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Research Uncategorized

Enter the parallel workflow

MATLAB Handle GraphicsExperimentalists from all over the world visit Argonne each year to use the ultra-bright X-ray photon beams produced here to peer inside materials. Research teams with beamline reservations, or ‘beamtime,’ are expected to set up, calibrate the detector, and man their experiments round-the-clock for days at a stretch. Any problem with the experimental setup is revealed only during the analysis phase, often rendering the entire dataset useless. Even a seemingly minor thing like a bad cable can cause terabytes of useless data. That’s a problem.
A recent collaborative effort involving high-performance computing is giving beamline users the ability to conduct fast ‘in-beam’ analysis of their initial data so that they can find and correct problems early on. Here’s a recent story about how computational methods and infrastructure at Argonne are boosting beamline performance and accelerating discoveries in materials science.

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Argonne Leadership Computing Facility Publications Research

CiSE publishes first issue dedicated to Leadership Computing

GEI cover_edited-1Advances in Leadership Computing, the first of a two-part CiSE Special Issue on Leadership Computing, is now available online. In two consecutive publications, this special issue will explore nine projects that are using leadership systems to expand the frontiers of their fields.
The September/October issue features five articles on topics that include simulating the Universe, enhancing the understanding of wall-bounded turbulence, devising an approach that computes the energy dispatch of electrical power grid systems under uncertainty, gleaning new insights into fusion plasma turbulence, and a recent advance in quantum-mechanical computational methods that can be used to search for optimal materials such as batteries and photo-electrochemical cells.

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Research

Bug data is big data

papka-data-356Digitized museum collections are the next ‘big data’ dataset
The Field Museum of Natural History in Chicago holds a massive pinned insect collection of roughly 4.5 million specimens, dating back at least a century and contributed by entomologists and private collectors from all over the world, including scientists at the Field. The collection currently occupies over ten thousand drawers of new high-density storage that can be opened as needed for study.
The collection, which continues to grow, represents a wealth of data for studies of taxonomy, biodiversity, invasive species and so on, and a significant public investment in research and applied environmental science. Digitizing the collection would not only preserve it, but also make it accessible to such studiers of the collection without having to visit the Field. However, no systems exist for digitizing large collections of objects, making large-scale analysis of the subsets of such collections extremely difficult.
Argonne scientists Mark Hereld and Nicola Ferrier are collaborating with Field Museum associate curator Petra Sierwald to devise an advanced pipeline for high-throughput digitization of the collection using a software-based approach. The bar is high: to digitize a collection this big in one year of 24/7 operations, the average time available to capture a single specimen is 7 seconds. Another challenge is deciphering the labels beneath each pinned specimen– labels that are closely packed, often partially obscured, and in many cases, hand-written. Moreover, the specimens are fragile and can’t be manipulated.
This summer, two students working with Hereld and Ferrier experimented with image-capture techniques to accommodate the different angles needed to quickly sample everything on the labels and extract from the target label information. The image pre-processing methods the team eventually develops will enable automatic reconstruction of label data. The team is working on methods to identify and track the drawers, unit boxes, and individual specimens through the digitization pipeline.
This is a difficult problem. Different approaches are more or less robust at finding correct solutions, depending on lighting, geometry, and details of the object being measured. The team is exploring a range of image analysis and 3D capture techniques, expecting the best solution to be a combination of existing and new algorithms.

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Argonne Leadership Computing Facility

Improved Cetus development system enables new HPC use cases

cetus3Mira’s testing and development system, a Blue Gene/Q called Cetus, has grown to 4 racks to allow users to debug their project code at an even larger scale before moving to Mira.
This upgrade will support new types of HPC workloads. Smaller jobs (128-2048 nodes) will now be allowed to run for up to 12 hours. Longer running jobs (128-1024 nodes) will be allowed to run for up to 7 days, which is suitable for analysis activities since Cetus and Mira share the same file system.

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IEEE VIS 2015 — We have a venue!

venue2In 2015, IEEE VIS will be held in Chicago for the first time ever. One of my first duties as general chair for VIS 2015 was to help secure the venue — and I’m delighted to announce that we now officially have one: The Palmer House Hilton.
VIS is the premier annual forum for visualization advances. Chicago is a world-class city full of cultural monuments, modern spectacles, parks and promenades. I think it is the perfect spot to host one of the largest and most important annual gatherings of researchers and industry professionals who specialize in the visual analysis of data.
I’m also extremely pleased that I will be working with Maxine Brown, director of the Electronic Visualization Laboratory at the University of Illinois at Chicago. Maxine has been engaged in the visualization community for decades and has co-chaired some of the most exciting advanced computing demonstrations and events in the world.
This November Maxine and I will attend VIS 2014 in Paris to fully immerse ourselves in as many sessions, presentations, and workshops as possible. Current general chair Jean-Daniel Fekete is overseeing what promises to be the highest attended VIS yet. I’ve had the opportunity to participate in several organizing committee meetings and can see the final program coming together in very exciting ways.

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Argonne Leadership Computing Facility Research

Summer start to new simulation science projects

membrane_alcfEach year, the DOE’s Advanced Scientific Computing Research program, or ASCR, dedicates roughly 30% of the computing resources at its three supercomputing facilities to projects pursuing DOE mission research. The yearlong ASCR Leadership Computing Challenge (ALCC) awards, which begin July 1, aim to advance clean energy technologies, to better understand climate and environmental systems, and to respond to potential disasters.
ASCR recently awarded 19 new ALCC projects a total of 1.64 billion core-hours at the Argonne Leadership Computing Facility, expanding both the scope of scientific simulation research happening at ALCF and the community of researchers that will be capable of using a leadership-class system. Read more about the individual projects here.
Image: Christopher Knight, Argonne National Laboratory

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Argonne Leadership Computing Facility

Ying Li, ALCF's first Margaret Butler Postdoctoral Fellow

YingLiUniversity of Southern California doctoral student Ying Li will join ALCF this fall as the 2014 Margaret Butler Postdoctoral Fellow. Li is the first recipient of the ALCF fellowship that was announced during the spring 2013 Celebration of Thirty Years of Parallel Computing at Argonne, to commemorate a pioneering woman and scientist who programmed the first digital computers at Argonne in the 1950s, helped design subsequent ones, and contributed to simulations of nuclear power reactors.
Li, who graduates this summer with a doctorate in materials science and a master’s degree in computer science, belongs to the new generation of computational scientists. As a member of prominent computational materials science research team led by USC professor Priya Vashishta, Li has already worked on massively parallel computers, including Argonne’s Mira, in several investigations involving reactive force-field molecular dynamics simulations of upwards of one million atoms. To learn more about Ying Li, see ALCF’s recent feature.

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Argonne Leadership Computing Facility

How to write a successful INCITE proposal

2015_incite_webinars
On April 22 and May 15, the INCITE program will host short webinars for anyone who’s interested in applying for 2015 INCITE time on Titan, the 27-petaflops Cray XK7 at Oak Ridge Leadership Computing Facility, or on Mira, the 10-petaflops IBM Blue Gene/Q at Argonne Leadership Computing Facility.
The Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program, now in its tenth year, provides huge core-hour allocations on these two DOE production systems, at no cost to the researcher, to pursue breakthroughs in science and engineering.
During the sessions, INCITE Program Manager Julia White and LCF center representatives will provide tips for submitting a successful INCITE proposal, help you gauge your project’s readiness, describe the review process, and answer your questions. Registration is open.
INCITE 2015 call for proposals opens April 16 and closes June 27, 2014.

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Argonne Leadership Computing Facility Research

Mira provides new insight into subatomic particles

ESP-Pieper-620_newA team of scientists has, for the first time, calculated several fundamental properties of the carbon-12 nucleus using one of the world’s fastest supercomputers, setting the stage for more reliable neutrino detector calibrations and better supernovae explosion simulations.
The work, published last summer in Physical Review Letters, involved researchers from Argonne, Los Alamos, and Jefferson national laboratories, Middle Tennessee State University, and Old Dominion University. The team, led by Argonne Senior Physicist Steven Pieper, was one of 16 that were granted early access to Mira last year, and used their core-hour allocation to prepare the Green’s function Monte Carlo (GFMC) code for the new machine’s scale and architecture in order to run the carbon-12 simulations.
In the past 15 years, researchers have developed the GFMC algorithm as a powerful and accurate method for computing properties of light nuclei. Understanding the many-body interactions within the nucleus is critical to a real understanding of the physics of nucleonic matter. Electron scattering experiments in the quasi-elastic regime, where the dominant process is knocking a single nucleon out of the nucleus, are underway at Jefferson Lab for a range of nuclei. Using Mira, the team has included new, complex interactions within the nucleus and predicted the results of a Jefferson Lab experiment, bringing theoretical prediction closer to experimental data in the high-momentum transfer tail. Read more about the work here.

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Argonne Leadership Computing Facility

A unique postdoc opportunity in HPC

butler-fellowship.blogFebruary 28 is the deadline to apply for the ALCF’s new computational science postdoctoral fellowship position, named in honor of the late Argonne mathematician and computer science pioneer Margaret Butler.
From very early on, Margaret viewed computers as a technology with great potential to push the frontiers of science. Over the course of her career, she also worked to establish the careers of many other women in computing. She understood the value of promoting change by creating opportunity. And so it was especially apt that this new fellowship commemorating her contributions to the field would be a unique career opportunity.
This fellowship, which is open to both men and women, is an opportunity for the recipient to work with Argonne scientists in support of scientific discovery in their field of expertise. It’s an opportunity to work in a multidisciplinary environment with world leading experts in computational mathematics and computer science, and to use some of the world’s most powerful computer systems. Mostly, it’s an opportunity for a bright, young researcher to launch a computational science career in pursuit of significant achievements in science.
More information about The Margaret Butler Fellowship in Computational Science can be found online.