The Computing Grand Challenge Program allocates significant quantities of institutional computational resources to LLNL researchers to perform cutting edge research on the LC capability computers. Proposals are reviewed by a lab-wide committee of researchers on the basis of the expected visibility and impact of the computational approach and anticipated scientific results. Most projects selected for Grand Challenge are awarded Tier 2 allocations, which corresponds to a substantial allocation on LC capability machines. A small number of highly-scored proposals are awarded larger Tier 1 allocations each year to showcase the highest visibility computational science currently being conducted at LLNL.
Awardees by award period
Tier 1
|
Bertin |
Unraveling Dislocation Multiplication with Molecular Dynamics simulations |
|
Carpenter |
Ft pathogen countermeasure design using machine learning and membrane modeling |
|
Kravvaris |
Computing Atomic Nuclei Exploring the Universe Through a Nuclear Lens |
|
McGill |
The Next Generation of Exoplanet Atmospheric Models for the |
|
Vranas |
Strongly Interacting Composite Particle Scattering with Machine Learning |
Tier 2
|
Allen |
Using Machine Learning and Molecular Mechanics Calculations for Biological and Chemical Weapons Countermeasures |
|
Correa |
Nonperturbative Studies Of Materials Under Laser-induced |
|
Djordjević |
Enhancing subscale modeling of kinetics in high-energy-density plasmas with deep learning |
|
Draeger |
Developing Vascular Digital Twins for Diagnostics, Remote |
|
Frolov |
Cracking in additively manufactured tungsten |
|
Ji |
Accelerated Phase-Field Modeling of Microstructure Development in Rapid Alloy Solidification |
|
Kemp |
Modeling relativistic picosecond laser interaction with micro-structured targets at scale with three-dimensional Particle-in-Cell simulations |
|
Li |
Predicting performance and oxidative stability of amine-functionalized polymers for carbon capture |
|
Ludwig |
Modeling of Laser Wakefield Accelerator Experiments on the Next Generation of Lasers for Muon Imaging |
|
Ozturk Dalpe |
Molecular dynamics simulations of the wild-type and mutant muscle motor proteins In support of the LDRD LW: A faster way to make muscle motor proteins using muscle cell lysate |
|
Pei |
High Performance Computing-Aided Drug Discovery |
|
Pham |
Advancing Nanostructured Electrocatalysts through Machine Learning-Enhanced Molecular Dynamics Simulations |
|
Pitarka |
Improvements of SW4 Seismic Code and Simulation of Seismic Sources for National Security and Earthquake Hazard Assessment |
|
Pottier |
Machine Learning Driven Multiscale Simulations of RAS/RAF Activation |
|
Riedel |
Transport and coupling of short-pulse laser-driven particle beams in the fast ignition approach to inertial fusion energy |
|
Schunck |
High-fidelity Fission Simulations for Astrophysics |
|
Stuck |
Testing new turbulence models with Direct Numerical Simulations of turbulent magnetohydrodynamic channel flow |
Tier 1
|
Bogenschutz |
Ultra-High Resolution Climate Simulations for California |
|
Kravvaris |
Computing Atomic Nuclei Exploring the Universe Through a Nuclear Lens |
|
Zhang |
Machine Learning Driven Multiscale Simulations of RAS/RAF Activation |
Tier 2
|
Allen |
Using Machine Learning and Molecular Mechanics Calculations for Biological and Chemical Weapons Countermeasures |
|
Bertin |
Molecular Dynamics simulations of strength of complex metal alloys |
|
Carpenter |
A Virtual Membrane Validated with Precision Experiments |
|
Correa |
Nonperturbative Studies Of Functional Materials Under Nonequilibrium Conditions - Phase II |
|
Djordjević |
Enhancing subscale modeling of kinetics in high-energy-density plasmas with deep learning |
|
Draeger |
Tracking cancer metastasis using optimized ensembles of densely-packed moving-window simulations |
|
Frolov |
Cracking in additively manufactured tungsten |
|
Ingolfsson |
Ft pathogen countermeasure design using machine learning and membrane modeling |
|
Ji |
Three-Dimensional Phase-Field Modeling of Microstructural Pattern Formation during Rapid Alloy Solidification |
|
Li |
Predicting reactivity of multicomponent polymeric materials for carbon capture and conversion |
|
Ludwig |
Compact Multi-GeV Laser Wakefield Accelerator for Muon Imaging – In Support of Experiments |
|
Pham |
Probing the Origin of Electrocatalyst Instability in Hydrogen Production Systems |
|
Pitarka |
Modeling and Simulations of Seismic and Acoustic Waves for National Security and Earthquake Hazard Assessment |
|
Riedel |
Transport and coupling of short-pulse laser-driven particle beams in the fast ignition approach to inertial fusion energy |
|
Verriere |
High-fidelity Fission Simulations for Nucleosynthesis |
|
Vranas |
Gravitational Waves from Violent Dark Matter Transitions in a Supercomputer |
|
Weitzner |
Taming the Unregulated Growth of Cathode-Electrolyte Interphases in Lithium-Ion Batteries |
|
Yang |
High Performance Computing-Aided Drug Discovery |
Tier 1
| Kravvaris |
Computing Atomic Nuclei: Exploring the Universe Through a Nuclear Lens |
| Vranas |
Quantum Chromodynamics Nuclear Experiments in a Supercomputer |
| Zhang |
Machine Learning Driven Multiscale Simulations of RAS/RAF Activation |
Tier 2
|
Allen |
Using Machine Learning and Molecular Mechanics Calculations for Biological and Chemical Weapons Countermeasures |
|
Bertin |
Direct comparison of metal strength between quantum-accurate MD simulations and high-strain rate experiments |
|
Bulatov |
Molecular Dynamics simulations of strength of complex metal alloys |
|
Carpenter |
A Virtual Membrane Validated with Precision Experiments |
|
Djordjević |
Tailored control of acceleration mechanisms of laser-driven particles via deep learning |
|
Draeger |
Quantifying optimal ensemble behavior of flow through packed geometries using dynamic multiphysics simulations |
|
Frolov |
Cracking in additively manufactured tungsten |
|
Li |
Predicting reactivity of multicomponent polymeric materials for carbon capture and conversion |
|
Ludwig |
Compact multi-GeV laser wake field accelerator for muon imaging |
|
Ogitsu |
Nonperturbative Studies Of Functional Materials Under |
|
Pratt |
Lagrangian studies of astrophysical turbulence |
|
Rodgers |
Simulations and Modeling of Seismic and Acoustic Waves for National Security and Earthquake Hazards |
|
Schunck |
High-fidelity Fission Simulations for Nucleosynthesis |
|
Song |
Simulations of Lanmodulin (LanM) and Homologs to Assist Rare Earth Element (REE) Biomining |
|
Wan |
Probing the impact of structural inhomogeneity on the chemo-mechanical response in energy storage materials |
|
Yang |
High Performance Computing-Aided Drug Discovery |
|
Zhu |
Fast and robust data-driven detachment prediction towards integrated core-boundary plasma modeling and control |
Tier 1
|
Kravvaris |
Computing Atomic Nuclei: Exploring the Universe Through a Nuclear Lens |
|
Ludwig |
GPU-based particle-in-cell modeling of nanostructured laser driven targets in the high intensity short pulse regime. |
|
Oppelstrup |
Demonstrating dislocation starvation by grain boundaries |
|
Vranas |
The Dark Properties of Dark Matter that Shape the Cosmos |
Tier 2
|
Allen |
Using Machine Learning and Molecular Mechanics Calculations for Biological and Chemical Weapons Countermeasures |
|
Berry |
A Quantitative and Experimentally Supported Multiscale Modeling Framework for Protein Condensation Underlying Neurodegeneration |
|
Bertin |
Direct Comparison of Metal Strength Between Quantum Accurate MD Simulations and High-strain Rate Experiments |
|
Carpenter |
A Virtual Membrane Validated with Precision Experiments |
|
Correa |
Simulation of Ultrafast Phase Transitions with Electronic Dissipation |
|
Dimits |
Implicitly Coupled Turbulence and Transport Time-Scale Simulations of Tokamak Fusion Reactors |
|
Djordjevic |
Exploring the Transition to Exotic Acceleration Regimes of Laser-driven Particles Via Deep Learning |
|
Draeger |
Predicting Cell Margination Using Novel, Adaptive, Multi-physics Modeling |
|
Golovich |
A New Asteroid Detection Method for Planetary Defense and Solar System Science |
|
Lightstone |
Pan-active Therapeutics for Virus Families with Pandemic Potential |
|
McMahon |
Kinetic Modeling of Z Pinch Devices for Improved Conversion Efficiency into Beam Energy |
|
Pitarka |
Simulations and Modeling of Seismic and Acoustic Waves Applied to Nuclear Explosion Monitoring and Seismic Hazard Assessment |
|
Schunck |
High-fidelity Fission Simulations |
| Zhang | Revealing RAS-driven Cancer Initiation through Massive Multiphysics Simulations |
| Zhou | Accelerated Materials Simulations with Graph Neural Networks |
Tier I
|
PI |
Title |
|---|---|
|
Draeger |
Modeling tumor cell dynamics using a novel multi-physics moving window approach |
|
Wendt |
Computing Atomic Nuclei: Exploring the Universe Through a Nuclear Lens |
|
Zhang |
Machine Learning Directed Multiscale Simulations for RAS-driven Cancer Initiation |
Tier II
|
PI |
Title |
|---|---|
|
Berry |
A Quantitative and Experimentally Supported Multiscale Modeling Framework for Protein Condensation Underlying Neurodegeneration |
|
Bulatov |
Atomistic simulations of asymptotic crystal plasticity |
|
Carpenter |
A Virtual Synapse validated with precision experiments |
|
Correa |
Role of Electrons in Surface Degradation of Plasma Facing Materials for Fusion Application |
|
Glosli |
Plasma Transport through Atomistic Simulation and Experiment |
|
Golovich |
A New Asteroid Detection Method for Planetary Defense and Solar System Science |
|
Hamel |
Exploring the thermodynamics of Giant Impacts and Moon formation using new quantum mechanical methods |
|
Link |
Kinetic Modeling for Improving Current Coupling to DPF Z-Pinch Loads |
|
Lucas |
Extreme wildfires in California simulated using high resolution atmospheric models and extreme computing |
|
Malone |
Understanding Metal-Insulator Transitions in Functional Materials |
|
Moya |
3D Bioprinted Aneurysm for Intervention Modeling Validation |
|
Oppelstrup |
Toward exa-scale simulation of recrystallization |
|
Pitarka |
Earthquake and Explosion Ground Motion Modeling and Simulation |
|
Schunck |
High-fidelity Fission Simulations |
|
Swadling/Fiuza |
Large-scale simulations of astrophysical collisionless shock formation and particle acceleration on NIF |
|
Vranas |
The Emergence of Nuclear and Dark Matter structure and Interactions |
|
Yang |
Computer Aided Drug Discovery on Covalent RAS Inhibitors |
Tier I
| PI | Title |
|---|---|
| N. Schunck | Nuclear Fission and Nucleosynthesis |
| Pavlos Vranas | The Origins of Matter |
| Kyle Wendt | Computing Atomic Nuclei: Exploring the Universe Through a Nuclear Lens |
Tier II
| PI | Title |
|---|---|
| Vasily Bulatov | Predicting Metal Strength Through Cross-Scale Matching |
| James Glosli | Plasma Transport through Atomistic Simulation and Experiment |
| Helgi Ingólfsson | Developing in silico Assays for Measuring Drug Induced Changes Bilayer Properties |
| Andreas Kemp | Pushing NIF-ARC into the relativistic regime. The physics of multi-picosecond intense laser interaction in cone targets |
| Fionn Malone | First Principles Predictions of Phase Transitions in Magnetic Materials |
| Joel Varley | High-throughput discovery and co-optimization of Electrocatalysts and their Electrolytic Environment |
| Yue Yang | Computer Aided Drug Discovery on Covalent RAS Inhibitors |
| Xiaohua Zhang | Joint Design of Advanced Computing Solutions for Cancer |
Tier I
| PI | Title |
|---|---|
| Arthur Rodgers | New Milestones for High Resolution Seismic Simulations on LLNL’s Next Generation HPC Systems |
| George Swadling | Characterizing Astrophysical Collisionless Shock Formation and Particle Acceleration on NIF |
| Pavlos Vranas | The Origins of Matter |
| Xiaohua Zhang | Joint Design of Advanced Computing Solutions for Cancer |
Tier II
| PI | Title |
|---|---|
| Vasily Bulatov | Predicting Metal Strength Through Cross-Scale Matching |
| Drew P. Higginson | Using Magnetohydrodynamic, Particle-in-Cell Techniques to Explore Kinetic Effects in Inertial Confinement Fusion Relevant Experiments |
| Helgi Ingólfsson | A Computational Approach to Improve Prediction of Off-Target Drug Binding Using Membrane Bilayer Effects |
| Andreas Kemp | Exploring New Multi-MeV Electron Sources with NIF-ARC for MeV X-ray Radiography and Proton Acceleration |
| Sofia Quaglioni | Computing Atomic Nuclei Exploring the Universe through a Nuclear Lens |
| Babak Sadigh | Ab-initio spin-molecular dynamics simulation in iron and plutonium |
| N. Schunck | Nuclear Fission and Nucleosynthesis |
| Brandon Wood | Diffusion at complex interfaces for energy storage |
| Yue Yang | Computer Aided Drug Discovery on Covalent RAS Inhibitors |
Tier I
| PI Name | Title |
|---|---|
| Vasily Bulatov | Cross-Scale Molecular Dynamics Simulations |
| Jim Glosli | Molecular Dynamics Simulation of Plasma Shocks |
| Pavlos Vranas | The Origins of Matter |
Tier II
| PI Name | Title |
|---|---|
| Justin Angus | Optimizing Z-Pinch Plasma Neutron Yields Through High-Fidelity Kinetic Modeling |
| Richard Berger | Laser Propagation and Backscatter Simulations for Innovative Hohlraum Designs |
| Alfredo Correa | Non-Adiabatic Dynamics Applied to Electronic Conductivities |
| Erik Draeger | Boosting the Effectiveness of Neonatal Surgery Through Simulation |
| Helgi Ingolfsson | Development of a in silico assays for measuring drug induced changes bilayer properties |
| Nuno R. C. Lemos | Simulating Laser Plasma Interactions on NIF/ARC for Compact Particle and Photon Sources |
| Jeffrey Parker | Towards Transport-Timescale, First Principles Simulations of Tokamak Fusion Reactors |
| Sofia Quaglioni/ Erich Ormand |
Computing Atomic Nuclei - Exploring the Universe Through a Nuclear Lens |
| Nicolas Schunck | Fission of Heavy Elements and Nucleosynthesis |
| Xiaohua Zhang | Joint Design of Advanced Computing Solutions for Cancer |
Tier I
| PI | Project Title |
|
Bulatov, Vasily |
Metal Strength by Direct MD Simulation |
|
Vranas, Pavlos |
The Origins of Matter on Near-Exascale Supercomputing |
Tier II
|
Berger, Richard |
Theory and Simulation of Large-Amplitude Electron Plasma and Ion Acoustic Waves with an Innovative 2D+2V Vlasov code |
|
Carpenter, Tim |
Simulation of a Complete Bacterial Encapsulin Nanoparticle |
|
Chapman, Thomas |
Application-Driven Research into Multi-Scale Modeling of Laser Plasma Interaction |
|
Correa, Alfredo |
Non-Adiabatic Dynamics for Electronic Transport and Dissipation in Materials |
|
Draeger, Erik |
Assessing peripheral artery disease with hæmodynamic simulations |
|
Ezzedine, Souheil |
Toward Exascale Integration and Simulation of Ground Motions and Acoustic Signal from Nuclear and Chemical Explosions in Stochastic Geologic Media |
|
Fattebert, Jean-Luc |
Validation and demonstration of O(N) complexity First-Principles Molecular Dynamics for large-scale applications |
|
Glosli, James |
Molecular Dynamics Simulation of Plasma Interfaces |
|
Higginson, Drew |
Coalescence of Magnetic Filaments in Interpenetrating Plasmas on NIF |
|
Kemp, Andreas |
First-Principle Based Modeling of Interpenetrating Plasmas for Near-Vacuum Hohlraums |
|
Lau, Edmond |
Modeling Shockwave-Induced Traumatic Brain Injury and Axonal Damage at Atomistic Resolution |
|
Lightstone, Felice |
Computational Design of Broadly Neutralizing Vaccines for Highly Mutable Pathogens |
|
Morales-Silva, Miguel |
Quantum Monte Carlo Study of Hydrogen at High Pressure |
|
Pask, John |
Improving Lithium Ion Batteries from First Principles-Quantum Molecular Dynamics of the Solid Electrolyte Interphase Layer |
|
Pham, Tuan Anh |
Unraveling the Electric Double Layer with Enhanced Sampling Ab-initio Molecular Dynamics Simulations |
|
Quaglioni, Sophia / |
From Nucleons to Nuclei to Fusion Reactions |
|
Rodgers, Arthur |
Rupture-to-Rooftops: 3D Ground Motion Simulations for Large Earthquakes in the San Francisco Bay Area for Seismic Hazard, Structural Engineering and Consequence Management |
|
Schunck, Nicolas |
Computing Heavy Nuclei for Nucleosynthesis |
|
Schunck, Nicolas |
Probabilistic Modeling for Mega-Bangs and Mini-Bangs |
|
Tummel, Kurt |
Multi-Scale Kinetic Modeling of Z-Pinch Fusion Sources |
|
Varley, Joel |
High-Throughput Discovery and Optimization of Solid-State Ionic Conductors |
|
Wong, Sergio |
Development of a Virtual Human Heart to Predict the Pharmacology of Novel Drugs (In support of LDRD SI Heart Simulation Project) |
|
Zhang, Xiaohua |
Joint Design of Advanced Computing Solutions for Cancer |
Tier I
| PI | Project Title |
| Alfredo Correa-Tedesco | Non-Adiabatic Dynamics for Electronic Transport and Electronic Shopping |
| Erik Draeger | Patient-Specific Hemodynamic Modeling Using 3D Reconstructions of Single Plan Coronary Angiograms |
| Sofia Quaglioni | From Nucleons to Nuclei to Fusion Reactions |
| Pavlos Vranas | Illuminating the Dark Universe with PetaFlops Supercomputing |
| Sergio Wong | Development of a Virtual Human Heart to Predict Pharmacology of Novel Drugs |
Tier II
| Dick Berger | Theory and Simulation of Large-Amplitude Electron Plasma and Ion Acoustic Waves with an Innovative 2D+2V Vlasov Code |
| Vasily Bulatov | Crystal Strength by Direct MD Simulation |
| Tom Chapman | Application-Driven Research into Multi-Scale Modeling of Laser Plasma Interaction |
| Jim Glosli | Molecular Dynamics Simulation of Species Diffusion at Plasma Interfaces |
| Drew Higginson | NIF-scale Simulations of Astrophysical Phenomena |
| Andreas Kemp | First-Principle Based Modeling of Interpenetrating Plasmas for Near Vacuum Hohlraums |
| I Feng Kuo | Predicting Properties of Energetic Molecular Crystals: Computationally Intensive Implementation of Ab Initio Quantum Mechanical Simulations |
| Edmond Lau | Simulations of Shockwave-Induced Traumatic Brain Injury at Atomistic Resolution Using High Performance Computing |
| Miguel Morales-Silva | Quantum Monte Carlo Study of Hydrogen at High Pressure |
| Roman Nazarov | Phase Diagram of Strongly Correlated Iron Oxide with Diffusion Monte Carlo and Dynamical Mean Field Theory |
| Tomas Oppelstrup | Mounding and Grain Growth at the Micron Scale |
| John Pask | Improving Lithium-Ion Batteries From First Principles: Quantum Molecular Dynamics of the Solid Electrolyte Interphase Layer |
| Brenda Rubenstein | Transition Metals Done Right: An AFQMC Study of Transition Metal Oxide Phase Diagrams |
| Andrea Schmidt | Advanced Kinetic Z-Pinch Modeling for Compact Fusion |
| Nicolas Schunck | Nuclear Fission From Scratch |
| Joel Varley | High Throughput Discovery and Optimization of Solid-State Ionic Conductors |
| Scott Wilks | Advancing the Physics of Inertial Confinement Fusion |
| Xiaohua Zhang | Computational Optimization of Protegrin Antimicrobial Peptides |
Tier I
| PI | Project Title | Sierra Allocation (kCore-Hr/week) |
Vulcan Allocation (kCore-Hr/Week) |
| Chapman, Thomas | Application-Driven Research Into Multi-Scale Modeling of Laser Plasma Interaction | 2000 | |
| Correa, Alfredo | Non-Adiabatic Dynamics for Heavy-Ion and Temperature-Dependent Electronic Stopping | 400 | 2000 |
| Vranas, Pavlos | Illuminating the Dark Universe with PetaFlops Supercomputing | 2000 | |
| Wong, Sergio | Development of a Virtual Human Heart to Predict the Pharmacology of Novel Drugs (in support of LDRD SI heart simulation project) | 400 | 2000 |
Tier II |
|||
| Berger, Richard | Theory and Simulation of Large-Amplitude Electron Plasma and Ion Acoustic Waves with an Innovative 2D+2V Vlasov Code | 200 | |
| Fiuza, Frederico | Unveiling the Generation and Amplification of Cosmic Magnetic Fields-from Laboratory to Astrophysics in Silico | 500 | |
| Glosli, Jim | Molecular Dynamics Simulation of Species Diffusion at Plasma Interfaces | 500 | |
| Kuo, Will | Predicting Equation of States of Energetic Molecular Crystals | 100 | 500 |
| Morales, Miguel | Quantum Monte Carlo Study of Hydrogen at High Pressure | 500 | |
| Pask, John | Improving Lithium Ion Batteries from First Principles–Quantum Molecular Dynamics of the Solid Electrolyte Interphase Layer | 500 | |
| Pham, Tuan | Exploring the Electrochemistry of Electrode/Electrolyte Interfaces with Quantum Simulations | 500 | |
| Quaglioni, Sofia | From Nucleons to Nuclei to Fusion Reactions | 500 | |
| Randles, Amanda | Studying the Impact of Physiological Conditions of Cardiac Risk Factors | 500 | |
| Rubenstein, Brenda | High Pressure BCC Iron?: An Auxiliary-Field Quantum Monte Carlo Study of the Iron Phase Diagram | 500 | |
| Samanta, Amit | Exploring the Phase Diagram of Water From First Principles | 500 | |
| Schmidt, Andrea | Fully Kinetic Simulations of a Dense Plasma Focus (DPF) Z-Pinch for Compact Fusion | 100 | 500 |
| Wilson, Brian | Monte Carlo Calculation of the Non-LTE Emission and Absorption of Plasmas | 100 | |
| Yang, Yue | Catalyst Design Towards Efficient Capture of Carbon Dioxide | 100 | 500 |
Tier I |
|||
|---|---|---|---|
| PI | Project Title | Sierra Allocation (kCore-Hr/week) |
Vulcan Allocation (kCore-Hr/Week) |
| Draeger, Erik | Using HPC for Predictive Cardiotoxicity Risk Assessment | 1200 | |
| Lightstone, Felice | Computational Advancements toward Faster, Cheaper and Safer Medical Countermeasure Development | 150 | 600 |
| Vranas, Pavlos | Illuminating the Dark Universe with PetaFlops Supercomputing | 1200 | |
| Wong, Sergio | Winning the War Against Antibacterial Resistance Using HPC | 300 | |
Tier II |
|||
| Berger, Richard | Theory and Simulation of Large-Amplitude Electron Plasma and Ion Acoustic Waves with an Innovative 2D+2V Vlasov code | 100 | |
| Correa, Alfredo | Non-Adiabatic Electron–Nuclear Dynamics for Light-Matter and Ion-Matter Interaction | 400 | |
| Fattebert, Jean-Luc | O(N) Complexity First-Principles Molecular Dynamics for Large-Scale Applications in Material Sciences and Biology | 400 | |
| Fiuza, Frederico | Unveiling the Generation and Amplification of Cosmic Magnetic Fields-from Laboratory to Astrophysics in Silico | 400 | |
| Kuo, Will | Predicting Equation of States of Energetic Molecular Crystals | 400 | |
| McMinis, Jeremy | Ab Initio Exploration of Bonding Patterns in the Lanthanides for Efficient Rare Earth Ore Separation | 400 | |
| Miller, Wayne | Large Scale Simulation of Wind Farm Aerodynamics in Turbulent Atmospheric Inflow Conditions | 400 | |
| Morales, Miguel | Quantum Monte Carlo Study of Hydrogen at High Pressure | 400 | |
| Pask, John | Improving Lithium Ion Batteries from First Principles | 400 | |
| Quaglioni, Sofia | From Nucleons to Nuclei to Fusion Reactions | 100 | |
| Randles, Amanda | Toward Coupled Multiphysics Models of the Mechanics Driving Cancer Metastasis | 400 | |
| Rudd, Robert | Ultrafast Plasticity and Phase Change in Dynamically Compressed Metals | 400 | |
| Schmidt, Andrea | Fully Kinetic Simulations of a Dense Plasma Focus (DPF) Z-Pinch for Compact Fusion | 100 | |
| Schneider, Michael | Exploring Dark Energy Models through Cosmological Simulation | 400 | |
| Schunck, Nicolas | Nuclear Fission on a Grand Computational Scale | 100 | |
| Schunck, Nicolas | Beyond Livermorium—Where Does the Periodic Table of Elements End? | 100 | |
| Wilks, Scott | Kinetic and Field Effects on Dense Multispecies Plasmas | 100 | |
| Wood, Brandon | First Principles Electrochemistry-Direct Simulation of the Electrochemical Double Layer Using Ab-Initio Molecular Dynamics | 100 | |
Tier I |
|||||
|---|---|---|---|---|---|
| PI | Project Title | Phase 1 Oct 2012–Apr 2013 |
Phase 2 May 2013–Sep 2013 |
||
| Sierra | Vulcan | Sierra | Vulcan | ||
| Allocation (kCore-Hr/Week) |
Allocation (kCore-Hr/Week) |
Allocation (kCore-Hr/Week) |
Allocation (kCore-Hr/Week) |
||
| Bennion, Brian | Rescuing Human Acetylcholinesterase from Nerve Agent Inhibition: Protein Dynamics Driven Drug Discovery | 175 | 220 | 600 | |
| Vranas, Pavlos | Illuminating the Dark Universe with Petaflops Supercomputing | 175 | 75 | 1500 | |
| Wong, Sergio | Winning the War against Antibacterial Resistance Using HPC: Developing Novel Antibiotics for Bio-security and Public Safety | 175 | 220 | 600 | |
| Wood, Brandon | First-principles Electrochemistry: Direct Simulation of the Electrochemical Double Layer Using ab-initio Molecular Dynamics | 175 | 75 | 1500 | |
Tier II |
|||||
| Bonev, Stanimir | Unraveling Core Electron Chemistry in Materials under Extreme Pressure | 55 | 75 | ||
| Carpenter, Timothy | Simulated Opening of the Glutamate Receptor with a View to Develop Anti-Alzheimer's Treatments | 55 | 600 | ||
| Correa, Alfredo | First-principles Calculations of Radiation Damage and Electronic Stopping via Time-dependent Density Functional Theory | 55 | 15 | 480 | |
| Hood, Randolph | QMC Benchmarks for Materials on Demand | 55 | 75 | ||
| Ileri, Nazar | Modeling of Biomolecular Transport in Realistic Environments | 55 | 75 | ||
| Kemp, Andreas | Large-Scale Modeling of Intense Short-Pulse Laser Interaction for HEDLP | 55 | 75 | ||
| Kuo, Will | Aging and Chemical Transformation of Polymers | 55 | 75 | ||
| Langer, Steve | Simulations of Cross-Beam Energy Transfer in National Ignition Facility Experiments | 55 | 600 | ||
| Lordi, Vincent | First-principles Investigation of Magnetic Noise Sources for Superconducting Qubits on an Al2O3 Substrate | 55 | 75 | ||
| Morales, Miguel | Quantum Monte Carlo Study of Hydrogen at High Pressure | 55 | 600 | ||
| Pask, John | Improving Lithium–Ion Batteries from First Principles: Quantum Molecular Dynamics of the Solid-Electrolyte Interphase Layer | 55 | 600 | ||
| Quaglioni, Sofia | From Nucleons to Nuclei to Fusion Reactions | 55 | 75 | ||
| Schneider, Michael | Exploring Dark Energy Models through Cosmological Simulations | 55 | 600 | ||
| Teweldeberhan, Amanuel | Structural Prediction and Computation of Free Energy of Complex Systems at Finite Temperature | 75 | |||
| Wilks, Scott | Kinetic and Field Effects on Dense Multispecies Plasmas | 55 | 75 | ||
| Younes, Walid/ Schunck, Nicolas |
Nuclear Fission on a Grand Computational Scale | 55 | 75 | ||
Tier I |
||||
|---|---|---|---|---|
| PI | Project Title | Host | Allocation (kCore-Hrs/Week) |
Allocation (kCore-Hrs) |
| Correa, Alfredo | First-Principles Calculations of Radiation Damage and Electronic Stopping via Time-Dependent Density Functional Theory | Sierra | 200 | 10400 |
| Kemp, Andreas | Large-Scale Modeling of Intense Short-Pulse Laser Interaction for HEDLP and Fast Ignition | Sierra | 200 | 10400 |
| Lightstone, Felice | Complete Mechanistic Understanding of Small Molecule Binding to Acetylcholinesterase and the Neuronal Receptors: Free Energy Calculations for Future Drug Design | Sierra | 200 | 10400 |
| Ogitsu, Tadashi | Reactivity and Stability of Water–Semiconductor Interfaces for Photocatalytic Water Splitting Using ab-initio Molecular Dynamics | Sierra | 200 | 10400 |
| Vranas, Pavlos | Unlocking the Universe with HPC | uBGL | 1200 | 62400 |
Tier II |
||||
| Bonev, Stanimir | Unraveling Core Electron Chemistry in Materials under Extreme Pressure | Sierra | 50 | 2600 |
| Carpenter, Timothy | Opening of the Glutamate Receptor Channel via Steered Molecular Dynamics and the Nudged Elastic Band Method | Sierra | 50 | 2600 |
| DuBois, Jonathan | Benchmarking the Finite Temperature Homogeneous Electron Gas | Sierra | 50 | 2600 |
| Goldman, Nir | Quantum Simulations of Polymer Capsule Release into NIF Targets | Sierra | 50 | 2600 |
| Klein, Richard/ Tannahill, John |
The Advance of Uncertainty-Quantification Science with Application to Climate Modeling | Sierra | 50 | 2600 |
| Kramer, Kevin | High Fidelity Burnup Analysis, Fuel Performance and Sensitivity Analysis for Laser Inertial Fusion Energy (LIFE) | Sierra | 50 | 2600 |
| Lightstone, Felice/ Wong, Sergio |
Computational Advancements toward Faster, Cheaper and Safer Medical Countermeasure Development | Sierra | 50 | 2600 |
| Link, Anthony | Revolutionizing Laser Positron Physics | Sierra | 50 | 2600 |
| Mirin, Art | Very-High-Resolution Simulations of Sea Salt–Climate Interactions | Sierra | 50 | 2600 |
| Morales, Miguel | Quantum Monte Carlo Study of Hydrogen at High Pressure | Sierra | 50 | 2600 |
| Olivier, Scot/ Nikolaev, Sergei |
High-Fidelity Kessler Syndrome Simulations | Sierra | 50 | 2600 |
| Ormand, Erich | From Nucleons to Nuclei to Fusion Reactions | Sierra | 50 | 2600 |
| Soderlind, Per | Temperature Dependent Lattice Dynamics and Stabilization of High-Temperature Phases from First-Principles Theory | Sierra | 50 | 2600 |
| Weisgraber, Todd | Addressing Fundamental Problems in Turbulent Flows using High Performance Computing | Sierra | 50 | 2600 |
| Totals | Sierra | 1500 | 78000 | |
| uBGL | 1200 | 62400 | ||
Tier I |
||||
|---|---|---|---|---|
| PI | Project Title | Host | Allocation (kCPU-Hrs/Week) |
Allocation (kCPU-Hrs) |
| Kemp, Andreas | Large-Scale Modeling of Intense Short-Pulse Laser Interaction for HEDLP and Fast Ignition | Sierra | 200 | 10400 |
| Ormand, Erich | From Nucleons to Nuclei to Fusion Reactions | Sierra | 200 | 10400 |
| Rudd, Robert | Predicting Ramp Wave Plasticity from Using Quantum-based MD | uBGL | 1200 | 62400 |
| Vranas, Pavlos | Unlocking the Universe with HPC | uBGL | 1200 | 62400 |
| Wilks, Scott C. | Positron and Electron Generation by an Intense Laser Illuminating a Solid Target | Sierra | 200 | 10400 |
Tier II |
||||
| Belak, James | Stability and Evolution of Nuclear Fuels and Materials under Irradiation: A Meso-scale Phase-field Simulation Coupling Microstructure, Composition, and Phase Evolution under Extreme Radiation and Thermal Conditions | Sierra | 50 | 2600 |
| Bulatov, Vasily | Atomistic Simulations of Radiation Damage in Amorphous Metal Alloys | uBGL | 300 | 15600 |
| Carpenter, Timothy | Opening of the Glutamate Receptor Channel via Steered Molecular Dynamics and the Nudged Elastic Band Method | Sierra | 50 | 2600 |
| Chuang, Cathy | Very-High-Resolution Atmospheric Simulations with Interactive Chemistry and Sectional Aerosol Microphysics | Sierra | 50 | 2600 |
| DuBois, Jonathan | Achieving Chemical Accuracy | uBGL | 300 | 15600 |
| Hamel, Sebastian | Properties of Complex Mixtures under High Pressure | Sierra | 50 | 2600 |
| Hood, Randolph | Quantum Monte Carlo Calculations of Defects in Metals | uBGL | 300 | 15600 |
| Kramer, Kevin | High Fidelity Burnup Analysis, Fuel Performance and Sensitivity Analysis for Laser Inertial Fusion Energy (LIFE) | Sierra | 50 | 2600 |
| Lightstone, Felice | First-Principles Carbon Capture Catalyst Design: An Iterative Approach | uBGL | 300 | 15600 |
| Kuo, Will | First-Principles Simulations of CWA Interactions with Engineered Surfaces | uBGL | 300 | 15600 |
| Latkowski, Jeff | Dynamic Chamber Processes for LIFE | uBGL | 300 | 15600 |
| Lightstone, Felice | Complete Mechanistic Understanding of Small Molecule Binding to Acetylcholinesterase and the Neuronal Receptors: Free Energy Calculations for Future Drug Design | uBGL | 300 | 15600 |
| Ogitsu, Tadashi | Reactivity and Stability of Water-Semiconductor Interfaces for Photocatalytic Water Splitting Using Ab-Initio Molecular Dynamics | Sierra | 50 | 2600 |
| Rodgers, Arthur | Advanced Simulation of Seismic Wave Generation and Propagation for Nuclear Explosion Monitoring | Sierra | 50 | 2600 |
| Yang, Lin | Understanding Fracture Behaviors in Nanocrystalline Ni and Silica Glass | Sierra | 50 | 2600 |
| Younes, Walid | Nuclear Fission on a Grand Computational Scale | Sierra | 50 | 2600 |
| Totals | Sierra | 54600 | ||
| uBGL | 234000 | |||
Tier I |
||||
|---|---|---|---|---|
| PI | Project Title | Host | Allocation (kCPU-Hrs/Week) |
Allocation (kCPU-Hrs) |
| Hau-Riege, Stefan | Single-Molecule Imaging at LCLS | uBGL | 2000 | 104000 |
| Klein, Richard | The Advance of UQ Science with Application to Climate Modeling/ICF Design/Stockpile Stewardship Science | Atlas | 200 | 10400 |
| Hoffman, Robert | Supernova Grand Challenges on Atlas | Atlas | 200 | 10400 |
| Chuang, Cathy | Very-High-Resolution Atmospheric Simulations with Interactive Chemistry and Sectional Aerosol Microphysics | Atlas | 200 | 10400 |
| Kemp, Andreas | Large-Scale Modeling of Intense Short-Pulse Laser Interaction for HEDLP and Fast Ignition | Atlas | 200 | 10400 |
| Caspersen, Kyle | First-Principles Planetary Science | uBGL | 2000 | 104000 |
Tier II |
||||
| Kramer, Kevin | High Fidelity Burnup Analysis and Subsequent Full System Modeling for Laser Inertial Fusion Energy (LIFE) | Atlas | 50 | 2600 |
| Antoun, Tarabay | Mesoscale Modeling of Granular Materials under Dynamic Loading | uBGL | 500 | 26000 |
| Latkowski, Jeff | Dynamic Chamber Processes for LIFE | Atlas | 50 | 2600 |
| uBGL | 500 | 26000 | ||
| Rodgers, Artie | Global High-Resolution Simulations of Seismic Waves from Nuclear Explosions | Atlas | 50 | 2600 |
| Huang, Patrick | Ab Initio Atomic-Scale Simulations of the Electric Double Layer at the Alpha-Alumina(0001)/Electrolyte Interface | uBGL | 500 | 26000 |
| Gilmer, George | Modeling of Ultra-Short Laser Pulse Ablation | uBGL | 500 | 26000 |
| Rudd, Robert | Alloying Effects on Material Strength from First-Principles | uBGL | 500 | 2600 |
| Goldman, Nir | First-Principles Computational Design of Catalytic Materials | Atlas | 50 | 2600 |
| Xu, Xueqiao | Gyrokinetic and Fluid Simulations of Turbulence and Transport in Tokamak Plasmas | Atlas | 50 | 2600 |
| Eggleton, Peter | Stellar Structure and Evolution with Djehuty | Atlas | 50 | 2600 |
| Moriarty, John | Toward Petascale Atomistic Simulations with Quantum-Level Accuracy (Alloys and Dynamic Fracture) | Atlas | 50 | 2600 |
| uBGL | 500 | 26000 | ||
| Totals | Atlas | 59800 | ||
| uBGL | 364000 | |||
Tier I |
||||
|---|---|---|---|---|
| PI | Project Title | Host | Allocation (kCPU-Hrs/Week) |
Allocation (kCPU-Hrs) |
| Bader, David Mirin, Art |
Ultra High-Resolution Coupled Climate Simulation | Atlas | 160 | 11787 |
| Eggleton, Peter | Stellar Structure and Evolution | Atlas | 160 | 11787 |
| Fluss, Mike | Predictive Properties of Plutonium with Dynamical Mean Field Theory | Atlas | 100 | 7367 |
| Hinkel, D.E. Still, C.H. |
Towards a Predictive Capability for Laser Backscatter in NIF Ignition Targets | Atlas | 165 | 13155 |
| Klepeis, John | Impurity and Alloying Effects on Material Strength from First Principles | Atlas | 150 | 11050 |
| Lightstone, Felice | Complete Mechanistic Understanding of Small Molecule Binding to Acetylcholinesterase and the Nicotinic Acetylcholine Receptor: Free Energy Calculations for Future Drug Design | Atlas | 110 | 8103 |
| Tang, Miejie | Dislocation Patterns: Fractals or Cells? | Atlas | 140 | 10313 |
Tier II |
||||
| Caspersen, Kyle | First-Principles Planetary Science | Thunder | 60 | 4420 |
| Goldman, Nir | Long-time Scale Shock Dynamics of Astrophysical Ices | Thunder | 60 | 4420 |
| Hawreliak, James | Ramp Compression of Metals using MD Simulations | Thunder | 50 | 3683 |
| Kemp, Andreas | Intense Short-Pulse Laser-Plasma for Fast Ignition and Other Applications | Thunder | 60 | 4420 |
| Latkowski, Jeff | Toward High Fidelity Neutron Transport Analysis for Advanced Nuclear Energy Systems Using Deep Burn | Atlas | 50 | 3683 |
| Law, Richard | Simulation of Membrane Protein and Nanodisc Particles | Thunder | 45 | 3315 |
| Maxwell, Reed | Application of a Terrestrial Hydrologic Cycle Simulator at Sub-Continental Scales | Atlas | 50 | 3683 |
| Moriarty, John | Petascale Atomistic Simulations with Quantum-Level Accuracy | Atlas | 120 | 8840 |
| Navratil, Petr | Ab Initio Nuclear Structure and Reactions with QCD | Thunder | 25 | 1842 |
| Rodgers, Arthur | Advanced Explosion and Earthquake Simulations | Thunder | 35 | 2578 |
| Streitz, Fred | Direct Numerical Simulation of Hot Dense Radiative Plasmas | Thunder | 55 | 4052 |
| Xu, Xueqiao | Gyrokinetic Simulations of Turbulence and Transport in Tokamak Plasmas | Thunder | 30 | 2210 |
| Totals | Atlas | 88768 | ||
| Thunder | 30940 | |||
Tier I |
||||
|---|---|---|---|---|
| PI | Project Title | Host | Allocation (kCPU-Hrs/Week) |
Allocation (kCPU-Hrs) |
| Arsenlis, Tom Bulatov, Vasily |
Dislocation Patterns: Fractals or Cells? | Atlas | 200 | 13000 |
| Bringa, Eduardo Hawreliak, James |
Ramp Compression of Metals using MD Simulations | Atlas | 110 | 7150 |
| Hinkel, D.E. Still, C.H. |
Towards a Predictive Capability for Laser Backscatter in NIF Ignition Targets | Atlas | 150 | 9750 |
| Hoffman, R.D. | Supernova Grand Challenges on Atlas | Atlas | 77 | 5005 |
| Landa, A. | Predictive Properties of Plutonium with Dynamical Mean Field Theory | Atlas | 116 | 7540 |
| Moriarty, John | Petascale Atomistic Simulations with Quantum-Level Accuracy | Atlas | 138 | 8983 |
| Ormand, Erich | From QCD to Nuclei to Stars | Atlas | 42 | 2750 |
Tier II |
||||
| Abraham, Farid | Atomic Simulation of Shockless Compression | Thunder | 50 | 3250 |
| Abraham, Farid | Tilted Accretion Disks Around Rapidly Rotating Black Holes | Thunder | 6 | 410 |
| Bader, David Mirin, Art |
Ultra High-Resolution Coupled Climate Simulation | Atlas | 150 | 9750 |
| Goldman, Nir | Long-time Scale Shock Dynamics of Astrophysical Ices | Atlas | 100 | 6500 |
| Kuo, Will | Multi-Component Heterogeneous Processes in Atmospheric Chemistry | Thunder | 115 | 7488 |
| Law, Richard | Simulation of Membrane Protein and Nanodisc Particles | Thunder | 100 | 6500 |
| Nevins, W.N. Xu, Xueqiao |
Gyrokinetic Simulations of Turbulence and Transport in Tokamak Plasmas | Atlas | 45 | 2956 |
| Rodgers, Arthur | Advanced Explosion and Earthquake Simulations | Thunder | 50 | 3250 |
| Wilks, Scott | Intense Laser-Plasma Interactions in High-Energy-Density Science: Full-Scale Simulations of Reduced-Mass Targets and Wakefield Accelerators | Atlas | 100 | 6500 |
| Williamson, Andrew | Quantum Simulations of Nanomaterials under Pressure | Thunder | 150 | 9750 |
| Totals | Atlas | 79884 | ||
| Thunder | 30648 | |||
Tier I |
||||
|---|---|---|---|---|
| PI | Project Title | Host | Allocation (kCPU-Hrs/Week) |
Allocation (kCPU-Hrs) |
| Abraham, Farid Pitera, Jed Swope, William |
Protein Folding at the Speed Limit | Thunder | 57 | 5902 |
| Bulatov, Vasily | Dynamics and Self-Organized Patterning of Lines | Thunder | 21 | 2227 |
| Evans, Reed | Shock-Generated Coherent Radiation | Thunder | 24 | 2403 |
| Mundy, Christopher | Unraveling the Mysteries of Atmospheric and Planetary Water Using First-Principles Methods and Terascale Computing Resources | Thunder | 57 | 5902 |
| Schwegler, Eric | Towards the Simulation of Nano-Fluidic Devices: Wet Transport of Nanoparticles in Highly Confined Media | Thunder | 94 | 9799 |
| Taylor, John Bala, G. |
Regional Scale Climate Change Detection | Thunder | 86 | 8908 |
Tier II |
||||
| Hood, Randolph Patel, Mehul |
Supersqueezing: Hybridization and Multiphase Competition in the Melting and Solidification of High-Z Metals | Thunder | 15 | 1559 |
| Norman, Mike | Enzo Lightcone Simulations | Thunder | 9 | 483 |
| Totals | Thunder | 37182 | ||
