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Supercomputing for Nanoscience

Supercomputing for Nanoscience. Yang Wang Pittsburgh Supercomputing Center. 2006 SciTech Festival. 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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Supercomputing for Nanoscience

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  1. Supercomputing for Nanoscience Yang Wang Pittsburgh Supercomputing Center 2006 SciTech Festival

  2. 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

  3. 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

  4. 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

  5. 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

  6. 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 “million”, “billion”, and “trillion” Credit: Laura F. McGinnis, Pittsburgh Supercomputing Center

  7. Supercomputer Peak Speed 1 Teraflop

  8. Top-10 List of Supercomputers http://www.top500.org

  9. 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)

  10. 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.

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

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

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

  14. Supercomputers in Pittsburgh http://www.psc.edu • 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

  15. 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)

  16. 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

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

  18. Subatomic Scale ? ? Galactic Scale “Micro”Scale Atomic Scale “Nano”Scale “Macro” Scale 1020m 10−6m 1010m 101m 10−9m 10−15m 10−10m What is Nano? • Nano means one billionth 10−9 = 0.000000001 • One nanometer = 0.000000001 meter

  19. 1 nm Water (H20) Nanometer Scale

  20. 25 n = 5 16 n = 4 Energy / (h2/8ml2) 9 n = 3 4 n = 2 1 n = 1 0 Small Size (1 nm ~ 100 nm) Can Make Big Difference • Size and surface area effectsWhile 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 scaleInteresting or unusual properties because the size of the system approaches some critical length (includesquantum effects). Many characteristics of material may have normal or nearly normal behavior • Non-extensive propertiesNano-sized particles are not large enough to have extensive properties, and become effectively polymorphs of “bulk” materials and statistical homogeneity may not be valid.

  21. 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.

  22. “Building Block”: Atom “Glue” or the bonding “material”:Electron What is matter made of ? 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).

  23. Buckyball Fullerene C60 Quantum Dot Carbon Nanotube Materials Science: Nanomaterials 1nm = 10−9m = 10Å, about 4 to 5 bonded atoms long

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

  25. 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.

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

  27. Science of Disk Drives

  28. Fe0.5Pt0.5 random alloy L10-FePt nanoparticle Direct Quantum Mechanical Simulation of Magnetic Nanocomposites on CRAY XT3 Ab initio calculation to determine the electronic and magnetic properties of ferromagnetic nano-structures: spherical L10-FePt nanoparticle (3.86 nm in diameter) embedded in FePt random alloy. Total simulation size: 14,400 atoms. The electronic and magnetic structure of the L10-FePt nanoparticle (a nano-structured material with potential applications in high density data storage: 1 particle/bit) • 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 L10-FePt crystal The locally self-consistent multiple scattering (LSMS) method (a Gordon-Bell Prize winner) • 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.

  29. 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.

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

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