Science at ALCF

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An example of a Category 5 hurricane simulated by the CESM at 13 km resolution Accelerated Climate Modeling for Energy
Mark Taylor, Sandia National Laboratories
INCITE 2016
100 Million Core-Hours at the ALCF
Earth Science
Vorticity contours colored by speed from a detached eddy simulation of flow around a high lift multi-element wing at maximum lift Adaptive Detached Eddy Simulation of a High Lift Wing with Active Flow Control
Kenneth Jansen, University of Colorado, Boulder
INCITE 2016
50 Million Core-Hours at the ALCF
Engineering
Model of a thin film Nafion ionomer (green translucent surface) in a fuel cell membrane/catalyst interface Charge Transport in Thin Film Ionomers
Gregory Voth, University of Chicago
INCITE 2016
100 Million Core-Hours at the ALCF
Materials Science
A model of the aMnO2 (001) surface (side view) with lithium intercalated in the structure and an oxygen molecule adsorbed on top. Purple = Mn, red = O, green = Li. Combining High Accuracy Electronic Structure Methods to Study Surface Reactions
Maria Chan, Argonne National Laboratory
INCITE 2016
50 Million Core-Hours at the ALCF
Materials Science
Complex interfaces between nanoparticles and a solvent Computational Spectroscopy of Heterogeneous Interfaces
Giulia Galli, University of Chicago
INCITE 2016
150 Million Core-Hours at the ALCF
Materials Science
The field displays the complex dynamics of the velocity field Convective Turbulence in Liquid Gallium and Sodium
Janet Scheel, Occidental College
INCITE 2016
80 Million Core-Hours at the ALCF
Engineering
Simulation of cosmic reionization Cosmic Reionization On Computers
Nickolay Gnedin, Fermilab
INCITE 2016
65 Million Core-Hours at the ALCF
Physics
Cosmological Simulations for Large-Scale Sky Surveys
Salman Habib, Argonne National Laboratory
INCITE 2016
80 Million Core-Hours at the ALCF
Physics
Sample slice of the instantaneous density field Direct Numerical Simulation of Compressible, Turbulent Flow
Jonathan Poggie, Purdue University
INCITE 2016
150 Million Core-Hours at the ALCF
Engineering
Initiation of cloud cavitation collapse for 50,000 bubbles Direct Numerical Simulations and Robust Predictions of Cloud Cavitation Collapse
Petros Koumoutsakos, ETH Zurich
INCITE 2016
72 Million Core-Hours at the ALCF
Engineering
Dynamic and Adaptive Parallel Programming for Exascale Research
Robert Harrison, Stony Brook University
INCITE 2016
20 Million Core-Hours at the ALCF
Computer Science
hydrogen atom moving through gold Electronic Response to Particle Radiation in Condensed Matter
Andre Schleife, University of Illinois at Urbana-Champaign
INCITE 2016
70 Million Core-Hours at the ALCF
Materials Science
Large eddy simulation prediction of instantaneous O2 mass fraction in a hypothetical commercial scale 1000 MW, Ultra Super-Critical (USC) coal boiler Evaluation of a 1000 MW Commercial Ultra Super-Critical Coal Boiler
Martin Berzins, University of Utah
INCITE 2016
280 Million Core-Hours at the ALCF
Chemistry
Three-dimensional view of shock reflection in a square tube First-Principles Simulations of High-Speed Combustion and Detonation
Alexei Khokhlov, The University of Chicago
INCITE 2016
140 Million Core-Hours at the ALCF
Chemistry
3D visualization of convective cells at the outer boundary of a solar convection simulation run, using Mira Frontiers in Planetary and Stellar Magnetism Through High-Performance Computing
Jonathan Aurnou, University California, Los Angeles
INCITE 2016
150 Core-Hours at the ALCF
Earth Science
The image illustrates how protons, neutrons, and other hadrons formed from quarks and gluons during the QCD transition as the universe expanded Fundamental Properties of QCD Matter produced at RHIC and the LHC
Claudia Ratti, University of Houston
INCITE 2016
100 Million Core-Hours at the ALCF
Physics
Orange, yellow, and white colors on this map of California reveal regions where strong ground shaking would occur during a possible magnitude-8 earthquake on the San Andreas Fault High Frequency Ground Motion Simulation for Seismic Hazard Analysis
Thomas Jordan, University of Southern California
INCITE 2016
90 Million Core-Hours at the ALCF
Earth Science
This visualization shows the increased plasma density inside flux ropes Kinetic Simulations of Relativistic Radiative Magnetic Reconnection
Dmitri Uzdensky, University of Colorado, Boulder
INCITE 2016
90 Million Core-Hours at the ALCF
Physics
Turbulent flow going through a multi-hole coupon geometry Large Eddy Simulations of Combustor Liner Flows
Anne Dord, GE Aviation
INCITE 2016
100 Million Core-Hours at the ALCF
Engineering
The form factor for the decay of a kaon into a pion and two leptons Lattice QCD
Paul Mackenzie, Fermilab
INCITE 2016
180 Million Core-Hours at the ALCF
Physics
Snapshot of the global structure of a radiation-dominated accretion flow around a black hole computed using the Athena++ code Magnetohydrodynamic Models of Accretion Including Radiation Transport
James Stone, Princeton University
INCITE 2016
47 Million Core-Hours at the ALCF
Physics
Multiscale Simulations of Human Pathologies
George Karniadakis, Brown University
INCITE 2016
50 Million Core-Hours at the ALCF
Biological Sciences
Projections of the 3D dynamic spontaneous fission path Nuclear Structure and Nuclear Reactions
James Vary, Iowa State University
INCITE 2016
80 Million Core-Hours at the ALCF
Physics
 Allgather implementations on 32K BG/P cores, highlighting the "bucket" algorithm from UIUC Performance Evaluation and Analysis Consortium (PEAC) End Station
Leonid Oliker, Lawrence Berkeley National Laboratory
INCITE 2016
45 Million Core-Hours at the ALCF
Computer Science
Magnetohydrodynamic turbulence powered by neutrino driven convection Petascale Simulation of Magnetorotational Core-Collapse Supernovae
Sean Couch, Michigan State University
INCITE 2016
100 Million Core-Hours at the ALCF
Physics
Ex-field at two different times showing the evolution of a nonlinear electron plasma wave in an SRS simulation using OSIRIS Petascale Simulations of Laser Plasma Interaction Relevant to IFE
Frank Tsung, University of California, Los Angeles
INCITE 2016
100 Million Core-Hours at the ALCF
Physics
H2 production from water using a LiAl particle Petascale Simulations of Self-Healing Nanomaterials
Rajiv Kalia, University of Southern California
INCITE 2016
180 Million Core-Hours at the ALCF
Materials Science
This so-called computational microcalorimeter was employed to determine the standard binding constant of the proteins barstar and barnase Protein-Protein Binding Specificity
Benoit Roux, University of Chicago
INCITE 2016
160 Million Core-Hours at the ALCF
Biological Sciences
DMC spin densities for antiferromagnetic states AF1 (left) and AF3 (right) QMC Simulations Database for Predictive Modeling and Theory
David Ceperley, University of Illinois at Urbana-Champaign
INCITE 2016
90 Million Core-Hours at the ALCF
Materials Science
Reactive MD Simulations of Electrochemical Oxide Interfaces at Mesoscale
Subramanian Sankaranarayanan, Argonne National Laboratory
INCITE 2016
40 Million Core-Hours at the ALCF
Materials Science
Crack propagation in a two-dimensional bilayer of amorphous silicon dioxide modeled with a polarizable interatomic potential SiO2 Fracture: Chemomechanics with a Machine Learning Hybrid QM/MM Scheme
James Kermode, University of Warwick
INCITE 2016
126 Million Core-Hours at the ALCF
Materials Science
a nitrate anion solvated by 32 water molecules State-of-the Art Simulations of Liquid Phenomena
Mark Gordon, Iowa State University
INCITE 2016
200 Million Core-Hours at the ALCF
Materials Science
A metal-binding protein designed by the Baker laboratory. Towards Breakthroughs in Protein Structure Calculation and Design
David Baker, University of Washington
INCITE 2016
120 Million Core-Hours at the ALCF
Chemistry
Image representative of this INCITE project’s objective to gain a fundamental understanding of the fluid dynamics, the electronic structure, and mechanical properties of hot solid and molten nuclear systems Unveiling the Behavior of UO2 Under Extreme Physical Conditions
Peter Littlewood, Argonne National Laboratory
INCITE 2016
75 Million Core-Hours at the ALCF
Materials Science
a Category 5 hurricane simulated by the CESM at 13 km resolution Accelerated Climate Modeling for Energy
Mark Taylor, Sandia National Laboratory
INCITE 2015
140 Million Core-Hours at the ALCF
Earth Science
Accelerator Modeling for Discovery
James Amundson, Fermilab
INCITE 2015
60 Million Core-Hours at the ALCF
Physics
Adaptive Detached Eddy Simulation of a High Lift Wing with Active Flow Control
Kenneth Jansen, University of Colorado Boulder
INCITE 2015
70 Million Core-Hours at the ALCF
Engineering
Advanced Electronic Structure Methods for Heterogeneous Catalysis and Separation of Heavy Metals
Mark Gordon, Iowa State University
ESP 2015
Chemistry
Advancing Internal Combustion Engine Simulations using Sensitivity Analysis
Sibendu Som, Argonne National Laboratory
ALCC 2015
60 Million Core-Hours at the ALCF
Engineering
ALCC: Cosmic Frontier Computational End-Station
Salman Habib, Argonne National Laboratory
ALCC 2015
65 Million Core-Hours at the ALCF
Physics
An End-Station for Intensity and Energy Frontier Experiments and Calculations
Thomas LeCompte, Argonne National Laboratory
ALCC 2015
62 Million Core-Hours at the ALCF
Physics
Anomalous Density Properties and Ion Solvation in Liquid Water: A Path-Integral Ab Initio Study
Robert A. DiStasio, Princeton University
ALCC 2015
175 Million Core-Hours at the ALCF
Chemistry
Metal nanoparticles supported on the surface of metal-oxides Catalyst Support Interactions
Frank Abild-Pedersen, Stanford University
INCITE 2015
50 Million Core-Hours at the ALCF
Chemistry
present day simulation with a 1/4 degree horizontal resolution atmosphere version of the Community Earth System Model (CESM) CESM Century-Scale Climate Experiments with a High-Resolution Atmosphere
Warren Washington, UCAR
INCITE 2015
200 Million Core-Hours at the ALCF
Earth Science
Computational Design of Interfaces for Photovoltaics
Noa Marom, Tulane University
ALCC 2015
100 Million Core-Hours at the ALCF
Chemistry
Computational Design of Novel Multiscale Concrete Rheometers
William George, National Institute of Standards and Technology
ALCC 2015
50 Million Core-Hours at the ALCF
Engineering
electronic properties of aqueous solutions of NaCl with density functional theory and hybrid functionals Computational Spectroscopy of Heterogeneous Interfaces
Giulia Galli, University of Chicago
INCITE 2015
180 Million Core-Hours at the ALCF
Materials Science
Numerical model of cosmic reionization Cosmic Reionization On Computers
Nickolay Gnedin, Fermilab
INCITE 2015
74 Million Core-Hours at the ALCF
Physics
1.1 trillion particles using HACC Cosmological Simulations for Large-Scale Sky Surveys
Salman Habib, Argonne National Laboratory
INCITE 2015
80 Million Core-Hours at the ALCF
Physics
Credible Predictive Simulation Capabilities for Advanced Clean Energy Technology Development through Uncertainty Quantification
Aytekin Gel, ALPEMI
ALCC 2015
111.5 Million Core-Hours at the ALCF
Engineering
Delivering the Department of Energy’s next-generation high resolution Earth system model
Peter Thornton, Oak Ridge National Laboratory
ALCC 2015
110 Million Core-Hours at the ALCF
Earth Science
Demonstration of the Scalability of Programming Environments By Simulating Multi-Scale Applications
Robert Voigt, Leidos Inc
ALCC 2015
127 Million Core-Hours at the ALCF
Computer Science
cavitating vapor bubbles above a solid wall Direct Numerical Simulations and Robust Predictions of Cloud Cavitation Collapse
Petros Koumoutsakos, ETH Zürich
INCITE 2015
88 Million Core-Hours at the ALCF
Engineering
Weak ignition behind a reflected shock in 2H2+O2 mixture Direct Numerical Simulations of Flame Propagation in Hydrogen-Oxygen Mixtures in Closed Vessels
Alexei Khokhlov, University of Chicago
ESP 2015
Chemistry
Autoignition of a turbulent hydrogen jet injected into hot oxygen DNS/LES of Complex Turbulent Flows
Krishnan Mahesh, University of Minnesota
INCITE 2015
100 Million Core-Hours at the ALCF
Engineering
A neutron wave-function for a benchmark calculation Dynamic and Adaptive Parallel Programming for Exascale Research
Robert Harrison, Brookhaven National Laboratory
INCITE 2015
15 Million Core-Hours at the ALCF
Computer Science
Electronic Structure Based Discovery of Hybrid Photovoltaic Materials on Next-Generation HPC Platforms
Volker Blum, Duke University
ESP 2015
Materials Science
Extreme Scale Unstructured Adaptive CFD: From Multiphase Flow to Aerodynamic Flow Control
Kenneth Jansen, University of Colorado Boulder
ESP 2015
Engineering
First Principles Large Scale Simulations of Interfaces for Energy Conversion and Storage
Marco Govoni, University of Chicago
ALCC 2015
75 Million Core-Hours at the ALCF
Materials Science
High-performance calculations of nanoparticles and aqueous systems for energy applications First-Principles Simulations of Functional Materials for Energy Conversion
Giulia Galli (Co-PIs: Francois Gygi, University of California, Davis, and Marco Govoni, Argonne National Laboratory), Argonne National Laboratory/University of Chicago
ESP 2015
Materials Science
Three-dimensional reactive Navier-Stokes direct numerical simulation of a flame acceleration First-Principles Simulations of High-Speed Combustion and Detonation
Alexei Khokhlov, The University of Chicago
INCITE 2015
150 Million Core-Hours at the ALCF
Chemistry
Flow, Mixing and Combustion of Transient Turbulent Gaseous Jets in Confined Cylindrical Geometries
Christos Frouzakis, Swiss Federal Institute of Technology Zurich (ETHZ)
ESP 2015
Engineering
Free Energy Landscapes of Membrane Transport Proteins
Benoit Roux, Argonne National Laboratory/University of Chicago
ESP 2015
Biological Sciences
image is a schematic of Earth interior and some magnetic field lines from a model Frontiers in Planetary and Stellar Magnetism through High-Performance Computing
Jonathan Aurnou, University of California, Los Angeles
INCITE 2015
83 Million Core-Hours at the ALCF
Earth Science
Hadronic Light-By-Light Scattering Contribution to the Muon Anomalous Magnetic Moment from Lattice QCD with Chiral Fermions
Thomas Blum, University of Connecticut
ALCC 2015
175 Million Core-Hours at the ALCF
Physics
Ground motion simulations reveal regions at risk High Frequency Ground Motion Simulation for Seismic Hazard Analysis
Thomas Jordan, Southern California Earthquake Center
INCITE 2015
48 Million Core-Hours at the ALCF
Earth Science
High-Fidelity Computations of Fuel Assemblies Subjected to Seismic Loads
Elias Balaras, George Washington University
ALCC 2015
34 Million Core-Hours at the ALCF
High-Fidelity Computations of Fuel Assemblies Subjected to Seismic Loads
Elias Balaras, George Washington University
ALCC 2015
34 Million Core-Hours at the ALCF
Engineering
Plasma density fluctuation from large amplitude nonlinear turbulence in the tokamak edge region High-fidelity Simulation of Tokamak Edge Plasma Transport
Choong-Seock Chang, Princeton Plasma Physics Laboratory
INCITE 2015
100 Million Core-Hours at the ALCF
Physics
Large Eddy Simulations of a GE CFM combustor, temperature distribution and liquid fuel droplets Large Eddy Simulations of Combustor Liner Flows
Anne Dord, GE Global Research
INCITE 2015
89 Million Core-Hours at the ALCF
Engineering
Large Scale Ab-Initio Simulation of Crystalline Defects in Mg-alloys
Kaushik Bhattacharya, Caltech
ALCC 2015
20 Million Core-Hours at the ALCF
Materials Science
Large-Eddy Simulation of the Bachalo-Johnson Flow, with Shock-Induced Separation
Philippe Spalart, Boeing
INCITE 2015
135 Million Core-Hours at the ALCF
Engineering
Large-Eddy Simulation of Turbine Internal Cooling Passages
Gustavo Ledezma, General Electric
ALCC 2015
6 Million Core-Hours at the ALCF
Engineering
Digital reconstruction of pyramidal cells Large-Scale Simulation of Brain Tissue: Blue Brain Project, EPFL
Fabien Delalondre, Ecole Federale Polytechnique de Lausanne
ESP 2015
Biological Sciences
form factor for the decay of a kaon into a pion and two leptons Lattice QCD
Paul Mackenzie, Fermilab
INCITE 2015
180 Million Core-Hours at the ALCF
Physics
Multiscale Simulations of Human Pathologies
George Karniadakis, Brown University
INCITE 2015
45 Million Core-Hours at the ALCF
Biological Sciences
Simulated cluster strong lensing image based on a large halo extracted from the Outer Rim simulation Next-Generation Cosmology Simulations with HACC: Challenges from Baryons
Katrin Heitmann, Argonne National Laboratory
ESP 2015
Physics
A snapshot of a liquid water simulation performed with DFT Non-covalent Bonding in Complex Molecular Systems with Quantum Monte Carlo
Dario Alfè, University College London
INCITE 2015
68 Million Core-Hours at the ALCF
Materials Science
Nuclear Structure and Nuclear Reactions
James Vary, Iowa State University
INCITE 2015
100 Million Core-Hours at the ALCF
Physics
Parameter Studies of Boussinesq Flows
Susan Kurien, Los Alamos National Laboratory
INCITE 2015
44 Million Core-Hours at the ALCF
Engineering
Magnetic field generation in a collisionless shock Particle Acceleration in Shocks: From Astrophysics to Laboratory In Silico
Frederico Fiuza, Lawrence Livermore National Laboratory
INCITE 2015
110 Million Core-Hours at the ALCF
Physics
Performance Analysis, Modeling and Scaling of HPC Applications and Tools
Abhinav Bhatele, Lawrence Livermore National Laboratory
ALCC 2015
20.1 Million Core-Hours at the ALCF
Computer Science
Allgather implementations on 32K BG/P cores, highlighting the "bucket" algorithm from UIUC. Performance Evaluation and Analysis Consortium End Station
Leonid Oliker, Lawrence Berkeley National Laboratory
INCITE 2015
45 Million Core-Hours at the ALCF
Computer Science
3D MHD simulations of a rapidly-rotating, highly-magnetized star Petascale Simulation of Magnetorotational Core-Collapse Supernovae
Sean Couch, California Institute of Technology
INCITE 2015
50 Million Core-Hours at the ALCF
Physics
Petascale Simulations of Laser Plasma Interaction Relevant to IFE
Frank Tsung, University of California, Los Angeles
INCITE 2015
90 Million Core-Hours at the ALCF
Physics
simulation of the oxidation of a fractured alumina matrix embedded with silicon carbide nanoparticles Petascale Simulations of Self-Healing Nanomaterials
Rajiv Kalia, University of Southern California
INCITE 2015
180 Million Core-Hours at the ALCF
Materials Science
Portable Application Development for Next Generation Supercomputer Architectures
Tjerk Straatsma, Oak Ridge National Laboratory
ALCC 2015
60 Million Core-Hours at the ALCF
Computer Science
Predictive Materials Modeling for Li-Air Battery Systems
Larry Curtiss, Argonne National Laboratory
INCITE 2015
50 Million Core-Hours at the ALCF
Materials Science
Predictive Modeling of Functional Nanoporous Materials
J. Ilja Siepmann, University of Minnesota
ALCC 2015
120 Million Core-Hours at the ALCF
Materials Science
PT -symmetric Quantum Mechanics for Real-time Electron Transport Simulations
Hanning Chen, George Washington University
ALCC 2015
16 Million Core-Hours at the ALCF
Chemistry
CO monoxide adsorbs on the Pt (111) surface QMC Simulations DataBase for Predictive Theory and Modeling
David Ceperley, University of Illinois at Urbana–Champaign
INCITE 2015
100 Million Core-Hours at the ALCF
Materials Science
Blue Gene/Q scaling Quantum Monte Carlo Calculations in Nuclear Theory
Steven Pieper, Argonne National Laboratory
ESP 2015
Physics
Quark Flavors and Conserved Charges at Finite Density in the QCD Phase Diagram
Rene Bellwied, University of Houston
INCITE 2015
150 Million Core-Hours at the ALCF
Physics
molecular dynamics demonstrating the sintering mechanism under the influence of e-field Reactive MD Simulations of Electrochemical Oxide Interfaces at Mesoscale
Subramanian Sankaranarayanan, Argonne National Laboratory
INCITE 2015
40 Million Core-Hours at the ALCF
Materials Science
Revealing the Reversible Electrodeposition Mechanism in Multivalent-ion Batteries
Gerbrand Ceder, Massachusetts Institute of Technology,
ALCC 2015
70 Million Core-Hours at the ALCF
Materials Science
Streamlines from an early time step of the Rayleigh-Taylor instability Scalable System Software for Parallel Programming
Robert Latham, Argonne National Laboratory
INCITE 2015
25 Million Core-Hours at the ALCF
Computer Science
Separated turbulent flow over a S809 airfoil Scale-Resolving Simulations of Wind Turbines with SU2
Juan J. Alonso, Stanford University
ESP 2015
Engineering
Simulation of Correlated Electrons for Superconducting Materials
Lucas Wagner, University of Illinois
INCITE 2015
106 Million Core-Hours at the ALCF
Materials Science
SiO2 Fracture: Chemomechanics with a Machine Learning Hybrid QM/MM Scheme SiO2 Fracture: Chemomechanics with a Machine Learning Hybrid QM/MM Scheme
James Kermode, King's College London
INCITE 2015
125 Million Core-Hours at the ALCF
Materials Science
State-of-the Art Simulations of Liquid Phenomena
Mark Gordon, Iowa State University
INCITE 2015
200 Million Core-Hours at the ALCF
Materials Science
Molecular details of the occlusion process in the ATP-driven calcium pump SERCA Studies of Large Conformational Changes in Biomolecular Machines
BenoȊt Roux, University of Chicago
INCITE 2015
120 Million Core-Hours at the ALCF
Biological Sciences
The Hadronic Contribution to the Anomalous Magnetic Moment of the Muon
Paul Mackenzie, Fermilab
ESP 2015
Physics
Toward a Longer-Life Core: Thermal-Hydraulic CFD Simulations of Deformed Fuel Assemblies
Elia Merzari, Argonne National Laboratory
ALCC 2015
72 Million Core-Hours at the ALCF
Engineering
Hemagglutinin (orange) is an influenza surface protein responsible for viral invasion and infection of cells Towards Breakthroughs in Protein Structure Calculation and Design
David Baker, University of Washington
INCITE 2015
80 Million Core-Hours at the ALCF
Chemistry
Understanding Helium-Hydrogen Plasma Mediated Tungsten Surface Response to Predict Fusion Plasma Facing Component Performance in ITER
Brian Wirth, University of Tenneesee
ALCC 2015
80 Million Core-Hours at the ALCF
Materials Science
Validation of RAP/HRRR for the Wind Forecast Improvement Project II
Joe Olson, NOAA
ALCC 2015
15 Million Core-Hours at the ALCF
Earth Science
Validation Simulations of Macroscopic Burning-Plasma Dynamics
Jacob King, Tech-X
ALCC 2015
40 Million Core-Hours at the ALCF
Physics
Full span view of the flow past a vertical tail assembly of a commercial aircraft with active flow control at Re=360,000. Adaptive Detached Eddy Simulation of a High-Lift Wing with Active Flow Control
Kenneth Jansen, University of Colorado
INCITE 2014
66 Million Core-Hours at the ALCF
Engineering
Amplitude Modulation of Wind Turbine Noise
Sanjiva Lele, Stanford University
ALCC 2014
36.5 Million Core-Hours at the ALCF
Engineering
An early design of an artificial peptide Applying Breakthroughs in Protein Structure Calculation to the Creation of Designer Enzymes
David Baker, University of Washington
ALCC 2014
200 Million Core-Hours at the ALCF
Biological Sciences
A portion of the 1/4 degree grid global grid is shown over the southeast part of the United States. CESM Century-Scale Climate Experiments with a High-Resolution Atmosphere
Warren Washington, University Corporation for Atmospheric Research (UCAR)
INCITE 2014
102.8 Million Core-Hours at the ALCF
Earth Science
Transient pH on calcite grains in capillary tube experiment. 1 billion grid points computed on 48K cores. 1 micron resolution. Chombo-Crunch: Modeling Pore-Scale Reactive Transport in Carbon Sequestration
David Trebotich, Lawrence Berkeley National Laboratory
INCITE 2014
80 Million Core-Hours at the ALCF
Earth Science
NOx prediction in a swirl-type DLN combustor Combustion Stability in Complex Engineering Flows
Lee Shunn, Cascade Technologies
INCITE 2014
100 Million Core-Hours at the ALCF
Engineering
Composite Higgs Theory Beyond the Standard Model and the 14 TeV Upgrade of the Large Hadron Collider
Julius Kuti, University of California, San Diego
ALCC 2014
88.7 Million Core-Hours at the ALCF
Physics
Optimized structure Computational Actinide Chemistry: Reliable Predictions and New Concepts
David Dixon, University of Alabama
INCITE 2014
100 Million Core-Hours at the ALCF
Chemistry
Suspended particles in a rheometer Computational Design of Novel Multiscale Concrete Rheometers
William George, National Institute of Standards and Technology (NIST)
INCITE 2014
40 Million Core-Hours at the ALCF
Materials Science
Unconventional superconductors Correlated Electrons in Photoactive and Superconducting Materials
Lucas Wagner, University of Illinois at Champaign-Urbana
INCITE 2014
60 Million Core-Hours at the ALCF
Materials Science
Cosmic Frontier Computational End‐Station
Salman Habib, Argonne National Laboratory
ALCC 2014
100 Million Core-Hours at the ALCF
Physics
Cosmological Simulations for Large-Scale Sky Surveys
Salman Habib, Argonne National Laboratory
INCITE 2014
100 Million Core-Hours at the ALCF
Physics
Delivering the Department of Energy's Next‐Generation High‐Resolution Earth System Model
Peter Thornton, Oak Ridge National Laboratory
ALCC 2014
107 Million Core-Hours at the ALCF
Earth Science
Instantaneous velocity magnitude in a flow through an open valve in a valve/piston assembly. DNS of Forced- and Auto-Ignition in Spherical and Engine-Like Geometries
Christos Frouzakis, Swiss Federal Institute of Technology Zurich
INCITE 2014
100 Million Core-Hours at the ALCF
Chemistry
Sample multi-resolution adaptive decomposition of a function and flow of data associated with compression of the representation. Dynamic and Adaptive Parallel Programming for Exascale Research
Robert Harrison, Brookhaven National Laboratory
INCITE 2014
20 Million Core-Hours at the ALCF
Computer Science
Picture shows a numerically generated pseudo-schlieren image of the onset of a detonation in a turbulent boundary layer. First-Principles Simulations of High-Speed Combustion and Detonation
Alexei Khokhlov, The University of Chicago
INCITE 2014
150 Million Core-Hours at the ALCF
Chemistry
Ground motion simulations reveal regions at risk of strong shaking during a possible magnitude-8 earthquake on the San Andreas fault High Frequency Physics-Based Earthquake System Simulations
Thomas Jordan, University of Southern California
INCITE 2014
64.2 Million Core-Hours at the ALCF
Earth Science
Plasma density fluctuation from large amplitude nonlinear turbulence in the tokamak edge region, obtained from the gyrokinetic code XGC1 High-Fidelity Simulation of Tokamak Edge Plasma Transport
Choong-Seock Chang, Princeton Plasma Physics Laboratory
INCITE 2014
100 Million Core-Hours at the ALCF
Physics
A plot of precipitable water (gray scale) and precipitation rate (colors) in a simulation of the Earth's atmosphere. High-Resolution Simulation for Climate Means, Variability, and Extreme
Mark Taylor, Sandia National Laboratories
INCITE 2014
50 Million Core-Hours at the ALCF
Earth Science
Hobbes: Operating System and Runtime Research for Extreme Scale
Ron Brightwell, Sandia National Laboratories
ALCC 2014
5 Million Core-Hours at the ALCF
Computer Science
Example of a water pathway that forms in polyelectrolyte membranes connecting two hydrophilic (water) regions Influence of Morphology on Proton Transport in Proton Exchange Membrane
Gregory Voth, University of Chicago / Argonne National Laboratory
ALCC 2014
57.6 Million Core-Hours at the ALCF
Chemistry
Synergia simulation of a bunched beam including particles (green) and self-fields (purple). Intensity-Dependent Dynamics in Fermilab and CERN Accelerators
James Amundson, Fermilab
INCITE 2014
50 Million Core-Hours at the ALCF
Physics
Interfaces in Organic and Hybrid Photovoltaics
Noa Marom, Tulane University
ALCC 2014
75 Million Core-Hours at the ALCF
Materials Science
A systematization of a lithium atom (yellow) immersed into an aqueous environment Ion Solvation, Catalytic Interfaces, and Extreme Aqueous Environments: An Ab Initio Study of Liquid Water
Robert A. DiStasio Jr., Princeton University
ALCC 2014
350 Million Core-Hours at the ALCF
Physics
Electrostatic potential in a particle-in-cell simulation of a tokamak plasma. Kinetic Simulations of Fusion Energy Dynamics at the Extreme Scale
William Tang, Princeton University
INCITE 2014
50 Million Core-Hours at the ALCF
Physics
Large Eddy Simulations of a GE CFM combustor, temperature distribution and liquid fuel droplets. Large Eddy Simulations of Combustor Liner Flows
Anne Dord, GE Global Research
INCITE 2014
75 Million Core-Hours at the ALCF
Engineering
Large scale quantum simulations of electrode-electrolyte interfaces
Giulia Galli, University of Chicago
ALCC 2014
35 Million Core-Hours at the ALCF
Materials Science
Large-Scale Turbulent Clean Coal Combustion
Martin Berzins, University of Utah
ALCC 2014
10 Million Core-Hours at the ALCF
Chemistry
This diagram illustrates the wide range of distance scales that must be understood before the calculations of the decay of a kaon into two pions can be performed. Lattice QCD
Paul Mackenzie, Fermi National Accelerator Laboratory
INCITE 2014
240 Million Core-Hours at the ALCF
Physics
Molecular Engineering through Free Energy Mapping
Juan de Pablo, University of Chicago
INCITE 2014
60 Million Core-Hours at the ALCF
Materials Science
brain aneurysm Multiscale Simulations of Human Pathologies
George Karniadakis, Brown University
INCITE 2014
45 Million Core-Hours at the ALCF
Biological Sciences
8 million atom molecular dynamics simulation Nanostructure‐enhanced Chemical Reactivity and Detonation in Energetic Materials
Aidan Thompson, Sandia National Laboratories
ALCC 2014
80 Million Core-Hours at the ALCF
Materials Science
Non-Covalent Bonding in Complex Molecular Systems with Quantum Monte Carlo
Dario Alfe, University College London
INCITE 2014
56 Million Core-Hours at the ALCF
Materials Science
Slice of the translationally-invariant proton hexadecapole density of the ground state of 8Li, Nuclear Structure and Nuclear Reactions
James Vary, Iowa State University
INCITE 2014
100 Million Core-Hours at the ALCF
Physics
Parameter Studies of Boussinesq Flows
Susan Kurien, Los Alamos National Laboratory
INCITE 2014
50 Million Core-Hours at the ALCF
Engineering
Magnetic field generation in a collisionless shock Particle Acceleration in Shocks: From Astrophysics to Laboratory In Silico
Frederico Fiuza, Lawrence Livermore National Laboratory
INCITE 2014
120 Million Core-Hours at the ALCF
Physics
Allgather implementations on 32K BG/P cores, highlighting the bucket algorithm from UIUC Performance Evaluation and Analysis Consortium (PEAC) End Station
Leonid Oliker, Lawrence Berkeley National Laboratory
INCITE 2014
30 Million Core-Hours at the ALCF
Computer Science
Petascale Simulations in Support of CESAR
Elia Merzari, Argonne National Laboratory
ALCC 2014
80 Million Core-Hours at the ALCF
Engineering
A snapshot of turbulent magnetic field lines (red) inside a coronal hole that expands from a small patch on the solar surface to 5 solar radii Petascale Simulations of Inhomogeneous Alfvén Turbulence in the Solar Wind
Jean C. Perez, University of New Hampshire
INCITE 2014
100 Million Core-Hours at the ALCF
Physics
An image of a self-healing ceramic nanocomposite Petascale Simulations of Self-Healing Nanomaterials
Rajiv Kalia, University of Southern California
INCITE 2014
200 Million Core-Hours at the ALCF
Materials Science
Prediction and Design of Energy Materials by Petascale Evolutionary Algorithm Simulations
Giancarlo Trimarchi, Northwestern University
ALCC 2014
30 Million Core-Hours at the ALCF
Materials Science
swirling injector Predictive Large‐Eddy Simulation of Jet Fuel Atomization, High‐Lift Airframes, and Reacting Supersonic Turbulent Flows on Unstructured Grids
Parviz Moin, Stanford University
ALCC 2014
120 Million Core-Hours at the ALCF
Engineering
The electron density obtained from a density functional theory (DFT) calculation of lithium oxide performed with the GPAW code Predictive Materials Modeling for Li-Air Battery Systems
Larry Curtiss, Argonne National Laboratory
INCITE 2014
100 Million Core-Hours at the ALCF
Materials Science
Researchers at Argonne, Purdue, and Oak Ridge are studying the properties of catalytic nanoparticles on graphene supports using Quantum Monte Carlo methods. QMC Simulations Database for Predictive Modeling and Theory
Jeongnim Kim, Oak Ridge National Laboratory
INCITE 2014
100 Million Core-Hours at the ALCF
Materials Science
A gas phase oxidation leading to formation of hollow oxide iron nanoparticle. Reactive MD Simulations of Electrochemical Oxide Interfaces at Mesoscale
Subramanian Sankaranarayanan, Argonne National Laboratory
INCITE 2014
40 Million Core-Hours at the ALCF
Materials Science
Revealing the Reversible Electrodeposition Mechanism in Multivalent-ion Batteries
Gerbrand Ceder, Massachusetts Institute of Technology
ALCC 2014
98 Million Core-Hours at the ALCF
Materials Science
Scalable System Software for Parallel Programming
Robert Latham, Argonne National Laboratory
INCITE 2014
25 Million Core-Hours at the ALCF
Computer Science
Simulation of Large Hadron Collider Events Using Leadership Computing
Thomas LeCompte, Argonne National Laboratory
ALCC 2014
50 Million Core-Hours at the ALCF
Physics
A volume visualization of the laser light that has been backscattered by Stimulated Raman Scattering Simulation of Laser-Plasma Interaction in National Ignition Facility Experiments
Steven Langer, Lawrence Livermore National Laboratory
INCITE 2014
200 Million Core-Hours at the ALCF
Physics
SiO2 Fracture: Chemomechanics with a Machine-Learning Hybrid QM/MM Scheme
James Kermode, King's College London
INCITE 2014
125 Million Core-Hours at the ALCF
Materials Science
Pressure profile of a deflagration to detonation transition in an array of tightly packed PBX9501 cylinders confined by symmetric boundaries on all sides. Solving Petascale Public Health and Safety Problems Using Uintah
Martin Berzins, University of Utah
INCITE 2014
200 Million Core-Hours at the ALCF
Chemistry
The Src-family of kinases are important enzymes for cellular signaling that can transfer a phosphoryl group from ATP to a target protein Studies of Large Conformational Changes in Biomolecular Machines
Benoît Roux, The University of Chicago
INCITE 2014
55 Million Core-Hours at the ALCF
Biological Sciences
Velocity magnitude distribution in a flow through the 25-pin swirl-vane spacer grid of Matis benchmark Thermal Hydraulic Modeling: Cross-Verification, Validation, and Co-Design
Paul Fischer, Argonne National Laboratory
INCITE 2014
60 Million Core-Hours at the ALCF
Physics
Display of the emission spectrum of a single heavy ion collision recorded with the ALICE detector at the LHC at a collision energy of 2.76 TeV per nucleon Thermodynamics of Quark Flavors from Lattice QCD
Rene Bellwied, University of Houston
INCITE 2014
120 Million Core-Hours at the ALCF
Physics
Turbulent Multiphase Flows for Nuclear Reactor Safety
Igor A. Bolotnov, North Carolina State University
ALCC 2014
76.8 Million Core-Hours at the ALCF
Engineering
Contours of the temperature (left) and magnitude of velocity (right) for a simulation of RBC for a Rayleigh number of 1x10^7 and a Prandtl number of 0.021 Turbulent Rayleigh-Bénard Convection at High Rayleigh and Low Prandtl Numbers
Janet Scheel, Occidental College
INCITE 2014
40 Million Core-Hours at the ALCF
Materials Science
Understanding Helium Plasma Mediated Tungsten Surface Response to Better Predict Fusion Plasma Facing Component Performance in ITER
Brian Wirth, University of Tennessee
ALCC 2014
66 Million Core-Hours at the ALCF
Physics
Understanding Secondary Motions and Their Impact in Modeling Turbulent Flows
Hassan Nagib, Illinois Institute of Technology
ALCC 2014
11 Million Core-Hours at the ALCF
Engineering
Isosurface of temperature showing the flame wrinkling and acceleration after its interaction with obstacles during the simulation on an explosion Upscaling Laws in Premixed Explosions
Thierry Poinsot, CERFACS
INCITE 2014
86 Million Core-Hours at the ALCF
Chemistry
Validation Studies of Gyrokinetic Simulations to Understand the Coupling of Ion and Electron Scale Turbulence in Tokamak Plasmas
Christopher Holland, University of California, San Diego
ALCC 2014
90 Million Core-Hours at the ALCF
Physics
Vibrational and Optical Spectroscopy of Electrolyte/Solid Interfaces
Giulia Galli, The University of Chicago
INCITE 2014
70 Million Core-Hours at the ALCF
Chemistry
A systematization of a lithium atom (yellow) immersed into an aqueous environment. Ab Initio Quantum Liquid Water and Aqueous Ionic Solutions
Robert A. DiStasio Jr. , Princeton University
ALCC 2013
250 Million Core-Hours at the ALCF
Physics
Multiple-bunch simulation of the Fermilab Booster particle accelerator Accelerator Simulations for the Intensity Frontier of Particle Physics
James Amundson, Fermilab
INCITE 2013
80 Million Core-Hours at the ALCF
Physics
Atomistic simulations of Nanoscale Oxides and Oxide Interfaces
Subramanian Sankaranarayanan, Argonne National Laboratory
ALCC 2013
120 Million Core-Hours at the ALCF
Materials Science
CAM5 hi-resolution simulations Attributing Changes in the Risk of Extreme Weather and Climate
Michael Wehner, Lawrence Berkeley National Laboratory
INCITE 2013
150 Million Core-Hours at the ALCF
Earth Science
Transient pH on calcite grains in capillary tube experiment. 1 billion grid points computed on 48K cores. 1 micron resolution. Chombo-Crunch: Advanced Simulation of Subsurface Flow and Reactive Transport Processes Associated with Carbon Sequestration
David Trebotich, Lawrence Berkeley National Laboratory
ALCC 2013
80 Million Core-Hours at the ALCF
Earth Science
Community Atmosphere Model (CAM5) Climate-Science Computational Development Team: The Climate End Station II
Warren Washington, University Corporation for Atmospheric Research
INCITE 2013
215 Million Core-Hours at the ALCF
Earth Science
Instantaneous contours of temperature from large eddy simulation Combustion Stability in Complex Engineering Flows
Lee Shunn, Cascade Technologies, Inc.
INCITE 2013
35 Million Core-Hours at the ALCF
Engineering
nucleosome 1KX5 Computational Studies of Nucleosome Stability
George Schatz, Northwestern University
INCITE 2013
20 Million Core-Hours at the ALCF
Biological Sciences
outer rim simulation Computing the Dark Universe
Salman Habib, Argonne National Laboratory
INCITE 2013
40 Million Core-Hours at the ALCF
Physics
potential source faults for Southern California CyberShake 3.0: Physics-based Probabilistic Seismic Hazard Analysis
Thomas Jordan, University of Southern California
INCITE 2013
68 Million Core-Hours at the ALCF
Earth Science
diagram Developing and Testing Future Applications and Operating Systems for Exascale
Maya Gokhale, Lawrence Livermore National Laboratory
INCITE 2013
50 Million Core-Hours at the ALCF
Computer Science
Direct Numerical Simulations of High Reynolds Number Turbulent Channel Flow
Robert Moser, University of Texas
INCITE 2013
175 Million Core-Hours at the ALCF
Engineering
Does A Turbulent Duct Flow Ever Become Two-Dimensional
Hassan Nagib, Illinois Institute of Technology, KTH Mechanics, Sweden
ALCC 2013
11 Million Core-Hours at the ALCF
Engineering
Conformational dynamics across lower critical solution temperature in a polymer brush structure grafted on metal nanoparticle. Dynamics of Conformational Transition in Polymer Grafted Nanoparticles
Subramanian Sankaranarayanan, Argonne National Laboratory
ALCC 2013
170 Million Core-Hours at the ALCF
Materials Science
Enabling Green Energy and Propulsion Systems via Direct Noise Computation
Umesh Paliath, GE Global Research
INCITE 2013
105 Million Core-Hours at the ALCF
Engineering
Evaluation of Mesoscale Atmospheric Model for Contrail Cirrus Simulations
Roberto Paoli, CERFACS
INCITE 2013
25 Million Core-Hours at the ALCF
Earth Science
First Principles Investigations of Adsorbate-Metal Interactions: Quantum Monte Carlo and Ab Initio Molecular Dynamics Simulations
Jeffrey Greeley, Purdue University
ALCC 2013
50 Million Core-Hours at the ALCF
Materials Science
First-Principle Investigation of Oxygen Defects in Metal/Oxide/Metal Heterostructures: Structure, Energetics, and Transport in the Quantum Regime
Olle Heinonen, Argonne National Laboratory
ALCC 2013
50 Million Core-Hours at the ALCF
Materials Science
From LES to DNS of Explosions in Semi-confined Domains
Thierry Poinsot, CERFACS
INCITE 2013
20 Million Core-Hours at the ALCF
Chemistry
A visualization of the flow of concrete, a complex suspension High Fidelity Simulation of Complex Suspension Flow for Practical Rheometry
William George, National Institute of Standards and Technology
INCITE 2013
20 Million Core-Hours at the ALCF
Materials Science
Kinetic Simulations of Fusion Energy Dynamics at the Extreme Scale
William Tang, Princeton Plasma Physics Laboratory
INCITE 2013
40 Million Core-Hours at the ALCF
Physics
Large Eddy Simulation of SFR Assembly Inlets
Paul Fischer, Argonne National Laboratory, General Electric , James Tallman, Argonne National Laboratory, General Electric
ALCC 2013
60 Million Core-Hours at the ALCF
Physics
Large-Scale Computation for Discovery and Design of Excited State Phenomena in Next-Generation Energy Conversion Materials
Jeffrey B. Neaton, Lawrence Berkeley National Laboratory
ALCC 2013
23 Million Core-Hours at the ALCF
Materials Science
calculations of the decay of a kaon into two pions Lattice QCD
Paul Mackenzie, Fermilab
INCITE 2013
430 Million Core-Hours at the ALCF
Physics
MockBOSS: Calibrating Boss Dark Energy Science with HACC
Katrin Heitmann, Argonne National Laboratory
ALCC 2013
47 Million Core-Hours at the ALCF
Physics
Plastic deformation of a shock-compressed Ta Multibillion-atom MD Studies of the Mechanical Response of Nanocrystalline Ta
Timothy Germann, Los Alamos National Laboratory
INCITE 2013
20 Million Core-Hours at the ALCF
Materials Science
a continuum model Multiscale Blood Flow Simulations
George Karniadakis, Brown University
INCITE 2013
71 Million Core-Hours at the ALCF
Biological Sciences
Multiscale Modeling of Dynamic Arctic Landscapes in a Changing Climate
Richard Mills, Oak Ridge National Laboratory
ALCC 2013
30 Million Core-Hours at the ALCF
Earth Science
Illustration of the electrode-SEI Multiscale Modeling of Energy Storage Materials
Gregory A. Voth, The University of Chicago
INCITE 2013
25 Million Core-Hours at the ALCF
Materials Science
deflagration to detonation transition model Next-Generation Petascale Simulations of Type Ia Supernovae
Don Lamb, The University of Chicago
INCITE 2013
105 Million Core-Hours at the ALCF
Physics
non-covalent bonding for a range of paradigm molecular materials Non-covalent Bonding in Complex Molecular Systems with Quantum Monte Carlo
Dario Alfe, University College London
INCITE 2013
95 Million Core-Hours at the ALCF
Materials Science
ADLB (Asynchronous Dynamic Load-Balancing) version of GFMC Nuclear Structure and Nuclear Reactions
James Vary, Iowa State University
INCITE 2013
155 Million Core-Hours at the ALCF
Physics
Optimization of Complex Energy System Under Uncertainty
Mihai Anitescu, Argonne National Laboratory
INCITE 2013
14 Million Core-Hours at the ALCF
Energy Technologies
Performance Evaluation and Analysis Consortium (PEAC) End Station
Leonid Oliker, Lawrence Berkeley National Laboratory
INCITE 2013
85 Million Core-Hours at the ALCF
Computer Science
Petascale Simulation of Laser Plasma Interactions Relevant to Inertial Fusion Energy
F.S Tsung, University of California, Los Angeles
ALCC 2013
40 Million Core-Hours at the ALCF
Physics
A snapshot of turbulent magnetic field lines (red) inside a coronal hole that expands from a small patch on the solar surface to 5 solar radii Petascale Simulations of Inhomogeneous Alfven Turbulence in the Solar Wind
Jean C. Perez, University of New Hampshire
INCITE 2013
53 Million Core-Hours at the ALCF
Physics
Petascale Simulations of Stress Corrosion Cracking
Priya Vashishta, University of Southern California
INCITE 2013
240 Million Core-Hours at the ALCF
Materials Science
Large eddy simulation of the flow in a rod bundle at high Reynolds numbers. Rod bundles are a fundamental component of reactor cores. Petascale Thermal Hydraulic Simulations in Support of CESAR
Elia Merzari, Argonne National Laboratory
ALCC 2013
80 Million Core-Hours at the ALCF
Engineering
Interaction of a fast-ignition-scale laser with a dense DT plasma. Predictive Full-Scale Simulations of Fast Ignition of Fusion Targets
Frederico Fiuza, Lawrence Livermore National Laboratory
ALCC 2013
19.5 Million Core-Hours at the ALCF
Physics
electron density obtained from a density functional theory Predictive Materials Modeling for Li-Air Battery Systems
Larry Curtiss, Argonne National Laboratory
INCITE 2013
100 Million Core-Hours at the ALCF
Materials Science
NDM-1 enzyme’s structure revealed a large cavity (dark gray) capable of binding a variety of known antibiotics (shown in different colors) Protein Binding and Interaction Analysis of Human Pathogen Protein Targets
T. Andrew Binkowski, Argonne National Laboratory
ALCC 2013
22.8 Million Core-Hours at the ALCF
Biological Sciences
Streamlines from an early time step of the Rayleigh-Taylor instability Scalable System Software for Parallel Programming
Robert Latham, Argonne National Laboratory
INCITE 2013
20 Million Core-Hours at the ALCF
Computer Science
Simulation of Laser-plasma Interaction in National Ignition Facility Experiments
Steven Langer, Lawrence Livermore National Laboratory
INCITE 2013
200 Million Core-Hours at the ALCF
Physics
numerically generated pseudo-schlieren image Simulations of Deflagration-to-Detonation Transition in Reactive Gases
Alexei Khokhlov, The University of Chicago
INCITE 2013
130 Million Core-Hours at the ALCF
Chemistry
Spectral Slope of MHD Turbulence
Andrey Beresnyak, Los Alamos National Laboratory
INCITE 2013
35 Million Core-Hours at the ALCF
Physics
Typical configuration of a zwitterionic lipid bilayer membrane. Studies of Large Conformational Changes in Biomolecular Machines
Benoit Roux, The University of Chicago
INCITE 2013
55 Million Core-Hours at the ALCF
Biological Sciences
computed on Intrepid with Nek5000 Thermal Hydraulic Modeling: Cross-Verification, Validation and Co-design
Paul F. Fischer, Argonne National Laboratory
INCITE 2013
50 Million Core-Hours at the ALCF
Energy Technologies
Thermodynamics of Binding Biomass to Cellulases for Renewable Fuel
Michael Crowley, National Renewable Energy Laboratory
INCITE 2013
70 Million Core-Hours at the ALCF
Energy Technologies
Three Dimensional Simulations for Core Collapse Supernovae
Anthony Mezzacappa, Oak Ridge National Laboratory
INCITE 2013
65 Million Core-Hours at the ALCF
Physics
Towards Breakthroughs in Protein Structure Calculation and Design
David Baker, University of Washington
INCITE 2013
140 Million Core-Hours at the ALCF
Chemistry
Transformative Simulation of Shock-Generated Magnetic Fields
Milad Fatenejad, University of Chicago
INCITE 2013
40 Million Core-Hours at the ALCF
Physics
Axial velocity in Nek5000 LES simulation of 2012 OECD/NEA Matis benchmark experiment which is one of the experiments chosen for cross-verification and validation in 2013 ALCC project. U.S. Russia Collaboration on Cross-Verification and Validation in Thermal Hydraulics: Nek5000, Cfoam-CABARET, and Conv3D, Simulations of MATiS and MAX Experiments
Aleksandr Obabko, Argonne National Laboratory
ALCC 2013
44 Million Core-Hours at the ALCF
Engineering
Understanding Helium Plasma Mediated Tungsten Surface Response that Controls Plasma Facing Component Performance and Lifetime
Brian Wirth, Oak Ridge National Laboratory
ALCC 2013
7.5 Million Core-Hours at the ALCF
Physics
Simulations were carried out with the Qbox code Vibrational Spectroscopy of Liquid Mixtures and Solid/Liquid Interfaces
Giulia Galli, University of California, Davis
INCITE 2013
100 Million Core-Hours at the ALCF
Materials Science
The rectangular nozzle is shown in gray with an isosurface of temperature (gold) cut along the center plane of the nozzle showing temperature contours (red/yellow). Wall Modeling and Primary Atomization for Predictive Large-Eddy Simulation of Airframes, Jet Engines and Jet Noise
Parviz Moin, Stanford University
ALCC 2013
150 Million Core-Hours at the ALCF
Engineering
A compilation of the nuclear energy levels determined in lattice QCD in a world where up down and strange quarks have all the same mass equal to the physical strange quark mass. Ab Initio Hyper-Nuclear Physics
Kostas Orginos,
ALCC 2012
20 Million Core-Hours at the ALCF
Adaptive Detached Eddy Simulation of a Vertical Tail with Active Flow Control Adaptive Detached Eddy Simulation of a Vertical Tail with Active Flow Control
Kenneth Jansen, University of Colorado
INCITE 2012
40 Million Core-Hours at the ALCF
Engineering
Advanced Reactor Thermal Hydraulic Modeling
Paul Fischer, Argonne National Laboratory
INCITE 2012
25 Million Core-Hours at the ALCF
Energy Technologies
Atomistic Adaptive Ensemble Calculations of Eutectics of Molten Salt Mixtures
Saivenkataraman Jayaraman, Sandia National Laboratories
INCITE 2012
10,000,000 Core-Hours at the ALCF
Energy Technologies
Community Atmosphere Model Climate-Science Computational Development Team: The Climate End Station II
Warren Washington, National Center for Atmospheric Research
INCITE 2012
30,000,000 Core-Hours at the ALCF
Earth Science
CyberShake3.0: Physics-Based Probabilistic Seismic Hazard Analysis
Thomas Jordan, University of Southern California
INCITE 2012
2,000,000 Core-Hours at the ALCF
Earth Science
Direct Simulation of Fully Resolved Vaporizing Droplets in a Turbulent Flow
Said Elghobashi, University of California, Irvine
INCITE 2012
20,000,000 Core-Hours at the ALCF
Engineering
Atomistic simulations elucidating the coil-to-globule conformational changes in thermosensitive polymers. Dynamics of Conformational Transition in Thermo-Sensitive Polymers and Hydrogels
Subramanian Sankaranarayanan, Argonne National Laboratory
ALCC 2012
50 Million Core-Hours at the ALCF
Materials Science
GE propulsion systems Enabling Green Energy and Propulsion Systems via Direct Noise Computation
Umesh Paliath, GE Global Research
INCITE 2012
45,000,000 Core-Hours at the ALCF
Engineering
Energetic Aspects of CO2 Absorption by Ionic Liquids from Quantum Monte Carlo
William A. Lester, Jr. , University of California-Berkeley
INCITE 2012
4,000,000 Core-Hours at the ALCF
Chemistry
Simulated dark matter distribution for different cosmological models (colors: velocities) demonstrating the power of large-scale structure measurements to probe new physics. Exploring the Nature of the Lightest Massive Particles in the Universe
Katrin Heitmann, Argonne National Laboratory, High Energy Physics and Mathematics and Computer Science Divisions
ALCC 2012
4 Million Core-Hours at the ALCF
Physics
Fault-Oblivious Exascale Computing Environment
Maya B. Gokhale,
INCITE 2012
10,000,000 Core-Hours at the ALCF
Computer Science
High-Fidelity Simulation of Complex Suspension Flow for Practical Rheometry High-Fidelity Simulation of Complex Suspension Flow for Practical Rheometry
William George, National Institute of Standards and Technology
INCITE 2012
22 Million Core-Hours at the ALCF
Materials Science
The projected boot time of a full system, as a function of total size, up to 2M nodes. Each curve represents a given base zone size. The arrows indicate the optimal setup in terms of management-zone and base-zone sizes. HPC Colony: Adaptive System Software for Improved Resiliency and Performance
Terry Jones, Oak Ridge National Laboratory
ALCC 2012
3 Million Core-Hours at the ALCF
Computer Science
Large-Eddy Simulation of Two-Phase Flow Combustion in Gas Turbines
Thierry Poinsot, CERFACS
INCITE 2012
10,000,000 Core-Hours at the ALCF
Chemistry
Large-Eddy Simulations of Contrail-to-Cirrus Transition
Roberto Paoli, CERFACS
INCITE 2012
20,000,000 Core-Hours at the ALCF
Earth Science
Lattice QCD
Paul Mackenzie, Fermi National Accelerator Laboratory
INCITE 2012
50,000,000 Core-Hours at the ALCF
Physics
Density Functional Theory calculations are used to understand the structure and dynamics of chemical processes at water/metal interfaces. Liquid-Solid Interfaces in Electrocatalysis from First Principles
Jeffrey Greeley, Argonne National Laboratory
ALCC 2012
20 Million Core-Hours at the ALCF
Materials Science
Multiscale Blood Flow Simulations
George Karniadakis, Brown University
INCITE 2012
50,000,000 Core-Hours at the ALCF
Biological Sciences
Multiscale Modeling of Energy Storage Materials
Gregory A. Voth, University of Chicago and Argonne National Laboratory
INCITE 2012
25,000,000 Core-Hours at the ALCF
Materials Science
Optimization of Complex Energy System Under Uncertainty
Mihai Anitescu, Argonne National Laboratory
INCITE 2012
10,000,000 Core-Hours at the ALCF
Energy Technologies
Performance Evaluation and Analysis Consortium End Station
Patrick Worley, Oak Ridge National Laboratory
INCITE 2012
10,000,000 Core-Hours at the ALCF
Computer Science
Petascale Simulations of Inhomogeneous Alfven Turbulence in the Solar Wind
Jean C Perez, University of New Hampshire
INCITE 2012
10,000,000 Core-Hours at the ALCF
Physics
Petascale Simulations of Stress Corrosion Cracking
Priya Vashishta, University of Southern California
INCITE 2012
45,000,000 Core-Hours at the ALCF
Materials Science
Axial velocity distribution for 37-pin rod bundle. Petascale Thermal-Hydraulic Simulations in support of CESAR
Elia Merzari, Argonne National Laboratory
ALCC 2012
30 Million Core-Hours at the ALCF
Engineering
A metallofullerene molecule Potential Energy Surfaces for Simulating Complex Chemical Processes
Donald Truhlar, University of Minnesota , Osanna Tishchenko, University of Minnesota
INCITE 2012
15,000,000 Core-Hours at the ALCF
Chemistry
Supersonic jet exhaust from a 2:1 rectangular nozzle trimmed with 8 mechanical chevrons along the nozzle lip. Temperature contours shown. Prediction of Multiscale, Multiphysics Turbulent Flow Phenomena Using Unstructured Large Eddy Simulation
Parviz Moin, Center for Turbulence Research Stanford University
ALCC 2012
60 Million Core-Hours at the ALCF
Engineering
Protein-Ligand Interaction Simulations and Analysis
T. Andrew Binkowski, Argonne National Laboratory
INCITE 2012
10,000,000 Core-Hours at the ALCF
Biological Sciences
Scalable System Software for Performance and Productivity
Ewing Lusk, Argonne National Laboratory
INCITE 2012
5,000,000 Core-Hours at the ALCF
Computer Science
Simulations of Deflagration-to-Detonation Transition in Reactive Gases
Alexei Khokhlov, University of Chicago
INCITE 2012
20,000,000 Core-Hours at the ALCF
Chemistry
Simulations of Laser-Plasma Interactions in Targets for the National Ignition Facility and Beyond
Denise Hinkel, Lawrence Livermore National Laboratory
INCITE 2012
63,000,000 Core-Hours at the ALCF
Physics
Stochastic (w*) Convergence for Turbulent Combustion
James Glimm, Stony Brook University
INCITE 2012
35,000,000 Core-Hours at the ALCF
Engineering
Toward Exascale Computing of Type Ia and Ib,c Supernovae: V&V of Current Models
Don Lamb, University Of Chicago
INCITE 2012
40,000,000 Core-Hours at the ALCF
Physics
Towards Breakthroughs in Protein Structure Calculation and Design
David Baker, University of Washington
INCITE 2012
33,000,000 Core-Hours at the ALCF
Computer Science
Turbulent Multi-Material Mixing in the Richtmyer-Meshkov Instability
Sanjiva Lele, Stanford University
INCITE 2012
20,000,000 Core-Hours at the ALCF
Engineering
Velocity magnitude from preliminary Nek5000 simulations of "SIBERIA" experiment. U.S.-Russia Collaboration on Verification and Validation in Thermal Hydraulics: Nek5000 and Conv3D Simulation of “SIBERIA” Experiment
Aleksandr Obabko, Argonne National Laboratory
ALCC 2012
30 Million Core-Hours at the ALCF
Engineering
Advanced Test Reactor Geometry and UNIC Flux Solution; fast flux. Validation Work for Heterogeneous Nuclear Reactor Calculations
Micheal Smith, Argonne National Laboratory
ALCC 2012
30 million Core-Hours at the ALCF
Energy Technologies
Vibrational Spectroscopy of Liquid Mixtures and Solid-Liquid Interfaces
Giulia Galli, University of California, Davis
INCITE 2012
25,000,000 Core-Hours at the ALCF
Materials Science
   Scalable, Explicit Geometry, Whole-Core Nuclear Reactor Simulations Scalable, Explicit Geometry, Whole-Core Nuclear Reactor Simulations
Micheal Smith, Argonne National Laboratory
ALCC 2011
38 Million Core-Hours at the ALCF
Energy Technologies
Advanced Reactor Thermal Hydraulic Modeling
Paul Fischer, Argonne National Laboratory
INCITE 2011
25,000,000 Core-Hours at the ALCF
Energy Technologies
Advanced Simulations of Plasma Microturbulence at the Petascale and Beyond
William Tang, Princeton Plasma Physics Laboratory
INCITE 2011
8 Million Core-Hours at the ALCF
Physics
Better Catalytic System Designs through Nanoscale Research
Jeffrey Greeley, Argonne National Laboratory
INCITE 2011
15 Million Core-Hours at the ALCF
Chemistry
Detached-Eddy Simulations and Noise Predictions for Tandem Cylinders
Philippe Spalart, Boeing
INCITE 2011
45 Million Hours Core-Hours at the ALCF
Engineering
Dynamic aperture for 50 error ensembles overlaid on frequency map Direct Multiobjective Optimization of Storage Ring Lattices for the APS Upgrade and Beyond
Michael Borland, Argonne National Laboratory
ALCC 2011
36 Million Core-Hours at the ALCF
Physics
Electrocatalyst Durability from First Principles Calculations Electrocatalyst Durability from First Principles Calculations
Jeffrey Greeley,
ALCC 2011
20 Million Core-Hours at the ALCF
Chemistry
First Principles Calculations of Interfaces in Electrical Energy Storage Systems
Larry Curtiss, Argonne National Laboratory
ALCC 2011
30 Million Core-Hours at the ALCF
Energy Technologies
Infrared spectra of liquid water First Principles Simulations of the Infrared Spectrum of Liquid Water
Giulia Galli, University of California-Davis
INCITE 2011
15 Million Core-Hours at the ALCF
Materials Science
High Fidelity Simulation of Complex Suspension Flow for Practical Rheometry
William George, National Institute of Standards and Technology
INCITE 2011
25,000,000 Core-Hours at the ALCF
Materials Science
Large Eddy Simulation of two phase flow combustion in gas turbines
Thierry Poinsot, CERFACS
INCITE 2011
10,000,000 Core-Hours at the ALCF
Chemistry
Large-Eddy Simulation for Green Energy and Propulsion Systems
Umesh Paliath, General Electric
INCITE 2011
Umesh Paliath Core-Hours at the ALCF
Energy Technologies
Lattice QCD
Paul Mackenzie, Fermi National Accelerator Laboratory
INCITE 2011
50,000,000 Core-Hours at the ALCF
Physics
Multiscale Blood Flow Simulations
George Karniadakis, Brown University
INCITE 2011
50,000,000 Core-Hours at the ALCF
Biological Sciences
 Automatic Dynamic Load Balancing (ADLB) library Nuclear structure and nuclear reactions
James Vary, Iowa State University
INCITE 2011
15 MILLION Core-Hours at the ALCF
Physics
Performance Evaluation and Analysis Consortium End Station
Patrick Worley, Oak Ridge National Laboratory
INCITE 2011
10,000,000 Core-Hours at the ALCF
Computer Science
Potential energy surfaces for simulating complex chemical processes
Donald Truhlar, University of Minnesota
INCITE 2011
15,000,000 Core-Hours at the ALCF
Chemistry
Prediction of bulk properties using high accuracy ab initio methods interfaced with dynamical calculations
Theresa Windus, Iowa State University
INCITE 2011
10,000,000 Core-Hours at the ALCF
Chemistry
Prediction of Supersonic Jet Noise Using Large Eddy Simulation
Parviz Moin, Stanford University
ALCC 2011
60 Core-Hours at the ALCF
Engineering
Interaction Simulations and Analysis Protein-Ligand Interaction Simulations and Analysis
T. Andrew Binkowski, Argonne National Laboratory
INCITE 2011
20,000,000 Core-Hours at the ALCF
Biological Sciences
Billion atom reactive molecular dynamics simulation of nanobubble collapse in wa Reactive MD Simulation of Shock-Induced Cavitation Damage
Priya Vashishta, University of Southern California
INCITE 2011
45 Million Core-Hours at the ALCF
Materials Science
Scalable System Software for Performance and Productivity
Ewing Lusk, Argonne National Laboratory
INCITE 2011
5,000,000 Core-Hours at the ALCF
Computer Science
Sensitivity and uncertainty of precipitation of a climate model
Laura Zamboni, Argonne National Laboratory
ALCC 2011
40 Million Core-Hours at the ALCF
Earth Science
Simulating Regional Climate at Convection Permitting Resolution
Greg Holland, National Center for Atmospheric Research
ALCC 2011
13 Million Core-Hours at the ALCF
Earth Science
One of the selected MD conformers of MccE492 microcin Simulation and modeling of membranes interactions with unstructured proteins and computational design of membrane channels for absorption of specified ions
Igor Tsigelny, University of California - San Diego
INCITE 2011
Biological Sciences
Simulation of High Reynolds Number Turbulent Boundary Layers
Robert Moser, University of Texas at Austin
INCITE 2011
40 Million Core-Hours at the ALCF
Engineering
Simulations of laser-plasma interactions in targets for the National Ignition Facility and beyond
Denise Hinkel, Lawrence Livermore National Laboratory
INCITE 2011
50,000,000 Core-Hours at the ALCF
Physics
Study of Buoyancy-Driven Turbulent Nuclear Burning and Validation of Type Ia Supernova Models
Don Lamb, ASC/Alliance Flash Center, University of Chicago
INCITE 2011
80,000,000 Core-Hours at the ALCF
Physics
The Interactions Between Vaporizing Liquid Droplets and a Turbulent Flow: Fully Resolved Direct Numerical Simulation
Said Elghobashi, University of California, Irvine
ALCC 2011
10 Million Core-Hours at the ALCF
Engineering
The properties of metal-based nanoparticle catalysts will be calculated with unprecedented accuracy using massively parallel first-principles calculations. These calculations will provide fundamentally new insights into the electronic structure and b
Jeffrey Greeley, Argonne National Laboratory
INCITE 2011
15,000,000 Core-Hours at the ALCF
Materials Science
crystal structures Toward Crystal Engineering from First Principles
James R. Chelikowsky, University of Texas at Austin
ALCC 2011
12 Million Core-Hours at the ALCF
Materials Science
Trace collection for simulation driven co-design of exascale platforms and codes
David Evensky, Sandia National Laboratories
INCITE 2011
5 Million Core-Hours at the ALCF
Computer Science
Turbulent multi-material mixing in the Richtmyer-Meshkov instability
Sanjiva Lele, lele@stanford.edu
INCITE 2011
12,000,000 Core-Hours at the ALCF
Engineering
Plot of the bubble penetration distance Uncertainty Quantification for Turbulent Mixing
James Glimm, State University of New York, Stony Brook
Director's Discretionary 2011
1.5 Million Core-Hours at the ALCF
Engineering
Understanding the Ultimate Battery Chemistry: Rechargeable Lithium/Air
Jack Wells, Oak Ridge National Laboratory
INCITE 2011
25 Million Core-Hours at the ALCF
Energy Technologies
seismic hazard map Using Supercomputers to Improve Seismic Hazard Maps
Thomas Jordan , Southern California Earthquake Center
INCITE 2011
10 Million Core-Hours at the ALCF
Earth Science
Vibrational spectroscopy of liquid mixtures and solid/liquid
Giulia Galli, University of California, Davis
INCITE 2011
15,000,000 Core-Hours at the ALCF
Materials Science
A Center for Turbulence Research - Argonne Leadership Computing Facility Collaboratory for Very Large Scale Turbulence Simulations on Petascale Computing Platforms
Parviz Moin, Stanford University
ALCC 2010
50 Million Core-Hours at the ALCF
Engineering
Ab-initio Reaction Calculations for Carbon-12 Ab-initio Reaction Calculations for Carbon-12
Steven C Pieper, ANL
ESP 2010 to 2013
110 Million Core-Hours at the ALCF
Physics
Accurate Numerical Simulations Of Chemical Phenomena Involved in Energy Production and Storage with MADNESS and MPQC
Robert Harrison, ORNL
ESP 2010 to 2013
150 Million Core-Hours at the ALCF
Chemistry
Aerodynamics Exploration for Advanced Aero-Propulsion Technologies
Jixian Yao, GE Research
ALCC 2010
Engineering
Climate-Science Computational End Station Development and Grand Challenge Team
Warren Washington, Tom Bettge, National Center for Atmospheric Research
INCITE 2010
30 Million Core-Hours at the ALCF
Earth Science
Climate-Weather Modeling Studies Using a Prototype Global Cloud-System Resolving Model Climate-Weather Modeling Studies Using a Prototype Global Cloud-System Resolving Model
Venkatramani Balaji, Geophysical Fluid Dynamics Laboratory
ESP 2010 to 2013
150 Million Core-Hours at the ALCF
Earth Science
Computational Nuclear Structure
David Dean, Oak Ridge National Laboratory , Hai Nam, Oak Ridge National Laboratory
INCITE 2010
15 Million Core-Hours at the ALCF
Physics
matter distribution in the universe Cosmic Structure Probes of the Dark Universe
Salman Habib, LANL
ESP 2010 to 2013
150 Million Core-Hours at the ALCF
Physics
Direct Multi-objective Optimization of Storage Ring Lattices for the APS Upgrade and Beyond
Michael Borland, Argonne National Laboratory
ALCC 2010
35 Million Core-Hours at the ALCF
Physics
Direct Numerical Simulation of Autoignition in a Jet in a Cross-Flow Direct Numerical Simulation of Autoignition in a Jet in a Cross-Flow
Christos Frouzakis, Swiss Fed. Inst. Tech.
ESP 2010 to 2013
150 Million Core-Hours at the ALCF
Engineering
Electron Aceleration in Laser Wakefields with High NumericalResolution
Karoly Nemeth, ASD/APS Argonne
Director's Discretionary 2010 to 2011
Physics
Exascale Agent-based Modeling System
Michael J. North, Argonne National Laboratory
Director's Discretionary 2010 to 2011
Computer Science
Global Simulation of Plasma Microturbulence at the Petascale & Beyond
William Tang, PPPL
ESP 2010 to 2013
50 Million Core-Hours at the ALCF
Physics
Hierarchical Petascale Simulation Framework for Stress Corrosion Cracking
Priya Vashishta, University of Southern California
Director's Discretionary 2010 to 2011
Materials Science
High Accuracy Predictions of the Bulk Properties of Water High Accuracy Predictions of the Bulk Properties of Water
Mark Gordon, Iowa State University
ESP 2010 to 2013
150 Million Core-Hours at the ALCF
Chemistry
Credits: Alexei Khokhlov (U of C), Charles Bacon (ANL), Shashi Aithal (ANL), Joa High-Speed Combustion and Detonation (HSCD)
Alexei Khokhlov, U. Chicago
ESP 2010 to 2013
150 Million Core-Hours at the ALCF
Chemistry
Improved Boeing IDDES: Delayed Detached Eddy Simulation (IDDES) of Turbulent flow over a Generic Aircraft Landing Gear
Philippe Spalart, Boeing
Director's Discretionary 2010 to 2011
Engineering
Improved Boeing IDDES: Delayed Detached Eddy Simulation (IDDES) of Turbulent flow over a Generic Aircraft Landing Gear
Philippe Spalart, Boeing
Director's Discretionary 2010 to 2011
Engineering
217-pin Improving Light Water Reactor Fuel Reliability Via Flow Induced Vibration Simulations
Andrew Siegel, Argonne National Laboratory
ALCC 2010
75 Million Core-Hours at the ALCF
Energy Technologies
Improving Light Water Reactor Fuel Reliability Via Flow-Induced Vibration Simulations
Paul Fischer, Argonne National Laboratory
INCITE 2010
75 Million Core-Hours at the ALCF
Energy Technologies
Large Eddy Simulation of Two-Phase Flow Combustion in Gas Turbines
Thierry Poinsot, CERFACS
INCITE 2010
8 Million Core-Hours at the ALCF
Chemistry
Large scale condensed matter and fluid dynamics simulations
Peter Coveney, University College London
INCITE 2010
40 Million Core-Hours at the ALCF
Physics
Large scale condensed matter and fluid dynamics simulations
Peter Coveney, University College London
INCITE 2010
40 Million Core-Hours at the ALCF
Physics
Lattice QCD
Paul Mackenzie, Fermi National Accelerator Laboratory
INCITE 2010
67 Million Core-Hours at the ALCF
Physics
summary of Lattice QCD averages LatticeQCD - Early Science
Paul Mackenzie, Fermilab
ESP 2010 to 2013
150 Million Core-Hours at the ALCF
Physics
Thirty-three atom silver cluster Materials Design and Discovery: Catalysis and Energy Storage
Larry Curtiss , Argonne National Laboratory
ESP 2010 to 2013
50 Million Core-Hours at the ALCF
Energy Technologies
Materials Design from First Principles Calculations
Larry Curtiss, Argonne National Laboratory
ALCC 2010
20 Million Core-Hours at the ALCF
Materials Science
rigid sphere Multiscale Molecular Simulations at the Petascale
Gregory Voth, U. Chicago
ESP 2010 to 2013
150 Million Core-Hours at the ALCF
Biological Sciences
NAMD NAMD - The Engine for Large-Scale Classical MD Simulations of Biomolecular Systems Based on a Polarizable Force Field
Benoit Roux, Argonne National Laboratory & University of Chicago
ESP 2010 to 2013
80 Million Core-Hours at the ALCF
Biological Sciences
Nucleon Structure down to the Physical Pion Mass Nucleon Structure down to the Physical Pion Mass
John Negele, MIT
ALCC 2010
37.8 Million Core-Hours at the ALCF
Physics
Image generated from a simulation of the PIC code OSIRIS; Luís Silva, IST, Portu Peta-Scale Particle-In-Cell Simulations of Fast Ignition
John Tonge, UCLA
INCITE 2010
7 Million Core-Hours at the ALCF
Energy Technologies
Petascale Direct Numerical Simulations of Turbulent Channel Flow Petascale Direct Numerical Simulations of Turbulent Channel Flow
Robert Moser, University of Texas
ESP 2010 to 2013
60 Million Core-Hours at the ALCF
Energy Technologies
Flame Bubble in an Open Computational Domain for Constant Flame Speed, Gravitational Acceleration, and Changing Density Petascale Simulations of Turbulent Nuclear Combustion
Don Lamb, U. Chicago
ESP 2010 to 2013
150 Million Core-Hours at the ALCF
Physics
Petascale, Adaptive CFD Petascale, Adaptive CFD
Kenneth Jansen, U. Colorado-Boulder
ESP 2010 to 2013
150 Million Core-Hours at the ALCF
Engineering
George Schoendorff, Iowa State University Prediction of bulk properties using high accuracy ab initio methods interfaced with dynamical calculations
Theresa Windus, Iowa State University
INCITE 2010
8 Million Core-Hours at the ALCF
Chemistry
Probing the non-scalable nano regime in catalytic nanoparticles with electronic structure calculations
Jeffrey Greeley, Argonne National Laboratory
INCITE 2010
10 Million Core-Hours at the ALCF
Materials Science
Scalable, Explicit Geometry, Whole Core Nuclear Reactor Simulations Scalable, Explicit Geometry, Whole Core Nuclear Reactor Simulations
Michael Smith , Argonne National Laboratory
ALCC 2010
38 Million Core-Hours at the ALCF
Energy Technologies
MD simulations in explicit water-membrane environment Simulation of Large Conformational Transitions in Macromolecular Systems using Leadership Computing
Benoit Roux , University of Chicago
ALCC 2010
28.5 Million Core-Hours at the ALCF
Chemistry
Simulations of laser-plasma interactions in targets for the National Ignition Facility and beyond
Denise Hinkel, Lawrence Livermore National Laboratory
INCITE 2010
45 Million Core-Hours at the ALCF
Physics
Study of Buoyancy-Driven Turbulent Nuclear Burning and Validation of Type Ia Supernova Models
Don Lamb, ASC/Alliance Flash Center, University of Chicago
INCITE 2010
70 Million Core-Hours at the ALCF
Physics
TotalView Debugger on Blue Gene P
Peter Thompson, TotalView Technologies
Director's Discretionary 2010 to 2011
Computer Science
Towards Breakthroughs in Protein Structure Calculation and Design
David Baker, University of Washington
INCITE 2010
50 Million Core-Hours at the ALCF
Biological Sciences
Using Multi-scale Dynamic Rupture Models to Improve Ground Motion Estimates
Thomas Jordan, USC
ESP 2010 to 2013
150 Million Core-Hours at the ALCF
Earth Science
Vibrational spectroscopy of liquid mixtures and solid/liquid interfaces
Giulia Galli, University of California, Davis
INCITE 2010
1 Million Core-Hours at the ALCF
Materials Science
Four snapshots during a simulation of the explosion phase of the deflagration-to-detonation (DDT) model of nuclear-powered (Type Ia) supernovae. How Do Standard Candles Illuminate Knowledge of the Universe?
Don Lamb, The University of Chicago
INCITE 2009
70 Million Core-Hours at the ALCF
Physics
Part of a large comparison between 3-D time slices of a fluid in a weakly turbulent regime, with the goal of locating candidate-suitable space-time orbits for the 4-D relaxation procedure. Large-Scale Condensed Matter and Fluid Dynamics Simulations in Three Diverse Areas: Identification of Unstable Periodic Orbits (UPOs) in the Navier-Stokes Equations
Peter Coveney, University College London
INCITE 2009
40 Million Core-Hours at the ALCF
Materials Science
Snapshot from a molecular dynamics simulation of a system containing 16 isolated clay sheets immersed in a polymer melt. Large-Scale Condensed Matter and Fluid Dynamics Simulations in Three Diverse Areas: Part II: Molecular Dynamics Study of Clay-Polymer Nanocomposites
Peter Coveney, University College London
INCITE 2009
40 Million Core-Hours at the ALCF
Materials Science
Snapshot from a molecular dynamics simulation of an isolated clay platelet (consisting of two sheets) immersed in water. Large-Scale Condensed Matter and Fluid Dynamics Simulations in Three Diverse Areas: Part II: Molecular Dynamics Study of Clay-Polymer Nanocomposites
Peter Coveney, University College London
INCITE 2009
40 Million Core-Hours at the ALCF
Materials Science
A snapshot of blood flow simulated and visualized within a digitally reconstructed patient-specific middle cerebral artery aneurysm. Large-Scale Condensed Matter and Fluid Dynamics Simulations in Three Diverse Areas: Whole Brain Blood Flow Simulations
Peter Coveney, University College London
INCITE 2009
40 Million Core-Hours at the ALCF
Materials Science
Coolant-flow pressure distribution in a 217-pin wire-wrapped subassembly, computed on P=65536 processors of the ALCF's Blue Gene/P using NEK5000. Making Safe, Clean Nuclear Energy Available Globally
Paul Fischer, Argonne National Laboratory
INCITE 2009
30 Million Core-Hours at the ALCF
Mathematics
Turbulent flow of coolant into a mock-up of the upper plenum of an advanced recycling nuclear reactor. Making Safe, Clean Nuclear Energy Available Globally
Paul Fischer, Argonne National Laboratory
INCITE 2009
30 Million Core-Hours at the ALCF
Mathematics
Atomic model for the simulation of the KvAP channel in a lipid membrane. Breaking New Ground in Membrane Protein Research
Benoit Roux , Argonne National Laboratory and The University of Chicago
INCITE 2008
1.5 Million Core-Hours at the ALCF
Biological Sciences
A frame from an animation illustrating the typical four-dimensional structure of gluon-field configurations used in describing the vacuum properties of QCD. Deepening the Understanding of Interactions between Quarks and Gluons
Bob Sugar, University of California, Santa Barbara
INCITE 2008
19.6 Million Core-Hours at the ALCF
Physics
A 3-D periodic mesoscale simulation of many small bubbles that exist during the early stages of foam formation. Enabling Breakthrough Innovation at P&G
Kelly Anderson , Procter & Gamble
INCITE 2008
4 Million Core-Hours at the ALCF
Chemistry
Three visualizations of nuclear combustion in a supernovae. Illuminating Scientists' Knowledge of the Universe with "Standard Candles"
Donald Lamb , The University of Chicago
INCITE 2008
21 Million Core-Hours at the ALCF
Physics
Jet engine combustor design Improving Aircraft Engine Combustor Simulations
Peter Bradley, Pratt & Whitney
INCITE 2008
1.3 Million Core-Hours at the ALCF
Engineering
Alpha-synuclein pentamer constructed with 4ns molecular dynamics (MD) conformers after equilibration on the membrane with MD. Modeling the Molecular Basis of Parkinson's Disease
Igor Tsigelny, University of California—San Diego/SDSC
INCITE 2008
1.2 Million Core-Hours at the ALCF
Biological Sciences
Simulation of ventricular fibrillation, a dangerous cardiac rhythm disorder, in a 3-D model of the canine ventricular anatomy. Preventing Cardiac Rhythm Disorders
Jeff Fox, Gene Network Sciences
INCITE 2008
846,720 Core-Hours at the ALCF
Biological Sciences
Snapshot of an ab-initio molecular dynamics simulation of water confined between a hydrogenated diamond slab. Probing the Properties of Water
Giulia Galli , University of California—Davis
INCITE 2008
6 Million Core-Hours at the ALCF
Chemistry
Lattice Quantum Chromodynamics
Paul Mackenzie, Fermilab
Petascale Adaptive Computational Fluid Dynamics
Kenneth Jansen, Rensselaer Polytechnic Institute