) computing CRAY XT3 at PSC in July 2005 ~ 10 Teraflops IBM BlueGene/L (with 131,072 PowerPC 440 CPUs) at LLNL in November, 2005 ~ 280.6 Teraflops An interesting comparison with game consoles (whose graphical processors are specially designed for rapid graphical image processing): Sony PlayStation 3 in 2006 ~ 2 Teraflops Microsoft Xbox 360 in Nov. 22, 2005 ~ 1 Teraflop

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“million”, “billion”, and “trillion” Match the quantity… 602,000,000,000,000,000,000,000 (602 billion trillion) 10,000,000,000,000 to 100,000,000,000,000 (10-100 trillion) 1,000,000,000,000 (one trillion) 6,446,131,400 (6.446 billion) 196,939,900 (197 million) 2,358,695 (2.4 million) …with the item Molecules in a mole (18g) of water Cells in the human body Stars in the Milky Way Population of the Earth Surface area of the earth (in square miles) Population of Pittsburgh Metropolitan Area Credit: Laura F. McGinnis, Pittsburgh Supercomputing Center

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Supercomputer Peak Speed 1 Teraflop

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Top-10 List of Supercomputers http://www.top500.org RankSiteComputer 1DOE/NNSA/LLNL, US BlueGene/L – 131,072 CPUs, 280.60 TFLOPS, $290M, IBM 2IBM Thomas J. Watson Research Center, USBGW – 40960 CPUs, 91.29 TFLOPS, IBM 3DOE/NNSA/LLNL, USASC Purple – 12,208 CPUs, 75.76 TFLOPS, IBM 4NASA/Ames Research Center/NAS, USColumbia – 10,160 CPUs, 51.87 TFLOPS, $50M, SGI 5 Commissariat a l'Energie Atomique (CEA) France Tera-10 – 8,704 CPUs, 42.90 TFLOPS, Bull SA 6Sandia National Laboratories, USThunderbird – 9,024 CPUs, 38.27 TFLOPS, $90M, Dell 7 GSIC Center, Tokyo Institute of Technology, Japan TSUBAME –10,368 CPUs, 38.18 TFLOPS, NEC/Sun 8Forschungszentrum Juelich (FZJ), GermanyJUBL – 16,384 CPUs, 37.33 TFLOPS, IBM 9Sandia National Laboratories, USRed Storm – 10,880 CPUs, 36.19 TFLOPS, Cray 10The Earth Simulator Center, Japan Earth-Simulator – 5,120 CPUs, 35.86 TFLOPS, $250M, NEC

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How Much Power is Needed? A household light bulb – 40 ~ 100 Watts Xbox 360 – 160 Watts A typical CPU – 60 ~ 100 Watts Human brain – 20 Watts Human body – 100 Watts IBM BlueGene/L at LLNL – 1.2 MegaWatts (~ lighting 3000 family houses)

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Why Do We Need Supercomputers? Aircraft design Automobile design Drug discovery Weather forecast Study of earth quakes Special effects in movies Much needed in many research areas in physics, chemistry, astronomy, materials science, biology, economics, etc.

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What Makes Supercomputer Super Fast Parallel Computing: make multiple CPUs working together to solve one problem

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How to Get a Job Done Fast? Goal: move 64 bowling balls from one place to another One child: 2 minutes per ball = 2 hours and 8 minutes = 1 hours and 4 minutes One adult: 1 minute per ball

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Parallel Do the Job in Parallel 16 children = 4 minutes! 64 children = 1 minute!

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Supercomputers in Pittsburgh TCS (LeMieux), 6.0 TeraFLOPS 3000 Processors (1-GHz Alpha EV68) 4GB memory per node with 4 processors share the memory CRAY XT3 (BigBen), 10 TeraFLOPS 2068 Processors (2.4 GHz AMD Opteron ) 1 GB memory per processor http://www.psc.edu

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Supercomputers for the Near Future Petaflop (quadrillion floating-point operations per second) computing Fujitsu in 2010 ~ 3 Petaflop IBM BlueGene/P in 2007 ~ 1 Petaflop After Petaflop: Exaflop (quintillion floating-point operations per second)

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Early Nanotechnology Lycurgus cup (4th century AD) The Lycurgus Cup is made of glass. It is Roman and dates to the fourth century AD. The Cup is surrounded by a frieze showing the myth of King Lycurgus. It belongs to a type of Roman glass called cage cups. One of the very unusual features of the Cup is its color. When viewed in reflected light, for example in daylight, it appears green. However, when a light is shone into the cup and transmitted through the glass, it appears red. Only a handful of ancient glasses showing this effect are known, all of them Roman. This unusual feature is the effect of gold and silver nanoparticles in the glass

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Size Matters Radius of a Hydrogen atom ~ 0.5 Å = 0.5 × 10 −10 meter = 0.05 nm Individual Hair on Albert’s head 100,000 nm

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What is Nano? Nano means one billionth 10 −9 = 0.000000001 One nanometer = 0.000000001 meter Galactic Scale “Macro” Scale “Micro ” Scale “Nano ” Scale Atomic Scale Subatomic Scale ? ? 10 20 m 10 10 m 10 1 m 10 −6 m 10 −9 m 10 −15 m 10 −10 m

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Nanometer Scale Water (H 2 0) 1 nm

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Small Size ( 1 nm ~ 100 nm ) Can Make Big Difference Size and surface area effects While fundamental materials properties remain the same, size, shape and large surface area alter some behaviors, e.g., work function, solubility, chemical potential, contaminate sorption Critical size and characteristic length scale Interesting or unusual properties because the size of the system approaches some critical length (includes quantum effects). Many characteristics of material may have normal or nearly normal behavior Non-extensive properties Nano-sized particles are not large enough to have extensive properties, and become effectively polymorphs of “bulk” materials and statistical homogeneity may not be valid. Energy / (h 2 /8ml 2 ) n = 5 25 n = 4 16 n = 1 1 n = 2 4 n = 3 9 0

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Nanotechnology and Applications Super fast/small computers High density data storage Super strong materials Super slippery materials Tissue engineering Smart drug delivery Sensors Filters and membranes Adhesives, sealants, coatings, etc.

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What is matter made of ? “Building Block”: Atom “Glue” or the bonding “material”: Electron Physical properties of matter, such as whether it is metal or non-metal, magnetic or non-magnetic, its mechanical strength, and so on, are determined by the behavior of the electrons (electronic states).

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Materials Science: Nanomaterials Carbon Nanotube Quantum Dot Buckyball Fullerene C 60 1nm = 10 −9 m = 10Å, about 4 to 5 bonded atoms long

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Quantum Mechanical Solution of Materials Science Problems Electron:Nucleus: Density Functional Theory Many-electron problemOne-electron problem electron-electron interaction electron-nucleus interaction many-electron Schrödinger equation non-interacting electrons move in an effective potential: V eff [ ] one-electron Schrödinger equation

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What to Expect from the Electronic Structure Calculation Electron distribution – Bonding, charge density, etc. Magnetic properties – Ferromagnetic, anti-ferromagnetic, nonmagnetic, magneto-anisotropy, etc. Energetics – Phase stability, crystal structure, etc. Electronics – Conductivity, spintronics, magneto-electronic coupling, etc.

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Fe nanoparticle (~ 5nm, 4,409 atoms) embedded in B2-FeAl compound. Total simulation size: 16,000 atoms BCC Fe nanoparticle B2-FeAl compound

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Science of Disk Drives

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Direct Quantum Mechanical Simulation of Magnetic Nanocomposites on CRAY XT3 The locally self-consistent multiple scattering (LSMS) method (a Gordon-Bell Prize winner) Fe 0.5 Pt 0.5 random alloy L1 0 -FePt nanoparticle Ab initio calculation to determine the electronic and magnetic properties of ferromagnetic nano- structures: spherical L1 0 -FePt nanoparticle (3.86 nm in diameter) embedded in FePt random alloy. Total simulation size: 14,400 atoms. ●There forms a screening region (~ 4 Å) below the surface of the nanoparticle that screens out the effect of the external random alloy from influencing the interior region ●The Fe (red balls) and Pt (silver balls) atoms in the interior region have the same electronic and magnetic properties as in the L1 0 -FePt crystal The electronic and magnetic structure of the L1 0 -FePt nanoparticle (a nano-structured material with potential applications in high density data storage: 1 particle/bit) ●A linear scaling ab initio electronic structure calculation method based on multiple scattering theory ●Achieves as high as 81% peak performance of CRAY-XT3 ●It requires 1 petaflop machine to perform realistic simulations for nanostructures of ~ 50nm (~ 5,000,000 atoms) in size.

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Supercomputing for Nanomaterials With a Teraflop supercomputer, we can perform electronic structure calculations for nano-materials made of up to 100,000 atoms (~ 10 nm in dimensional size) It requires a Petaflop supercomputer to perform electronic structure calculations for nanoparticles of ~ 50nm (~ 5,000,000 atoms) in size, and other nanomaterials such as nanowire and nanotubes.

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Will supercomputing help to build such nano-robot, a tiny machine for curing cancer in your body?

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