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General Information
Computing Power for Scientific Discovery
The Brookhaven Computational Science Center (CSC) brings together researchers in biology, chemistry, physics and medicine with applied mathematicians and computer scientists to take advantage of the new opportunities for scientific discovery made possible by modern computers. To achieve research goals in these areas, the center has a close alliance with applied mathematicians and computer scientists at Stony Brook University and Columbia University.
At the CSC, computer clusters running the Linux operating system – typically containing 100 to 200 processors – are currently available for performing scientific calculations for Brookhaven researchers and their collaborators.
New York Blue Supercomputer
Supported by a $26-million grant from New York State, Brookhaven Lab and Stony Brook University have acquired an IBM Blue Gene/L and Blue Gene/P. Together known as New York Blue, the Blue Gene/L supercomputer has an 18-rack configuration that links together 36,864 processors for a total of 100-teraflops performance, or 100 trillion calculations per second, about 10,000 times as fast as a personal computer. The Blue Gene/P has 2 racks for a total of close to 28-teraflops peak performance and can run threaded codes.
New York Blue is the centerpiece for the New York Center for Computational Sciences, which fosters research collaborations among research institutions, universities and companies throughout New York State. Brookhaven Lab is among the academic and industrial users of the facility that perform research in a wide variety of sciences, including biology, medicine, materials science, nanoscience, renewable energy, finance and technology.
Blue Gene/Q
Additionally, Brookhaven Lab has acquired two Blue Gene/Q research supercomputers: (1) a 1-rack IBM Blue Gene/Q for general purpose research that boasts 16 cores per compute node, links together 16384 processors, runs threaded code, has total peak performance of 200 teraflop, and placed fifth on the June 2012 Graph 500 benchmark list; and (2) a 2-rack IBM Blue Gene/Q for use by the BNL Riken Research Center.
Further details about the first three machines and instructions on obtaining an account.
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MAY
22
Wednesday
Computational Science Center Seminar
"Computational Design of Bottom-Up Organic Nanoelectronics with Controlled Properties"
Presented by Vincent Meunier, Rensselaer Polytechnic Institute
1 pm, Biosciences Seminar Room, Bldg. 463
Wednesday, May 22, 2013, 1:00 pm
Hosted by: Robert Harrison
The recent progress made in devising chemical methods for the synthesis of defect-free one-dimensional and two-dimensional organic nanosystems with reproducible properties has prompted an enormous interest in developing a quantitative understanding of the assembly process and the resulting intrinsic properties of the structures ad they interact with their environment. In this presentation, I will review a number of examples where theoretical nanoscience and computational sciences can be used to account for experimental findings and to predict emergent properties in a range of systems. Spin-depending electronic transport, thermoelectricity, heterostructures, chemical doping, effects of substrate, will be discussed and placed in the perspective of the general objective of designing materials with tailored properties. In each case, success and failure of atomistic theories, ranging from self-consistent tight-binding, density functional theory, and many-body perturbation theory, will be discussed within the context of current developments in their respective fields.
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JUN
13
Thursday
Computational Science Center Seminar
"MULTISCALE SCIENCE FOR TUNING INTERFACES AT NANOSCALE"
Presented by Predrag S. Krstić, Universtity of Tennessee, Knoxville, TN
2 pm, Biosciences Seminar Room, Bldg. 463
Thursday, June 13, 2013, 2:00 pm
Hosted by: Robert J. Harrison
Plasma-Material Interface (PMI) mixes materials of the two worlds, creating a dynamical surface which is one of the most challenging areas of multidisciplinary science, with many fundamental processes and synergies. The traditional trial-and-error approach to developing first-wall material and component solutions for current and future fusion devices is becoming prohibitively costly because of the increasing device size, curved toroidal geometry, access restrictions, and complex programmatic priorities. The experimentally validated atomistic theory and computation for studying the dynamics of the creation and evolution of the PMI under irradiation by heavy particles (atoms, molecules) at carbon, lithiated carbon and tungsten, as well as the emerging elastic and inelastic processes, in particular retention and sputtering chemistry will be presented. The National Institute of Health research initiatives over the past ten years resulted in the reduction of the human DNA sequencing cost by more than 100,000 times, reflecting the highest rate of progress in history of science. This research still requires development of fast, label-free and cheaper technologies, which can be massively produced and used. Particularly interesting is the prospect of the so-called physics-based third-generation methods, since they are intrinsically fast and can operate on a single DNA OR protein polymer. Multiscale theory and computation, with predictive powers for localization, control, detection and recognition of biomolecules in nanofluidic environment will be presented. Predrag Krstic is senior research scientist of Joint institute of Computational Sciences and adjunct professor of physics at Department of Physics and Astronomy of University of Tennessee, founder of TheoretiK Consulting, till recently senior staff scientists at Oak Ridge National Laboratory. Dr. Krstić completed his PhD degree at City College of C.U.N.Y on the multiphoton theory,
