The NSF Computational Mechanics Vision Workshop

By | Events, Research

Over October 31 and November 1, 2019 MICDE hosted the 2019 Computational Mechanics Vision workshop that aimed to gather and synthesize future directions for computational mechanics research in the United States. Attended by more than 50 experts in various sub-disciplines of computational mechanics from across the country, including five National Science Foundation Program Directors, the group spent a day and a half brainstorming about the future of computational mechanics and defining new paradigms, methodologies and trends in this exciting and vast field. The workshop focused on four emerging areas in Computational Mechanics: Machine Learning, Additive Manufacturing, Computational Medicine, and Risk and Uncertainty Quantification. Operating through open discussions on talks by experts from within and beyond Computational Mechanics, and breakout sessions on the above four topics, the workshop participants arrived at a series of recommendations that could drive NSF’s investments in this field for the next decade and beyond.

To learn more about the event please visit micde.umich.edu/nsf-compmech-workshop-2019/.

46 Peta-FLOPS computation of defects in solid crystals is a finalist in the highest prize for scientific computing

By | HPC, News, Research

From left: Sambit Das, Phani Motamarri and Vikram Gavini

A team led by Prof. Vikram Gavini (Professor of Mechanical Engineering and MICDE affiliate) and including Dr. Sambit Das (MICDE Fellow) and Dr. Phani Motamarri (Assistant Research Scientist and MICDE affiliate), is one of two finalists nominated for this year’s Gordon Bell Prize. The award, generally considered to be the highest honor of its kind, worldwide, recognizes outstanding achievement in high-performance computing. Gavini’s team has developed a methodology that combines advanced finite-element discretization methods for Density Functional Theory (DFT)1 with efficient computational methodologies and mixed precision strategies to achieve a 46 Peta-FLOPS2 sustained performance on 3,800 GPU nodes of the Summit supercomputer. Their work titled “Fast, scalable and accurate finite-element based ab initio calculations using mixed precision computing: 46 PFLOPS simulation of a metallic dislocation3 system” also involved Dr. Bruno Turcksin and Dr. Ying Wai Li from Oak Ridge National Laboratory, and Los Alamos National Laboratory, and Mr. Brent Leback from NVIDIA Corporation.

Electron density contour of pyramidal II screw dislocation system in Mg with 61,640 electrons (6,164 Mg atoms).

First principle calculation methods4 have been immensely successful in predicting a variety of material properties.  These calculations are prohibitively expensive as the computational complexity scales with the number of electrons in the system. Prof. Gavini’s research work is focussed on developing fast and accurate algorithms for Kohn-Sham5 density functional theory, a workhorse of first principle approaches that occupies a significant fraction of the world’s supercomputing resources. In the current work, Dr. Das, Dr. Motamarri and Prof. Gavini used recent developments in the computational framework for real-space DFT calculations using higher-order adaptive finite elements, and pioneered algorithmic advances in the solution of the governing equations, along with a clever parallel implementation that reduced the data access costs and communication bottlenecks. This resulted in fast, accurate and scalable large-scale DFT calculations that are an order of magnitude faster than existing widely used DFT codes. They demonstrated an unprecedented sustained performance of 46 Peta-FLOPS on a dislocation system containing ~100,000 electrons, which is the subject of the Gordon Bell nomination.

Past winners of the Gordon Bell Prize have typically been large teams working on grand challenge problems in astrophysics, climate science, natural hazard modeling, quantum physics, materials science and public health. The purpose of the award is to track the progress over time of parallel computing, with particular emphasis on rewarding innovation in applying high-performance computing to applications in science, engineering, and large-scale data analytics. If you are attending the SuperComputing’19 conference this year in Denver, you can learn more about Dr. Das, Dr. Motamarri and Dr. Gavini’s achievement at the Gordon Bell Prize finalists’ presentations on Wednesday, November 20, 2019, at 4:15 pm in rooms 205-207

Related Publication: S. Das, P. Motamarri, V. Gavini, B. Turcksin, Y. W. Li, and B. Leback. “Fast, Scalable and Accurate Finite-Element Based Ab initio Calculations Using Mixed Precision Computing: 46 PFLOPS Simulation of a Metallic Dislocation System.” To appear in SC’19 Proceedings of the International Conference for High Performance Computing, Networking, Storage, and Analysis, Denver, CO, November 17–22, 2019.

[1] Density functional theory (DFT) is a computational quantum mechanical modeling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. https://en.wikipedia.org/wiki/Density_functional_theory.
[2] A PETAFLOP is a unit of computing speed equal to one thousand million million (1015) floating-point operations per second.
[3] In materials science, dislocations are line defects that exist in crystalline solids.
[4] First principle calculation methods use the principle of quantum mechanics to compute properties directly from basic physical quantities such as, e.g., mass and charge.
[5] W. Kohn, L. J. Sham, Self-consistent equations including exchange and correlation effects, Phys. Rev. 140(4A) (1965) A1133.

Research Highlight: Improving aircraft aeropropulsive performance with multidisciplinary design optimization

By | News, Research

Anil Yildirim, Ph.D. Candidate, Aerospace Engineering

MICDE fellow Anil Yildirim, a Ph.D. candidate in the department of Aerospace Engineering, is working towards improving the overall efficiency of commercial tube-and-wing aircraft. The current commercial aircraft design with underwing engines have been the norm since the introduction of the Boeing 707 in the late 50’s [1]. With technological progress in composite materials and electric propulsion, as well as advancement of computational methods and computer power, researchers are developing more energy efficient systems to replace this legacy design. Working with the MDO Lab, lead by Prof. Joaquim R.R.A. Martins, and a team from NASA, Anil is studying the boundary layer ingestion (BLI) system on the STARC–ABL concept, introduced by NASA in 2016 [2] . BLI is an aeropropulsive concept, where a propulsion system is used to ingest the boundary layer generated by the aircraft. This increases propulsive efficiency and reduces the energy dissipated in the wake, effectively improving the overall aeropropulsive performance of the aircraft. Anil and his colleagues in the MDO Lab are using multidisciplinary analysis and optimization tools to study similar technologies, where design intuition is limited and interdisciplinary trades are important. Watch this video to learn more about his work (Authors: Anil Yildirim, Justin S. Gray, Charles A. Mader, Joaquim R. R. A. Martins, DOI: https://doi.org/10.2514/6.2019-3455)

 

[1] “707/720 Commercial Transport: Historical Snapshot,” 2015, http://www.boeing.com/history/
products/707.page
[2] https://ntrs.nasa.gov/archive/nasa/casi.ntrs.nasa.gov/20160007674.pdf

Research Opportunity, Mechanical Engineering, TREE Lab – Summer 2019

By | Educational, Research, SC2, SC2 jobs

Dr. Bala Chandran’s Research Group, Mechanical Engineering, TREE Lab

Dr. Bala Chandran is seeking a highly motivated graduate (doctoral or masters) student interested in
doing research in the broad area of understanding radiative heat transfer in granular and
suspension flows via computational modeling for applications of high-temperature
energy storage and catalysis applications. Applicants are expected to have a sound
knowledge of fluid/continuum mechanics and the fundamentals of heat-transfer;
experience in complex fluids or multiphase flows is desirable, though not essential.
Applicants should be interested in the computational aspects of this project to develop
and write code.

Qualifications

  • Strong analytical and computational skills, and intellectual independence (i.e.,
    able to read books and papers and learn by oneself; able to apply theoretical
    knowledge to practical situations)
  • Relevant course work and experience related to
    • Undergraduate level fluid mechanics, solid mechanics, heat transfer,
      radiation, numerical methods and programming, computational fluid/solid
      mechanics
    • Graduate level courses on any/all of the above topics will be a plus point
  • Excellent professional and work ethic
  • Team player that is ready to interface with people developing experiments on
    this project

Application Procedure

If you are interested in this opportunity, please email Prof. Bala Chandran
(rbchan@umich.edu) all the following documents AS SOON AS POSSIBLE:

  1. A 2-page CV with references listed
  2. Unofficial academic transcript
  3. 1 one-page (maximum) statement of interest that explains why you are best suited for working on the proposed research topic and indicates how you meet the required project criteria.
  4. Slides (maximum 5) that showcase your research experience and contributions

Balzano wins NSF CAREER award for research on machine learning and big data involving physical, biological and social phenomena

By | General Interest, Happenings, News, Research

Prof. Laura Balzano received an NSF CAREER award to support research that aims to improve the use of machine learning in big data problems involving elaborate physical, biological, and social phenomena. The project, called “Robust, Interpretable, and Efficient Unsupervised Learning with K-set Clustering,” is expected to have broad applicability in data science.

Modern machine learning techniques aim to design models and algorithms that allow computers to learn efficiently from vast amounts of previously unexplored data, says Balzano. Typically the data is broken down in one of two ways. Dimensionality-reduction uses an algorithm to break down high-dimensional data into low-dimensional structure that is most relevant to the problem being solved. Clustering, on the other hand, attempts to group pieces of data into meaningful clusters of information.

However, explains Balzano, “as increasingly higher-dimensional data are collected about progressively more elaborate physical, biological, and social phenomena, algorithms that aim at both dimensionality reduction and clustering are often highly applicable, yet hard to find.”

Balzano plans to develop techniques that combine the two key approaches used in machine learning to decipher data, while being applicable to data that is considered “messy.” Messy data is data that has missing elements, may be somewhat corrupted, or is filled heterogeneous information – in other words, it describes most data sets in today’s world.

Balzano is an affiliated faculty member of both the Michigan Institute for Data Science (MIDAS) and the Michigan Institute for Computational Discovery and Engineering (MICDE). She is part of a MIDAS-supported research team working on single-cell genomic data analysis.

Read more about the NSF CAREER award…

MICDE to provide data analysis and dissemination support for $18 million tobacco research center

By | General Interest, Happenings, News, Research

The University of Michigan School of Public Health will house a new, multi-institutional center focusing on modeling and predicting the impact of tobacco regulation, funded with an $18 million federal grant from the National Institutes of Health and the Food and Drug Administration.

The Center for the Assessment of the Public Health Impact of Tobacco Regulations will be part of the NIH and FDA’s Tobacco Centers of Regulatory Science, the centerpiece of an ongoing partnership formed in 2013 to generate critical research that informs the regulation of tobacco products.

The Michigan Institute for Computational Discovery and Engineering (MICDE) will support the center’s Data Analysis and Dissemination core by collecting national and regional survey data, conducting analysis of the use of tobacco products including vaping and e-cigarettes, and disseminate the resulting tobacco modeling parameters to other research centers and the Food and Drug Administration.

The center is led by MICDE affiliated faculty member Rafael Meza, associate professor of Epidemiology, and David Levy, professor of Oncology at Georgetown University.

For more on the center, see the press release from the U-M School of Public Health: https://sph.umich.edu/news/2018posts/tcors-091718.html

U-M part of new software institute on high-energy physics

By | General Interest, Happenings, News, Research

The University of Michigan is part of an NSF-supported 17-university coalition dedicated to creating next-generation computing power to support high-energy physics research.

Led by Princeton University, the Institute for Research and Innovation in Software for High Energy Physics (IRIS-HEP) will focus on developing software and expertise to enable a new era of discovery at the Large Hadron Collider (LHC) at CERN in Geneva, Switzerland.

Shawn McKee, Research Scientist in the U-M Department of Physics, is a co-PI of the institute. His work will focus on integrating and extending the Open Storage Grid networking activities with similar efforts at the LHC.

For more information, see Princeton’s press release, and the NSF’s announcement.

MICDE awards seven Catalyst Grants

By | General Interest, Happenings, News, Research

The Michigan Institute for Computational Discovery and Engineering has awarded its second round of Catalyst Grants, providing between $80,000 and $90,000 each to seven innovative projects in computational science. The proposals were judged on novelty, likelihood of success at catalyzing larger programs and potential to leverage ARC’s computing resources.

The funded projects are:

Title: Exploring Quantum Embedding Methods for Quantum Computing
Researchers: Emanuel Gull, Physics; Dominika Zgid, Chemistry.
Description: The research team will design quantum embedding algorithms that can be early adopters of quantum computers on development of advanced materials for possible applications in modern batteries, next-generation oxide electronics, or high-temperature superconducting power cables.

Title: Teaching autonomous soft machines to swim
Researchers: Silas Alben, Mathematics; Robert Deegan, Physics; Alex Gorodetsky, Aerospace Engineering
Description: Self-oscillating gels are polymeric materials that change shape, driven by chemical reactions occurring entirely within the gel. The research team will develop a computational and machine learning program to discover how to configure self-oscillating gels so that they undergo deformations that result in swimming. The long term goal is to develop a general framework for controlling autonomous soft machines.

Title: Urban Flood Modeling at “Human Action” Scale: Harnessing the Power of Reduced-Order Approaches and Uncertainty Quantification
Researchers: Valeriy Ivanov, Civil and Environmental Engineering; Nikolaos Katopodes, Civil and Environmental Engineering; Darren McKague Climate and Space Sciences and Engineering; Khachik Sargsyan, Sandia National Labs.
Description: The research team will demonstrate urban flood monitoring and prediction capabilities using NASA Cyclone Global Navigation Satellite System (CYGNSS) data and relying on state-of-the-science uncertainty quantification tools in a proof-of-concept urban flooding problem of high complexity.

Title: Advancing the Computational Frontiers of Solution-Adaptive, Scale-Aware Climate Models
Researchers: Christiane Jablonowski, Climate and Space Sciences and Engineering; Hans Johansen, Lawrence Berkeley National Lab.
Description: Researchers will further develop a 3-D mesh adaptation model for climate modeling, allowing computational resources to be focused on phenomena of interest such as tropical cyclones or other extreme weather events. The project will also introduce data-driven machine learning paradigms into modeling of clouds and precipitation.

Title: Deciphering the meaning of human brain rhythms using novel algorithms and massive, rare datasets
Researchers: Omar Ahmed, Psychology, Neuroscience and Biomedical Engineering
Description: The team will develop a set of algorithms for use on high performance computers to analyze de-identified brain data from patients in order to better understand what electrical oscillations tell us about rapidly changing behavioral and pathological brain states.

Title: Embedded Machine Learning Systems To Sense and Understand Pollinator Behavior
Researchers: Robert Dick, Electrical Engineering and Computer Science; Fernanda Valdovinos Ecology and Evolutionary Biology, Center for Complex Systems; Paul Glaum, Ecology and Evolutionary Biology.
Description: To understand the mechanisms driving the population dynamics of pollinators, the research team will develop technologies for deeply embedded hardware/software learning systems capable of remote, long term, autonomous operation; and will analyze the resulting new data to better understand pollinator activity.

Title: Deep Learning for Phylogenetic Inference
Researchers: Jianzhi Zhang, Ecology and Evolutionary Biology; Yuanfang Guan, Computational Medicine and Bioinformatics.
Description: The research team will use deep neural networks to infer molecular phylogenies and extract phylogenetically useful patterns from amino acid or nucleotide sequences, which will help understand evolutionary mechanisms and build evolutionary models for a variety of analyses.

For more on the Catalyst Grants, see http://micde.umich.edu/catalyst/.

Eric Parish, Aero Ph.D student, wins Von Neumann Fellowship from Sandia National Labs

By | Happenings, News, Research

Eric Parish

Eric Parish, who will graduate this spring with a Ph.D in Aerospace Engineering, is the 2018 recipient of the prestigious John von Neumann Postdoctoral Research Fellowship from Sandia National Laboratories (SNL). The highly competitive fellowship offers the opportunity to establish his own program at SNL to conduct innovative research in computational mathematics and scientific computing on advanced computing architectures.

Parish came to U-M from the University of Wyoming, and has developed innovative methodologies of computational math and physics with Prof. Karthik Duraisamy.

Parish said two of his accomplishments in his doctoral work have been developing data-driven solutions to computational physics problems using the NSF-funded ConFlux computing cluster, and bringing together ideas from statistical mechanics to develop efficient numerical solutions of complex partial differential equations.

“It was bridging a gap between communities,” he said of the latter effort.

“Eric came up with a particularly clever way of generalizing concepts from physics to develop a foundation to solve complex equations at a low cost in a mathematically rigorous fashion,” Duraisamy said. “He is one of the rare students who commands an exceptional grasp of applied mathematics, computing and physics, while being well-rounded in his organizational and communication skills. It has been a pleasure and a privilege to work with him.”

Parish said this research could eventually help usher the next generation of flight, for example, “hypersonic” aircraft that can travel at speeds of Mach 8-10. To help get there, his work moves the field toward a better understanding of the underlying physical phenomena via accurate numerical simulations.

At Sandia’s labs in Livermore, Calif., Parish said he plans to continue the work he started at U-M to develop “reduced order models”, which can process past simulation data to greatly reduce the computational cost of future simulations.

Parish said that conducting research at U-M, with the availability of high performance computing resources and a community of computational scientists to bounce ideas off of, helped push his research to a higher level.

“Within Aero, there are five or six very strong computational groups, which really helps me understand the fundamental aspects of what we’re doing, and what the addition of my small little delta means,” he said. “It’s very exciting to do computational research in that environment; it motivates me to come up with better code.”

In 2016, Parish received a $4,000 fellowship from the Michigan Institute for Computational Discovery and Engineering (MICDE). He used some of the funds to attend the International Workshop on Variational Multiscale Methods in Spain last year, where he met a few dozen people from around the world working on similar problems.

“It was fantastic to network and learn from them,” he said.

Parish grew up in Laramie, Wyo., before attending the University of Wyoming, where he played Division 1 golf. He said there was a small but active computational science community at U-W.

“For its size, there was a lot of good computational stuff there,” he said, adding that 10 years ago he would never have predicted the current direction of his career.

Golf played a significant role in his development as well, Parish said: “Being a successful student-athlete takes an extraordinary amount of work. The successes and failures I had … played an integral part in the development of my work ethic, time management skills, mental attitude, and overall growth as a person…I believe that the experience I gained as a student-athlete gave me a unique perspective and skill set that I was able to use to my advantage.”

As far as his future goes after Sandia, Parish said he plans to either continue in the national lab environment or to explore faculty positions so that he can teach and motivate students as his professors at Wyoming and Michigan did for him.

“I’m grateful for everyone’s help,” he said. “The doors that Michigan can open and the quality of people here are very apparent.”

A simulation of magnetohydrodynamic turbulence done on the ConFlux cluster with roughly 1 billion degree of freedom computation generating about 4TB of data.