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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

The Applicability of Unit Systems to High-Performance Computing Applications

Dimensional analysis is a key technique used to verify the soundness of scientific models. Most experts agree that engineering and scientific software would be made more reliable by integrating dimensional analysis in their type system. We explored how High Performance Computing (HPC) applications could integrate compile-time dimensional analysis. We started by investigating various implementation of unit systems for C++. Eventually, selecting the latest (and most advanced) one to apply to our test codes. We worked with code of increasing complexity, from a projectile trajectory calculation to the proxy-application Lulesh. This included our code, Springs-3D, which focuses on demonstrating language features while performing simple physic computations. Finally, our main contribution is a source-code analysis which extracts constraints on the dimension of all variables, functions, and constants in an application. This resulting system of equations is solved using the dimensions of a few of these objects. This analysis has the potential to greatly reduce the time spent performing dimensional analysis when refactoring application to use a representation of units.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

PIMS: A Lightweight Processing-in-Memory Accelerator for Stencil Computations

Stencil computation is a classic computational kernel present in many high-performance scientific applications, like image process- ing and partial differential equation solvers (PDE). A stencil compu- tation sweeps over a multi-dimensional grid and repeatedly updates values associated with points using the values from neighboring points. Stencil computations often employ large datasets that ex- ceed cache capacity, leading to excessive accesses to the memory subsystem. As such, 3D stencil computations on large grid sizes are memory-bound. In this paper we present PIMS, an in-memory accelerator for stencil computations. PIMS, implemented in the logic layer of a 3D- stacked memory, exploits the high bandwidth provided by through- silicon vias to reduce redundant memory traffic. Our comprehensive evaluation using three different grid sizes with six categories of orders indicate that the proposed architecture reduces 48.25% of data movement on average and obtains up to 65.55% of bank conflict reduction.

Li, Jie↗
DOE OSTI2022

Distinguished honors for LANL ASC program associates: E.O. Lawrence Awards and Laboratory Fellow Appointments

LANL ASC program associates have been honored as recipients of highly competitive scientific achievement awards. Luis Chacon and Dana Dattelbaum received DOE E.O. Lawrence awards in 2021 and 2020, respectively. Tim Germann, Lin Yin, Ricardo Lebensohn and Hui Li were four of nine LANL Laboratory Fellows appointed for membership in 2022. Each of these awardees has been an influential technical leader in computational sciences impacting both the ASC program and international scientific communities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Regional-scale fault-to-structure earthquake simulations with the EQSIM framework: Workflow maturation and computational performance on GPU-accelerated exascale platforms

Continuous advancements in scientific and engineering understanding of earthquake phenomena, combined with the associated development of representative physics-based models, is providing a foundation for high-performance, fault-to-structure earthquake simulations. However, regional-scale applications of high-performance models have been challenged by the computational requirements at the resolutions required for engineering risk assessments. The EarthQuake SIMulation (EQSIM) framework, a software application development under the US Department of Energy (DOE) Exascale Computing Project, is focused on overcoming the existing computational barriers and enabling routine regional-scale simulations at resolutions relevant to a breadth of engineered systems. This multidisciplinary software development—drawing upon expertise in geophysics, engineering, applied math and computer science—is preparing the advanced computational workflow necessary to fully exploit the DOE’s exaflop computer platforms coming online in the 2023 to 2024 timeframe. Achievement of the computational performance required for high-resolution regional models containing upward of hundreds of billions to trillions of model grid points requires numerical efficiency in every phase of a regional simulation. This includes run time start-up and regional model generation, effective distribution of the computational workload across thousands of computer nodes, efficient coupling of regional geophysics and local engineering models, and application-tailored highly efficient transfer, storage, and interrogation of very large volumes of simulation data. This article summarizes the most recent advancements and refinements incorporated in the workflow design for the EQSIM integrated fault-to-structure framework, which are based on extensive numerical testing across multiple graphics processing unit (GPU)-accelerated platforms, and demonstrates the computational performance achieved on the world’s first exaflop computer platform through representative regional-scale earthquake simulations for the San Francisco Bay Area in California, USA.

58 GEOSCIENCES↗
DOE OSTI2019

Red Storm Case Study

Sandia and Cray Inc. co-developed Red Storm, a distributed memory, massively paralleled highperformance supercomputer modeled on ASCI Redl, to run computer codes used for conducting materials science simulations for national security. Supercomputers have some of the fastest highperformance systems available and are used primarily for scientific and engineering work requiring exceedingly high-speed computations. Unlike conventional computers, supercomputers have large storage capacity; more than one central processing unit to rapidly retrieve stored data and program instructions; and input/output capability.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Integrated System and Application Continuous Performance Monitoring and Analysis Capability

Scientific applications run on high-performance computing (HPC) systems are critical for many national security missions within Sandia and the NNSA complex. However, these applications often face performance degradation and even failures that are challenging to diagnose. To provide unprecedented insight into these issues, the HPC Development, HPC Systems, Computational Science, and Plasma Theory & Simulation departments at Sandia crafted and completed their FY21 ASC Level 2 milestone entitled "Integrated System and Application Continuous Performance Monitoring and Analysis Capability." The milestone created a novel integrated HPC system and application monitoring and analysis capability by extending Sandia's Kokkos application portability framework, Lightweight Distributed Metric Service (LDMS) monitoring tool, and scalable storage, analysis, and visualization pipeline. The extensions to Kokkos and LDMS enable collection and storage of application data during run time, as it is generated, with negligible overhead. This data is combined with HPC system data within the extended analysis pipeline to present relevant visualizations of derived system and application metrics that can be viewed at run time or post run. This new capability was evaluated using several week-long, 290-node runs of Sandia's ElectroMagnetic Plasma In Realistic Environments ( EMPIRE ) modeling and design tool and resulted in 1TB of application data and 50TB of system data. EMPIRE developers remarked this capability was incredibly helpful for quickly assessing application health and performance alongside system state. In short, this milestone work built the foundation for expansive HPC system and application data collection, storage, analysis, visualization, and feedback framework that will increase total scientific output of Sandia's HPC users.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Parallel Algorithms for the Exascale Era

New parallel algorithms are needed to reach the Exascale level of parallelism with millions of cores. We look at some of the research developed by students in projects at LANL. The research blends ideas from the early days of computing while weaving in the fresh approach brought by students new to the field of high performance computing. We look at reproducibility of global sums and why it is important to parallel computing. Next we look at how the concept of hashing has led to the development of more scalable algorithms suitable for next-generation parallel computers. Nearly all of this work has been done by undergraduates and published in leading scientific journals.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1978

Analysis of dissection algorithms for vector computers

Recently two dissection algorithms (one-way and incomplete nested dissection) have been developed for solving the sparse positive definite linear systems arising from n by n grid problems. Concurrently, vector computers (such as the CDC STAR-100 and TI ASC) have been developed for large scientific applications. An analysis of the use of dissection algorithms on vector computers dictates that vectors of maximum length be utilized thereby implying little or no dissection; on the other hand, minimizing operation counts suggest that considerable dissection be performed. In this paper we discuss the resolution of this conflict by minimizing the total time required by vectorized versions of the two algorithms.

George, A.↗
NASA NTRS1992

Fortran for the nineties

Fortran has largely enjoyed prominence for the past few decades as the computer programming language of choice for numerically intensive scientific, engineering, and process control applications. Fortran's well understood static language syntax has allowed resulting parsers and compiler optimizing technologies to often generate among the most efficient and fastest run-time executables, particularly on high-end scalar and vector supercomputers. Computing architectures and paradigms have changed considerably since the last ANSI/ISO Fortran release in 1978, and while FORTRAN 77 has more than survived, it's aged features provide only partial functionality for today's demanding computing environments. The simple block procedural languages have been necessarily evolving, or giving way, to specialized supercomputing, network resource, and object-oriented paradigms. To address these new computing demands, ANSI has worked for the last 12-years with three international public reviews to deliver Fortran 90. Fortran 90 has superseded and replaced ISO FORTRAN 77 internationally as the sole Fortran standard; while in the US, Fortran 90 is expected to be adopted as the ANSI standard this summer, coexisting with ANSI FORTRAN 77 until at least 1996. The development path and current state of Fortran will be briefly described highlighting the many new Fortran 90 syntactic and semantic additions which support (among others): free form source; array syntax; new control structures; modules and interfaces; pointers; derived data types; dynamic memory; enhanced I/O; operator overloading; data abstraction; user optional arguments; new intrinsics for array, bit manipulation, and system inquiry; and enhanced portability through better generic control of underlying system arithmetic models. Examples from dynamical astronomy, signal and image processing will attempt to illustrate Fortran 90's applicability to today's general scalar, vector, and parallel scientific and engineering requirements and object oriented programming paradigms. Time permitting, current work proceeding on the future development of Fortran 2000 and collateral standards will be introduced.

Himer, J. T.↗
DOE OSTI2017

Trace: a high-throughput tomographic reconstruction engine for large-scale datasets

Abstract Background Modern synchrotron light sources and detectors produce data at such scale and complexity that large-scale computation is required to unleash their full power. One of the widely used imaging techniques that generates data at tens of gigabytes per second is computed tomography (CT). Although CT experiments result in rapid data generation, the analysis and reconstruction of the collected data may require hours or even days of computation time with a medium-sized workstation, which hinders the scientific progress that relies on the results of analysis. Methods We present Trace, a data-intensive computing engine that we have developed to enable high-performance implementation of iterative tomographic reconstruction algorithms for parallel computers. Trace provides fine-grained reconstruction of tomography datasets using both (thread-level) shared memory and (process-level) distributed memory parallelization. Trace utilizes a special data structure called replicated reconstruction object to maximize application performance. We also present the optimizations that we apply to the replicated reconstruction objects and evaluate them using tomography datasets collected at the Advanced Photon Source. Results Our experimental evaluations show that our optimizations and parallelization techniques can provide 158× speedup using 32 compute nodes (384 cores) over a single-core configuration and decrease the end-to-end processing time of a large sinogram (with 4501 × 1 × 22,400 dimensions) from 12.5 h to <5 min per iteration. Conclusion The proposed tomographic reconstruction engine can efficiently process large-scale tomographic data using many compute nodes and minimize reconstruction times.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1994

Six Years of Parallel Computing at NAS (1987 - 1993): What Have we Learned?

In the fall of 1987 the age of parallelism at NAS began with the installation of a 32K processor CM-2 from Thinking Machines. In 1987 this was described as an "experiment" in parallel processing. In the six years since, NAS acquired a series of parallel machines, and conducted an active research and development effort focused on the use of highly parallel machines for applications in the computational aerosciences. In this time period parallel processing for scientific applications evolved from a fringe research topic into the one of main activities at NAS. In this presentation I will review the history of parallel computing at NAS in the context of the major progress, which has been made in the field in general. I will attempt to summarize the lessons we have learned so far, and the contributions NAS has made to the state of the art. Based on these insights I will comment on the current state of parallel computing (including the HPCC effort) and try to predict some trends for the next six years.

Simon, Horst D.↗
DOE OSTI2019

Measuring the impact of burst buffers on data-intensive scientific workflows

Science applications frequently produce and consume large volumes of data, but delivering this data to and from compute resources can be concerning, as parallel file system performance is not keeping up with compute and memory performance. To alter this I/O bottleneck, some systems have deployed burst buffers, but their impact on performance for real-world scientific workflow applications is still not clear. In this paper, we examine the impact of burst buffers through the remote-shared, allocatable burst buffers on the Cori system at NERSC. By running two data-intensive workflows, a high-throughput genome analysis workflow, and a subset of the SCEC high-performance CyberShake workflow, a production seismic hazard analysis workflow, we find that using burst buffers offers read and write improvements of an order of magnitude, and these improvements lead to increased job performance, and thereby increased overall workflow performance, even for long-running CPU-bound jobs.

42 ENGINEERING↗
NASA NTRS1984

The 3SPACE digitizer: A new input device for solid geometry modeling

The 3SPACE Digitizer is a derivation of SPASYN, which is a patented magnetic transducing system offering an accurate method of calculating the location of one object relative to another. SPASYN uses low-frequency magnetic fields to measure both the position and orientation of its sensor relative to its transmitter. The 3SPACE Digitizer unit consists of a system's electronics unit, a model table, a stylus, and a keypad. In operation, the 3SPACE Digitizer determines the X, Y, Z coordinates of any point located on a low-conductive, three-dimensional model. This data, along with the orientation of the Digitizer's stylus, is immediately available for transmission to a host computer or graphics terminal. Digitization is effected by touching the point to be measured with the tip of a handheld stylus. The 3SPACE Digitizer presents new opportunities for interacting with computers in a large number of engineering and scientific applications. Developed from proven military technology, the 3SPACE Digitizer significantly simplifies three-dimensional digitization and overcomes many of the problems that once plagued such procedures. Its ability to digitize solid objects makes it a valuable new tool for computer-aided design and manufacturing.

Scully, J.↗
DOE OSTI2026

Visualization for Insight and Data Analysis in Energy Research

This talk explores how advanced visualization technologies are transforming analytical reasoning and knowledge discovery in energy research, drawing on recent work at the National Laboratory of the Rockies' Computational Science Center. Through a series of scientific case studies, we demonstrate how immersive and high-resolution visualization environments enable scientists and engineers to identify previously unseen patterns and features - insights that often remain hidden in traditional desktop-based analysis. By embedding richer information into interactive analytics tools, these approaches support the exploration of complex, multivariate parameter spaces, where interaction itself catalyzes understanding. Beyond capability, we emphasize the critical role of visualization design grounded in perception and cognition, showing how visual encodings directly influence analytical outcomes. Spanning applications from materials science to integrated energy systems, these visualization approaches accelerate innovation and improve decision-making by enabling deeper, more reliable insight into increasingly complex energy data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Regression with Small Data Sets: A Case Study using Code Surrogates in Additive Manufacturing

There has been an increasing interest in recent years in the mining of massive data sets whose sizes are measured in terabytes. While it is easy to collect such large data sets in some application domains, there are others where collecting even a single data point can be very expensive, so the resulting data sets have only tens or hundreds of samples. For example, when complex computer simulations are used to understand a scientific phenomenon, we want to run the simulation for many different values of the input parameters and analyze the resulting output. The data set relating the simulation inputs and outputs is typically quite small, especially when each run of the simulation is expensive. However, regression techniques can still be used on such data sets to build an inexpensive \surrogate" that could provide an approximate output for a given set of inputs. A good surrogate can be very useful in sensitivity analysis, uncertainty analysis, and in designing experiments. In this paper, we compare different regression techniques to determine how well they predict melt-pool characteristics in the problem domain of additive manufacturing. Our analysis indicates that some of the commonly used regression methods do perform quite well even on small data sets.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2023

Ocean Carbon From Space: Current Status and Priorities for the Next Decade

The ocean plays a central role in modulating the Earth’s carbon cycle. Monitoring how the ocean carbon cycle is changing is fundamental to managing climate change. Satellite remote sensing is currently our best tool for viewing the ocean surface globally and systematically, at high spatial and temporal resolutions, and the past few decades have seen an exponential growth in studies utilising satellite data for ocean carbon research. Satellite-based observations must be combined with in-situ observations and models, to obtain a comprehensive view of ocean carbon pools and fluxes. To help prioritise future research in this area, a workshop was organised that assembled leading experts working on the topic, from around the world, including remote-sensing scientists, field scientists and modellers, with the goal to articulate a collective view of the current status of ocean carbon research, identify gaps in knowledge, and formulate a scientific roadmap for the next decade, with an emphasis on evaluating where satellite remote sensing may contribute. A total of 449 scientists and stakeholders participated (with balanced gender representation), from North and South America, Europe, Asia, Africa, and Oceania. Sessions targeted both inorganic and organic pools of carbon in the ocean, in both dissolved and particulate form, as well as major fluxes of carbon between reservoirs (e.g., primary production) and at interfaces (e.g., air-sea and land–ocean). Extreme events, blue carbon and carbon budgeting were also key topics discussed. Emerging priorities identified include: expanding the networks and quality of in-situ observations; improved satellite retrievals; improved uncertainty quantification; improved understanding of vertical distributions; integration with models; improved techniques to bridge spatial and temporal scales of the different data sources; and improved fundamental understanding of the ocean carbon cycle, and of the interactions among pools of carbon and light. We also report on priorities for the specific pools and fluxes studied, and highlight issues and concerns that arose during discussions, such as the need to consider the environmental impact of satellites or space activities; the role satellites can play in monitoring ocean carbon dioxide removal approaches; economic valuation of the satellite based information; to consider how satellites can contribute to monitoring cycles of other important climatically-relevant compounds and elements; to promote diversity and inclusivity in ocean carbon research; to bring together communities working on different aspects of planetary carbon; maximising use of international bodies; to follow an open science approach; to explore new and innovative ways to remotely monitor ocean carbon; and to harness quantum computing. Overall, this paper provides a comprehensive scientific roadmap for the next decade on how satellite remote sensing could help monitor the ocean carbon cycle, and its links to the other domains, such as terrestrial and atmosphere.

oceanography↗
DOE OSTI2022

Using an Explainable Machine Learning Approach to Characterize Earth System Model Errors: Application of SHAP Analysis to Modeling Lightning Flash Occurrence

Abstract Computational models of the Earth System are critical tools for modern scientific inquiry. Efforts toward evaluating and improving errors in representations of physical and chemical processes in these large computational systems are commonly stymied by highly nonlinear and complex error behavior. Recent work has shown that these errors can be effectively predicted using modern Artificial Intelligence (A.I.) techniques. In this work, we go beyond these previous studies to apply an explainable A.I. technique to not only predict model errors but also move toward understanding the underlying reasons for successful error prediction. We use XGBoost classification trees and SHapley Additive exPlanations analysis to explore the errors in the prediction of lightning occurrence in the NASA Goddard Earth Observing System model, a widely used Earth System Model. This explainable error prediction system can effectively predict the model error and indicates that the errors are strongly related to convective processes and the characteristics of the land surface.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Jörg Langowski: his scientific legacy and the future it promises

Background: With the passing of Jörg Langowski 6 May 2017 in a sailplane accident, the scientific community was deprived of a strident and effective voice for DNA and chromatin molecular and computational biophysics, for open access publishing and for the creation of effective scientific research networks. Methods: In this work, after reviewing some of Jörg’s key research contributions and ideas, we offer through the personal remembrance of his closest collaborators, a deep analysis of the major results of his research and the future directions they have engendered. Conclusions: The legacy of Jörg Langowski has been to propel a way of viewing biological function that considers living systems as dynamic and in three dimensions. This physical view of biology that he pioneered is now, finally, becoming established also because of his great effort.

59 BASIC BIOLOGICAL SCIENCES↗