MICDE Seminar: Jim Chelikowsky, University of Texas, on “Addressing Dirac’s Challenge: Practical Quantum Mechanics for Materials” — Oct. 30

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Jim Chelikowsky, Director of the ICES Center for Computational Materials, and professor of Physics, Chemical Engineering, and Chemistry and Biochemistry at the University of Texas at Austin, will be on campus as part of the Michigan Institute for Computational Discovery and Engineering Seminar Series. Students in the MICDE Graduate Certificate program are encouraged to attend his talk.

Time/Date: 10:30 a.m., Friday, Oct. 30

Location: 1571 GG Brown

Title: “Addressing Dirac’s Challenge: Practical Quantum Mechanics for Materials”

Abstract: After the invention of quantum mechanics, P. A. M. Dirac made the following observation: “The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble. It therefore becomes desirable that approximate practical methods of applying quantum mechanics should be developed, which can lead to an explanation of the main features of complex atomic systems…” The creation of “approximate practical methods” in response to Dirac’s challenge has included the one electron picture, density functional theory and the pseudopotential concept. The combination of such concepts in conjunction with contemporary computational platforms, and new algorithms, offer the possibility of predicting properties of materials solely from knowledge of the atomic species present. I will give an overview of progress in this field with an emphasis on materials applications at the nanoscale.

Bio: Jim Chelikowsky is Director of the ICES Center for Computational Materials, and a professor of Physics, Chemical Engineering, and Chemistry and Biochemistry at the University of Texas at Austin. He obtained a BS degree, Summa Cum Laude, in physics from Kansas State University in 1970 and a PhD degree in physics from the University of California at Berkeley in 1975, where he held a National Science Foundation fellowship. He was an assistant professor at the University of Oregon from 1978-1980.  He went to the University of Minnesota in 1987 as a professor within the Department of Chemical Engineering and Materials Science. He was named an Institute of Technology Distinguished Professor at Minnesota in 2001. He assumed his current position as the W.A. “Tex” Moncrief, Jr. Chair of Computational Materials and professor in the Departments of Physics, Chemical Engineering, and Chemistry and Biochemistry in January 2005. He has also worked at Bell Laboratories, and at Exxon Research and Engineering Corporate Research Science Laboratories.

His research has made significant contributions within the field of computational materials science.   His work has focused on the optical and dielectric properties of semiconductors, surface and interfacial phenomena in solids, point and extended defects in electronic materials, pressure induced amorphization in silicates and disordered systems, clusters and nano-regime systems, diffusion and microstructure of liquids, and the development of high performance algorithms to predict the properties of materials.  He has published over 370 papers, including 5 monographs.

Slides/video available from MIDAS kickoff symposium

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Slides and video are now available from the kickoff symposium for the Michigan Institute for Data Science (MIDAS) held on Oct. 6, 2015, in the Rackham Auditorium.

U-M speakers included Provost Martha Pollack, Interim Vice President for Research S. Jack Hu, MIDAS co-directors Brian Athey and Al Hero, and Associate Vice President for Advanced Research Computing Eric Michielssen.

The keynote address, titled “Privacy and Reproducibility in Data Science,” was given by Daniel Goroff, Vice President of the Alfred P. Sloan Foundation.

Flux User Meetup — Mon., Nov. 2, School of Public Health

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Users of high performance computing resources are invited to meet Flux operators and support staff in person at an upcoming user meeting:

  • Monday, Nov. 2, 1 – 5 p.m., 2601 School of Public Health Building I (1415 Washington Heights)

There is not a set agenda; come at anytime and stay as long as you please. You can come and talk about your use of any sort of computational resource, Flux, Hadoop, XSEDE, Amazon, or other.

Ask any questions you may have. The Flux staff will work with you on your specific projects, or just show you new things that can help you optimize your research.

This is also a good time to meet other researchers doing similar work.

This is open to anyone interested; it is not limited to Flux users.

Examples of potential topics:

  • What ARC-TS services are there, and how to access them?
  • How to make the most of PBS and learn its features specific to your work?
  • I want to do X, do you have software capable of it?
  • What is special about GPU/Xeon Phi/Accelerators?
  • Are there resources for people without budgets?
  • I want to apply for grant X, but it has certain limitations. What support can ARC-TS provide?
  • I want to learn more about the compiler and debugging?
  • I want to learn more about performance tuning, can you look at my code with me?
  • Etc.

2015 call for proposals for allocations on Blue Waters HPC system — Nov. 16 deadline

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The Great Lakes Consortium for Petascale Computation (GLCPC) has been allocated 3.5 million node hours (equivalent to approximately 50 million core hours) annually as part of the Blue Waters project. This allocation provides the GLCPC member institutions with an unprecedented opportunity to advance their programs in computation, data, and visualization intensive research and education. This Call For Proposals (CFP) describes the process for submitting a proposal to the GLCPC Allocations Committee for allocations on the Blue Waters system. Details on the Blue Waters system can be found at http://www.ncsa.illinois.edu/enabling/bluewaters.

Given the unprecedented scale and innovative architecture of the Blue Waters system, we are seeking proposals that focus on its scale and unique capabilities. Thus, projects that could be completed on one of the other NSF sponsored systems as part of the current XSEDE program are not encouraged for GLCPC Blue Waters allocations.

The GLCPC is seeking innovative proposals that fall into four categories:

  1. Scaling studies: The scaling of codes which will operate efficiently on large numbers of parallel processors presents a number of challenges. Therefore, projects of particular interest include those that optimize and/or scale community codes to very large scales. Examples include scaling of multilevel parallel applications (MPI+OpenMP), accelerators (CUDA, OpenACC or OpenCL), I/O and Data intensive applications, or novel communication topologies.
  2. Multi-GLCPC-institutional projects addressing focused scientific projects. An example might be a Great Lakes Ecosystems Modeling initiative (Digital Great Lakes).
  3. Proposals for applications well-suited for the Blue Waters system architecture.
  4. Proposals from non-traditional and underserved communities.

The GLCPC Allocations Committee anticipates 3-8 projects/allocations annually; consequently, the smallest project is expected to be approximately 320,000 node hours (~5 million core hours), which is roughly the same as dedicated use of a 4-core, 1,280-node cluster. We note that applications at this scale will require development efforts as well as different phases, such as: tuning and development; some smaller runs; large “production runs”; and then post processing; but all will be at scales beyond other available large resources. GLCPC allocation proposals will be accepted through midnight EST November 16, 2015. The proposal review process is expected to be complete by mid-February 2016. Allocations awarded through GLCPC will be available for use beginning April 1, 2016 and will expire one year from time of award.

To make your allocation request, please submit a written proposal (see format below), not to exceed 5 pages (in PDF format) to https://www.easychair.org/conferences/?conf=glcpc2015cfp.

For more information, visit http://www.greatlakesconsortium.org/cfp.html.

RFPs available for MIDAS Challenge Thrust awards — Nov. 30 submission deadline

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The Michigan Institute for Data Science (MIDAS) is pleased to announce the first competition for MIDAS Challenge Thrust awards. These awards are intended to stimulate research in key areas identified at the recent symposium and will lay the foundation for future funding from government, private foundations, or industry.

Requests for Proposals (RFPs) are available for awards in Learning Analytics and Data Science for Transportation. Up to two projects will be funded at a level of approximately $1.25 million each in both of these Challenge Thrust areas.

View the Requests for Proposals here.

White papers describing project goals and teaming arrangements are due November 30, 2015, and full proposals are due January 18, 2016. Awards will be announced on February 15, 2016.

Successful research projects will cut across disciplines, have the potential for disruptive impact in the field, and hold promise for advancing the methodological foundations of data science. Interested researchers can learn more about these two MIDAS Challenge Thrust areas and connect with potential collaborators at four upcoming town hall meetings.

Learning Analytics

  • Wednesday, October 21, 2015, 5:00 p.m. – 6:30 p.m., 1109 François-Xavier Bagnoud  (FXB) Building
  • Tuesday, November 17, 2015, 5:00 p.m. – 6:30 p.m., Kalamazoo Room, Michigan League

Data Science for Transportation

  • Thursday, October 22, 2015, 5:00 p.m. – 6:30 p.m., 1311 EECS
  • Tuesday, November 10, 2015, 5:00 p.m. – 6:30 p.m., Rackham Amphitheater

RFPs for the MIDAS Challenge Thrust awards in the Social Science and Health Science areas will be released in early 2016.

For more information, email midas-rfp@umich.edu or visit midas.umich.edu/rfp.

 

MICDE Seminar: “Cyberinfrastructure for Research,” Craig Stewart, Indiana University — Oct. 21

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Craig Stewart, Associate Dean of Research Technologies and Executive Director of the Pervasive Technology Institute at Indiana University will speak on the U-M campus.

Title: Cyberinfrastructure for Research: from campus growth to national trends and new tools

Time: 4 p.m., Wednesday, Oct. 21

Location: 1010 Herbert Dow Building, 2300 Haywood St., North Campus

Abstract: Three trends stand out starkly as regards cyberinfrastructure (CI) trends within the higher education community of the US:

  • the growth in demand for CI by researchers across the US far surpasses the ability of the federal government to meet that demand with federally-funded systems
  • the pervasiveness of data being “born digital” creates new opportunities for research, scholarship, and discovery.
  • We are at a local maximum in terms of diversity and uncertainty as regards the future of advanced research IT facilities

Campus-based cyberinfrastructure is one of few options that exist to bridge the gap between availability of federally-funded, nationally accessible resources and the needs for research CI resources felt by academic researchers in the US. But for the first time in many years, (Intel or AMD) + nVidia is no longer a bet that is sure to seem right in five years. What is a campus – already pinched by needs for funds for all manner of other things – to do when asked to invest in CI when there is such a diversity of needs that call for specific architectures – GPUs, FPGZs, “big data”/mapreduce workflows, cloud architectures, ARM processors.

This talk will consist of three components – a bit of history on how Indiana University has negotiated the path to have a first rate campus cyberinfrastructure; an overview of the many new and diverse resources available via EXSEDE (the eXtreme Science and Engineering Discovery Environment), including Jetstream (Cloud), Bridges (heterogeneous cluster featuring large memory), Comet (cluster), and Wrangler (data storage and data analytics); ad some observations on how IU manages delivery of and use of local and federal resources.

This talk will be presented specifically with the objective of informing campus CI implementers, users, and future users of federal CI facilities about how to negotiate campus and national CI facilities to enable research all while charming your local CFO.

Bio: Dr. Craig Stewart leads the executive director of the Pervasive Technology Institute (PTI), IU’s flagship initiative for advanced IT research, development, and delivery in support of research, scholarship, and artistic performances. He is particularly involved in leading cyberinfrastructure services affiliated with PTI, and its activities in economic development, training, education, and outreach. Stewart is also Associate Dean for Research Technologies, and as such leads the
Research Technologies division of University Information Technology Services (UITS). The Research Technologies division which serves Indiana University’s (IU) research and scholarship missions through computation, storage, and visualization facilities and support.

Stewart has extensive experience leading and managing services to support IU researchers – including past appointments as director of the Stat/Math Center, Research and Academic Computing, and Indiana Genomics Initiative Information Technology Core; and special assistant for the Life Sciences, IU Office of the Vice President for Research. He is also an adjunct professor in informatics, medical genetics, and biology, and has been a visiting faculty member in Computer Science, University of Stuttgart and a Fulbright Senior Scholar at the Technische Universitaet Dresden (Germany).

Stewart has also led in the development of cyberinfrastructure at the national level, recently completing an appointment at the National Science Foundation as the manager of Campus Bridging for XSEDE. In his copious spare time Stewart is also a runner.

Stewart holds a PhD in ecology and evolutionary biology from Indiana University, and a BA in mathematics and biology from Wittenberg University.

Stewart’s talk is part of the Michigan Institute for Computational Discovery and Engineering Seminar Series; all CDE Certificate students are encouraged to attend.

UMTRI Transportation Safety Research Symposium — Oct. 15

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The U-M Transportation Research Institute is hosting a day-long symposium on transportation safety research.

Panel discussion topics include advanced human modeling and big data.

The keynote speaker is Dr. Grant Baldwin, Ph.D., MPH, Director, Division of Unintentional Injury Prevention, National Center for Injury Prevention and Control, CDC.

The symposium will take place Oct. 15 at the Michigan League Ballroom.

For more information, visit the UMTRI website. Registration is free.

 

Workshop: Exploring Your Data with R — Nov. 6

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The Center for Statistical Consultation and Research (CSCAR) is offering a workshop on R.

Time/Date: 1 – 3 p.m., Friday, Nov. 6

Location: MLB Room 2001A

Size: Limited to 24

Registration: Call 734-764-7828

Description: R is an extremely powerful tool for data modeling, visualization, and general programming.  In many practical applications of statistics, the vast majority of time is spent preparing the data for eventual analysis. However, this also where many practitioners who use R often have relatively little training.  In recent years, a variety of packages have become available to make data wrangling, summarizing, generation and other common operations more straightforward, and easier to read for future use (e.g. via piping and clearer syntax).  In addition, some newer visualization packages work these approaches, allowing one to go quite seamlessly from raw data to interactive graphics.  This workshop will introduce participants to a handful of tools that can make their data exploration and analytical flow more streamlined and reproducible.

Prerequisites: Some basic R experience is assumed.

Instructor: Michael Clark, Statistical Consultant, CSCAR. (Email micl@umich.edu with any questions.)

Fee: None.

School of Social Work offering Data Science Essentials lunch series — Oct. 15, Oct. 29, Nov. 11 & Dec. 10

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The U-M School of Social Work is offering a four-part lunch series on “Data Science Essentials.”

For complete information and to register, see the event web site.

Sessions will be held in Room 8870 of the School of Social Work, from noon to 1 p.m., and are open to all students, faculty and researchers.

Oct. 15: Git & GitHub I
Learn the essentials of GitHub and how it can solve a variety of problems in your research workflow.

Oct. 29: Git & GitHub II
Go beyond the basics to understand how to use GitHub for effective collaboration and quality control.

Nov. 11: R & Markdown
See how you can produce reproducible reports using R and Markdown.

Dec. 10: Data Visualization
Get introduced to the “grammar of graphics” to maximize the potential of visualizing data using ggplot.