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NASA NTRS2014

CFD Vision 2030 Study: A Path to Revolutionary Computational Aerosciences

This report documents the results of a study to address the long range, strategic planning required by NASA's Revolutionary Computational Aerosciences (RCA) program in the area of computational fluid dynamics (CFD), including future software and hardware requirements for High Performance Computing (HPC). Specifically, the "Vision 2030" CFD study is to provide a knowledge-based forecast of the future computational capabilities required for turbulent, transitional, and reacting flow simulations across a broad Mach number regime, and to lay the foundation for the development of a future framework and/or environment where physics-based, accurate predictions of complex turbulent flows, including flow separation, can be accomplished routinely and efficiently in cooperation with other physics-based simulations to enable multi-physics analysis and design. Specific technical requirements from the aerospace industrial and scientific communities were obtained to determine critical capability gaps, anticipated technical challenges, and impediments to achieving the target CFD capability in 2030. A preliminary development plan and roadmap were created to help focus investments in technology development to help achieve the CFD vision in 2030.

Jeffrey P Slotnick↗
NASA NTRS2012

Evaluating the Efficacy of the Cloud for Cluster Computation

Computing requirements vary by industry, and it follows that NASA and other research organizations have computing demands that fall outside the mainstream. While cloud computing made rapid inroads for tasks such as powering web applications, performance issues on highly distributed tasks hindered early adoption for scientific computation. One venture to address this problem is Nebula, NASA's homegrown cloud project tasked with delivering science-quality cloud computing resources. However, another industry development is Amazon's high-performance computing (HPC) instances on Elastic Cloud Compute (EC2) that promises improved performance for cluster computation. This paper presents results from a series of benchmarks run on Amazon EC2 and discusses the efficacy of current commercial cloud technology for running scientific applications across a cluster. In particular, a 240-core cluster of cloud instances achieved 2 TFLOPS on High-Performance Linpack (HPL) at 70% of theoretical computational performance. The cluster's local network also demonstrated sub-100 ?s inter-process latency with sustained inter-node throughput in excess of 8 Gbps. Beyond HPL, a real-world Hadoop image processing task from NASA's Lunar Mapping and Modeling Project (LMMP) was run on a 29 instance cluster to process lunar and Martian surface images with sizes on the order of tens of gigapixels. These results demonstrate that while not a rival of dedicated supercomputing clusters, commercial cloud technology is now a feasible option for moderately demanding scientific workloads.

Cloud Computing↗
NASA NTRS2016

Unstructured Grid Adaptation: Status, Potential Impacts, and Recommended Investments Toward CFD Vision 2030

Unstructured grid adaptation is a powerful tool to control discretization error for Computational Fluid Dynamics (CFD). It has enabled key increases in the accuracy, automation, and capacity of some fluid simulation applications. Slotnick et al. provides a number of case studies in the CFD Vision 2030 Study: A Path to Revolutionary Computational Aerosciences to illustrate the current state of CFD capability and capacity. The authors forecast the potential impact of emerging High Performance Computing (HPC) environments forecast in the year 2030 and identify that mesh generation and adaptivity continue to be significant bottlenecks in the CFD work flow. These bottlenecks may persist because very little government investment has been targeted in these areas. To motivate investment, the impacts of improved grid adaptation technologies are identified. The CFD Vision 2030 Study roadmap and anticipated capabilities in complementary disciplines are quoted to provide context for the progress made in grid adaptation in the past fifteen years, current status, and a forecast for the next fifteen years with recommended investments. These investments are specific to mesh adaptation and impact other aspects of the CFD process. Finally, a strategy is identified to diffuse grid adaptation technology into production CFD work flows.

Park, Michael A.↗
NASA NTRS2017

Near Real-Time Probabilistic Damage Diagnosis Using Surrogate Modeling and High Performance Computing

This work investigates novel approaches to probabilistic damage diagnosis that utilize surrogate modeling and high performance computing (HPC) to achieve substantial computational speedup. Motivated by Digital Twin, a structural health management (SHM) paradigm that integrates vehicle-specific characteristics with continual in-situ damage diagnosis and prognosis, the methods studied herein yield near real-time damage assessments that could enable monitoring of a vehicle's health while it is operating (i.e. online SHM). High-fidelity modeling and uncertainty quantification (UQ), both critical to Digital Twin, are incorporated using finite element method simulations and Bayesian inference, respectively. The crux of the proposed Bayesian diagnosis methods, however, is the reformulation of the numerical sampling algorithms (e.g. Markov chain Monte Carlo) used to generate the resulting probabilistic damage estimates. To this end, three distinct methods are demonstrated for rapid sampling that utilize surrogate modeling and exploit various degrees of parallelism for leveraging HPC. The accuracy and computational efficiency of the methods are compared on the problem of strain-based crack identification in thin plates. While each approach has inherent problem-specific strengths and weaknesses, all approaches are shown to provide accurate probabilistic damage diagnoses and several orders of magnitude computational speedup relative to a baseline Bayesian diagnosis implementation.

Warner, James E.↗
NASA NTRS2017

pFlogger: The Parallel Fortran Logging Utility

In the context of high performance computing (HPC), software investments in support of text-based diagnostics, which monitor a running application, are typically limited compared to those for other types of IO. Examples of such diagnostics include reiteration of configuration parameters, progress indicators, simple metrics (e.g., mass conservation, convergence of solvers, etc.), and timers. To some degree, this difference in priority is justifiable as other forms of output are the primary products of a scientific model and, due to their large data volume, much more likely to be a significant performance concern. In contrast, text-based diagnostic content is generally not shared beyond the individual or group running an application and is most often used to troubleshoot when something goes wrong. We suggest that a more systematic approach enabled by a logging facility (or 'logger)' similar to those routinely used by many communities would provide significant value to complex scientific applications. In the context of high-performance computing, an appropriate logger would provide specialized support for distributed and shared-memory parallelism and have low performance overhead. In this paper, we present our prototype implementation of pFlogger - a parallel Fortran-based logging framework, and assess its suitability for use in a complex scientific application.

Clune, Tom↗
NASA NTRS2019

Electra: A Modular-Based Expansion of NASA's Supercomputing Capability

NASA has increasingly relied on high-performance computing (HPC) re- sources for computational modeling, simulation, and data analysis to meet the science and engineering goals of its missions in space exploration, aeronautics, and Earth and space science. The NASA Advanced Supercomputing (NAS) Division at Ames Research Center in Silicon Valley, Calif., hosts NASA’s premier supercomputing resources, integral to achieving and enhancing the success of the agency’s missions. NAS provides a balanced environment, funded under the High-End Computing Capability (HECC) project, comprised of world-class supercomputers, including its flagship distributed-memory cluster, Pleiades; high-speed networking; and massive data storage facilities, along with multi-disciplinary support teams for user support, code porting and optimization, and large-scale data analysis and scientific visualization. However, as scientists have increased the fidelity of their simulations and engineers are conducting larger parameter-space studies, the requirements for supercomputing resources have been growing by leaps and bounds. With the facility housing the HECC systems reaching its power and cooling capacity, NAS undertook a prototype project to investigate an alternative approach for housing supercomputers. Modular supercomputing, or container-based computing, is an innovative concept for expanding NASA’s HPC capabilities. With modular supercomputing, additional containers—similar to portable storage pods—can be connected together as needed to accommodate the agency’s ever-increasing demand for computing resources. In addition, taking advantage of the local weather permits the use of cooling technologies that would additionally save energy and reduce annual water usage. The first stage of NASA’s Modular Supercomputing Facility (MSF) prototype, which resulted in a 1,000 square-foot module on a concrete pad with room for 16 compute racks, was completed in Fall 2016 and an SGI (now HPE) computer system, named Electra, was deployed there in early 2017. Cooling is performed via an evaporative system built into the module, and preliminary experience shows a Power Usage Effectiveness (PUE) measurement of 1.03. Electra achieved over a petaflop on the LINPACK benchmark, sufficient to rank number 96 on the November 2016 TOP500 list [14]. The system consists of 1,152 InfiniBand-connected Intel Xeon Broadwell-based nodes. Its users access their files on a facility-wide file system shared by all HECC compute assets via Mellanox MetroX InfiniBand extenders, which connect the Electra fabric to Lustre routers in the primary facility over fiber-optic links about 900 feet long. The MSF prototype has exceeded expectations and is serving as a blueprint for future expansions. In the remainder of this chapter, we detail how modular data center technology can be used to expand an existing compute resource. We begin by describing NASA’s requirements for supercomputing and how resources were provided prior to the integration of the Electra module-based system.

Biswas, Rupak↗
NASA NTRS2017

NASA Advanced Supercomputing (NAS) Division

High Performance Computing (HPC) has become an integral part of NASAs Aeronautics research and application endeavors. HPC requirements for Aeroscience applications are increasing by leaps and bounds as scientists and engineers increase the fidelity of the simulations and the size of the engineering databases needed for NASA missions. In this talk we present several such applications and describe how they have benefited from the use of supercomputing. We provide an overview of the resources available at NASA Advanced Supercomputing (NAS) facility at Ames Research Center in Silicon Valley, and also describe the progress in performance of Computational Fluid Dynamics (CFD) codes on current and future HPC technologies. We also discuss some of the challenges in efficiently exploiting the underlying computational resources for such codes.

Mehrotra, Piyush↗
NASA NTRS2019

Cloud Computing Methods for Near Rectilinear Halo Orbit Trajectory Design

Complicated mission design problems require innovative computational solutions. As spacecraft depart from a proposed Gateway in a Near Rectilinear Halo Orbit (NRHO), recontact analysis is required to avoid risk of collision and ensure safe operations. Escape dynamics from NRHOs are governed by multiple gravitational bodies, yielding a trajectory design space that is exhaustively large. This paper summarizes the recontact analysis for departure from the NRHO and describes how the Deep Space Trajectory Explorer (DSTE) trajectory design software incorporates high performance cloud computing to compute and visualize the orbit design space. Recent focus on exploration missions to cislunar space has kindled accelerated interest in multibody orbit solutions. Trajectory analysis in the presence of multiple gravity fields is complex, and innovative computational tools are needed to simplify complicated design spaces, to generate large quantities of data quickly, and to visualize the output for user accessibility. The Gateway mission is a prime example. The Gateway1 is proposed as a human outpost in deep space. The current baseline orbit for the Gateway is a Near Rectilinear Halo Orbit (NRHO) near the Moon.2 The NRHO exists in a regime that experiences the gravitational effects of the Earth and the Moon simultaneously, complicating orbit analysis. The mission design process benefits greatly from updated computational tools for multibody missions like the Gateway. As an example, consider the problem of assessing the risk of collision in an NRHO. As a staging location to missions to the lunar surface and beyond the Earth-Moon system, the Gateway will experience spacecraft and other objects regularly arriving and departing. Departing objects potentially include spent logistics modules, visiting crew vehicles, debris objects, wastewater particles, and cubesats. Each departure is governed by the dynamics of the Gateway orbit and the surrounding dynamical environment. Over time, any unmaintained object in such an orbit eventually departs due to the small instabilities associated with the NRHOs. A separation maneuver speeds the departure from the NRHO, but the effects of the maneuver on the spacecraft behavior depend on the location, magnitude, and direction of the burn. Escape dynamics from the NRHO with regard to these maneuver options open up an enormous potential trajectory design space where subtle changes in input can produce dramatically large changes in the results. Any departing object must avoid recontacting the Gateway as it leaves the lunar vicinity, and a recontact analysis thus involves a significant number of computations and extensive output data. To explore the dynamics of this extensive design space, the Deep Space Trajectory Explorer3 (DSTE) trajectory design software incorporates new High Performance Computing (HPC) services and novel interactive visualizations. This paper details the HPC and cloud infrastructure techniques that are implemented in the DSTE, applying the new capabilities to analysis of recontact risk with the Gateway in NRHO. NEAR RECTILINEAR HALO ORBITS The Gateway is planned to fly in a lunar NRHO as its baseline orbit. The NRHO families of orbits are subsets of the larger halo families, which originate from planar orbits near the L1 and L2 libration points; the Earth-Moon L2 halo family appears in Figure 1. Each halo orbit is perfectly periodic in the Circular Restricted 3-Body Problem (CR3BP) and becomes a quasi-periodic orbit in a higher fidelity ephemeris force model. The NRHOs are defined as those members of the halo family with bounded stability properties;2 they pass near the Moon at perilune and are nearly polar. Families exist with apolunes located both above the lunar north pole and above the lunar south pole; the Gateway is planned to reside in a southern L2 NRHO in a 9:2 resonance with the lunar synodic period. The 9:2 NRHO is characterized by a period of about 6.5 days, a perilune radius of about 3,500 km, and an apolune radius of about 71,000 km; it is strongly affected by the gravity of both the Earth and the Moon simultaneously. This NRHO offers extended communications with assets on the south pole of the Moon,4 as well as low-cost orbit maintenance and attitude control,5 favorable eclipse avoidance properties,6 and inexpensive transfers from Earth and to other destinations.5,7 The NRHO portion of the southern L2 halo family is highlighted in black in Figure 1, and the 9:2 NRHO appears in blue.

Phillips, Sean M.↗
NASA NTRS2019

Evolving HPC and Application Design Toward a Coupled Data Assimilation System at NASA Suitable for Emerging Exascale Platforms

The prediction capabilities of global models have continuously evolved from the traditional medium-range global weather prediction application to span scales in support of hourly prediction of convective scale storms to seasonal Earth system prediction. This evolution has increased the demands on the system infrastructure design and workflow to achieve the required performance on modern high-performance computing (HPC) platforms. The planned evolution of the Goddard Earth Observing System (GEOS) modeling and assimilation system will stress the capabilities of conventional HPC overwhelming the available compute cycles at the NASA Center for Climate Simulation (NCCS) at the NASA Goddard Space Flight Center in the coming 5-10 years. This has led to the re-design of key elements of the assimilation and modeling systems to achieve significant gains in performance on anticipated Exacale platforms. The transition of the assimilation system to the Joint Effort for Data assimilation Integration (JEDI) framework has positioned GEOS to exploit new efficient algorithms for data assimilation (DA) in a fully-coupled Earth system context. The suitability of the GEOS model to leverage a domain specific language (DSL) approach and artificial intelligence (AI) is being explored to accelerate computational performance and data exchange efficiency of the coupled Earth system model. The storage and processing of large data volumes produced by these advance systems is being redesigned with a data-centric cloud-based approach. We will highlight the recent efforts in these areas and emphasize the demand for further development and re-design to achieve the science objectives in support of NASA's Earth system modeling and assimilation missions.

Putman, Bill↗
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.↗
NASA NTRS2010

TPSAS-NF1676L-11465-DND

This presentation overviews NASA utilization of current High Performance Computing (HPC) resources, future resources, and how these resources are and should be operated with respect to space radiation concerns. A case study for space radiation engineering analysis is used to determine if the algorithms utilized for that analysis are a match for the current and future hardware. Some suggestions are made for future resource utilization for algorithms and hardware/software.

Robert C Singleterry, Jr↗
NASA NTRS2019

Using Big Data Technologies with Earth Science Data in HDF5: HDF5 Scalable Solutions

HDF5 (Hierarchical Data Format 5) is open-source, high-performance software that consists of an abstract data model, library, and fileformat used for storing and managing extremely large and/or complex data collections. NASA Earth Observing System (EOS) Data and Information Systems use HDF5 as an archival format to store remote sensing data from EOS satellites. HDF5 is also used to store other types of Geoscience and Strophysical data, e.g., seismic data and data from Low-Frequency Array (LOFAR) radio telescopes. Data stored in HDF5 has reached tens of petabytes and is growing at an accelerated rate.With the growing amout of HDF5 Earth Science data to analyze and process, scientists need to adopt big data technologies including new storage paradigms such as cloud and object storage. To run models and perform data analysis they also need to utilizied efficient and diverse ways to access data, from high-performance computing's (HPC) Message Passing Interface (MPI) I/O and deep memory hierarchies (DMH) to non-HPC frameworks such as Apache Hadoop, Spark, and Drill. The HDF Group continually works to enable usage of big data technologies in HDF software.

Knox, Larry↗
NASA NTRS2004

Role of HPC in Advancing Computational Aeroelasticity

On behalf of the High Performance Computing and Modernization Program (HPCMP) and NASA Advanced Supercomputing Division (NAS) a study is conducted to assess the role of supercomputers on computational aeroelasticity of aerospace vehicles. The study is mostly based on the responses to a web based questionnaire that was designed to capture the nuances of high performance computational aeroelasticity, particularly on parallel computers. A procedure is presented to assign a fidelity-complexity index to each application. Case studies based on major applications using HPCMP resources are presented.

Guruswamy, Guru P.↗
NASA NTRS2013

Virtualized Infiniband: Enabling HPC in the Cloud

Presentation describes virtualized infiniband and how it enables doing high performance computing level processing and file systems in a cloud environment. Generic benchmarks are included.

virtualization↗
NASA NTRS2000

Implementation of BT, SP, LU, and FT of NAS Parallel Benchmarks in Java

A number of Java features make it an attractive but a debatable choice for High Performance Computing. We have implemented benchmarks working on single structured grid BT,SP,LU and FT in Java. The performance and scalability of the Java code shows that a significant improvement in Java compiler technology and in Java thread implementation are necessary for Java to compete with Fortran in HPC applications.

Schultz, Matthew↗