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NASA NTRSDate not supplied

Resolving Wave-Particle Duality Could Accelerate the Mass Production of Quantum Computers

Quantum computers, hypothesized in 1980s, use concepts of superposition and entanglement phenomena. Although theoretical propositions and associated search algorithms for accurate measurements are being generated, the development of practical quantum computers themselves are advancing very slowly requiring enormous time and investments. The underlying concepts of a quantum computer are not new to the optical domain. However, the crucial enabling concepts of Entanglement and Superposition Principle are remaining clouded under the unresolved postulates, Wave-Particle Duality (WPD), and Wave Packet Reduction (WPR), implicating incompleteness in the interpretations of the mathematical formalism behind Quantum Mechanics. The WPD debate started during late1600 between Newton and Huygens. Young’s resolution of WPD through his double-slit experiment in 1802 was effectively overturned by Einstein’s interpretation of photoelectric effect as due to “indivisible light quanta”. However, Einstein disowned his “light quanta” postulate shortly before his death in1955, even though it had earned him the Nobel Prize. We resolve WPD by synthesizing Newton’s and Maxwell’s concepts and assume atoms do emit quanta but propagate as time-finite exponential pulses. This assumption also resolves WPR for light-matter interaction with the assumption that Schrodinger’s ψ represents atom’s internal dipolar amplitude stimulations. This over-turns Born’s interpretation that ψ only represents the abstract mathematical probability amplitude, rather than the physical “internal amplitude stimulation” of the quantum entity. However, our concept of atomic pulse emission forces us to re-derive the expression for the N-slit grating-spectrometer response since the classical derivation uses CW light, which does not exist. This pulsespectrometric response function strengthens our postulate since the grating response to the exponential pulse appears to be the convolution of a Lorentzian spectrum with the classical CW response function of the grating. The Fourier Transform of an exponential function is Lorentzian and QM predicts spontaneous emission line width to be Lorentzian. Then, conceptually one can extend the grating-expression (with N=2) to get the double-slit pattern. This approach preserves the classical causality that each of the two slits, like the N-signals out of a grating, are physically real and jointly stimulate the quantum detector array at the far field to generate the “Local” cosine fringes. The detector array executes the square modulus operation on its imposed dipolar amplitude stimulation and absorbs the necessary energy to fill up their quantum cups. Hence the double-slit pattern must also be “Local”, just as the N-slit grating spectrum is generated locally at the exit spectral-plane of the spectrometer. This removes the need to believe that “single photons” mysteriously generate the double slit pattern. Quantum computers, hypothesized in 1980s, use concepts of superposition and entanglement phenomena. Although theoretical propositions and associated search algorithms for accurate measurements are being generated, the development of practical quantum computers themselves are advancing very slowly requiring enormous time and investments. The underlying concepts of a quantum computer are not new to the optical domain. However, the crucial enabling concepts of Entanglement and Superposition Principle are remaining clouded under the unresolved postulates, Wave-Particle Duality (WPD), and Wave Packet Reduction (WPR), implicating incompleteness in the interpretations of the mathematical formalism behind Quantum Mechanics. The WPD debate started during late1600 between Newton and Huygens. Young’s resolution of WPD through his double-slit experiment in 1802 was effectively overturned by Einstein’s interpretation of photoelectric effect as due to “indivisible light quanta”. However, Einstein disowned his “light quanta” postulate shortly before his death in1955, even though it had earned him the Nobel Prize. We resolve WPD by synthesizing Newton’s and Maxwell’s concepts and assume atoms do emit quanta but propagate as time-finite exponential pulses. This assumption also resolves WPR for light-matter interaction with the assumption that Schrodinger’s ψ represents atom’s internal dipolar amplitude stimulations. This over-turns Born’s interpretation that ψ only represents the abstract mathematical probability amplitude, rather than the physical “internal amplitude stimulation” of the quantum entity. However, our concept of atomic pulse emission forces us to re-derive the expression for the N-slit grating-spectrometer response since the classical derivation uses CW light, which does not exist. This pulsespectrometric response function strengthens our postulate since the grating response to the exponential pulse appears to be the convolution of a Lorentzian spectrum with the classical CW response function of the grating. The Fourier Transform of an exponential function is Lorentzian and QM predicts spontaneous emission line width to be Lorentzian. Then, conceptually one can extend the grating-expression (with N=2) to get the double-slit pattern. This approach preserves the classical causality that each of the two slits, like the N-signals out of a grating, are physically real and jointly stimulate the quantum detector array at the far field to generate the “Local” cosine fringes. The detector array executes the square modulus operation on its imposed dipolar amplitude stimulation and absorbs the necessary energy to fill up their quantum cups. Hence the double-slit pattern must also be “Local”, just as the N-slit grating spectrum is generated locally at the exit spectral-plane of the spectrometer. This removes the need to believe that “single photons” mysteriously generate the double slit pattern.

Quantum Computer↗

NASA NTRS2017

Quantum Approximate Optimization with Hard and Soft Constraints

Challenging computational problems arising in the practical world are frequently tackled by heuristic algorithms. Small universal quantum computers will emerge in the next year or two, enabling a substantial broadening of the types of quantum heuristics that can be investigated beyond quantum annealing. The immediate question is What experiments should we prioritize that will give us insight into quantum heuristics? One leading candidate is the quantum approximate optimization algorithm (QAOA) metaheuristic. Here, we provide a framework for designing QAOA circuits for a variety of combinatorial optimization problems with both hard constraints that must be met and soft constraints whose violation we wish to minimize. We work through a number of examples, and discuss design principles and implementation considerations.

Hadfield, Stuart↗

NASA NTRSDate not supplied

Quantum Distributed Algorithms for Approximate Steiner Trees and Directed Minimum Spanning Trees

We present two algorithms in the Quantum CONGEST- CLIQUE model of distributed computation that succeed with high probability; one for producing an approximately optimal Steiner Tree, and one for producing an exact directed minimum spanning tree, each of which uses O ̃(n1/4) rounds of communication and O ̃(n9/4) messages, achieving a lower asymptotic round and message complexity than any known algorithms in the classical CONGEST-CLIQUE model. At a high level, we achieve these results by combining classical algorithms with fast quantum subroutines. Additionally, we characterize the constants and logarithmic factors involved in our algorithms, as well as related classical algorithms, revealing that advances are needed to render both practical.

quantum computing↗

NASA NTRSDate not supplied

Quantum Distributed Algorithms for Approximate Steiner Trees and Directed Minimum Spanning Trees

We present two algorithms in the Quantum CONGEST- CLIQUE model of distributed computation that succeed with high probability; one for producing an approximately optimal Steiner Tree, and one for producing an exact directed minimum spanning tree, each of which uses O ̃(n 1/4 ) rounds of communication and O ̃(n 9/4 ) messages, achieving a lower asymptotic round and message complexity than any known algorithms in the classical CONGEST-CLIQUE model. At a high level, we achieve these results by combining classical algorithms with fast quantum subroutines. Additionally, we characterize the constants and logarithmic factors involved in our algorithms, as well as related classical algorithms, revealing that advances are needed to render both practical.

quantum computing↗

NASA NTRS2019

Quantum Technologies for UAS (QTech)

Recent advances in small Unmanned Aerial System (sUAS) technologies lower the barriers for use by both private and commercial entities. However, these advances are also likely to lead to greater vehicle densities, a more heterogenous mix of vehicles and equipment and greater levels of vehicle autonomy, which can increase the chance for communications disruptions. For the safe and secure operation of these vehicles, it is essential to have a robust communications network. This work is focused on harnessing the power of quantum technologies to enable this robust communications network by: (1) utilizing quantum optimization algorithms to design robust network with routing redundancy that can respond adaptively to dynamically changing real-time environment and disruptions, (2) utilize quantum optimization algorithms resource allocation for detection, localization, and tracking of mobile communication disruption agents and (3) utilize quantum key distribution (QKD) to execute secure key sharing in anti-jamming protocols for secure radio frequency (RF) communication. Efforts to map these quantum optimization algorithms to commercially available quantum annealers and soon to be available general-purpose gate-model quantum hardware architectures will be reviewed, and plans for testing the solutions to these algorithms through indoor sUAS flight tests will be discussed. Lastly, efforts to miniaturize and practically deploy Quantum Key Distribution (QKD) hardware, which could ultimately be used to securely exchange encryption keys, in sUAS networks will be reviewed.

Quantum Computing↗

NASA NTRS2019

Quantum Gate-Model Approaches to Exact and Approximate Optimization

Many of the most challenging computational problems arising in practical applications are tackled by heuristic algorithms which have not been rigorously proven to outperform other approaches but rather have been empirically demonstrated to be effective. While quantum heuristics have been proposed since the early days of quantum computing, true empirical evaluation of the real-world performance of these algorithms is only becoming possible now as increasingly powerful quantum gate-model devices continue to come online.In this talk, I will give an overview of the NASA QuAIL team's ongoing investigation into quantum gate-model heuristic algorithms for exact and approximate optimization. In particular, we consider the performance of the Quantum Approximate Optimization Algorithm on NP-hard optimization problems, and describe algorithm parameter setting strategies for real-world quantum hardware. We then show a generalization of QAOA circuits, the Quantum Alternating Operator Ansatz, especially suitable for low-resource implementations of QAOA for problems with hard (feasibility) constraints. The talk will conclude with a discussion of research challenges, particularly for optimization and sampling applications of QAOA, and the potential of more general quantum heuristics to give advantages over classical computers.

Hadfield, Stuart↗

NASA NTRSDate not supplied

A NASA Perspective on Quantum Computing: Algorithmic Opportunities and Challenges

In the last couple of decades, the world has seen several stunning instances of quantum algorithms that provably outperform the best classical algorithms. For most problems, however, it is currently unknown whether quantum algorithms can provide an advantage, and if so how to design quantum algorithms that realize such advantages. Today, classical heuristics are used to solve many of the most challenging computational problems arising in the practical world, algorithms that have been shown to be effective empirically but have not been mathematically proven to outperform other approaches. With the advent of quantum advantage, the ability of current quantum hardware to do certain computations beyond the ability of even that largest supercomputers, we have an unprecedented opportunity to explore heuristic quantum algorithms. The next few years will be exciting as empirical testing of quantum heuristic algorithms becomes more and more feasible. The talk will begin overview of the NASA QuAIL team’s ongoing quantum computing investigations, and then focus on both near-term and longer term algorithms for optimization, including distributed algorithms.

quantum computing↗

NASA NTRSDate not supplied

Dynamical Decoupling for Measuring and Suppressing Crosstalk

Dynamical decoupling (DD) is a noise-mitigating strategy in which sequences of pulses are applied to single qubits to average out their interaction with the environment. DD has been extensively studied and demonstrated for suppressing single-qubit decoherence and can be tailored for different noise spectrum. We report another important adaptation of DD where crosstalk between qubits are suppressed. We demonstrate the efficiency of this procedure on quantum circuits on superconducting transmon-based quantum devices. We designed a family of syncopated DD sequences that effectively suppress ZZ coupling between qubit pairs, which is the dominating crosstalk form on the device. We insert DD to a quantum circuit whenever single qubits are idle (often during two-qubits gates on other qubits). While standard periodic DD suppress crosstalk between these qubits and their neighbors, the syncopated DD further decouples crosstalk between these qubits. We further designed short sequences that maximize the application of DD without adding time to the quantum circuit execution. Such DD sequences yield significant improvement of the performance of the algorithm on the hardware. The performance is further boosted by combining DD with another mitigation strategy, randomized compilation. Our work demonstrated that syncopated DD is effective and practical way to suppress crosstalk in quantum circuits and serves as a great probe to characterize the crosstalk and inform hardware design.

Quantum Computing↗

NASA NTRS2018

XY vs X Mixer in Quantum Alternating Operator Ansatz for Optimization Problems with Constraints

Quantum Approximate Optimization Algorithm, further generalized as Quantum Alternating Operator Ansatz (QAOA), is a family of algorithms for combinatorial optimization problems. It is a leading candidate to run on emerging universal quantum computers to gain insight into quantum heuristics. In constrained optimization, penalties are often introduced so that the ground state of the cost Hamiltonian encodes the solution (a standard practice in quantum annealing). An alternative is to choose a mixing Hamiltonian such that the constraint corresponds to a constant of motion and the quantum evolution stays in the feasible subspace. Better performance of the algorithm is speculated due to a much smaller search space. We consider problems with a constant Hamming weight as the constraint. We also compare different methods of generating the generalized W-state, which serves as a natural initial state for the Hamming-weight constraint. Using graph-coloring as an example, we compare the performance of using XY model as a mixer that preserves the Hamming weight with the performance of adding a penalty term in the cost Hamiltonian.

quantum computing↗

NASA NTRSDate not supplied

A Multilevel Approach For SolvingLarge-Scale QUBO Problems With Noisy Hybrid Quantum Approximate Optimization

Quantum approximate optimization is one ofthe promising candidates for useful quantum computation,particularly in the context of finding approximate solutionsto Quadratic Unconstrained Binary Optimization (QUBO)problems. However, the existing quantum processing units(QPUs) are of relatively small size, and canonical mappingsof QUBO via the Ising model require one qubit per vari-able, rendering direct large-scale optimization infeasible.In classical optimization, a general strategy for addressingmany large-scale problems is via multilevel/multigrid meth-ods, where the large target problem is iteratively coarsenedand the global solution is constructed from multiple small-scale optimization runs. In this work, we experimentallytest how existing QPUs perform when used as a sub-solverwithin such a multilevel strategy. To this aim, we com-bine and extend (via additional classical processing steps)the recently proposed Noise-Directed Adaptive Remapping(NDAR) and Quantum Relax&Round (QRR) algorithms.We first demonstrate the effectiveness of our heuristicextensions on Rigetti’s superconducting transmon deviceAnkaa-2. We find approximate solutions to10instances offully connected82-qubit Sherrington-Kirkpatrick graphswith random integer-valued coefficients obtaining normal-ized approximation ratios (ARs) in the range∼0.98−1.0,and the same class with real-valued coefficients (ARs∼0.94−1.0). Then, we implement the extended NDAR andQRR algorithms as subsolvers in the multilevel algorithmfor6large-scale graphs with at most∼27,000variables.In practice, the QPU (with classical post-processing steps)is used to find approximate solutions to dozens of at most82-qubit problems, which are iteratively used to constructthe global solution. We observe that quantum optimizationresults are competitive in terms of the quality of solutionswhen compared to classical heuristics used as subsolverswithin the multilevel approach.Reproducibility: source code and data are available at[TBA upon acceptance]

quantum computing↗

NASA NTRS2013

NASA Tech Briefs, March 2013

Topics covered include: Remote Data Access with IDL Data Compression Algorithm Architecture for Large Depth-of-Field Particle Image Velocimeters Vectorized Rebinning Algorithm for Fast Data Down-Sampling Display Provides Pilots with Real-Time Sonic-Boom Information Onboard Algorithms for Data Prioritization and Summarization of Aerial Imagery Monitoring and Acquisition Real-time System (MARS) Analog Signal Correlating Using an Analog-Based Signal Conditioning Front End Micro-Textured Black Silicon Wick for Silicon Heat Pipe Array Robust Multivariable Optimization and Performance Simulation for ASIC Design; Castable Amorphous Metal Mirrors and Mirror Assemblies; Sandwich Core Heat-Pipe Radiator for Power and Propulsion Systems; Apparatus for Pumping a Fluid; Cobra Fiber-Optic Positioner Upgrade; Improved Wide Operating Temperature Range of Li-Ion Cells; Non-Toxic, Non-Flammable, -80 C Phase Change Materials; Soft-Bake Purification of SWCNTs Produced by Pulsed Laser Vaporization; Improved Cell Culture Method for Growing Contracting Skeletal Muscle Models; Hand-Based Biometric Analysis; The Next Generation of Cold Immersion Dry Suit Design Evolution for Hypothermia Prevention; Integrated Lunar Information Architecture for Decision Support Version 3.0 (ILIADS 3.0); Relay Forward-Link File Management Services (MaROS Phase 2); Two Mechanisms to Avoid Control Conflicts Resulting from Uncoordinated Intent; XTCE GOVSAT Tool Suite 1.0; Determining Temperature Differential to Prevent Hardware Cross-Contamination in a Vacuum Chamber; SequenceL: Automated Parallel Algorithms Derived from CSP-NT Computational Laws; Remote Data Exploration with the Interactive Data Language (IDL); Mixture-Tuned, Clutter Matched Filter for Remote Detection of Subpixel Spectral Signals; Partitioned-Interval Quantum Optical Communications Receiver; and Practical UAV Optical Sensor Bench with Minimal Adjustability.

Source record↗

NASA NTRS2014

Phase Transitions in Planning Problems: Design and Analysis of Parameterized Families of Hard Planning Problems

There are two common ways to evaluate algorithms: performance on benchmark problems derived from real applications and analysis of performance on parametrized families of problems. The two approaches complement each other, each having its advantages and disadvantages. The planning community has concentrated on the first approach, with few ways of generating parametrized families of hard problems known prior to this work. Our group's main interest is in comparing approaches to solving planning problems using a novel type of computational device - a quantum annealer - to existing state-of-the-art planning algorithms. Because only small-scale quantum annealers are available, we must compare on small problem sizes. Small problems are primarily useful for comparison only if they are instances of parametrized families of problems for which scaling analysis can be done. In this technical report, we discuss our approach to the generation of hard planning problems from classes of well-studied NP-complete problems that map naturally to planning problems or to aspects of planning problems that many practical planning problems share. These problem classes exhibit a phase transition between easy-to-solve and easy-to-show-unsolvable planning problems. The parametrized families of hard planning problems lie at the phase transition. The exponential scaling of hardness with problem size is apparent in these families even at very small problem sizes, thus enabling us to characterize even very small problems as hard. The families we developed will prove generally useful to the planning community in analyzing the performance of planning algorithms, providing a complementary approach to existing evaluation methods. We illustrate the hardness of these problems and their scaling with results on four state-of-the-art planners, observing significant differences between these planners on these problem families. Finally, we describe two general, and quite different, mappings of planning problems to QUBOs, the form of input required for a quantum annealing machine such as the D-Wave II.

Problems↗

NASA NTRSDate not supplied

Assessment of Quantum ML Applicability for Climate Actions: Comparison of the Variational Quantum Classifier and the Quantum Support Vector Classifier with Classical ML Models

Climate change refers to significant and long-term alterations in the Earth’s climate patterns, typically resulting from human activities that increase greenhouse gas emissions. Addressing climate change is not merely an option but a necessity, demanding creative solutions and efforts from individuals, researchers, communities, and governments. Despite the capabilities of machine learning (ML) with data-driven solutions promising to combat climate change-related problems, they face challenges stemming from traditional computational methods and prolonged training times, impeding their practical utility. Recent strides in quantum computing have permeated diverse domains, spanning from manufacturing engineering and pharmaceutical discovery to the latest frontier of detecting climate anomalies. With the potential to substantially reduce time and computational complexity, quantum computing shows promise in addressing climate change impacts. Its distinctive features will enable the concurrent exploration of expansive solution spaces, making it well-suited for analyzing extensive climate datasets, simulating intricate climate models, optimizing resource allocation, and discerning patterns in climate data for mitigation and adaptation endeavors. This study explores the potential of using Quantum machine learning (QML) techniques on climate and weather data obtained from NASA Giovannis. We used two QML algorithms, the Quantum Support Vector Classifier (QSVC) and the Variational Quantum Classifier (VQC) models, using the IBM Qiskit ML 0.7.2 ecosystem. We used an actual 127-Qubit IBM Quantum Computer (IBM 127-qubit Eagle) in this study. The methodology and results sections describe the experiences gained from applying and evaluating quantum ML results on climate and weather data obtained from NASA satellites as a novel practical application of quantum computing.

Earth Observational Data↗

NASA NTRS2020

Quantum Speedup for Aeroscience and Engineering

Algorithms and hardware for quantum computing (QC) are reaching a critical stage in their development and have the potential to generate a paradigm shift in computing capability across a range of fields. Opportunities are growing for genuine impact of these systems over a timescale of 10-15 years, and there has been significant investment both from government agencies and private industry in its development. However, utilization of quantum phenomena is extraordinarily challenging due to its delicate nature and difficulties in measurement and control. A clear path exists toward demonstrating the advantages of QC over existing high-performance computing for some physics and materials science problems but addressing practical computational challenges in other fields, though promising, is at an early stage of development. Reaching the next level of development will require strategic coordination between physicists, computer & information scientists, mathematicians, and engineers, in order to transition this technology from the laboratory to robust and scalable computations for practical problems, especially those of interest to the aeroscience and engineering community. This community has been relying on high-performance computing heavily and will surely want to be informed of the developments in QC. This survey introduces the background and current state of the art in QC, as well as its perceived opportunities and challenges.

Peyman Givi↗

NASA NTRS2006

Exploiting Quantum Resonance to Solve Combinatorial Problems

Quantum resonance would be exploited in a proposed quantum-computing approach to the solution of combinatorial optimization problems. In quantum computing in general, one takes advantage of the fact that an algorithm cannot be decoupled from the physical effects available to implement it. Prior approaches to quantum computing have involved exploitation of only a subset of known quantum physical effects, notably including parallelism and entanglement, but not including resonance. In the proposed approach, one would utilize the combinatorial properties of tensor-product decomposability of unitary evolution of many-particle quantum systems for physically simulating solutions to NP-complete problems (a class of problems that are intractable with respect to classical methods of computation). In this approach, reinforcement and selection of a desired solution would be executed by means of quantum resonance. Classes of NP-complete problems that are important in practice and could be solved by the proposed approach include planning, scheduling, search, and optimal design.

Zak, Michail↗

NASA NTRSDate not supplied

Dynamical Decoupling of Crosstalk on Superconducting Qubit Devices

Current NISQ devices are prone to errors. In order to be used for practical applications or achieve fault-tolerant thresholds, strategies to suppress error rates will be needed to maximize the potential of noisy devices. Dynamical decoupling (DD) is one such strategy for suppressing — or at least alleviating — the effects of decoherence, in which sequences of pulses are applied to qubits to decouple their interaction with the environment. Through experimental runs performed on several Rigetti quantum computing units (QPUs), we first demonstrate that DD is capable of improving coherence times for isolated qubits, as well as suppressing errors caused by the ZZ coupling between pairs of qubits. Extending this framework to cycles containing2-qubit gates, we show that DD can be inserted to decouple qubits from crosstalk occurring during neighboring 2-qubit gates, and demonstrate the efficacy of this procedure on quantum approximate optimization algorithm (QAOA) circuits. We also explore the usage of tailored DD sequences for the suppression of characterized error channels. We are grateful for support from the NASA Ames Research Center and from the DARPA ONISQ program under interagency agreement IAA 8839,Annex 114. HYH is supported by the USRA Feynman QuantumAcademy funded by the NAMS R&D Student Program and a UCHellman Fellowship. JS, ZGI and ZW are supported by USRA NASAAcademic Mission Service (NNA16BD14C).

Dynamical decoupling↗

NASA NTRS2000

HTMT-class Latency Tolerant Parallel Architecture for Petaflops Scale Computation

Computational Aero Sciences and other numeric intensive computation disciplines demand computing throughputs substantially greater than the Teraflops scale systems only now becoming available. The related fields of fluids, structures, thermal, combustion, and dynamic controls are among the interdisciplinary areas that in combination with sufficient resolution and advanced adaptive techniques may force performance requirements towards Petaflops. This will be especially true for compute intensive models such as Navier-Stokes are or when such system models are only part of a larger design optimization computation involving many design points. Yet recent experience with conventional MPP configurations comprising commodity processing and memory components has shown that larger scale frequently results in higher programming difficulty and lower system efficiency. While important advances in system software and algorithms techniques have had some impact on efficiency and programmability for certain classes of problems, in general it is unlikely that software alone will resolve the challenges to higher scalability. As in the past, future generations of high-end computers may require a combination of hardware architecture and system software advances to enable efficient operation at a Petaflops level. The NASA led HTMT project has engaged the talents of a broad interdisciplinary team to develop a new strategy in high-end system architecture to deliver petaflops scale computing in the 2004/5 timeframe. The Hybrid-Technology, MultiThreaded parallel computer architecture incorporates several advanced technologies in combination with an innovative dynamic adaptive scheduling mechanism to provide unprecedented performance and efficiency within practical constraints of cost, complexity, and power consumption. The emerging superconductor Rapid Single Flux Quantum electronics can operate at 100 GHz (the record is 770 GHz) and one percent of the power required by convention semiconductor logic. Wave Division Multiplexing optical communications can approach a peak per fiber bandwidth of 1 Tbps and the new Data Vortex network topology employing this technology can connect tens of thousands of ports providing a bi-section bandwidth on the order of a Petabyte per second with latencies well below 100 nanoseconds, even under heavy loads. Processor-in-Memory (PIM) technology combines logic and memory on the same chip exposing the internal bandwidth of the memory row buffers at low latency. And holographic storage photorefractive storage technologies provide high-density memory with access a thousand times faster than conventional disk technologies. Together these technologies enable a new class of shared memory system architecture with a peak performance in the range of a Petaflops but size and power requirements comparable to today's largest Teraflops scale systems. To achieve high-sustained performance, HTMT combines an advanced multithreading processor architecture with a memory-driven coarse-grained latency management strategy called "percolation", yielding high efficiency while reducing the much of the parallel programming burden. This paper will present the basic system architecture characteristics made possible through this series of advanced technologies and then give a detailed description of the new percolation approach to runtime latency management.

Sterling, Thomas↗

NASA NTRS2019

High-Performance Computing Optimization for Aladyn – Adaptive Neural Network Molecular Dynamics Mini-Application

This report provides a description and performance evaluation of the optimization techniques for high performance computing (HPC) implementation of the open source Computational Materials mini-application Aladyn (https://github.com/nasa/aladyn). Aladyn is a basic molecular dynamics code written in FORTRAN 2003, which is designed to demonstrate the use of adaptive neural networks (ANNs) in atomistic simulations. The role of ANNs is to efficiently reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of the more expensive quantum mechanics-based calculations. The ANN is trained on a large set of atomic structures calculated using the density functional theory (DFT) method. While achieving orders of magnitude faster computational performance than DFT, the ANN-based approach was still very computationally demanding compared to the conventional approach of using empirically fitted energy functions. After its initial development, Aladyn was evaluated and optimized by experts at the NASA Advanced Supercomputing (NAS) division to exploit modern supercomputer architectures. The code has been optimized for execution on multicore central processing units (CPUs), including Intel® Skylake microarchitecture, and on graphic accelerators, such as Nvidia® V100 graphic processing units (GPUs), using Open Multi-Processing (OpenMP) and Open Accelerators (OpenACC) programming interfaces. The optimization achieved a speedup of 4.7 times the baseline version on CPU performance and an additional 2.4 times on CPU+GPU performance. Atomistic computer simulations are a fundamental tool in materials research to model material properties form physics-based first principles. Atomic interaction, governed by Quantum Mechanics (QM) require sophisticated and highly computationally demanding mathematical models to calculate [1]. Classical methods use approximate functional forms, empirically fitted through a set of variable parameters to emulate atomic energies as direct functions of atomic coordinates [2]. While empirical potentials are computationally much simpler, allowing simulations of large-scale systems of up to a trillion (1012) atoms [3], they are substantially less accurate compared to quantum calculations and applicable only to very specific atomic configurations or predefined crystallographic phases. A recently suggested approach is to use heuristic machine learning methods [4], such as those based on Adaptive Neural Networks (ANNs) to predict atomic energies, after being trained on a sufficiently large database of QM-calculated structures [5,6]. This approach reduces significantly the computational complexity, allowing for simulations of orders of magnitude larger systems compared to QM-based methods without compromising accuracy. Still, compared to classical methods using empirical energy functions, ANN methods remain two- to three orders of magnitude more computationally demanding. Hence, the computational cost of simulations, together with the need for extensive training of ANNs, still makes the practical implementation of ANN-based methods quite challenging. The purpose of the Aladyn mini-application software [7], available as open source at https://github.com/nasa/aladyn, is to be a testbed for exploring possible optimization strategies to develop highly scalable parallel algorithms for ANN-based atomistic simulations. Aladyn is aimed at utilizing the architecture of the high-end modern highperformance computing (HPC) hardware based on multicore central processing units (CPUs) equipped with graphic processing unit (GPU) accelerators. Specifically, the goal is to optimize the performance on a single HPC compute node, before implementing scaling to multi-node parallelization using message passing interface (MPI). At the same time, the open source code of Aladyn can serve as a training model for students and professors in academia.

Yamakov, Vesselin I.↗