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
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
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
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
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
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
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
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
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-Eddy Simulation of the Bachalo-Johnson Flow, with Shock-Induced Separation
Philippe Spalart, Boeing
INCITE 2015
135 Million Core-Hours at the ALCF
Engineering
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
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
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
Predictive Materials Modeling for Li-Air Battery Systems
Larry Curtiss, Argonne National Laboratory
INCITE 2015
50 Million Core-Hours at the ALCF
Materials Science
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
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
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
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
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
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
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
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
Cosmological Simulations for Large-Scale Sky Surveys
Salman Habib, Argonne National Laboratory
INCITE 2014
100 Million Core-Hours at the ALCF
Physics
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
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
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
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
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
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
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
Scalable System Software for Parallel Programming
Robert Latham, Argonne National Laboratory
INCITE 2014
25 Million Core-Hours at the ALCF
Computer Science
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
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
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
Vibrational and Optical Spectroscopy of Electrolyte/Solid Interfaces
Giulia Galli, The University of Chicago
INCITE 2014
70 Million Core-Hours at the ALCF
Chemistry
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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 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
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
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
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
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
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
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
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
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
Towards Breakthroughs in Protein Structure Calculation and Design
David Baker, University of Washington
INCITE 2010
50 Million Core-Hours at the ALCF
Biological Sciences
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