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2016 High Performance Computing Annual Report

Sandia National Laboratories’ California site is celebrating its 60th anniversary (1956 to 2016), and high performance computing has been a key enabler for its scientists and engineers throughout much of its history. Since its founding, Sandia California has helped pioneer the use of HPC platforms including hosting Sandia’s first Cray-1 supercomputer in the 1970s and supporting development of scalable cluster computing platforms to create a new paradigm for cost-effective supercomputing in the 1990s. Recent decades of investment in creation of scalable application frameworks for scientific computing have also enabled new generations of modeling and simulation codes. These resources have facilitated computational analysis of complex phenomena in diverse applications spanning national defense, energy, and homeland security. Today, Sandia California researchers work with partners in academia, industry, and national labs to evolve the state-of-the-art in HPC, modeling, and data analysis (including foundational capabilities for exascale computing platforms) and apply them in transformational ways. Research efforts include mitigating the effects of silent hardware failures that can jeopardize the results of large-scale computations, developing exascale-capable asynchronous task-parallel programming models and runtime systems, formulating new techniques to better explore and analyze extreme-scale data sets, and increasing our understanding of materials and chemical sciences which has applications spanning nuclear weapons stockpile stewardship to more efficient automobile engines. The following section highlights some of these research and applications projects and further illustrates the breadth of our HPC capabilities.

97 MATHEMATICS AND COMPUTING↗

Resilient Computing with Dynamical Systems

We reformulate fundamental numerical problems to run on novel hardware inspired by the brain. Such "neuromorphie hardware consumes less energy per computation, promising a means to augment next-generation exascale computers. However, their programming model is radically different from floating-point machines, with fewer guarantees about precision and communication. The approach is to pass each given problem through a sequence of transformations (algorithmic "reductions") which change it from conventional form into a dynamical system, then ultimately into a spiking neural network. Results for the eigenvalue problem are presented, showing that the dynamical system formulation is feasible.

97 MATHEMATICS AND COMPUTING↗

Simulation of a steady-state integrated human thermal system.

The mathematical model of an integrated human thermal system is formulated. The system consists of an external thermal regulation device on the human body. The purpose of the device (a network of cooling tubes held in contact with the surface of the skin) is to maintain the human body in a state of thermoneutrality. The device is controlled by varying the inlet coolant temperature and coolant mass flow rate. The differential equations of the model are approximated by a set of algebraic equations which result from the application of the explicit forward finite difference method to the differential equations. The integrated human thermal system is simulated for a variety of combinations of the inlet coolant temperature, coolant mass flow rate, and metabolic rates. Two specific cases are considered: (1) the external thermal regulation device is placed only on the head and (2) the devices are placed on the head and the torso. The results of the simulation indicate that when the human body is exposed to hot environment, thermoneutrality can be attained by localized cooling if the operating variables of the external regulation device(s) are properly controlled.

Hsu, F. T.↗

Simulation of a steady-state integrated human thermal system.

The mathematical model of an integrated human thermal system is formulated. The system consists of an external thermal regulation device on the human body. The purpose of the device (a network of cooling tubes held in contact with the surface of the skin) is to maintain the human body in a state of thermoneutrality. The device is controlled by varying the inlet coolant temperature and coolant mass flow rate. The differential equations of the model are approximated by a set of algebraic equations which result from the application of the explicit forward finite difference method to the differential equations. The integrated human thermal system is simulated for a variety of combinations of the inlet coolant temperature, coolant mass flow rate, and metabolic rates.

Hsu, F. T.↗

On the structure of contact binaries. II - Zero-age models

Zero-age models of contact binaries of roughly solar composition are constructed on the basis of contact discontinuity hypothesis. With this formulation, systems with common radiative envelopes can be constructed as well as systems with common convective envelopes. Two models with total masses, respectively, of 1.5 and 3 solar masses are presented explicitly; both binary models have a mass ratio chosen equal to 0.5. The properties of the interior structure of these models are compared with the properties of zero-age single stars which have masses corresponding to the individual components. The predictions of the theory are compared with the empirical period-color relationship found by Eggen (1961, 1967) for W Ursae Majoris stars. The agreement with observations is satisfactory.

Lubow, S. H.↗

Theory of direct scattering of neutral and charged atoms

The theory for direct elastic and inelastic collisions between composite atomic systems formulated within the framework of the Glauber approximation is presented. It is shown that the phase-shift function is the sum of a point Coulomb contribution and of an expression in terms of the known electron-hydrogen-atom and proton-hydrogen-atom phase shift function. The scattering amplitude is reexpressed, the pure Coulomb scattering in the case of elastic collisions between ions is isolated, and the exact optical profile function is approximated by a first-order expansion in Glauber theory which takes into account some multiple collisions. The approximate optical profile function terms corresponding to interactions involving one and two electrons are obtained in forms of Meijer G functions and as a one-dimensional integral, and for collisions involving one or two neutral atoms, the scattering amplitude is further reduced to a simple closed-form expression.

Franco, V.↗

Model development for automatic guidance of a VTOL aircraft to a small aviation ship

This paper describes a detailed mathematical model which has been assembled to study automatic approach and landing guidance concepts to bring a VTOL aircraft onto a small aviation ship. The model is used to formulate system simulations which in turn are used to evaluate different guidance concepts. Ship motion (Sea State 5), wind-over-deck turbulence, MLS-based navigation, implicit model following flight control, lift fan V/STOL aircraft, ship and aircraft instrumentation errors, various steering laws, and appropriate environmental and human factor constraints are included in the model. Results are given to demonstrate use of the model and simulation to evaluate performance of the flight system and to choose appropriate guidance techniques for further cockpit simulator study.

Goka, T.↗

Recent Developments in DAO's Finite-Volume Data Assimilation System

The Physical-space/Finite-volume Data Assimilation System (fvDAS) is the next generation global atmospheric data assimilation system in development at the Data Assimilation Office at NASA's Goddard Space Flight Center. It is based on a new finite-volume general circulation model jointly developed by NASA and NCAR and on the Physical-Space Statistical Analysis System (PSAS) developed at the DAO. The data assimilation method implemented in CODAS incorporates a simplified version of the model bias estimation and correction algorithm, as described by Dee and da Silva (1998). In this talk we will briefly describe the general system formulation, and focus on the impact of 3 data types recently introduced, namely: 1) cloud tracks winds from the Multi-angle Imaging Spectrometer by the US Air Force, and 3) temperature and moisture information derived from GPS refractivity occultation measurements. The impact of these data types on observation-minus-6hr forecast (O-F) statistics, as well as 5-day forecast skills will be discussed. In addition we will assess the impact of cloud assimilation on top of the atmosphere radiation fields estimated from CERES measurements.

daSilva, Arlindo↗

Aeroplastic, New Composite Materials with Reduced Heat Transfer and Increased Flame Retardancy

A new composite system formulated using commodity grade and engineered grade polymers. The composites can be fabricated into fibers, molded, or otherwise processed into useable articles. Use of this technology reduces the thermal conductivity and peak heat releases rates of the base polymer between 20%-50% while maintaining or enhancing the mechanical properties..

Flame Retardancy↗

A modified least squares formulation for a system of first order equations

Second order equations in terms of auxiliary variables similar to potential and stream functions are obtained by applying a weighted least squares formulation to a first order system. The additional boundary conditions which are necessary to solve the higher order equations are determined and numerical results are presented for the Cauchy-Riemann equations.

Hafez, M. M.↗

A modified least squares formulation for a system of first-order equations

Second order equations in terms of auxiliary variables similar to potential and stream functions are obtained by applying a weighted least squares formulation to a first order system. The additional boundary conditions which are necessary to solve the higher order equations are determined and numerical results are presented for the Cauchy-Riemann equations.

Hafez, M. M.↗

Autoregressive Neural Network for Simulating Open Quantum Systems via a Probabilistic Formulation

The theory of open quantum systems lays the foundation for a substantial part of modern research in quantum science and engineering. Rooted in the dimensionality of their extended Hilbert spaces, the high computational complexity of simulating open quantum systems calls for the development of strategies to approximate their dynamics. In this Letter, we present an approach for tackling open quantum system dynamics. Using an exact probabilistic formulation of quantum physics based on positive operator-valued measure, we compactly represent quantum states with autoregressive neural networks; such networks bring significant algorithmic flexibility due to efficient exact sampling and tractable density. We further introduce the concept of string states to partially restore the symmetry of the autoregressive neural network and improve the description of local correlations. Efficient algorithms have been developed to simulate the dynamics of the Liouvillian superoperator using a forward-backward trapezoid method and find the steady state via a variational formulation. Our approach is benchmarked on prototypical one-dimensional and two-dimensional systems, finding results which closely track the exact solution and achieve higher accuracy than alternative approaches based on using Markov chain Monte Carlo method to sample restricted Boltzmann machines. Our Letter provides general methods for understanding quantum dynamics in various contexts, as well as techniques for solving high-dimensional probabilistic differential equations in classical setups.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The analysis of delays in simulator digital computing systems. Volume 1: Formulation of an analysis approach using a central example simulator model

The effects of spurious delays in real time digital computing systems are examined. Various sources of spurious delays are defined and analyzed using an extant simulator system as an example. A specific analysis procedure is set forth and four cases are viewed in terms of their time and frequency domain characteristics. Numerical solutions are obtained for three single rate one- and two-computer examples, and the analysis problem is formulated for a two-rate, two-computer example.

Heffley, R. K.↗