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Jet Propulsion Laboratory computer scientists developed a unique software framework to help NASA manage its massive amounts of science data. Through a partnership with the Apache Software Foundation of Forest Hill, Maryland, the technology is now available as an open-source solution and is in use by cancer researchers and pediatric hospitals.
A performance evaluation of a variety of computers frequently found in a scientific or engineering research environment was conducted using a synthetic and application program benchmarks. From a performance perspective, emerging commodity processors have superior performance relative to legacy mainframe computers. In many cases, the PC clusters exhibited comparable performance with traditional mainframe hardware when 8-12 processors were used. The main advantage of the PC clusters was related to their cost. Regardless of whether the clusters were built from new computers or whether they were created from retired computers their performance to cost ratio was superior to the legacy mainframe computers. Finally, the typical annual maintenance cost of legacy mainframe computers is several times the cost of new equipment such as multiprocessor PC workstations. The savings from eliminating the annual maintenance fee on legacy hardware can result in a yearly increase in total computational capability for an organization.
The advent of widespread use of artificial intelligence (AI) and machine learning (ML) models in science, coupled with fast data production rates of scientific instruments strain the traditional batch-oriented high-performance computing (HPC) environment. As scientific exploration continues to require more data and faster processing and analysis, new emerging technologies and capabilities to enable cross-facility and time-sensitive workflows are required for seamless integration of HPC and experimental facilities. The Advanced Computing Ecosystem (ACE) is a strategic initiative within the Oak Ridge Leadership Computing Facility (OLCF) established in 2024 to support the development of cutting-edge technologies to advance computational research and infrastructure at OLCF and across the Department of Energy (DOE). Several DOE initiatives are spearheading the evolution of the scientific landscape by blurring facility boundaries and connecting the user facilities to advance scientific capabilities and ensure energy dominance. The DOE Integrated Research Infrastructure (IRI) program is one example that is laying a foundation to support complex cross-facility workflows. The IRI program aims to integrate diverse computational resources, data infrastructures, and scientific instruments to facilitate collaboration and accelerate scientific discovery. The Interconnected Science Ecosystem (INTERSECT) initiative at Oak Ridge National Laboratory (ORNL) is another example that aims to revolutionize scientific research through AI-driven, interconnected autonomous laboratories and research facilities. Finally, the American Science Cloud (AmSC), recently announced in the “One Big Beautiful Bill”, aims to leverage prior infrastructure efforts of the IRI and automation and AI efforts of INTERSECT (and others) to build a federated, AI-augmented AmSC platform to unify the DOE’s computing, experimental, and data resources to catalyze scientific innovation.
The research initiatives supported by the U.S. Department of Energy (DOE) Grant DE-SC0022265 are fundamentally aimed at pioneering advanced machine learning (ML) techniques for scientific data compression within high-performance computing (HPC) environments. This comprehensive body of work addresses the critical challenge posed by the exponential growth of data generated by scientific simulations in domains such as fusion energy, climate modeling, and computational fluid dynamics (CFD). A core objective is to develop compression algorithms that achieve substantial data reduction—often by orders of magnitude—while rigorously ensuring the fidelity of both the primary data (PD) and scientifically crucial derived quantities of interest (QoI). The methodologies deployed under this grant integrate sophisticated deep learning architectures, prominently featuring autoencoders, advanced generative models like conditional diffusion, and hybrid learning techniques. Key innovations include the development of Guaranteed Autoencoders (GAE) and the Guaranteed Conditional Diffusion with Tensor Correction (GCDTC) framework, which provide explicit, instance-level error bounds on reconstructed data. Furthermore, specialized strategies such as nonlinear constraint satisfaction are employed to preserve the integrity of QoI, a vital requirement for the trustworthiness of downstream scientific analyses. This research also focuses on the design and implementation of scalable, GPU-accelerated software pipelines that seamlessly integrate into existing HPC workflows, ensuring both computational efficiency and practical applicability. The CAESAR framework, for example, unifies foundation and generative models to create an adaptive and efficient compression solution for spatio-temporal scientific data. Collectively, these efforts represent a significant advancement in mitigating the scientific data deluge, enabling more effective data management, accelerated scientific discovery, and optimized utilization of HPC resources.
We have built build and analyzed fundamental mathematical tools that enable sparse recovery of scientific data for high performance computing, experimental facilities and sensor measurement. The proposed work will impact many areas of research across the DOE. We have designed, developed and analyzed fast scalable algorithms for the sparse recovery of scientific data sets that may be extremely large, generated very quickly and distributed across multiple storage devices. The algorithms we developed will be used to process the copious amounts of scientific data generated by the DOE supercomputer simulations and by DOE experimental and observational facilities. They leverage the fact that while the amount of data produced can be extremely large, the actual quantities of interest (QoI's) are often sparse, either in space time, or in some feature space. Mathematically, notions of compressive sensing, including l1 regularized and total variation regularized optimization have played an important part in this effort.
The SpatioTemporal Adaptive Resolution Encoding (STARE) is a unifying scheme encoding geospatial and temporal information for organizing data on scalable computing/storage resources, minimizing expensive data transfers. STARE provides a compact representation that turns set-logic functions into integer operations, e.g. conditional sub-setting, taking into account representative spatiotemporal resolutions of the data in the datasets. STARE geo-spatiotemporally aligns data placements of diverse data on massive parallel resources to maximize performance. Automating important scientific functions (e.g. regridding) and computational functions (e.g. data placement) allows scientists to focus on domain-specific questions instead of expending their efforts and expertise on data processing. With STARE-enabled automation, SciDB (Scientific Database) plus STARE provides a database interface, reducing costly data preparation, increasing the volume and variety of interoperable data, and easing result sharing. Using SciDB plus STARE as part of an integrated analysis infrastructure dramatically eases combining diametrically different datasets.
In this study we developed an efficient Bayesian inversion framework for interpreting marine seismic amplitude versus angle (AVA) and controlled source electromagnetic (CSEM) data for marine reservoir characterization. The framework uses a multi-chain Markov-chain Monte Carlo (MCMC) sampler, which is a hybrid of DiffeRential Evolution Adaptive Metropolis (DREAM) and Adaptive Metropolis (AM) samplers. The inversion framework is tested by estimating reservoir-fluid saturations and porosity based on marine seismic and CSEM data. The multi-chain MCMC is scalable in terms of the number of chains, and is useful for computationally demanding Bayesian model calibration in scientific and engineering problems. As a demonstration, the approach is used to efficiently and accurately estimate the porosity and saturations in a representative layered synthetic reservoir. The results indicate that the seismic AVA and CSEM joint inversion provides better estimation of reservoir saturations than the seismic AVA-only inversion, especially for the parameters in deep layers. The performance of the inversion approach for various levels of noise in observational data was evaluated – reasonable estimates can be obtained with noise levels up to 25%. Sampling efficiency due to the use of multiple chains was also checked and was found to have almost linear scalability.
The research initiatives supported by the U.S. Department of Energy (DOE) Grant DE-SC0022265 are fundamentally aimed at pioneering advanced machine learning (ML) techniques for scientific data compression within high-performance computing (HPC) environments. This comprehensive body of work addresses the critical challenge posed by the exponential growth of data generated by scientific simulations in domains such as fusion energy, climate modeling, and computational fluid dynamics (CFD). A core objective is to develop compression algorithms that achieve substantial data reduction—often by orders of magnitude—while rigorously ensuring the fidelity of both the primary data (PD) and scientifically crucial derived quantities of interest (QoI). The methodologies deployed under this grant integrate sophisticated deep learning architectures, prominently featuring autoencoders, advanced generative models like conditional diffusion, and hybrid learning techniques. Key innovations include the development of Guaranteed Autoencoders (GAE) and the Guaranteed Conditional Diffusion with Tensor Correction (GCDTC) framework, which provide explicit, instance-level error bounds on reconstructed data. Furthermore, specialized strategies such as nonlinear constraint satisfaction are employed to preserve the integrity of QoI, a vital requirement for the trustworthiness of downstream scientific analyses. This research also focuses on the design and implementation of scalable, GPU-accelerated software pipelines that seamlessly integrate into existing HPC workflows, ensuring both computational efficiency and practical applicability. The CAESAR framework, for example, unifies foundation and generative models to create an adaptive and efficient compression solution for spatio-temporal scientific data. Collectively, these efforts represent a significant advancement in mitigating the scientific data deluge, enabling more effective data management, accelerated scientific discovery, and optimized utilization of HPC resources.
Data-intensive and compute-intensive applications are the two essential methods supporting the scientific discovery process. Until recently, the development of technologies supporting the corresponding schemes evolved along two independent paths. Born and matured before the Big Data era, high-performance computing (HPC) scientific-oriented applications were not designed for Big Data streaming frameworks. But an efficient processing framework offered by the Spark computational platform has resolved many of the barriers to enable compute-intensive applications from within a data-intensive environment. Our Phase I project extended Spark with pipelines that utilize HPC applications. As a result, the project immediately addressed emerging high-throughput experiments driven by a new generation of X-ray instruments. After successful completion of Phase I, we are in a strong position for proposing a successful Phase II project.
The TOUGH suite of nonisothermal multiphase flow and transport simulators has been updated by various developers over many years to address a vast range of challenging subsurface problems. The increasing complexity of the simulated processes as well as the growing size of model domains that need to be handled call for an improvement in the simulator's computational robustness and efficiency. Moreover, modifications have been frequently introduced independently, resulting in multiple versions of TOUGH that (1) led to inconsistencies in feature implementation and usage, (2) made code maintenance and development inefficient, and (3) caused confusion to users and developers. TOUGH3—a new base version of TOUGH—addresses these issues. It consolidates both the serial (TOUGH2 V2.1) and parallel (TOUGH2-MP V2.0) implementations, enabling simulations to be performed on desktop computers and supercomputers using a single code. New PETSc parallel linear solvers are added to the existing serial solvers of TOUGH2 and the Aztec solver used in TOUGH2-MP. The PETSc solvers generally perform better than the Aztec solvers in parallel and the internal TOUGH3 linear solver in serial. TOUGH3 also incorporates many new features, addresses bugs, and improves the flexibility of data handling. So due to the improved capabilities and usability, TOUGH3 is more robust and efficient for solving tough and computationally demanding problems in diverse scientific and practical applications related to subsurface flow modeling.
The Dagstuhl Seminar 23352, titled “Integrating HPC, AI, and Workflows for Scientific Data Analysis,” held from August 27 to September 1, 2023, was a significant event focusing on the synergy between High-Performance Computing (HPC), Artificial Intelligence (AI), and scientific workflow technologies. The seminar recognized that modern Big Data analysis in science rests on three pillars: workflow technologies for reproducibility and steering, AI and Machine Learning (ML) for versatile analysis, and HPC for handling large data sets. These elements, while crucial, have traditionally been researched separately, leading to gaps in their integration. The seminar aimed to bridge these gaps, acknowledging the challenges and opportunities at the intersection of these technologies. The event highlighted the complex interplay between HPC, workflows, and ML, noting how ML has increasingly been integrated into scientific workflows, thereby enhancing resource demands and bringing new requirements to HPC architectures, like support for GPUs and iterative computations. The seminar also addressed the challenges in adapting HPC for large-scale ML tasks, including in areas like deep learning, and the need for workflow systems to evolve to leverage ML in data analysis fully. Moreover, the seminar explored how ML could optimize scientific workflow systems and HPC operations, such as through improved scheduling and fault tolerance. A key focus was on identifying prestigious use cases of ML in HPC and understanding their unique, unmet requirements. The stochastic nature of ML and its impact on the reproducibility of data analysis on HPC systems was also a topic of discussion.
The ATLAS experiment at CERN is one of the largest scientific machines built to date and will have ever growing computing needs as the Large Hadron Collider collects an increasingly larger volume of data over the next 20 years. ATLAS is conducting R&D projects on Amazon Web Services and Google Cloud as complementary resources for distributed computing, focusing on some of the key features of commercial clouds: lightweight operation, elasticity and availability of multiple chip architectures. The proof of concept phases have concluded with the cloud-native, vendoragnostic integration with the experiment’s data and workload management frameworks. Google Cloud has been used to evaluate elastic batch computing, ramping up ephemeral clusters of up to O(100k) cores to process tasks requiring quick turnaround. Amazon Web Services has been exploited for the successful physics validation of the Athena simulation software on ARM processors. We have also set up an interactive facility for physics analysis allowing endusers to spin up private, on-demand clusters for parallel computing with up to 4 000 cores, or run GPU enabled notebooks and jobs for machine learning applications. The success of the proof of concept phases has led to the extension of the Google Cloud project, where ATLAS will study the total cost of ownership of a production cloud site during 15 months with 10k cores on average, fully integrated with distributed grid computing resources and continue the R&D projects.
The growth of Internet-based applications and the proliferation of networking technologies have been transforming traditional commercial application areas as well as computer and computational sciences and engineering. This growth stimulates the exploration of Peer to Peer (P2P) software technologies that can open new research and application opportunities not only for the commercial world, but also for the scientific and high-performance computing applications community. The general goal of this project is to achieve better understanding of the transition to Internet-based high-performance computing and to develop solutions for some of the technical challenges of this transition. In particular, we are interested in creating long-term motivation for end users to provide their idle processor time to support computationally intensive tasks. We believe that a practical P2P architecture should provide useful service to both clients with high-performance computing needs and contributors of lower-end computing resources. To achieve this, we are designing dual -service architecture for P2P high-performance divide-and conquer computing; we are also experimenting with a prototype implementation. Our proposed architecture incorporates a master server, utilizes dual satellite servers, and operates on the Internet in a dynamically changing large configuration of lower-end nodes provided by volunteer contributors. A dual satellite server comprises a high-performance computing engine and a lower-end contributor service engine. The computing engine provides generic support for divide and conquer computations. The service engine is intended to provide free useful HTTP-based services to contributors of lower-end computing resources. Our proposed architecture is complementary to and accessible from computational grids, such as Globus, Legion, and Condor. Grids provide remote access to existing higher-end computing resources; in contrast, our goal is to utilize idle processor time of lower-end Internet nodes. Our project is focused on a generic divide and conquer paradigm and on mobile applications of this paradigm that can operate on a loose and ever changing pool of lower-end Internet nodes.
TES L1B Subsystem is a computer program that performs several functions for the Tropospheric Emission Spectrometer (TES). The term "L1B" (an abbreviation of "level 1B"), refers to data, specific to the TES, on radiometric calibrated spectral radiances and their corresponding noise equivalent spectral radiances (NESRs), plus ancillary geolocation, quality, and engineering data. The functions performed by TES L1B Subsystem include shear analysis, monitoring of signal levels, detection of ice build-up, and phase correction and radiometric and spectral calibration of TES target data. Also, the program computes NESRs for target spectra, writes scientific TES level-1B data to hierarchical- data-format (HDF) files for public distribution, computes brightness temperatures, and quantifies interpixel signal variability for the purpose of first-order cloud and heterogeneous land screening by the level-2 software summarized in the immediately following article. This program uses an in-house-developed algorithm, called "NUSRT," to correct instrument line-shape factors.
The processing tasks of a scientific workflow in high-energy and nuclear physics (HENP) can typically be represented as a directed acyclic graph formed according to the data flow—i.e. the data dependencies among algorithms executed as part of the workflow. With this representation, an HENP computing framework can optimally execute a workflow, exploiting the parallelism inherent among independent tasks. Despite such a natural description of a workflow, most HENP frameworks do not make use of technologies that provide concurrent execution of graph-based tasking structures. In this session, we describe Fermilab efforts to adopt a graph-based technology (specifically Intel’s oneTBB flow graph) for meeting the framework needs of its experiments, notably DUNE. After introducing the physics DUNE intends to explore, we will show that all common processing idioms supported by current HENP frameworks can naturally be supported by oneTBB’s data-flow technology, optimally leveraging the concurrent capabilities of the machine. In addition, we discuss collaborative efforts between Fermilab and the Intel oneTBB development team, who is considering improvements to the flow-graph technology to better support HENP use cases.
Data handling and encoding procedures and computer program for extended lunar exploration mission support
The motivation for this work comes from an observation that amidst the push for Massively Parallel (MP) solutions to high-end computing problems such as numerical physical simulations, large amounts of legacy code exist that are highly optimized for vector supercomputers. Because re-hosting legacy code often requires a complete re-write of the original code, which can be a very long and expensive effort, this work examines the potential to exploit reconfigurable computing machines in place of a vector supercomputer to implement an essentially unmodified legacy source code. Custom and reconfigurable computing resources could be used to emulate an original application's target platform to the extent required to achieve high performance. To arrive at an architecture that delivers the desired performance subject to limited resources involves solving a multi-variable optimization problem with constraints. Prior research in the area of reconfigurable computing has demonstrated that designing an optimum hardware implementation of a given application under hardware resource constraints is an NP-complete problem. The premise of the approach is that the general issue of applying reconfigurable computing resources to the implementation of an application, maximizing the performance of the computation subject to physical resource constraints, can be made a tractable problem by assuming a computational paradigm, such as vector processing. This research contributes a formulation of the problem and a methodology to design a reconfigurable vector processing implementation of a given application that satisfies a performance metric. A generic, parametric, architectural framework for vector processing implemented in reconfigurable logic is developed as a target for a scheduling/mapping algorithm that maps an input computation to a given instance of the architecture. This algorithm is integrated with an optimization framework to arrive at a specification of the architecture parameters that attempts to minimize execution time, while staying within resource constraints. The flexibility of using a custom reconfigurable implementation is exploited in a unique manner to leverage the lessons learned in vector supercomputer development. The vector processing framework is tailored to the application, with variable parameters that are fixed in traditional vector processing. Benchmark data that demonstrates the functionality and utility of the approach is presented. The benchmark data includes an identified bottleneck in a real case study example vector code, the NASA Langley Terminal Area Simulation System (TASS) application.
Scientific simulations on high performance computing (HPC) platforms generate large quantities of data. To bridge the widening gap between compute and I/O, and enable data to be more efficiently stored and analyzed, simulation outputs need to be refactored, reduced, and appropriately mapped to storage tiers. However, a systematic solution to support these steps has been lacking in the current HPC software ecosystem. To that end, this paper develops SIRIUS, a progressive JPEG-like data management scheme for storing and analyzing big scientific data. It co-designs data decimation, compression, and data storage, taking the hardware characteristics of each storage tier into considerations. With reasonably low overhead, our approach refactors simulation data, using either topological or uniform decimation, into a much smaller, reduced-accuracy base dataset, and a series of deltas that is used to augment the accuracy if needed. The base dataset and deltas are compressed and written to multiple storage tiers. Data saved on different tiers can then be selectively retrieved to restore the level of accuracy that satisfies data analytics. Thus, SIRIUS provides a paradigm shift towards elastic data analytics and enables end users to make trade-offs between analysis speed and accuracy on-the-fly. This paper further develops algorithms to preserve statistics for data decimation, a common requirement for reducing data. Here, we assess the impact of SIRIUS on unstructured triangular meshes, a pervasive data model used in scientific simulations. In particular, we evaluate two realistic use cases: the blob detection in fusion and high-pressure area extraction in computational fluid dynamics.