Search NASA⌕ Search

SEARCH · Search NASA

Results for “Petascale Computing”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4

SPARC-X: Quantum simulations at extreme scale - reactive dynamics from first principles

We have developed the massively parallel electronic structure code SPARC-X: a computational framework for performing Kohn-Sham Density Functional Theory (DFT) calculations that can scale linearly with the number of atoms in the system, while being able to leverage petascale and emerging exascale parallel computers to study chemical phenomena at unprecedented length and time scales. SPARC-X exploits a recent breakthrough in electronic structure methodologies: systematically improvable, strictly local, orthonormal, discontinuous real-space bases that efficiently and systematically capture the local chemistry of the system. With further adaptation using new machine-learning techniques and the use of the massively parallel Spectral Quadrature (SQ) electronic structure method, the algorithmic complexity and prefactor associated with DFT calculations involving semilocal as well as hybrid functionals are dramatically reduced. Using petascale computational resources, SPARC-X enables quantum mechanical simulations at length and time scales previously accessible only by empirical approaches, e.g., 1,000,000 atoms for a few picoseconds using semilocal functionals or 1,000 atoms for a few picoseconds using hybrid functionals. Using exascale resources, the sizes and times targeted are two orders of magnitude larger. Such a capability has applications in a wide variety of chemical sciences, including reactive interfaces where large length- and/or long time-scales are needed and traditional force fields fail. This is particularly important in dynamic catalysis, where bond breaking and formation must be understood in detail. We developed, tested, and employed the SPARC-X framework to understand the photocatalytic properties of TiO 2 nanoparticles, revealing finite size effects that cannot be captured with standard model systems or functionals. This integrated development and application strategy ensures that SPARC-X remains a robust, efficient, and scalable software package for quantum simulations on current petascale and emerging exascale computing resources.

97 MATHEMATICS AND COMPUTING↗

Runtime System for I/O Staging in Support of In-Situ Processing of Extreme Scale Data

Our research in this project focused on creating and evaluating an I/O infrastructure and tools for extreme-scale applications and machines so that scientists can reduce their time to discovery at small cost in machine resources and consequent power consumption. We wanted to provide tools that are highly scalable, portable, and easy-to-use, so that scientists can gain control of their science, and concentrate on producing important scientific discovery in their own domain. Accelerating the rate of insight and scientific productivity, therefore, demands new solutions to managing the avalanche of data expected at extreme scale.

97 MATHEMATICS AND COMPUTING↗

Hierarchical Petascale Simulation Framework for Stress Corrosion Cracking

Reaction Dynamics in Energetic Materials: Detonation is a prototype of mechanochemistry, in which mechanically and thermally induced chemical reactions far from equilibrium exhibit vastly different behaviors. It is also one of the hardest multiscale physics problems, in which diverse length and time scales play important roles. The CACS group has performed multimillion-atom reactive MD simulations to reveal a novel two-stage reaction mechanism during the detonation of cyclotrimethylenetrinitramine (RDX) crystal. Rapid production of N2 and H2O within ~10 ps is followed by delayed production of CO molecules within ~ 1 ns. They found that further decomposition towards the final products is inhibited by the formation of large metastable C- and O-rich clusters with fractal geometry. The CACS group has also simulated the oxidation dynamics of close-packed aggregates of aluminum nanoparticles passivated by oxide shells. Their simulation results suggest an unexpectedly active role of the oxide shell as a nanoreactor.

20 FOSSIL-FUELED POWER PLANTS↗

Adjusting process count on demand for petascale global optimization

There are many challenges that need to be met before efficient and reliable computation at the petascale is possible. Many scientific and engineering codes running at the petascale are likely to be memory intensive, which makes thrashing a serious problem for many petascale applications. One way to overcome this challenge is to use a dynamic number of processes, so that the total amount of memory available for the computation can be increased on demand. This paper describes modifications made to the massively parallel global optimization code pVTdirect in order to allow for a dynamic number of processes. In particular, the modified version of the code monitors memory use and spawns new processes if the amount of available memory is determined to be insufficient. The primary design challenges are discussed, and performance results are presented and analyzed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Petascale supercomputing to accelerate the design of high-temperature alloys

Recent progress in high-performance computing and data informatics has opened up numerous opportunities to aid the design of advanced materials. Herein, we demonstrate a computational workflow that includes rapid population of high-fidelity materials datasets via petascale computing and subsequent analyses with modern data science techniques. We use a first-principles approach based on density functional theory to derive the segregation energies of 34 microalloying elements at the coherent and semi-coherent interfaces between the aluminium matrix and the θ '-Al 2 Cu precipitate, which requires several hundred supercell calculations. We also perform extensive correlation analyses to identify materials descriptors that affect the segregation behaviour of solutes at the interfaces. Finally, we show an example of leveraging machine learning techniques to predict segregation energies without performing computationally expensive physics-based simulations. As a result, the approach demonstrated in the present work can be applied to any high-temperature alloy system for which key materials data can be obtained using high-performance computing.

36 MATERIALS SCIENCE↗

Mapping to Irregular Torus Topologies and Other Techniques for Petascale Biomolecular Simulation, In: SC '14: Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis

Currently deployed petascale supercomputers typically use toroidal network topologies in three or more dimensions. While these networks perform well for topology-agnostic codes on a few thousand nodes, leadership machines with 20,000 nodes require topology awareness to avoid network contention for communication-intensive codes. Topology adaptation is complicated by irregular node allocation shapes and holes due to dedicated input/output nodes or hardware failure. In the context of the popular molecular dynamics program NAMD, we present methods for mapping a periodic 3-D grid of fixed-size spatial decomposition domains to 3-D Cray Gemini and 5-D IBM Blue Gene/Q toroidal networks to enable hundred-million atom full machine simulations, and to similarly partition node allocations into compact domains for smaller simulations using multiple copy algorithms. Additional enabling techniques are discussed and performance is reported for NCSA Blue Waters, ORNL Titan, ANL Mira, TACC Stampede, and NERSC Edison.

Computer Science↗

Community Petascale Project for Accelerator Science and Simulation: Advancing Computational Science for Future Accelerators and Accelerator Technologies

The design and performance optimization of particle accelerators are essential for the success of the DOE scientific program in the next decade. Particle accelerators are very complex systems whose accurate description involves a large number of degrees of freedom and requires the inclusion of many physics processes. Building on the success of the SciDAC-1 Accelerator Science and Technology project, the SciDAC-2 Community Petascale Project for Accelerator Science and Simulation (ComPASS) is developing a comprehensive set of interoperable components for beam dynamics, electromagnetics, electron cooling, and laser/plasma acceleration modelling. ComPASS is providing accelerator scientists the tools required to enable the necessary accelerator simulation paradigm shift from high-fidelity single physics process modeling (covered under SciDAC1) to high-fidelity multiphysics modeling. Our computational frameworks have been used to model the behavior of a large number of accelerators and accelerator R&D experiments, assisting both their design and performance optimization. As parallel computational applications, the ComPASS codes have been shown to make effective use of thousands of processors. ComPASS is in the first year of executing its plan to develop the next-generation HPC accelerator modeling tools. ComPASS aims to develop an integrated simulation environment that will utilize existing and new accelerator physics modules with petascale capabilities, by employing modern computing and solver technologies. The ComPASS vision is to deliver to accelerator scientists a virtual accelerator and virtual prototyping modeling environment, with the necessary multiphysics, multiscale capabilities. The plan for this development includes delivering accelerator modeling applications appropriate for each stage of the ComPASS software evolution. Such applications are already being used to address challenging problems in accelerator design and optimization. The ComPASS organization for software development and applications accounts for the natural domain areas (beam dynamics, electromagnetics, and advanced acceleration), and all areas depend on the enabling technologies activities, such as solvers and component technology, to deliver the desired performance and integrated simulation environment. The ComPASS applications focus on computationally challenging problems important for design or performance optimization to all major HEP, NP, and BES accelerator facilities. With the cost and complexity of particle accelerators rising, the use of computation to optimize their designs and find improved operating regimes becomes essential, potentially leading to significant cost savings with modest investment.

43 PARTICLE ACCELERATORS↗

Damaris: Addressing performance variability in data management for post-petascale simulations

With exascale computing on the horizon, reducing performance variability in data management tasks (storage, visualization, analysis, etc.) is becoming a key challenge in sustaining high performance. Here, this variability significantly impacts the overall application performance at scale and its predictability over time. In this article, we present Damaris, a system that leverages dedicated cores in multicore nodes to offload data management tasks, including I/O, data compression, scheduling of data movements, in situ analysis, and visualization. We evaluate Damaris with the CM1 atmospheric simulation and the Nek5000 computational fluid dynamic simulation on four platforms, including NICS’s Kraken and NCSA’s Blue Waters. Our results show that (1) Damaris fully hides the I/O variability as well as all I/O-related costs, thus making simulation performance predictable; (2) it increases the sustained write throughput by a factor of up to 15 compared with standard I/O approaches; (3) it allows almost perfect scalability of the simulation up to over 9,000 cores, as opposed to state-of-the-art approaches that fail to scale; and (4) it enables a seamless connection to the VisIt visualization software to perform in situ analysis and visualization in a way that impacts neither the performance of the simulation nor its variability. In addition, we extended our implementation of Damaris to also support the use of dedicated nodes and conducted a thorough comparison of the two approaches—dedicated cores and dedicated nodes—for I/O tasks with the aforementioned applications.

97 MATHEMATICS AND COMPUTING↗

Data Locality Enhancement of Dynamic Simulations for Exascale Computing (Final Report)

The development of modern processors exhibits two trends that complicate the optimizations of modern software. The first is the increasing sensitivity of processors' throughput to irregularities in computation. With more processors produced through a massive integration of simple cores, future systems will increasingly favor regular data-level parallel computations, but deviate from the needs of applications with complex patterns. Some evidences are already shown on Graphic Processing Units (GPU): Irregular data accesses (e.g., indirect references A[D[i]]) and conditional branches are limiting many GPU applications' performance at a level an order of magnitude lower than the peak of GPU. The second hardware trend is the growing gap between memory bandwidth and the aggregate speed—that is, the sum of all cores' computing power—of a Chip Multiprocessor (CMP). Despite the capped growth of the peak CPU speed, the aggregate speed of a CMP keeps increasing as more cores get into a single chip. It is expected that by 2018, node concurrency in an exascale system will increase by hundreds of times, whereas, memory bandwidth will expand by only 10 to 20 times. Consequently, data movement and storage is expected to consume more than 70% of the total system power. Bridging this gap is difficult; the complexities of modern CMP memory hierarchy make it even harder: Data cache becomes shared among computing units, and the sharing is often non-uniform—whether two computing units share a cache depends on their proximity and the level of the cache. On the recent IBM Power7 architecture, for instance, four hardware contexts (or SMT threads) in a core share the entire memory hierarchy, all cores in one chip share an on-chip L3 cache, and cores across chips share L3 and main memory through off-chip connections. These two trends complicate the translation of computing power into performance, especially for a program with either intensive data accesses or complex patterns in data accesses or control flow paths. Unfortunately, both attributes present and will persist in a class of important applications. For instance, many scientific simulations deal with a large volume of data. And meanwhile, as most real-world processes are non-uniform and evolving (e.g., the evolution of a galaxy or the process of a drug injection), both the computations and data accesses of these programs tend to be irregular and dynamically changing. Currently, the lack of support to these applications on modern CMP severely limits their performance. On GPU, as our recent study shows and other studies echo, performance enhancement of a factor of integers is possible when memory accesses or control flows are streamlined for a set of GPU applications. On multicore CPU, our studies show that traditional locality enhancement, for being oblivious to the new features of multicore memory hierarchy, may even cause large slowdown to data-intensive dynamic applications. The severity of the issues is expected to worsen as the two hardware trends continue. Some recent studies try to match software with the trends, but in a limited scope or manner. For irregularities on GPU, most studies focus on irregularities analyzable through static analysis (e.g., data accesses in regular loops). Dynamic irregularities are harder to address because the needed analysis and transformations typically have to happen at run time. Some other research resorts to hardware extensions, an actual adoption of which is unclear for the entailed space cost and complexity. For data locality, recent years have seen some exploitations of the new memory hierarchy on multicore for performance, but most of them are on process or thread scheduling, rather than program transformations. Our recent study reveals that program-level transformations may magnify the scheduling benefits by a factor of seven, concluding that program-level transformation should play a central role for data locality enhancement on modern CMP. But research in this direction has been sparse, and most have focused on data layout or cache performance modeling, rather than program transformations to match with the new memory hierarchy features. Overall, it is still an open question how to bridge the gap between dynamic computations and the two prominent properties of modern processors. The goal of this project is to develop a set of techniques and software tools to enhance the matching between memory accesses in dynamic simulations and the prominent features of modern and future CMP, alleviating the memory performance issues for petascale and exascale computing. This report summarizes the discoveries and products produced throughout this project. It includes free launch, a new software approach to overcoming the shortcomings of both methods; coherence-free multiview, an approach that allows multiple views of a single data object to co-exist on GPU memory during a GPU kernel execution; algorithmic optimizations to data analytics problems, especially those that involve lots of distance calculations. Supporting dynamic parallelism is important for GPU to benefit a broad range of applications. There are currently two fundamental ways for programs to exploit dynamic parallelism on GPU: a software-based approach with software-managed worklists, and a hardware-based approach through dynamic subkernel launches. Neither is satisfactory. The former is complicated to program and is often subject to some load imbalance; the latter suffers large runtime overhead. In this work, we propose free launch, a new software approach to overcoming the shortcomings of both methods. It allows programmers to use subkernel launches to express dynamic parallelism. It employs a novel compiler-based code transformation named subkernel launch removal to replace the subkernel launches with the reuse of parent threads. Coupled with an adaptive task assignment mechanism, the transformation reassigns the tasks in the subkernels to the parent threads with a good load balance. The technique requires no hardware extensions, immediately deployable on existing GPUs. It keeps the programming convenience of the subkernel launch-based approach while avoiding its large runtime overhead. Meanwhile, its superior load balancing makes it outperform manual worklist-based techniques by 3X on average. The work was published at the 48th Annual IEEE/ACM International Symposium on Microarchitecture (Micro'2015). A Graphic Processing Unit (GPU) system is typically equipped with many types of memory (e.g., global, constant, texture, shared, cache). Data placement determines what data are placed on which type of memory, essential for GPU memory performance. Prior optimizations of data placement always require a single view of a data object on memory, which limits the optimization effectiveness. In this work, we propose coherence-free multiview, an approach that allows multiple views of a single data object to co-exist on GPU memory during a GPU kernel execution. We demonstrate that under certain conditions, the multiple views can remain incoherent while facilitating enhanced data placement. We present a theorem and some compiler support to ensure the soundness of the usage of coherence-free multiview. We further develop reference-discerning data placement, a new way to enhance data placements on GPU. It enables more flexible data placements by using coherence-free multiview to leverage the slack in coherence requirement of some GPU programs. Experiments on three types of GPU systems show that, with less than 200KB space cost, the new data placement technique can provide a 1.6X average (up to 4.27X) speedup. In addition, we have examined algorithmic optimizations to data analytics problems, especially those that involve lots of distance calculations. Computing distances among data points is an essential part of many important algorithms in data analytics, graph analysis, and other domains. In each of these domains, developers have spent significant manual effort optimizing algorithms, often through novel applications of the triangle equality, in order to minimize the number of distance computations in the algorithms. In this work, we observe that many algorithms across these domains can be generalized as an instance of a generic distance-related abstraction. Based on this abstraction, we derive seven principles for correctly applying the triangular inequality to optimize distance-related algorithms. Guided by the findings, we develop Triangular OPtimizer (TOP), the first software framework that is able to automatically produce optimized algorithms that either matches or outperforms manually designed algorithms for solving distance-related problems. TOP achieves up to 237x speedups and 2.5X on average. The work has been published at the 32nd International Conference on Machine Learning (ICML'15) and the 41st International Conference on Very Large Data Bases (VLDB'15).

42 ENGINEERING↗

A Need for Better Management of Heterogenous HPC Resources

Achieving computational rates beyond the petascale requires an increasing amount of heterogeneity in our highperformance computing (HPC) hardware. This heterogeneity, in turn, means that a node of an HPC system can no longer be considered a monolithic resource. Rather, a node has many individual components such as processors, cores, SMT threads, accelerators, and tierd memories that must be further allocated and managed by... something. Currently, that something is an ad-hoc mix of arguments and environments when launching jobs. We follow the same process used on prior HPC systems with nodes of uniform components; unfortunately, the shims introduced to provide the additional specification of node-level components are inconsistent and unwieldy. As we shall see, even at our current moderate level of heterogeneity our effective utilization of HPC software is hampered by poor resource management. Future systems will continue to grow in heterogeneity both in number and type of resources. Our current approach to resource management cannot scale. We need a more cohesive approach to managing heterogeneous resources in HPC systems.

97 MATHEMATICS AND COMPUTING↗

Planning for Pre-Exascale Platform Environment (Fiscal Year 2015 Level 2 Milestone 5216)

This Plan for ASC Pre-Exascale Platform Environments document constitutes the deliverable for the fiscal year 2015 (FY15) Advanced Simulation and Computing (ASC) Program Level 2 milestone Planning for Pre-Exascale Platform Environment. It acknowledges and quantifies challenges and recognized gaps for moving the ASC Program towards effective use of exascale platforms and recommends strategies to address these gaps. This document also presents an update to the concerns, strategies, and plans presented in the FY08 predecessor document that dealt with the upcoming (at the time) petascale high performance computing (HPC) platforms. With the looming push towards exascale systems, a review of the earlier document was appropriate in light of the myriad architectural choices currently under consideration. The ASC Program believes the platforms to be fielded in the 2020s will be fundamentally different systems that stress ASC’s ability to modify codes to take full advantage of new or unique features. In addition, the scale of components will increase the difficulty of maintaining an errorfree system, thus driving new approaches to resilience and error detection/correction. The code revamps of the past, from serial- to vector-centric code to distributed memory to threaded implementations, will be revisited as codes adapt to a new message passing interface (MPI) plus “x” or more advanced and dynamic programming models based on architectural specifics. Development efforts are already underway in some cases, and more difficult or uncertain aspects of the new architectures will require research and analysis that may inform future directions for program choices. In addition, the potential diversity of system architectures may require parallel if not duplicative efforts to analyze and modify environments, codes, subsystems, libraries, debugging tools, and performance analysis techniques as well as exploring new monitoring methodologies. It is difficult if not impossible to selectively eliminate some of these activities until more information is available through simulations of potential architectures, analysis of systems designs, and informed study of commodity technologies that will be the constituent parts of future platforms.

97 MATHEMATICS AND COMPUTING↗

SciDAC3 SUPER Performance Institute, University of Oregon Contributions (Final Report)

The SciDAC-3 Institute for Sustained Performance, Energy, and Resilience (SUPER) focused on developing technology and leveraging expertise towards ensuring that computational scientists could successfully exploit existing and emerging DOE high performance computing systems. To achieve this goal, SUPER was organized into research thrusts focusing on performance engineering, auto-tuning, performance tools, energy efficiency, resilience and multi-objective optimization, with a target of facilitating effective utilization of near term HPC systems. As described in this summary document, our teams’ significant insights into both application- and architecture-awareness drove numerous innovations across our stated research areas, while significantly improving the performance, portability, and functionality of numerous SciDAC partnership applications, enabling scientific simulation at unprecedented scale. Additionally, the tools, methodologies, and collaborations developed under this project will continue paying dividends as we face the challenges of forthcoming multi-petascale and exascale computing technologies.

97 MATHEMATICS AND COMPUTING↗

Commnity Petascale Project for Accelerator Science And Simulation: Advancing Computational Science for Future Accelerators And Accelerator Technologies

The design and performance optimization of particle accelerators are essential for the success of the DOE scientific program in the next decade. Particle accelerators are very complex systems whose accurate description involves a large number of degrees of freedom and requires the inclusion of many physics processes. Building on the success of the SciDAC-1 Accelerator Science and Technology project, the SciDAC-2 Community Petascale Project for Accelerator Science and Simulation (ComPASS) is developing a comprehensive set of interoperable components for beam dynamics, electromagnetics, electron cooling, and laser/plasma acceleration modelling. ComPASS is providing accelerator scientists the tools required to enable the necessary accelerator simulation paradigm shift from high-fidelity single physics process modeling (covered under SciDAC1) to high-fidelity multiphysics modeling. Our computational frameworks have been used to model the behavior of a large number of accelerators and accelerator R&D experiments, assisting both their design and performance optimization. As parallel computational applications, the ComPASS codes have been shown to make effective use of thousands of processors.

43 PARTICLE ACCELERATORS↗

Machine-Learning for Excited-State Dynamics

The primary objective of this computational chemistry sciences team is to design a machine learning NAMD environment that will utilize current petascale and future exascale computational capabilities to advance understanding of charge and energy flow in materials. Our machine-learning NAMD environment will 1) integrate advanced NAMD capabilities directly into electronic structure software (e.g., ABINIT, Quantum Espresso, VASP, etc.); 2) merge the preparatory tools of Pychemia into PYXAID and Avogadro environments so that massive data collection from NAMD simulations.

36 MATERIALS SCIENCE↗

Topology for Statistical Modeling of Petascale Data

Many commonly used algorithms for mathematical analysis do not scale well enough to accommodate the size or complexity of petascale data produced by computational simulations. The primary goal of this project is to develop new mathematical tools that address both the petascale size and uncertain nature of current data. At a high level, the approach of the entire team involving all three institutions is based on the complementary techniques of combinatorial topology and statistical modelling. In particular, we use combinatorial topology to filter out spurious data that would otherwise skew statistical modelling techniques, and we employ advanced algorithms from algebraic statistics to efficiently find globally optimal fits to statistical models. The overall technical contributions can be divided loosely into three categories: (1) advances in the field of combinatorial topology, (2) advances in statistical modelling, and (3) new integrated topological and statistical methods. Roughly speaking, the division of labor between our 3 groups (Sandia Labs in Livermore, Texas A&M in College Station, and U Utah in Salt Lake City) is as follows: the Sandia group focuses on statistical methods and their formulation in algebraic terms, and finds the application problems (and data sets) most relevant to this project, the Texas A&M Group develops new algebraic geometry algorithms, in particular with fewnomial theory, and the Utah group develops new algorithms in computational topology via Discrete Morse Theory. However, we hasten to point out that our three groups stay in tight contact via videconference every 2 weeks, so there is much synergy of ideas between the groups. The following of this document is focused on the contributions that had grater direct involvement from the team at the University of Utah in Salt Lake City.

97 MATHEMATICS AND COMPUTING↗

SCIDAC Center for simulation of wave particle interactions CompX participation

Harnessing the energy that is released in fusion reactions would provide a safe and abundant source of power to meet the growing energy needs of the world population. The next step toward the development of fusion as a practical energy source is the construction of ITER, a device capable of producing and controlling the high performance plasma required for self-sustaining fusion reactions, or “burning” plasma. The input power required to drive the ITER plasma into the burning regime will be supplied primarily with a combination of external power from radio frequency waves in the ion cyclotron range of frequencies and energetic ions from neutral beam injection sources, in addition to internally generated Ohmic heating from the induced plasma current that also serves to create the magnetic equilibrium for the discharge. The ITER project is a large multi-billion dollar international project in which the US participates. The success of the ITER project depends critically on the ability to create and maintain burning plasma conditions, it is absolutely necessary to have physics-based models that can accurately simulate the RF processes that affect the dynamical evolution of the ITER discharge. The Center for Simulation of WavePlasma Interactions (CSWPI), also known as RF-SciDAC, is a multi-institutional collaboration that has conducted ongoing research aimed at developing: (1) Coupled core-to-edge simulations that will lead to an increased understanding of parasitic losses of the applied RF power in the boundary plasma between the RF antenna and the core plasma; (2) Development of models for core interactions of RF waves with energetic electrons and ions (including fusion alpha particles and fast neutral beam ions) that include a more accurate representation of the particle dynamics in the combined equilibrium and wave fields; and (3) Development of improved algorithms that will take advantage of massively parallel computing platforms at the petascale level and beyond to achieve the needed physics, resolution, and/or statistics to address these issues. CompX provides computer codes and analysis for the calculation of the electron and ion distributions in velocity-space and plasma radius which are necessary for reliable calculations of power deposition and toroidal current drive due to combined radiofrequency and neutral beam at high injected powers. It has also contributed to ray tracing modeling of injected radiofrequency powers, and to coupling between full-wave radiofrequency wave models and the distribution function calculations. In the course of this research, the Fokker-Planck distribution function calculation was made substantially more realistic by inclusion of finite-width drift-orbit effects (FOW). FOW effects were also implemented in a calculation of the phase-space diffusion resulting from radiofrequency full-wave models. Average level of funding for CompX was approximately three man-months per year.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Modeling Multiscale-Multiphase-Multicomponent Subsurface Reactive Flows Using Advanced Computing

The DOE SciDAC program funded a team that developed PFLOTRAN, the next-generation (peta-scale) massively parallel, multiphase, multicomponent reactive flow and transport code. These codes are required to improve understanding and risk management of subsurface contaminant migration and geological sequestration of carbon dioxide. The important fate and transport processes occurring in the subsurface span a wide range of spatial and temporal scales, and involve nonlinear interactions among many different chemical constituents. Due to the complexity of this problem, modeling subsurface processes normally requires simplifying assumptions. However, tools of advanced scientific computing that have been used in other areas such as energy and materials research can also help address challenging problems in the environmental and geoscience fields. The overall project was led by Los Alamos National Laboratory and included Argonne, Oak Ridge and Pacific Northwest National Laboratories, in addition to the University of Illinois. This report summarizes the results of the research done at the University of Illinois, which focused on improvements to the underlying physical and computational modeling of certain transport and mixing processes.

58 GEOSCIENCES↗