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Qbox: First Principles Molecular Dynamics

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1 Qbox: First Principles Molecular Dynamics
Treats electrons quantum mechanically Treats nuclii classically Developed at LLNL BG Supported provided by IBM Simulated 1,000 Mo atoms with 12,000 electrons Achieves Teraflops sustained. (56.5% of peak). Qbox simulation of the transition from a molecular solid (top) to a quantum liquid (bottom) that is expected to occur in hydrogen under high pressure.

2 ASTRON Blue Gene enables LOFAR to provide higher resolution and sensitivity than any other low-frequency radio telescope Digital techniques provide extreme agility in frequency and pointing Multi-beaming capability allows simultaneous, full-sensitivity observations in widely separated directions High-bandwidth, fiber-optic network handles terabits/second Data buffers provide powerful, multi-steradian look-back capability LOFAR (LOw Frequency ARray) digitizes MHz signals from an array of simple omni-directional antennas and processes the data on a central computer system to emulate a conventional dish antenna STELLA (Supercomputing Technology for Linked Lofar Applications) uses 6144 dual-CPU compute nodes of eServer Blue Gene® providing Tf/sec

3 Ecole Polytechnique Fédérale de Lausanne
The first objective of the "Blue Brain Project" is to create a cellular level, software replica of the Neocortical Column for real-time simulations. Blue Brain will search for new insights into how human beings think and remember, and how specific defects in our circuitry may contribute to autism, schizophrenia and Parkinson's disease. With Blue Brain, research inquiries that used to require several years of laboratory work can now be done in a matter of days, or even minutes.

4 BGW at IBM T.J. Watson Research Center
IBM has a team of life sciences researchers developing Blue Matter – application software used to run simulations of protein dynamics on Blue Gene. They are now running production science experiments on membrane proteins. Experiments that were taking a month or more on a conventional system are now taking a few days on Blue Gene. Omega-3 Fatty acids and cholesterol Lipids critical to cell division and fusion G Protein-Coupled Receptors (GPCR) in a membrane environment

5 HOMME: atmospheric modeling
Moist Held-Suarez test The bottom two mappings are naïve approaches. The red curve is using our implementation. -atmospheric moist processes fundamental component of atmospheric dynamics most uncertain aspect of climate change research Importance of problem moist processes must be included for relevant weather model formation of clouds and the development and fallout of precipitation requires high horizontal and vertical resolution BlueGene/L allows for including models of clouds – requires resolution of 1km – was not feasible before

6 IBM T.J. Watson Research Center

7 IBM Research en el mundo
Beijing Watson Zurich Almaden Estab. 1995 Empleados: 110 Estab. 1956 Empleados: 210 Estab. 1961 Empleados: 1750 Estab. 1986 Empleados: 440 Tokyo The Research Division totals 3060 employees in 8 main sites around the world. IBM'S FIRST RESEARCH LAB. IBM's first research facility, the Watson Scientific Computing Laboratory, opens in a renovated fraternity house near Columbia University in Manhattan. In 1961, IBM moves its research headquarters to the T.J. Watson Research Center in Yorktown Heights, New York. Today, IBM Research operates Laboratories in the United States, Switzerland, Israel, Japan, China and India. FIRST CALIFORNIA RESEARCH LAB. IBM opens its first West Coast lab in San Jose, California - the area that decades later will come to be known as "Silicon Valley." Within four years, the lab begins to make its mark by inventing magnetic storage systems. The T.J. Watson Research Center was founded in Westchester County, New York. Roughly 60% of our divisions employees work at Watson's 2 locations. The Yorktown Heights bldg. is the center for our semiconductor and physical sciences research, as well as of the math department, and is the Division HQ . Just ten miles away, Hawthorne houses most of the Computer Sciences. Watson has about 1746 employees. The Almaden Lab in California was dedicated in 1986 & is our focal point for storage, database, and data-related research. About 436 of our employees work there. Almaden is just a short ride from IBM's development labs in San Jose and Santa Teresa. Our laboratory in Zurich, Switzerland, founded in 1956, has about 205 employees and is noted for its Nobel prizes in 2 areas: superconductivity and scanning tunneling microscopy. It is the focus for our research into communications technology. The token ring communications protocol was invented and developed here--an important innovation and the entree to expanding our business. Recently, Zurich made key contributions to our ATM technology. The Austin Lab, in Texas, was launched in Oct '95 seeking to break new ground in the field of microprocessors - and demonstrate new kinds of interactivity between Research and IBM's development teams. Austin has about 39 employees. Four sites get technical direction from the Research Division: Tokyo, Haifa, China & Delhi. The Tokyo Research Laboratory founded in 1982, now located in Yamato, works in areas of particular relevance to Japan, such as speech recognition, automatic translation, and image technology. TRL has about 178 employees The Haifa Research Group in Israel was formed in About 273 scientists and engineers conduct research into applied mathematics, computer science and engineering. In Sept. '95, IBM officially opened the doors on its new China Research Laboratory in Beijing. The event symbolized IBM's commitment to ushering in a new age of shared technology and partnership for the development of China. China has about 107 employees. 7/22/97 - it was announced that a Solutions Research Centre would be opening in Delhi, India. The official grand opening occurred in Spring of '98. The Solutions Research Centre will focus on weather forecasting, electronic commerce, supply-chain management and distribution, pervasive computing and distance education. As part of its mission the Center will also foster joint research projects with India's top universities and educational institutions. Delhi has about 76 employees. India moved into an additional building on October 15, 1999 and has been renamed India Research Laboratory. Both buildings have a total area of 20,000 square feet and a capacity to house 120 researchers, 10 non-technical staff, and 60 students. The buildings also include a cafeteria, a library, and a small gym. Regular Employee count updated 1/31/04 – info from Tim Geraghty RESMAP-sites.prz 10/13/00 austin.jpg, reslab.tif, crl building 200.jpg, almaden.jpg, haifa2la.tif, trlpict.bmp, zrllab.tif, india 2000.jpg Austin Haifa Delhi Estab. 1982 Empleados: 180 Estab. 1995 Empleados: 40 Estab. 1972 Empleados: 270 Estab. 1998 Empleados: 80

8 Historia de Innovaciones
1944 Mark I IBM's first large-scale calculating computer (in cooperation with Harvard University), the Automatic Sequence Controlled Calculator, or Mark I, is the first machine to execute long computations automatically. More than 50 feet long, eight feet high, and weighing almost five tons, the Mark I used electromechanical relays to solve addition problems in less than a second 1948 SSEC 1956 RAMAC 305 The first magnetic hard disk for data storage revolutionizes computing. Developed in San Jose, Calif., the 305 Random Access Method of Accounting and Control (RAMAC) permits random access to any of 5 million bytes of data stored on both sides of 50 two-foot-diameter disks. The magnetic hard disk is adopted throughout the industry. 1957 FORTRAN A group of scientists at the Watson Scientific Computing Laboratory design a computer language called FORTRAN (FORmula TRANslation). Based on algebra, plus grammar and syntax rules, it becomes the most widely used computer language for technical work. 1966 One-transistor memory cell One-transistor memory cells store each single bit of information as an electrical charge in an electronic circuit. These memory cells, or DRAM (Dynamic Random Access Memory) cells, permit major increases in memory density. This technology is adopted throughout the industry and still is in widespread use today. Pictured is the inventor, Robert H. Dennard. 1967 Fractals IBM researcher Benoit Mandelbrot publishes a paper in Science magazine introducing fractal geometry -- the concept that seemingly irregular shapes can have identical structure at all scales. Fractal geometry makes it possible to describe mathematically the kinds of irregularities existing in nature. Fractals later make a great impact on engineering, chemical engineering, metallurgy, mathematics, art and health sciences. Pictured here is a fractal representation of a mathematical object called a Mandelbrot set. 1971 Speech recognition IBM's first operational application of speech recognition enables engineers servicing equipment to talk to and receive spoken answers from a computer that can recognize about 5,000 words. Today, IBM's ViaVoice voice recognition technology has a vocabulary of 64,000 words. 1973 "Winchester" disk The IBM 3340 disk storage unit, known by its internal project name, "Winchester," becomes the industry standard for the next decade. The 3340 features a smaller, lighter read/write head and a ski-like design that enables the head to ride closer to the disk surface on an air of film 18 millionths of an inch thick. The 3340 doubles the information density of IBM disks to nearly 1.7 million bits per square inch. 1979 "Thin film" heads Instead of using hand-wound wire structures as coils for inductive elements, IBM researchers substitute patterns of light. This leads to higher-performance recording heads at reduced cost and establishes IBM's leadership in "areal density" -- storing the most data in the least space. The end result is higher-capacity and higher-performance disk drives. 1973, 1986 & 1987 Nobel Prizes 1973: experimental discoveries re: tunneling phenomena in semiconductors and superconductors; 1986: nobel in physics for design of scanning tunneling microscope; in 1987: nobels for their discovery of superconductivity in ceramic materials. See next page 1980 RISC architecture Reduced Instruction Set Computer (RISC) architecture, developed by John Cocke, pictured here, greatly boosts computer speed by using simplified machine instructions for frequently used functions. The instruction set etched into logic circuits is reduced to basic, often-used commands that can be executed in a single machine cycle. RISC architecture is adopted into PowerPC computers, AS/400 and RS/6000 servers and other products. It is the basis of most workstations in use today and is widely viewed as the computing architecture of the future. 1993 Scalable parallel systems IBM pioneers the technology of joining together multiple computer processors and breaking down complex, data-intensive jobs to speed their completion. Deep Blue, the chess-playing computer that defeated World Chess Champion Garry Kasparov, uses this technology. It also is used in weather prediction, oil exploration and manufacturing design. 1994 Silicon germanium chips IBM adds germanium to silicon chips, forming the basis of low-cost, high-speed transistors that are used in a new generation of wireless consumer products. Silicon germanium chips, pictured here, create significant performance improvements in high-frequency circuit operations and are adopted into products such as Global Positioning Satellite receivers and automobile collision warning systems. 1997 CMOS 7S (Complementary Metal Oxide Semiconductor) This technology is the first to use copper, instead of aluminum, to create circuitry on silicon wafers, permitting a dramatic increase in processing speed. CMOS 7S allows circuitry on a memory chip to be built to dimensions of 0.20 microns, 500 times thinner than a human hair. CMOS 7S can pack between 150 million and 200 million transistors on a single chip.\ Silicon-on-insulator (SOI) 1998 SOI - Silicon-on-Insulator - 8/3/98 - IBM announced it has perfected a process for building high-speed transistors that can be used to deliver higher performance microchips for servers and mainframes, as well as more power-efficient chips for battery-operated handheld devices. This technology, called "silicon-on-insulator" (SOI), represents a fundamental advance in the way chips are built. /9/98 - IBM unveiled the world's smallest and lightest disk drive -- a potential boon to the digital camera market and to other consumer electronics devices that are increasingly demanding greater capacity for data storage. The drive can hold up to 340 megabytes of data, enough to hold about page novels. The Microdrive can also store the equivalent of more than 200 floppy disks. Nanotube transistor – IBM has built the world’s first array of transistors that measure as small as 10 atoms across and are 500 times smaller than silicon-based transistors. The breakthrough is a new batch process for forming large numbers of nanotube transistors. \ Zurich/Switzerland, June 11, Using an innovative nanotechnology, IBM scientists have demonstrated a data storage density of a trillion bits per square inch times higher than the densest magnetic storage available today. IBM achieved this remarkable density -- enough to store 25 million printed textbook pages on a surface the size of a postage stamp -- in a research project code-named "Millipede". Scanning tunneling microscope image of a 12 nanometer x 17 nanometer "molecule cascade" logic circuit made from carbon monoxide molecules on a copper surface. The circuit is a "three-input sorter" that calculates the logical AND of the three inputs, the logical OR of the three inputs and the logical MAJORITY of the three inputs. It is composed of three AND gates, three OR gates, six FANOUTS, three CROSSOVERS and the "wiring" to connect all of them. It is 260,000 times more compact than today's CMOS 9s circuitry. If Moore's law were to continue unabated, it would take more than 40 years for current silicon technology to shrink to the dimensions of the molecule cascade circuit. It is the first example of circuitry where everything necessary to compute an arbirtrary logic function is implemented at the nanometer length scale. Published in Science Magazine in 2002.


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