Claudio Rebbi - US grants

This award is for the acquisition of networking equipment required for more effective utilization of an existing Connection Machine CM-2. There are a number of research projects using the CM-2 including: visualization of parameterized Julia sets, computational geometry on a SIMD architecture, simulations of magnetic films, simulation of quantum chromodynamics, and multiple target tracking algorithms for radar applications. The effective use of a high speed, highly parallel computer requires high speed data links. This award is for the construction of a fiber optic network linking five sites at Boston University to a large Connection Machine (CM-2). The research supported by this computer includes mathematical, computer science, electrical engineering, physics, and signal processing applications. The award will make the Connection Machine more accessible and better utilize its high speed computing capabilities.

This award is for the development of an interdisciplinary curriculum for undergraduate students in computer science, the natural sciences and engineering. The curriculum will focus on massively parallel computing and will use Boston University's 64-node CM-5. The courses will be project- oriented emphasizing direct experience with computational problem-solving in the sciences and with programming in a massively parallel environement. This award is for the development of an interdisciplinary curriculum for undergraduate students in computer science, the natural sciences and engineering. The six project oriented courses that are proposed: one in fundamental methods and five in advanced computational topics, will emphasize direct experience with computational problem- solving in the sciences and with programming in a massively parallel environment. The results of the curriculum and materials development will be disseminated through summer workshops, publications, and presentations at professional meetings.

Boston University intends to buy a Thinking Machines Corporation Connection Machine, Model CM-5 to enhance Boston University's massively parallel scientific computing environment. This award is for the purchase of a 20 Gigabyte CM-5 disk array unit. The equipment will be used to support research in molecular dynamics simulation of freezing, simulation of neural networks, quantum chemistry calculations, high energy physics particle tracking simulations, plasma simulations and chaos in N-body systems. Computationally-based research which requires high precision solutions of large systems of ordinary differential equations and /or large matrix systems, will be pursued on-site at Boston University in its enhanced massively parallel scientific computing environment. Its acquisition of a Thinking Machines' CM-5 Machine, and from this award, a 20 Gigabyte CM-5 disk array unit, will enable Boston University to support projects in molecular dynamics, neural networks, quantum chemistry, particle tracking and plasma simulation.

This project is to implement a professional workstation laboratory for the new, interdisciplinary, undergraduate course sequence in massively parallel computing which is being introduced this year with support from the NSF ?CDR/CISE!. The laboratory will be equipped with advanced software tools on a network of high performance graphics workstations from which the students will access the University's massively parallel computer. The workstations have been choosen for their computational speed and 3D graphics capabilities. In addition to the basic software package, which includes C, C++, Pascal, FORTRAN, X11 and Motif, the PIs plan to provide Mathematica, Linda and ID to ensure a full spectrum of tools for a professional high performance computing environment. The workstations will be used to gain access to the CM-5 complex, for the visualization of Connection Machine computations and results, for program development, for data preparation and analysis, and for studying networked distributed computing models. The laboratory, which will be designed to serve as both a workspace and demonstration/teaching environment,is intended to reinforce the interdisciplinary nature of the curriculum by establishing a central location for the full range of interdepartmental undergraduate activity connected with the new curriculum. The PIs believe that this project will demonstrate the viability of incorporating frontier technologies into undergraduate education and serve as a prototype from which other educators can borrow.

Rebbi 9405031 We propose here a research program involving the application of the most advanced computational techniques to studies of theoretical physics. The focus will be of three major areas; numerical methods for particle physics simulations, QCD simulations, and phase separation and surface tension at low temperature.

We propose an interdisciplinary training program, based on student recruiting in chemistry, physics and engineering, focused on the application of high performance computing to scientific research. The research focus of this program - molecular dynamics simulations which seek to characterize the behavior of complex systems of many interacting "particles" (ranging from atoms in proteins to stars in the galaxy) - is an important unifying theme in applying high performance computing to several critical areas of science and technology. Our program builds on the strengths of the Center for Computational Science at Boston University which has served as a focal point for interdisciplinary research collaboration of the PI's. Since 1988, we have pioneered the development of massively parallel supercomputing in an academic context on our Connection Machine. The GRT program will provide an organized framework of seminars, discussions and facilities which will bring graduate students from different disciplines together to focus on common computational themes which arise in the effective exploitation of high performance computing in science. The training program will include teaching and internship options.

9523469 Rebbi As HPCC technologies, especially parallel computing and high performance networking, become available to much wider segments of the community through the emergence of the NII, there is an increased need for people who understand this technology and are capable of applying it in all sectors of education's, research and business. It is more important than ever to find effective means to link efforts on a national scale to regional and local efforts in order to expand access to and involvement in HPCC for broad sectors of society. The MARINER (Metacenter-Affiliated Resource In the New England Region) project by Boston University will serve as a focal point for HPCC/NII related activities in the New England area. It will act as a catalyst for wide diffusion of technologies and as a channel to the Metacenter. Mariner will draw on the University's advanced computing and communications facilities and build on its experience in computer science, computational science scaleable parallel computing and wide area networking to provide education and tra ining to a wide audience and reach out to institutions within the area that have hitherto not been part of the HPCC/NII community. Key elements of MARINER are: training, education and research programming, outreach programs and activities, and access to facilities at boston University.

Science and technology of the twenty first century will be dominated by computing. The training of well prepared computational scientists and engineers demands an approach that transcends the strictures of the standard academic curriculum. This IGERT project will provide students who follow discipline-specific studies with a multidisciplinary program of training in computational science that will maximize their exposure to the cross-disciplinary nature of computational science and to its realm of industrial applications. This program will build a three-way interface between graduate students, the academic faculty training them, and industrial, government, and academic research laboratories who may ultimately be their employers. It will offer training opportunities through a program of visits and internships at such institutions. As the students proceed towards a Ph.D. within their chosen field, they will also earn a certificate in computational science in recognition of the special expertise that they have developed. The students will have access to state-of-the-art computational facilities at the University and will participate in multidisciplinary seminars, workshops and regular meetings with faculty and students in this program. They will also attend specialized lectures on ethics and issues of law that are relevant for scientists in the computational field. Special efforts will be made to enhance the participation of students from groups underrepresented in the sciences. The IGERT project will have the merit of providing a large number of doctoral students pursuing disciplinary research with broad education on the methods and scope of application of computational science, through the teamwork of faculty from many different departments. The results of this interdisciplinary project will be widely disseminated through seminars, workshops and web publishing and thus it will have the broad impact of establishing a model for training in computational science students who are pursuing education in a variety of disciplinary fields.

IGERT is an NSF-wide program intended to meet the challenges of educating U.S. Ph.D. scientists and engineers with the multidisciplinary backgrounds and the technical, professional, and personal skills needed for the career demands of the future. The program is intended to catalyze a cultural change in graduate education by establishing innovative new models for graduate education and training in a fertile environment for collaborative research that transcends traditional disciplinary boundaries. In the fifth year of the program, awards are being made to twenty-one institutions for programs that collectively span the areas of science and engineering supported by NSF.

Large scale numerical computation for quantum field theory is entering a new phase. For the first time cost effective dedicated Terascale hardware provides the capability to simulate the full non-linearities of the fundamental theory of nuclear forces and to confront experimental data with ab initio theoretical predictions. Indeed there is a range of high precision experimental results coming from the major nuclear and particle physics laboratories that can no longer be fully understood by conventional models. They require accurate full Quantum Chromodynamics (QCD) simulations to interpret the data. However the full potential of the international lattice gauge theory initiative will be missed if new or substantially improved algorithms are not developed and optimized on the multi-Terascale architectures for the next decade. The main problem in getting accurate answers for lattice QCD is an efficient algorithm for determining the effects of quark loops on physical quantities. This effect was ignored in earlier quenched approximations which just treated the effects of the gluons of QCD. To solve this problem one needs to evaluate the eigenvalues of the (Dirac) quark propagator in the presence of external gluon fields. In this proposal we will make a concerted and sustained r effort to find new algorithms for the Dirac inverter for QCD in the context of the evolving scientific objective of the National Lattice Gauge theory initiative and the actual architectures being brought into production. Our design focus is on using the best physical and empirical knowledge of the QCD vacuum to guide the design of appropriate multi-scale Krylov space inverters which are known to dominate the compute intensive kernel of all QCD simulation codes.

0749300
Brower

0749202
Brannick

0749317
McCormick

Numerical solutions to Quantum Chromodynamcs on a lattice are critical to high precision experimental tests of the standard model and an ab-initio understanding of nuclear matter. The core of these calculations involves inverting a Dirac matrix which becomes increasingly ill conditioned as the lattice is refined. Consequently while Terascale computing hardware has exposed this new physics, it is incapable of fully accommodating it. On the other hand, if lattice QCD algorithms are reformulated to exploit and reveal the physics at this finer microsale, Petascale hardware does have the potential for opening up a new era of physics discovery. This award brings together a close collaboration of leading experts in applied mathematics and theoretical physics to meet this challenge by the application of new multi-level algorithms for QCD simulations. The central mission of the proposed Multigrid Quantum Chromodynamics at the Petascale project (MGQCD) is: to develop new and significantly more robust multigrid methods for enabling more complex and higher fidelity physics for lattice QCD calculations; to support their migration into Petascale simulations; and to engage the broader scientific community through collaborative research and educational activities that highlight the multigrid methodology.

0946441
Brower

This proposal will be awarded using funds made available by the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).

This project will operate a small experimental GPU cluster configured for application physicists and applied mathematicians working in Lattice Field Theory (LFT) and Computational Fluid Dynamics (CFD). The research goal is to develop new algorithms and programming strategies to fully realize the potential of emerging many-core technologies,as well as to implement these algorithms in production application codes on Graphical Processing Units.
With Nvidias CUDA framework and the widely-supported OpenCL standard, such architectures appear eminently suited for parallel scientific applications. The project will focus on rethinking the underlying algorithms to properly map them to the hardware, with an emphasis on employing many GPUs in parallel.

We propose to arrange US participation in the workshop entitled "Intelligent Software: The Interface Between Algorithms and Machines", to be held on October 19-21, 2009 at the University of Edinburgh, hosted by the Centre for Numerical Algorithms and Intelligent Software (NAIS)[1], that will support research in the efficient application of algorithms to next generation computer architectures. The goal of this workshop is to bring together leading US and European researchers at the interface between computational science, applied mathematics, and computer science to discuss algorithms pervasive in the scientific applications community, and their implementation and deployment for evolving target architectures. By bringing together researchers working together across this divide, a scheme will be suggested with the goal of advancing computational science infrastructure so that it can live up to its full potential.

This award supports the development of software tools for advanced algorithms on a cluster of high performance graphics processing units(GPUs). The initial goal of this library will focus on a single driver application, the fundamental numerical study of Nuclear Forces (Lattice Quantum Chromodynamics: LQCD), and a second target application, the numerical simulation of the exciting nano-technology of graphene. These are both multi-fermion problems well suited to solution via multi-scale algorithms on many-core architectures. This pilot project draws on experience gained by the small team at Boston University and Harvard in developing Dirac solvers for lattice field theory. Two building blocks from prior research are (1) the construction of an adaptive multigrid (MG) solver for the Wilson Dirac operator of LQCD, which demonstrates a 20x speedup compared to the best Krylov solvers in production code and (2) a highly optimized Krylov solver for the same operator on GPUs (but without multigrid), realizing a 10x improvement in price/performance over traditional clusters. The library will unite these feature and generalize their domain of applicability.

As an example of the broader impact, it is estimated that combining these two technologies (MG algorithms and GPU architectures) will yield a 100-fold improvement in price/performance for the most compute-intensive component of LQCD simulations. Such an advance would be truly transformative, making an immediate impact in nuclear and particle physics. At the same time, it will serve as a prototype of the more generic problem of mapping hierarchical algorithms onto heterogeneous architectures, a challenge of paramount importance on the path to the exascale. The software library will be designed to bring similar benefits to graphene technology and to evolve to accommodate additional target application and additional domain decomposition algorithm to mitigate the communication bottleneck of Exascale designs. The award will provide partial support for two postdoctoral scholars who play essential roles in this project.

Large, complex, multi-scale, multi-physics simulation codes, running on high performance computing (HPC) platforms, are essential to advancing science and engineering research in disciplines such as lattice field theory, astrophysics and cosmology, computational fluid dynamics/fluid structure interaction,and high energy density physics. Progress in computational science together with the adoption of high-level frameworks and modular development have produced widely used community simulation software specific to individual communities. These state-of-the-art codes have been under development and optimization for several years and currently simulate multi-scale, multi-physics phenomena with unprecedented fidelity on petascale platforms. Currently each of these codes have solvers with varied performance characteristics, but all face challenges because of changing hardware architecture. Efforts underway to cope with these challenges, are largely fragmented. While it is true that the scientific codes used in various domains differ significantly from one another, many solutions are likely to be conceptually similar, even if they differ in details. The goal of the proposed conceptualization project, Software Institute for Methodologies and Abstractions for Codes (SIMAC) is to find common abstractions and frameworks applicable across a broad range of applications through cooperation, coordination and interdisciplinary interactions among the participants. The core group of participating codes includes FLASH (astrophysics, cosmology, CFD, HEDP), Cactus (CFD, numerical relativity, and quantum relativity), the code suite used by the Lattice QCD community, and Enzo (cosmology).

The proposed collaborative research will produce benefit beyond the four simulation codes and collaborating institutions by exploring: a common software infrastructure applicable to a broad range of science and engineering application domains; an engagement model between computer science research and application development; a multidisciplinary immersion program for research, education and training of students, postdoctoral fellows and visitors on future platform architectures.

This work includes a consortium acquisition of a shared high-performance computing (HPC) instrument emphasizing HPC-based science and engineering with the benefit of "on-demand" capabilities. The instrument is a hybrid platform, integrating a state-of-the-art cluster computer with forward-looking, potentially exascale-oriented, GPU accelerator hardware that will enable progress in key STEM applications across a consortium of higher-educational partners with a research agenda that spans science disciplines.

The system?s high levels of responsiveness will be applied to systems modeling and identification for immunology, interactive drug pathway analysis, bio-molecular electrostatics, virtual earth modeling and data analysis, multi-scale environment modeling, adaptive real-time model data synthesis, interactive virtualized materials design, and studying fundamental physics of matter. In computer science, researchers and industry collaborators will use the instrument as a controlled, configurable facility with an advanced user base and application workload, driving forward research into abstractions for next-generation HPC environments, enhanced virtualization methodologies for large-scale HPC, and quantitatively experimenting in cloud/service paradigms at scale for HPC.

The acquisition will catalyze collaboration among scientists, engineers, computational science practitioners and computer scientists with research interests in
- broadening the use of HPC for critical science and engineering problems
- driving knowledge in earth science, life science, material science and basic physics
- developing new, more engaging approaches to HPC
- paving the way for a post-petascale HPC ecosystem spanning software to workforce skills
- ere are extensive education and outreach activities planned to grow participation across institutional research communities as well as among local collaborators at community colleges, in K-12 education, and in community organizations.

The instrument will contribute to cyberinfrastructure in multiple ways and will be a valuable part of a broader public-private partnership enhancing computational science infrastructure and catalyzing high-tech innovation.