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DOE OSTI2024

Porting ATLAS Fast Calorimeter Simulation to GPUs with Performance Portable Programming Models

FastCaloSim is a parameterized simulation of the particle energy response and of the energy distribution in the ATLAS calorimeter. It is a relatively small and self-contained package with massive inherent parallelism and captures the essence of GPU offloading via important operations like data transfer, memory initialization, floating point operations, and reduction. It was identified by the High Energy Physics Center for Computational Excellence project as a good testbed for evaluating the performance and ease of portability of programming models. In this paper, we will discuss the results of our evaluation of the porting process to Kokkos, SYCL, Alpaka, OpenMP and std::par (nvc++), and compare performance on NVIDIA, AMD and Intel GPUs, as well as multicore CPUs.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules

Abstract Graph Convolutional Neural Network (GCNN) is a popular class of deep learning (DL) models in material science to predict material properties from the graph representation of molecular structures. Training an accurate and comprehensive GCNN surrogate for molecular design requires large-scale graph datasets and is usually a time-consuming process. Recent advances in GPUs and distributed computing open a path to reduce the computational cost for GCNN training effectively. However, efficient utilization of high performance computing (HPC) resources for training requires simultaneously optimizing large-scale data management and scalable stochastic batched optimization techniques. In this work, we focus on building GCNN models on HPC systems to predict material properties of millions of molecules. We use HydraGNN, our in-house library for large-scale GCNN training, leveraging distributed data parallelism in PyTorch. We use ADIOS, a high-performance data management framework for efficient storage and reading of large molecular graph data. We perform parallel training on two open-source large-scale graph datasets to build a GCNN predictor for an important quantum property known as the HOMO-LUMO gap. We measure the scalability, accuracy, and convergence of our approach on two DOE supercomputers: the Summit supercomputer at the Oak Ridge Leadership Computing Facility (OLCF) and the Perlmutter system at the National Energy Research Scientific Computing Center (NERSC). We present our experimental results with HydraGNN showing (i) reduction of data loading time up to 4.2 times compared with a conventional method and (ii) linear scaling performance for training up to 1024 GPUs on both Summit and Perlmutter.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1997

Spectral and Temporal Properties of Galactic Black Hole Systems

Kusunose, Mineshige & Yamada (1996; hereafter KMY) extended the model of Kusunose & Mineshige (1995) to the Galactic black hole candidates by considering nonthermal electron injection with gamma(EQ\0(,\s\up2(less than),\s\do-l(_))) 10. The effects of pair escape and advection on the disk structure and general relativistic effects on the emission spectrum were also examined. They found that the energy spectral index (alpha)(sub x) of the power law X-rays is about-0.8 and-2.0 when 1(sub soft)/1 = 0.2 and 2, respectively, where 1(sub soft)/1 is the ratio of the compactness of the injected soft photons to that of the gravitational energy. The power law index was found to be nearly independent of the mass accretion which is consistent with the observed luminosity independence. The model with small 1(sub soft)/1 (less than 1) shows promise for explaining the low state observed in Galactic black hole candidates. Model fits were provided for GX339-4 and Cyg X- 1 data from COMPTEL and OSSE on the Compton Gamma Ray Observatory. The difference in emission spectra between thermal disks and the model of KMY appears only in the energy range greater than 100 keV. Li, Kusunose and Liang (1996) studied stochastic particle acceleration to produce nonthermal particle distributions which then were used in the model of Kusunose & Mineshige (1995) to model the spectrum above 1 Mev from GBHC's. Under certain conditions, stochastic electron acceleration overcame Coulomb and Compton losses resulting in a suprathermal electron population. Good fits were obtained by COMPTEL and OSSE observations of Cyg X-1 and GRO J0422+23. Kusunose & Mineshige (1996a) examined the role of electron-positron pairs in advection-dominated disks. They found that the results for advection-dominated disks without pairs are not qualitatively changed by including pairs. Summaries of work sponsored by this grant are given in Wheeler, Kim, Moscoso, Kusunose & Mineshige (1996) and Kusunose (1996) Work was also done on developing a model for an e(+-) pair wind from the inner disk region of a black hole. The model consists of three zones: a pair production/annihilation zone at the base of the wind, a pair annihilation zone slightly further out from the disk and a wind zone extending to infinity where no annihilation occurs. The model assumes an input X-ray / gamma-ray power-law spectrum as a function of photon energy and angular distribution. Pairs are created in the pair production/annihilation zone via photon-photon, photonparticle and particle-particle collisions. The bulk velocity of the pairs is obtained from the momentum component perpendicular to the disk taking into account the radiation pressure acceleration of the pairs. Energy balance in the pair production/annihilation zone is calculated by assuming that the momentum component parallel to the disk is thermalized and by taking into account heating/cooling via anisotropic thermal Compton scattering along with the cooling processes of bremsstrahlung and synchrotron radiation. The pair density is also calculated. The outer boundary of the pair production/annihilation zone is where the optical depth for photon-photon pair produciton is unity. Beyond this point only pair annihilation will occur in the pair annihilation zone. When the pair density becomes small, pair annihilation will be negligible and the pairs will flow freely to infinity. In this model we have found that the X-ray power-law spectral index, alpha(sub x) is the primary parameter which determines the density, temperature and velocity of the pair production/annihilation zone (Moscoso, Kusunose & Wheeler 1996).

Wheeler, J. Craig↗

NASA NTRS1986

Observations of ionospheric magnetospheric coupling - DE and Chatanika coincidences

Observations from several experiments on board the Dynamics Explorer 1 and 2 (DE 1 and 2) spacecraft and ground-based radar measurements from the Chatanika radar are combined in order to examine the details of ionospheric/magnetospheric coupling in the local evening sector. DE 1 and DE 2 were in coplanar polar orbits that provided measurements almost simultaneously in time and magnetically coincident with the Chatanika radar from L = 3 to L = 17. The coupling processes are inferred from the density, temperature, composition, and angular distributions of the low-energy plasma observed from the E region of the ionosphere to magnetospheric altitudes of 2.5 earth radii. Plasma characteristics of the plasmasphere, main trough, auroral zone, and polar cap can be studied in this data set. The observations imply that as L increases, the dominant coupling mechanism between the ionosphere and magnetosphere in the measured energy range changes from equilibrium diffusion to perpendicular acceleration and finally to parallel acceleration.

Green, J. L.↗

NASA NTRS1986

Initiation of breakdown in slender compressible vortices

The initiation of the breakdown process for axially symmetric compressible flows is investigated using a numerical solution of the conservation equations for mass, momentum, and energy. The vortex is isolated, with its axis parallel to the direction of the main stream, and the core radius is small compared to the breakdown length. Computations for several flowfields indicate that the breakdown of the solution is shifted further downstream with increasing Mach number until breakdown is no longer observed. In the subsonic case, the influence of the initial temperature distribution on the breakdown length of the solution is more pronounced than in the supersonic case, with heating of the core enhancing breakdown, and cooling delaying it. The breakdown of the solution is seen to always occur for nonvanishing axial velocity components.

Krause, E.↗

NASA NTRS1993

BLASIM - A computational tool to assess ice impact damage on engine blades

A portable computer code called BLASIM is developed at NASA LeRC to assess the ice impact damage on aircraft engine blades. In addition to the ice impact analyses, the code is also capable of carrying out static, dynamic, resonance margin and flutter analyses. The blade can be solid, hollow, superhybrid or composite material. An optional preprocessor (input generator) is also developed to generate input to the code through interactive process. The blade geometry can be defined either by a series of airfoils at discrete input stations or by a finite element grid. The code employs a coarse fixed finite element mesh with triangular plate finite elements and has quick turnaround time. The ice piece is modeled as an equivalent spherical object and has the velocity opposite to that of the aircraft with direction parallel to the engine axis. For the local impact damage assessment, the impact force is considered as a distributed load acting over a region around the impact point and the average radial strain of the finite elements along the leading edge is taken as a measure of the local damage. To estimate the damage at the blade root, the impact is considered to be an impulse and a combined stress failure criteria is employed. Parametric studies for local and root ice impact damage, and post-impact dynamics are discussed for solid and composite blades.

Reddy, E. S.↗

NASA NTRS1994

Checkpoint-based forward recovery using lookahead execution and rollback validation in parallel and distributed systems

This thesis studies a forward recovery strategy using checkpointing and optimistic execution in parallel and distributed systems. The approach uses replicated tasks executing on different processors for forwared recovery and checkpoint comparison for error detection. To reduce overall redundancy, this approach employs a lower static redundancy in the common error-free situation to detect error than the standard N Module Redundancy scheme (NMR) does to mask off errors. For the rare occurrence of an error, this approach uses some extra redundancy for recovery. To reduce the run-time recovery overhead, look-ahead processes are used to advance computation speculatively and a rollback process is used to produce a diagnosis for correct look-ahead processes without rollback of the whole system. Both analytical and experimental evaluation have shown that this strategy can provide a nearly error-free execution time even under faults with a lower average redundancy than NMR.

Long, Junsheng↗

NASA NTRS1998

Parallelization of NAS Benchmarks for Shared Memory Multiprocessors

This paper presents our experiences of parallelizing the sequential implementation of NAS benchmarks using compiler directives on SGI Origin2000 distributed shared memory (DSM) system. Porting existing applications to new high performance parallel and distributed computing platforms is a challenging task. Ideally, a user develops a sequential version of the application, leaving the task of porting to new generations of high performance computing systems to parallelization tools and compilers. Due to the simplicity of programming shared-memory multiprocessors, compiler developers have provided various facilities to allow the users to exploit parallelism. Native compilers on SGI Origin2000 support multiprocessing directives to allow users to exploit loop-level parallelism in their programs. Additionally, supporting tools can accomplish this process automatically and present the results of parallelization to the users. We experimented with these compiler directives and supporting tools by parallelizing sequential implementation of NAS benchmarks. Results reported in this paper indicate that with minimal effort, the performance gain is comparable with the hand-parallelized, carefully optimized, message-passing implementations of the same benchmarks.

Waheed, Abdul↗

NASA NTRS2019

Optimal Control within the Context of Multidisciplinary Design, Analysis, and Optimization

Multidisciplinary design, analysis and optimization involves modeling the interactions of complex systems across a variety of disciplines. The optimization of such systems can be a computationally expensive exercise with multiple levels of nested nonlinear solvers running under an optimizer.The application of optimal control in project development often involves performing trajectory optimization for fixed vehicle designs or parametric sweeps across some key vehicle properties.This information is then relayed to the subsystem design teams who update their designs and relay some bulk characteristics back to the trajectory optimization procedure.This iteration is then repeated until the design closes.However, with increasing interest in more tightly coupled systems, such as electric and hybrid-electric aircraft propulsion and boundary layer ingestion, this process is prone to ignore subtle coupling between vehicle subsystem designs and vehicle operation on a given mission.Integrating trajectory optimization into a tightly coupled multidisciplinary design procedure can be computationally prohibitive, depending on the complexity of the subsystem analyses and the optimal control technique applied.To address these issues a new optimal control software tool, Dymos, has been developed.Dymos is built upon NASA's OpenMDAO software and can leverage its capabilities to efficiently compute gradients for the optimization and optimize complex models in parallel on distributed memory systems.This report provides some explanation into the numerical methods employed in Dymos and provides several use cases that demonstrate its performance on traditional optimal control problems and improvements ino techniques have been used extensively in recent decades to solve a variety of optimal control problems, typically in the form of aerospace vehicle trajectory optimization.

pseudospectral↗

DOE OSTI2022

Virtual Time III, Part 2: Combining Conservative and Optimistic Synchronization

This is Part 2 of a trio of works intended to provide a unifying framework in which conservative and optimistic synchronization for parallel discrete event simulations can be freely and transparently combined in the same logical process on an event-by-event basis. Here, in this article, we continue the outline of an approach called Unified Virtual Time (UVT) that was introduced in Part 1, showing in detail via two extended examples how conservative synchronization can be refactored and combined with optimistic synchronization in the UVT framework. We describe UVT versions of both a basic time windowing algorithm called Unified Simple Time Windows and a refactored version of the Chandy-Misra-Bryant Null Message algorithm called Unified CMB.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Axolotl: a scalable genomics library based on Apache Spark (Axolotl) v1.0.0

Axolotl is a Python library for scalable distributed genome and metagenome data analysis. Existing tools and systems that we rely on are struggling to keep up with the rapid explosion of genomic data. Compounding this issue, developing scalable solutions require a steep learning curve in parallel programming, which presents a barrier to academic researchers. While we do have scalable solutions for specific tasks, we lack comprehensive, end-to-end solutions. It's this gap in our toolkit that we aim to address with Axolotl. The Axolotl library is built for easy parallel processing, efficiently handling multiple tasks or large datasets simultaneously, and scaling up to meet the demands of extensive genomic data analysis.

Wang, Zhong↗

DOE OSTI2025

Studying Open Quantum Systems Relevant to Chemistry on a Trapped-Ion Quantum Simulator (Final Technical Report)

This project advances the trapped-ion quantum simulator as a versatile platform for studying open quantum system phenomena. We aim to contribute to the emerging quantum simulation toolkits and enable simulation of nanoscale energy processes. Trapped-ion platforms offer unique capabilities: their vibrational motion can be precisely manipulated, measured, and coherently coupled to auxiliary qubits. The vibrational mode can function both as a highly sensitive quantum sensor and a programmable environment bath. Using this platform, we achieved three major outcomes. First, we demonstrated using the vibrational mode as an ultrasensitive probe for testing fundamental physics, including possible nonlinear quantum mechanics effects. Second, we established that these modes can act as controllable baths in which tunable noise and loss can enhance or modify energy-transfer dynamics, providing the experimental preparation toward studying mechanisms relevant to chemical reactions and light-harvesting systems. Third, by introducing controllable nonlinear gain and loss, we showed theoretically how simulations using trapped ions can model vibrationally-assisted energy transport in a non‐Hermitian quantum system comprising a chromophore dimer weakly coupled to a vibrational mode. Exploring the non‐Hermitian dynamics of the whole system including vibrations, we found that energy transfer accompanied by absorption of phonons from a vibrational mode can be significantly enhanced near an exceptional point. This theoretical work on simulation of energy transfer processes in driven non‐Hermitian quantum systems revealed an interesting novel path to study open quantum systems dynamics under conditions of gain and loss. We then further explored the benefits of controllable gain and loss with an experimental realization of quantum analogs of nonlinear oscillators, namely, the van der Pol oscillator. Here we observed mutual synchronization mediated by collective dissipation between two oscillators. In parallel, we explored related quantum networking protocols using the same trapped-ion platform, developing fast, high-fidelity schemes for distributing entanglement. Together, these achievements show that trapped-ion vibrational modes provide a highly programmable and high-fidelity platform for investigating complex dissipative quantum behavior, while enabling new approaches to remote quantum sensing, energy science, and nonlinear quantum dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2009

Controlling Infrastructure Costs: Right-Sizing the Mission Control Facility

Johnson Space Center's Mission Control Center is a space vehicle, space program agnostic facility. The current operational design is essentially identical to the original facility architecture that was developed and deployed in the mid-90's. In an effort to streamline the support costs of the mission critical facility, the Mission Operations Division (MOD) of Johnson Space Center (JSC) has sponsored an exploratory project to evaluate and inject current state-of-the-practice Information Technology (IT) tools, processes and technology into legacy operations. The general push in the IT industry has been trending towards a data-centric computer infrastructure for the past several years. Organizations facing challenges with facility operations costs are turning to creative solutions combining hardware consolidation, virtualization and remote access to meet and exceed performance, security, and availability requirements. The Operations Technology Facility (OTF) organization at the Johnson Space Center has been chartered to build and evaluate a parallel Mission Control infrastructure, replacing the existing, thick-client distributed computing model and network architecture with a data center model utilizing virtualization to provide the MCC Infrastructure as a Service. The OTF will design a replacement architecture for the Mission Control Facility, leveraging hardware consolidation through the use of blade servers, increasing utilization rates for compute platforms through virtualization while expanding connectivity options through the deployment of secure remote access. The architecture demonstrates the maturity of the technologies generally available in industry today and the ability to successfully abstract the tightly coupled relationship between thick-client software and legacy hardware into a hardware agnostic "Infrastructure as a Service" capability that can scale to meet future requirements of new space programs and spacecraft. This paper discusses the benefits and difficulties that a migration to cloud-based computing philosophies has uncovered when compared to the legacy Mission Control Center architecture. The team consists of system and software engineers with extensive experience with the MCC infrastructure and software currently used to support the International Space Station (ISS) and Space Shuttle program (SSP).

Martin, Keith↗

DOE OSTI2024

Computing the QRPA level density with the finite amplitude method

Here, we describe a new algorithm to calculate the vibrational nuclear level density of an atomic nucleus. Fictitious perturbation operators that probe the response of the system are generated by drawing their matrix elements from some probability distribution function. We use the Finite Amplitude Method to explicitly compute the response for each such sample. With the help of the Kernel Polynomial Method, we build an estimator of the vibrational level density and provide the upper bound of the relative error in the limit of infinitely many random samples. The new algorithm can give accurate estimates of the vibrational level density. Since it is based on drawing multiple samples of perturbation operators, its computational implementation is naturally parallel and scales like the number of available processing units.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1996

Constraints on Circumstellar Dust Grain Sizes from High Spatial Resolution Observations in the Thermal Infrared

We describe how high spatial resolution imaging of circumstellar dust at a wavelength of about 10 micron, combined with knowledge of the source spectral energy distribution, can yield useful information about the sizes of the individual dust grains responsible for the infrared emission. Much can be learned even when only upper limits to source size are available. In parallel with high-resolution single-telescope imaging that may resolve the more extended mid-infrared sources, we plan to apply these less direct techniques to interpretation of future observations from two-element optical interferometers, where quite general arguments may be made despite only crude imaging capability. Results to date indicate a tendency for circumstellar grain sizes to be rather large compared to the Mathis-Rumpl-Nordsieck size distribution traditionally thought to characterize dust in the general interstellar medium. This may mean that processing of grains after their initial formation and ejection from circumstellar atmospheres adjusts their size distribution to the ISM curve; further mid-infrared observations of grains in various environments would help to confirm this conjecture.

Bloemhof, E. E.↗

NASA NTRS2018

Medical Data Architecture Project Status

The Medical Data Architecture (MDA) project supports the Exploration Medical Capability (ExMC) risk to minimize or reduce the risk of adverse health outcomes and decrements in performance due to in-flight medical capabilities on human exploration missions. To mitigate this risk, the ExMC MDA project addresses the technical limitations identified in ExMC Gap Med 07: We do not have the capability to comprehensively process medically-relevant information to support medical operations during exploration missions. This gap identifies that the current in-flight medical data management includes a combination of data collection and distribution methods that are minimally integrated with on-board medical devices and systems. Furthermore, there are a variety of data sources and methods of data collection. For an exploration mission, the seamless management of such data will enable a more medically autonomous crew than the current paradigm. The medical system requirements are being developed in parallel with the exploration mission architecture and vehicle design. ExMC has recognized that in order to make informed decisions about a medical data architecture framework, current methods for medical data management must not only be understood, but an architecture must also be identified that provides the crew with actionable insight to medical conditions. This medical data architecture will provide the necessary functionality to address the challenges of executing a self-contained medical system that approaches crew health care delivery without assistance from ground support. Hence, the products supported by current prototype development will directly inform exploration medical system requirements.

medical data architecture↗

NASA NTRS2018

Medical Data Architecture (MDA) Project Status

medical data architecture↗

NASA NTRS1991

Aeroacoustic and aerodynamic applications of the theory of nonequilibrium thermodynamics

Recent developments in the field of nonequilibrium thermodynamics associated with viscous flows are examined and related to developments to the understanding of specific phenomena in aerodynamics and aeroacoustics. A key element of the nonequilibrium theory is the principle of minimum entropy production rate for steady dissipative processes near equilibrium, and variational calculus is used to apply this principle to several examples of viscous flow. A review of nonequilibrium thermodynamics and its role in fluid motion are presented. Several formulations are presented of the local entropy production rate and the local energy dissipation rate, two quantities that are of central importance to the theory. These expressions and the principle of minimum entropy production rate for steady viscous flows are used to identify parallel-wall channel flow and irrotational flow as having minimally dissipative velocity distributions. Features of irrotational, steady, viscous flow near an airfoil, such as the effect of trailing-edge radius on circulation, are also found to be compatible with the minimum principle. Finally, the minimum principle is used to interpret the stability of infinitesimal and finite amplitude disturbances in an initially laminar, parallel shear flow, with results that are consistent with experiment and linearized hydrodynamic stability theory. These results suggest that a thermodynamic approach may be useful in unifying the understanding of many diverse phenomena in aerodynamics and aeroacoustics.

Horne, W. Clifton↗