Blue Waters Symposium - 2016 has ended

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Blue Waters Symposium - 2016

1:00pm PDT

NCSA Staff Meeting Landmark

6:00pm PDT

Registration Homestead Gallery

7:00am PDT

Graduate Fellows Meeting & Breakfast Fireside Room Breakfast Great Hall Registration Homestead Gallery

8:30am PDT

Welcome - NSF & NCSA Homestead

9:00am PDT

Invited Speaker: Jim Kurose, Assistant Director of NSF for CISE HomesteadJim Kursoe

10:00am PDT

Break Homestead Lobby

10:30am PDT

[Chemistry] Kurt Brorsen (PI: Sharon Hammes-Schiffer): Nuclear-Electronic Orbital Calculations on Molecular Systems Heritage IKurt Brorsen [Atmospheric & Climate Science] Larissa Reames: Simulated effects of urban environments on the dynamics of a supercell thunderstorm Heritage IILarissa Reames [Biosciences] Amir Barati Farimani (PI: Vijay Pande): Insights into Opiate Binding and Activation of µ-Opioid Receptors HomesteadAmir Barati Farimani [Astronomy & Astrophysics] David Radice (PI: Christian Ott): A Turbulent Dynamo in Rotating Magnetized Core-Collapse Supernovae LandmarkDavid Radice

11:00am PDT

[Chemistry] Thomas Cheatham: Ensembles of MD simulations to assess, validate, improve, and enable force fields for exploring RNA structure and dynamics. Heritage IThomas Cheatham [Atmospheric & Climate Science] Jamesina Simpson: Location-Dependent Space Weather Hazards of Societal Significance within the Earth-Ionosphere Waveguide Heritage IIJamesina Simpson [Biosciences] Ken Yokoyama (PI: John Gerlt): Sequence Similarity Networks for the Protein Universe HomesteadKen Yokoyama [Astronomy & Astrophysics] Brian O'Shea: Simulating the earliest generations of galaxies with Enzo and Blue Waters LandmarkBrian O'Shea

11:30am PDT

[Chemistry] Thomas Allen: QuantumClassical Path Integral Simulation of Electron Transfer in a Bacterial Photosynthetic Reaction Center Heritage IThomas Allen [Atmospheric & Climate Science] Hui Li: (PI: Ryan Sriver): Analyzing tropical cyclone-climate interactions using the Community Earth System Model (CESM) Heritage IIHui Li [Biosciences] Arif Masud: Advanced Computational Methods and Non-Newtonian Blood Models for Blood-artery Interactions in Patient Specific Geometries HomesteadArif Masud [Astronomy & Astrophysics] Michael Norman: Realistic Simulations of the Intergalactic Medium: The Search for Missing Physics LandmarkMichael Norman

12:00pm PDT

Lunch Homestead Lawn

1:30pm PDT

[Chemistry] Peter Walters (PI: Nancy Makri): Quantum-classical path integral simulations of ferrocene- ferrocenium charge transfer in solution Heritage IPeter Walters [Atmospheric & Climate Science] Susan Bates (PI: Robert Rauber): High Resolution Earth System Modeling using Blue Waters Capabilities Heritage IISusan Bates [Biosciences] Justin Drake: Solvation thermodynamics of oligoglycine with respect to chain length and flexibility: implications for aggregation and collapse HomesteadJustin Drake [Astronomy & Astrophysics] Eric Lentz: Core-collapse supernovae through cosmic time LandmarkEric Lentz

2:00pm PDT

[Social Sciences] Yongyang Cai (PI: Lars Hansen): Policy Responses To Climate Change In A Dynamic Stochastic Economy Heritage IYongyang Cai [Atmospheric & Climate Science] Junshik Um: Dependence of directional intensity and polarization of light scattered by small ice crystals on microphysical properties: Application to forward-scattering probes, satellite... Heritage IIJunshik Um [Biosciences] Eric Jakobsson: Computational Approach To Designing Antibody For Ebola Virus HomesteadEric Jakobsson [Astronomy & Astrophysics] Yu Feng (PI: Tiziana Di Matteo): First galaxies and Quasars in the BlueTides simulation LandmarkYu Feng

2:30pm PDT

[Atmospheric & Climate Science] Sonia Lasher-Trapp: High-resolution Simulations of Cumulus Entrainment Heritage IISonia Lasher-Trapp [Biosciences] John Grime (PI: Gregory Voth): Dynamic Coarse-Grained Models for Simulations of Large-Scale Biophysical Phenomena HomesteadJohn Grime [Astronomy & Astrophysics] Scott Noble: Predicting the Transient Signals from Galactic Centers: Circumbinary Disks and Tidal Disruptions Around Black Holes LandmarkScott Noble

3:00pm PDT

Break Great Hall Foyer

3:30pm PDT

[Computer Science] Jon Calhoun: Improving Checkpoint-Restart with Lossy Compression Heritage IJon Calhoun [Atmospheric & Climate Science] Alexandra Jones: High Accuracy 3D Radiative Transfer in Cloudy Atmospheres Heritage IIAlexandra Jones [Biosciences] Rafael Bernardi (PI: Isaac Cann): Cellulosome Structure Determination: Combining Atomistic Simulations and Experimental Assays HomesteadRafael Bernardi [Biosciences] Alberto Perez (PI:Ken Dill): From sequence to structure to binding using physics and gpus LandmarkAlberto Perez

4:00pm PDT

[Computer Science] Shantenu Jha: The Power Of Many: Runtime Environment for Executing Dynamic Heterogeneous Workloads Heritage IShantenu Jha [Atmospheric & Climate Science] Robert Trapp: The realization of extreme tornadic storm events under future anthropogenic climate change Heritage IIRobert Trapp [Biosciences] Peter Freddolino: Large-scale computational mapping of protein-DNA binding affinity landscapes HomesteadPeter Freddolino [Biosciences] Vincenzo Carnevale (PI: Michael Klein): Sensing the environment: a glimpse into the microscopic mechanisms of pain LandmarkVincenzo Carnevale

4:30pm PDT

[Computer Science] Ashok Srinivasan: Simulation-Based Policy Analysis to Reduce Ebola Transmission Risk in Air Travel Heritage IAshok Srinivasan [Atmospheric & Climate Science] Leigh Orf (PI: Robert Wilhelmson): Unlocking the mysteries of the most violent tornadoes Heritage IILeigh Orf [Biosciences] Jerzy Bernholc: Petascale Quantum Simulations of Nano Systems and Biomolecules HomesteadJerzy Bernholc [Biosciences] Jejoong Yoo (PI: Aleksei Aksimentiev): Improved molecular dynamics model suggests a novel mechanism for epigenetic control of chromatin compaction LandmarkJejoong Yoo

5:00pm PDT

PAID IME Meeting Landmark

6:00pm PDT

Poster Session & Reception Heritage Gallery

7:00pm PDT

Dinner - Invited Speaker: Bill Gropp, University of Illinois — The Perils of Success: Meeting the Needs for Advanced Computing Great HallBill Gropp

9:00pm PDT

Observatory Telescopes & Astronomers - guest viewing Homestead Lawn

7:00am PDT

Breakfast Great Hall

8:00am PDT

PRAC PI Meeting with NSF Landmark

9:00am PDT

Invited Speaker: Peter Ungaro, President and CEO, Cray Inc. HomesteadPeter Ungaro

10:00am PDT

Break Homestead Lobby

10:30am PDT

[Geophysics] Joshua Mendez: Experiments and Large-Scale Simulations of the Triboelectric Charging of Volcanic Ash Heritage IJoshua Mendez [Fluid Systems] Michele Rosso (PI: Said Elghobashi): Dispersion of finite size droplets and solid particles in isotropic turbulence Heritage IIMichele Rosso [Astronomy & Astrophysics] Thomas Quinn: Evolution of the small galaxy population from high redshift to the present HomesteadThomas Quinn [Biosciences] Fizza Mughal (PI: Gustavo Caetano-Anolles): Evolutionary dynamics of the protein structure-function relation in metabolic networks LandmarkFizza Mughal

11:00am PDT

[Physics] Frank Tsung (PI: Warren Mori): Petascale Particle-in-Cell Simulation of Kinetic Effects in High Energy Density Plasmas Heritage IFrank Tsung [Fluid Systems] Edwin Mathews: Large-Eddy Simulations of Aero-Optic Distortions Heritage IIEdwin Mathews [Astronomy & Astrophysics] Paul Woodward: The Hydrogen Ingestion Flash in a Low-Z AGB Star of the Early Universe and the Special Challenges it Presents to Computation HomesteadPaul Woodward [Biosciences] Gerrit Botha: Custom genotyping chip for African populations LandmarkGerrit Botha

11:30am PDT

[Physics] Bryan Clark: Computational methods allow the connection of microscopic models to emergent phenomena. Heritage IBryan Clark [Fluid Systems] Dhawal Buaria (PI: Pui-kuen Yeung): Particle tracking and turbulent dispersion at high Reynolds number on Blue Waters Heritage IIDhawal Buaria [Astronomy & Astrophysics] Nikolai Pogorelov: Modeling Heliophysics and Astrophysics Phenomena with a Multi-Scale Fluid-Kinetic Simulation Suite HomesteadNikolai Pogorelov [Biosciences] Minseung Kim (PI: Ilias Tagkopoulos): DeepPep : Deep proteome inference from peptide profiling LandmarkMinseung Kim

12:00pm PDT

Lunch Homestead Lawn

1:30pm PDT

[Physics] Robert Baker (PI: Jerry Draayer): Innovative ab initio symmetry-adapted no-core shell model for advancing fundamental physics and astrophysics Heritage IRobert Baker [Materials Science] Joshua Leveillee (PI: Andre Schleife): Exploring the Fundamental Optical Properties of Methyl-Ammonia Lead Iodide Solar Cell Materials: A Computational Study Heritage IIJoshua Leveillee [Geophysics] Lijun Liu: Simulating 4-D Subduction and Mantle Flow beneath the Americas Using Data Assimilation Models HomesteadLijun Liu [Biosciences] Maureen Brooks: Modeling a Mobile Ecosystem: Eddies and Sargassum in the North Atlantic LandmarkMaureen Brooks

1:55pm PDT

[Engineering] Brian Thomas: Fluid-Flow and Stress Analysis of Steel Continuous Casting HomesteadBrian Thomas [Biosciences] Tandy Warnow: Advancing Genome-scale Phylogenomic Analysis LandmarkTandy Warnow

2:00pm PDT

[Physics] Steve Gottlieb (PI: Robert Sugar): Lattice QCD on Blue Waters Heritage ISteve Gottlieb [Materials Science] Jim Fonseca (PI: Gerhard Klimeck): Nanoelectronics Modeling on Blue Waters with NEMO5 Heritage IIJim Fonseca

2:20pm PDT

[Engineering] Chaitanya Ghodke: LES Study of Suction Side Film Cooling at Different Free Stream Turbulence Levels HomesteadChaitanya Ghodke [Biosciences] Liudmila Mainzer: Instrumenting Human Variant Calling Workflow on Blue Waters LandmarkLiudmila Mainzer

2:30pm PDT

[Physics] Samuel Totorica: Nonthermal electron energization from magnetic reconnection in laser-driven plasmas Heritage ISamuel Totorica [Materials Science] Elif Ertekin: QMCDB: A Living Database to Accelerate Worldwide Development & Usage of Quantum Monte Carlo Methods Heritage IIElif Ertekin

2:45pm PDT

[Engineering] Som Dutta (PI: Marcelo Garcia): Large Eddy Simulation of Sediment Transport and Hydrodynamics at River Bifurcations using a Highly Scalable Spectral Element based CFD Solver HomesteadSom Dutta [Computer Science] George Slota: Extreme-scale Graph Analysis on Blue Waters LandmarkGeorge Slota

3:00pm PDT

Break Great Hall Foyer

3:30pm PDT

Open Time for Collaboration Heritage I Open Time for Collaboration Heritage II Open Time for Collaboration Homestead Open Dialogue with Ed Seidel, NCSA Director LandmarkEd Seidel

6:00pm PDT

Reception Great Hall Foyer

7:00pm PDT

Dinner - Invited Speaker: David Abramson, Director, Centre for Research Computing — The University of Queensland Data Centric Debugging: Scaling to Infinity and Beyond? Great HallDavid Abramson

7:00am PDT

Breakfast Great Hall

8:30am PDT

Invited Speaker: Wen-mei Hwu, University of Illinois — What is driving heterogeneity in HPC? HomesteadWen-mei Hwu

9:00am PDT

Invited Speaker: Paul Morin, Director, Polar Geospatial Center HomesteadPaul Morin

10:00am PDT

Break Homestead Lobby

10:30am PDT

[Biosciences] Alexander Moffett (PI: Diwakar Shukla): Computational Ancestral Gene Resurrection for investigating activation mechanisms of cellular signaling proteins Heritage IAlexander Moffett [Fluid Systems] Varvara Zemskova: Modeling the Ocean Energetics Through Horizontal Convection Heritage IIVarvara Zemskova [Physics] David Ceperly: Hydrogen under Extreme Conditions LandmarkDavid Ceperley

11:00am PDT

[Biosciences] Till Rudack (PI: Klaus Schulten): Molecular dynamics simulations of large macromolecular complexes Heritage ITill Rudack [Fluid Systems] Sarma Rani: Effects of Forcing Scheme on the Flow and the Relative Motion of Inertial Particles in DNS of Isotropic Turbulence Heritage IISarma Rani [Geophysics] Christine Goulet (PI: Thomas Jordan): Physics-based Strong Ground Motion Simulations Using Blue Waters LandmarkChristine Goulet

11:30am PDT

[Biosciences] Tyler Earnest (PI: Zaida Luthey-Schulten): Simulating ribosome biogenesis in replicating whole cells Heritage ITyler Earnest [Materials Science] Mohammad Heiranian (PI: Narayana Aluru): Molybdenum disulfide (MoS2) as a novel 2D nano-porous membrane for water desalination Heritage IIMohammad Heiranian [Engineering] Joshua Anderson (PI: Sharon Glotzer): Dissipative particle dynamics simulations of star polymer microdroplets LandmarkJoshua Anderson

12:00pm PDT

Lunch Homestead Lawn

1:30pm PDT

Tutorial - Blue Waters Topology HomesteadJeremy Enos • Juan Galvez Garcia

2:30pm PDT

Tutorial - CPU and GPU Performance Programming (part 1) HomesteadGalen Arnold • Simon Garcia De Gonzalo

3:00pm PDT

Break Great Hall Foyer

3:30pm PDT

Tutorial - CPU and GPU Performance Programming (part 2) HomesteadGalen Arnold • Simon Garcia De Gonzalo

4:00pm PDT

Tutorial - Parallel IO HomesteadAndriy Kot