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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.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Machine learning based job status prediction in scientific clusters

Large high-performance computing systems are built with increasing number of components with more CPU cores, more memory, and more storage space. At the same time, scientific applications have been growing in complexity. Together, they are leading to more frequent unsuccessful job statuses on HPC systems. From measured job statuses, 23.4% of CPU time was spent to the unsuccessful jobs. Here, we set out to study whether these unsuccessful job statuses could be anticipated from known job characteristics. To explore this possibility, we have developed a job status prediction method for the execution of jobs on scientific clusters. The Random Forests algorithm was applied to extract and characterize the patterns of unsuccessful job statuses. Experimental results show that our method can predict the unsuccessful job statuses from the monitored ongoing job executions in 99.8% the cases with 83.6% recall and 94.8% precision. Lastly, this prediction accuracy can be sufficiently high that it can be used to mitigation procedures of predicted failures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Cluster Morphology-Polymer Dynamics Correlations in Sulfonated Polystyrene Melts: Computational Study

Reaching exceptionally long times up to 500 ns in equilibrium and nonequilibrium molecular dynamics simulations studies, we have attained a fundamental molecular understanding of the correlation of ionomer clusters structure and multiscale dynamics, providing new insight into one critical, long-standing challenge in ionic polymer physics. The cluster structure in melts of sulfonated polystyrene with Na + and Mg 2+ counterions are resolved and correlated with the dynamics on multiple length and time scales extracted from measurements of the dynamic structure factor and shear rheology. We find that as the morphology of the ionic clusters changes from ladderlike for Na + to disordered structures for Mg 2+ , the dynamic structure factor is affected on the length scale corresponding to the ionic clusters. Lastly, rheology studies show that the viscosity for Mg 2+ melts is higher than for Na + ones for all shear rates, which is well correlated with the larger ionic clusters’ size for the Mg 2+ melts.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1992

Arcminute fluctuations in the microwave background from clusters of galaxies

A method for computing arcmin microwave fluctuations produced by Compton scattering of the cosmic background photons by hot electrons in clusters of galaxies is described. Microwave images of the sky for a range of Omega and primordial fluctuation spectral index n are generated which are then 'observed' to determine Delta T/T in precisely the same manner as actual observations to determine if the cluster-induced fluctuations are consistent with the measured upper limit. The geometry used by Uson and Wilkinson (1984) in the NRAO experiment and Readhead et al. (1989) in the OVRO experiment are applied to the simulated images. The 95 percent confidence lower limit for Omega is found to be about 1/10 for n = -1 (which approximates the CDM mass spectrum for clusters), while for n = 0 it is 1/7; for n = +1 the limit is 1/5 if the gas density profile extends to five core radii.

Markevitch, M.↗
DOE OSTI2016

Emergent properties of nuclei from ab initio coupled-cluster calculations

Emergent properties such as nuclear saturation and deformation, and the effects on shell structure due to the proximity of the scattering continuum and particle decay channels are fascinating phenomena in atomic nuclei. In recent years, ab initio approaches to nuclei have taken the first steps towards tackling the computational challenge of describing these phenomena from Hamiltonians with microscopic degrees of freedom. Our endeavor is now possible due to ideas from effective field theories, novel optimization strategies for nuclear interactions, ab initio methods exhibiting a soft scaling with mass number, and ever-increasing computational power. We review some of the recent accomplishments. We also present new results. The recently optimized chiral interaction NNLO${}_{{\rm{sat}}}$ is shown to provide an accurate description of both charge radii and binding energies in selected light- and medium-mass nuclei up to 56Ni. We derive an efficient scheme for including continuum effects in coupled-cluster computations of nuclei based on chiral nucleon–nucleon and three-nucleon forces, and present new results for unbound states in the neutron-rich isotopes of oxygen and calcium. Finally, the coupling to the continuum impacts the energies of the ${J}^{\pi }=1/{2}^{-},3/{2}^{-},7/{2}^{-},3/{2}^{+}$ states in ${}^{\mathrm{17,23,25}}$O, and—contrary to naive shell-model expectations—the level ordering of the ${J}^{\pi }=3/{2}^{+},5/{2}^{+},9/{2}^{+}$ states in ${}^{\mathrm{53,55,61}}$Ca.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

THE POWER OF IMAGING: CONSTRAINING THE PLASMA PROPERTIES OF GRMHD SIMULATIONS USING EHT OBSERVATIONS OF Sgr A*

Recent advances in general relativistic magnetohydrodynamic simulations have expanded and improved our understanding of the dynamics of black-hole accretion disks. However, current simulations do not capture the thermodynamics of electrons in the low density accreting plasma. This poses a significant challenge in predicting accretion flow images and spectra from first principles. Because of this, simplified emission models have often been used, with widely different configurations (e.g., disk- versus jet-dominated emission), and were able to account for the observed spectral properties of accreting black holes. Exploring the large parameter space introduced by such models, however, requires significant computational power that exceeds conventional computational facilities. In this paper, we use GRay, a fast graphics processing unit (GPU) based ray-tracing algorithm, on the GPU cluster El Gato, to compute images and spectra for a set of six general relativistic magnetohydrodynamic simulations with different magnetic field configurations and black-hole spins. We also employ two different parametric models for the plasma thermodynamics in each of the simulations. We show that, if only the spectral properties of Sgr A* are used, all 12 models tested here can fit the spectra equally well. However, when combined with the measurement of the image size of the emission using the Event Horizon Telescope, current observations rule out all models with strong funnel emission, because the funnels are typically very extended. Our study shows that images of accretion flows with horizon-scale resolution offer a powerful tool in understanding accretion flows around black holes and their thermodynamic properties.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2004

Data Management as a Cluster Middleware Centerpiece

Through earth and space modeling and the ongoing launches of satellites to gather data, NASA has become one of the largest producers of data in the world. These large data sets necessitated the creation of a Data Management System (DMS) to assist both the users and the administrators of the data. Halcyon Systems Inc. was contracted by the NASA Center for Computational Sciences (NCCS) to produce a Data Management System. The prototype of the DMS was produced by Halcyon Systems Inc. (Halcyon) for the Global Modeling and Assimilation Office (GMAO). The system, which was implemented and deployed within a relatively short period of time, has proven to be highly reliable and deployable. Following the prototype deployment, Halcyon was contacted by the NCCS to produce a production DMS version for their user community. The system is composed of several existing open source or government-sponsored components such as the San Diego Supercomputer Center s (SDSC) Storage Resource Broker (SRB), the Distributed Oceanographic Data System (DODS), and other components. Since Data Management is one of the foremost problems in cluster computing, the final package not only extends its capabilities as a Data Management System, but also to a cluster management system. This Cluster/Data Management System (CDMS) can be envisioned as the integration of existing packages.

Zero, Jose↗
DOE OSTI2015

FORMATION AND PROPERTIES OF ASTROPHYSICAL CARBONACEOUS DUST. I. AB-INITIO CALCULATIONS OF THE CONFIGURATION AND BINDING ENERGIES OF SMALL CARBON CLUSTERS

The binding energies of n < 100 carbon clusters are calculated using the ab initio density functional theory code Quantum Espresso. Carbon cluster geometries are determined using several levels of classical techniques and further refined using density functional theory. The resulting energies are used to compute the work of cluster formation and the nucleation rate in a saturated, hydrogen-poor carbon gas. Compared to classical calculations that adopt the capillary approximation, we find that nucleation of carbon clusters is enhanced at low temperatures and depressed at high temperatures. This difference is ascribed to the different behavior of the critical cluster size. We find that the critical cluster size is at n = 27 or n = 8 for a broad range of temperatures and saturations, instead of being a smooth function of such parameters. The results of our calculations can be used to follow carbonaceous cluster/grain formation, stability, and growth in hydrogen-poor environments, such as the inner layers of core-collapse supernovae and supernova remnants.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1993

Accurate ab initio quartic force fields for the ions HCO(+) and HOC(+)

The quartic force fields of HCO(+) and HOC(+) have been computed using augmented coupled cluster methods and basis sets of spdf and spdfg quality. Calculations on HCN, CO, and N2 have been performed to assist in calibrating the computed results. Going from an spdf to an spdfg basis shortens triple bonds by about 0.004 A, and increases the corresponding harmonic frequency by 10-20/cm, leaving bond distances about 0.003 A too long and triple bond stretching frequencies about 5/cm too low. Accurate estimates for the bond distances, fundamental frequencies, and thermochemical quantities are given. HOC(+) lies 37.8 +/- 0.5 kcal/mol (0 K) above HCO(+); the classical barrier height for proton exchange is 76.7 +/- 1.0 kcal/mol.

Martin, J. M. L.↗
NASA NTRS2006

Efficient Agent-Based Cluster Ensembles

Numerous domains ranging from distributed data acquisition to knowledge reuse need to solve the cluster ensemble problem of combining multiple clusterings into a single unified clustering. Unfortunately current non-agent-based cluster combining methods do not work in a distributed environment, are not robust to corrupted clusterings and require centralized access to all original clusterings. Overcoming these issues will allow cluster ensembles to be used in fundamentally distributed and failure-prone domains such as data acquisition from satellite constellations, in addition to domains demanding confidentiality such as combining clusterings of user profiles. This paper proposes an efficient, distributed, agent-based clustering ensemble method that addresses these issues. In this approach each agent is assigned a small subset of the data and votes on which final cluster its data points should belong to. The final clustering is then evaluated by a global utility, computed in a distributed way. This clustering is also evaluated using an agent-specific utility that is shown to be easier for the agents to maximize. Results show that agents using the agent-specific utility can achieve better performance than traditional non-agent based methods and are effective even when up to 50% of the agents fail.

Agogino, Adrian↗
DOE OSTI2017

The HEPCloud Facility: elastic computing for High Energy Physics – The NOvA Use Case

The need for computing in the HEP community follows cycles of peaks and valleys mainly driven by conference dates, accelerator shutdown, holiday schedules, and other factors. Because of this, the classical method of provisioning these resources at providing facilities has drawbacks such as potential overprovisioning. As the appetite for computing increases, however, so does the need to maximize cost efficiency by developing a model for dynamically provisioning resources only when needed. To address this issue, the HEPCloud project was launched by the Fermilab Scientific Computing Division in June 2015. Its goal is to develop a facility that provides a common interface to a variety of resources, including local clusters, grids, high performance computers, and community and commercial Clouds. Initially targeted experiments include CMS and NOvA, as well as other Fermilab stakeholders. In its first phase, the project has demonstrated the use of the “elastic” provisioning model offered by commercial clouds, such as Amazon Web Services. In this model, resources are rented and provisioned automatically over the Internet upon request. In January 2016, the project demonstrated the ability to increase the total amount of global CMS resources by 58,000 cores from 150,000 cores - a 25 percent increase - in preparation for the Recontres de Moriond. In March 2016, the NOvA experiment has also demonstrated resource burst capabilities with an additional 7,300 cores, achieving a scale almost four times as large as the local allocated resources and utilizing the local AWS s3 storage to optimize data handling operations and costs. NOvA was using the same familiar services used for local computations, such as data handling and job submission, in preparation for the Neutrino 2016 conference. In both cases, the cost was contained by the use of the Amazon Spot Instance Market and the Decision Engine, a HEPCloud component that aims at minimizing cost and job interruption. This paper describes the Fermilab HEPCloud Facility and the challenges overcome for the CMS and NOvA communities.

Fuess, S.↗
DOE OSTI2022

Critical points of the random cluster model with Newman–Ziff sampling

Here, we present a method for computing transition points of the random cluster model using a generalization of the Newman–Ziff algorithm, a celebrated technique in numerical percolation, to the random cluster model. The new method is straightforward to implement and works for real cluster weight q > 0. Furthermore, results for an arbitrary number of values of q can be found at once within a single simulation. Because the algorithm used to sweep through bond configurations is identical to that of Newman and Ziff, which was conceived for percolation, the method loses accuracy for large lattices when q > 1. However, by sampling the critical polynomial, accurate estimates of critical points in two dimensions can be found using relatively small lattice sizes, which we demonstrate here by computing critical points for non-integer values of q on the square lattice, to compare with the exact solution, and on the unsolved non-planar square matching lattice. The latter results would be much more difficult to obtain using other techniques.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Investigating the crust of neutron stars with neural-network quantum states

An accurate description of low-density nuclear matter is crucial for explaining the physics of neutron star crusts. In the density range between approximately 0.01 fm −3 and 0.1 fm −3 , matter transitions from neutron-rich nuclei to various higher-density pasta shapes, before ultimately reaching a uniform liquid. In this work, we introduce a variational Monte Carlo method based on a neural Pfaffian-Jastrow quantum state, which allows us to model the transition from the liquid phase to neutron-rich nuclei microscopically. At low densities, nuclear clusters dynamically emerge from the microscopic interactions among protons and neutrons, which we model based on pionless effective field theory. Our variational Monte Carlo approach represents a significant improvement over the state-of-the-art auxiliary-field diffusion Monte Carlo method, which is severely hindered by the fermion-sign problem in this low-density regime and cannot capture the onset of clusters. In addition to computing the energy per particle of symmetric nuclear matter and pure neutron matter, we analyze an intermediate isospin-asymmetry configuration to elucidate the formation of nuclear clusters. We also provide evidence that the presence of such nuclear clusters influences the amount of protons in the crust compared to protons in beta-equilibrated, neutrino-transparent matter.

Nuclear astrophysics↗
DOE OSTI2023

Performance portable ice-sheet modeling with MALI

High-resolution simulations of polar ice sheets play a crucial role in the ongoing effort to develop more accurate and reliable Earth system models for probabilistic sea-level projections. These simulations often require a massive amount of memory and computation from large supercomputing clusters to provide sufficient accuracy and resolution; therefore, it has become essential to ensure performance on these platforms. Many of today’s supercomputers contain a diverse set of computing architectures and require specific programming interfaces in order to obtain optimal efficiency. In an effort to avoid architecture-specific programming and maintain productivity across platforms, the ice-sheet modeling code known as MPAS-Albany Land Ice (MALI) uses high-level abstractions to integrate Trilinos libraries and the Kokkos programming model for performance portable code across a variety of different architectures. In this article, we analyze the performance portable features of MALI via a performance analysis on current CPU-based and GPU-based supercomputers. The analysis highlights not only the performance portable improvements made in finite element assembly and multigrid preconditioning within MALI with speedups between 1.26 and 1.82x across CPU and GPU architectures but also identifies the need to further improve performance in software coupling and preconditioning on GPUs. We perform a weak scalability study and show that simulations on GPU-based machines perform 1.24–1.92x faster when utilizing the GPUs. The best performance is found in finite element assembly, which achieved a speedup of up to 8.65x and a weak scaling efficiency of 82.6% with GPUs. We additionally describe an automated performance testing framework developed for this code base using a changepoint detection method. The framework is used to make actionable decisions about performance within MALI. We provide several concrete examples of scenarios in which the framework has identified performance regressions, improvements, and algorithm differences over the course of 2 years of development.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1995

The Dissociation Energies of AlH2 and AlAr

The D(sub 0) values for AlH2 and AlAr are computed using the coupled cluster approach in conjunction with large basis sets. Basis set superposition and spin-orbit effects are accounted for as they are sizeable due to the small binding energy. The computed dissociation energy for AlAr is 101 /cm , which is 83% of the experimental value (122.4/ cm). Our best estimate for the H2 binding energy in AlH2 is 40 +/- 28 /cm.

Ricca, Alessandra↗
DOE OSTI2018

Quantum-Size Dependence of the Energy for Vacancy Formation in Charged Small Metal Clusters. Drop Model

Self-consistent computations of the monovacancy formation energy are performed for Na{sub N}, Mg{sub N}, and Al{sub N} (12 < N ≤ 168) spherical clusters in the drop model for stable jelly. Scenarios of the Schottky vacancy formation and “bubble vacancy blowing” are considered. It is shown that the asymptotic behavior of the size dependences of the energy for the vacancy formation by these two mechanisms is different and the difference between the characteristics of a charged and neutral cluster is entirely determined by the difference between the ionization potentials of clusters and the energies of electron attachment to them.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Peroxyacetyl radical: Electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state

Peroxyacetyl radical [CH{sub 3}C(O)O{sub 2}] is among the most abundant peroxy radicals in the atmosphere and is involved in OH-radical recycling along with peroxyacetyl nitrate formation. Herein, the ground (X{sup ~}) and first (A{sup ~}) excited state surfaces of cis and trans peroxyacetyl radical are characterized using high-level ab initio methods. Geometries, anharmonic vibrational frequencies, and adiabatic excitation energies extrapolated to the complete basis-set limit are reported from computations with coupled-cluster theory. Excitation of the trans conformer is found to induce a symmetry-breaking conformational change due to second-order Jahn-Teller interactions with higher-lying excited states. Additional benchmark computations are provided to aid future theoretical work on peroxy radicals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗