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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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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2010

Ultrascalable petaflop parallel supercomputer

A massively parallel supercomputer of petaOPS-scale includes node architectures based upon System-On-a-Chip technology, where each processing node comprises a single Application Specific Integrated Circuit (ASIC) having up to four processing elements. The ASIC nodes are interconnected by multiple independent networks that optimally maximize the throughput of packet communications between nodes with minimal latency. The multiple networks may include three high-speed networks for parallel algorithm message passing including a Torus, collective network, and a Global Asynchronous network that provides global barrier and notification functions. These multiple independent networks may be collaboratively or independently utilized according to the needs or phases of an algorithm for optimizing algorithm processing performance. The use of a DMA engine is provided to facilitate message passing among the nodes without the expenditure of processing resources at the node.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

An Evaluation of Molecular Dynamics Performance on the Hybrid Cray XK6 Supercomputer

For many years, the drive towards computational physics studies that match the size and time-scales of experiment has been fueled by increases in processor and interconnect performance that could be exploited with relatively little modification to existing codes. Engineering and electrical power constraints have disrupted this trend, requiring more drastic changes to both hardware and software solutions. Here, we present details of the Cray XK6 architecture that achieves increased performance with the use of GPU accelerators. We review software development efforts in the LAMMPS molecular dynamics package that have been implemented in order to utilize hybrid high performance computers. We present benchmark results for solid-state, biological, and mesoscopic systems and discuss some challenges for utilizing hybrid systems. We present some early work in improving application performance on the XK6 and performance results for the simulation of liquid copper nanostructures with the embedded atom method.

42 ENGINEERING↗
DOE OSTI2013

Multi-GPU Implementation of a 3D Finite Difference Time Domain Earthquake Code on Heterogeneous Supercomputers

We have developed a highly scalable 3D Finite Difference GPU code for use in earthquake engineering and disaster management through regional petascale earthquake simulations. This MPI-CUDA code is based on a widely-used wave propagation code called AWP-ODC and restructured for high throughput and efficiency on a heterogeneous computing architecture. We present an effective communication reduction technique for leveraging GPUs with minimal PCI-e overhead, and a novel overlapping method to fully hide data communication latency between GPUs. The optimization concept used in this work can be extended to general stencil computing on a structured grid. The benchmarks demonstrated sustained 100 TFlops in single precision for 49 billion mesh points using 952 GPUs on the NCCS Titan Phase 5 system, which is a 77-fold speedup compared to the CPU version of the code. This multi-GPU implementation has been validated and used for a large-scale verification wave propagation simulation of Mw5.4 Chino Hills earthquake using 128 GPUs.

58 GEOSCIENCES↗
DOE OSTI2026

pyRMG: A framework for high-throughput, large-cell DFT calculations on supercomputers

Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density functional theory (DFT) code’s grid-decomposition approach scales nearly linearly with the number of graphics processing units (GPUs), even for simulations exceeding thousands of atoms. This scalability makes RMG a compelling tool for high-throughput DFT studies of materials that would otherwise be bottlenecked in other codes (for example, by global fast Fourier transforms in plane-wave DFT). However, the limited workflow infrastructure for RMG has thus far constrained its adoption to a small user community. In this work, we present pyRMG, a Python package designed to streamline the setup and execution of RMG DFT calculations. Built on the pymatgen and ASE (Atomic Simulation Environment) computational materials science Python packages, pyRMG automates input generation and convergence checking, and it integrates with modern job schedulers (e.g., Flux) on leadership-class platforms such as Frontier and Perlmutter. Here, we demonstrate pyRMG for a high-throughput study of strain effects in 2D 2L-Bi 2 Se 3 /2L-NbSe 2 heterostructures, which offers chemical insights into this system and shows that RMG-based workflows can converge with limited user intervention.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Petascale supercomputing to accelerate the design of high-temperature alloys

Recent progress in high-performance computing and data informatics has opened up numerous opportunities to aid the design of advanced materials. Herein, we demonstrate a computational workflow that includes rapid population of high-fidelity materials datasets via petascale computing and subsequent analyses with modern data science techniques. We use a first-principles approach based on density functional theory to derive the segregation energies of 34 microalloying elements at the coherent and semi-coherent interfaces between the aluminium matrix and the θ '-Al 2 Cu precipitate, which requires several hundred supercell calculations. We also perform extensive correlation analyses to identify materials descriptors that affect the segregation behaviour of solutes at the interfaces. Finally, we show an example of leveraging machine learning techniques to predict segregation energies without performing computationally expensive physics-based simulations. As a result, the approach demonstrated in the present work can be applied to any high-temperature alloy system for which key materials data can be obtained using high-performance computing.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Analyzing diffuse scattering with supercomputers. Corrigendum

The study by Michels-Clark et al. (2013 [Michels-Clark, T. M., Lynch, V. E., Hoffmann, C. M., Hauser, J., Weber, T., Harrison, R. & Bürgi, H. B. (2013). J. Appl. Cryst. 46, 1616-1625.]) contains misleading errors which are corrected here. The numerical results reported in that paper and the conclusions given there are not affected and remain unchanged. The transition probabilities in Table 1 (rows 4, 5, 7, 8) and Fig. 2 (rows 1 and 2) of the original paper were different from those used in the numerical calculations. Corrected transition probabilities as used in the computations are given in Table 1 and Fig. 1 of this article. The Δ parameter in the stacking model expresses the preference for the fifth layer in a five-layer stack to be eclipsed with respect to the first layer. This statement corrects the original text on p. 1622, lines 4–7. In the original Fig. 2 the helicity of the layer stacks b L and b R in rows 3 and 4 had been given as opposite to those in rows 1, 2 and 5. Fig. 1 of this article shows rows 3 and 4 corrected to correspond to rows 1, 2 and 5.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Clock Agreement Among Parallel Supercomputer Nodes

This dataset presents measurements that quantify the clock synchronization time-agreement characteristics among several high performance computers including the current world's most powerful machine for open science, the U.S. Department of Energy's Titan machine sited at Oak Ridge National Laboratory. These ultra-fast machines derive much of their computational capability from extreme node counts (over 18000 nodes in the case of the Titan machine). Time-agreement is commonly utilized by parallel programming applications and tools, distributed programming application and tools, and system software. Our time-agreement measurements detail the degree of time variance between nodes and how that variance changes over time. The dataset includes empirical measurements and the accompanying spreadsheets.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2010

LDRD final report : a lightweight operating system for multi-core capability class supercomputers.

The two primary objectives of this LDRD project were to create a lightweight kernel (LWK) operating system(OS) designed to take maximum advantage of multi-core processors, and to leverage the virtualization capabilities in modern multi-core processors to create a more flexible and adaptable LWK environment. The most significant technical accomplishments of this project were the development of the Kitten lightweight kernel, the co-development of the SMARTMAP intra-node memory mapping technique, and the development and demonstration of a scalable virtualization environment for HPC. Each of these topics is presented in this report by the inclusion of a published or submitted research paper. The results of this project are being leveraged by several ongoing and new research projects.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2011

Using Supercomputers to Speed Execution of the CAISO/PLEXOS 33% RPS Study

The study's official title is 'ISO Study of Operational Requirements and Market Impacts at 33% Renewable Portfolio Standard (RPS).' The stated objectives are twofold: (1) identifying operational requirements and resource options to reliably operate the ISO-controlled grid under a 33% RPS in 2020; and (2) inform market, planning, and policy/regulatory decisions by the ISO, state agencies, market participants, and other stakeholders. The first of these objectives requires the hourly estimates of integration requirements, measured in terms of operational ramp, load following and regulation capacity and ramp rates, as well as additional capacity to resolve operational violations. It also involves consideration of other variables that affect the results, such as the impact of different mixes of renewable technologies, and the impact of forecasting error and variability. The second objective entails supporting the CPUC to identify long-term procurement planning needs, costs, and options, as well as informing other decisions made by the CPUC and state agencies. For the ISO itself this includes informing state-wide transmission planning needs for renewables up to a 33% RPS, and informing design of wholesale markets for energy and ancillary services to facilitate provision of integration capacities. The study is designed in two phases. The first (current) phase is focused on operational requirements and addressing these requirements with existing and new conventional fossil generation; for instance, gas turbines and/or combined cycle units. The second (planned) phase will address the same operational requirements with a combination of conventional fossil generation resources, new non-generation resources, and a renewable resource dispatch. There are seven different scenarios considered in the current phase: a 20% RPS reference case; four 33% RPS cases (a reference case, a high out-of-state case, a high distributed generation case, and a low load case); an alternative 27.5% RPS case; and an all-gas case (no new renewables after 2008). In addition, the CPUC is planning a new set of cases that will alter the anticipated sets of runs.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2016

Using Supercomputers to Probe the Early Universe

For decades physicists have been trying to decipher the first moments after the Big Bang. Using very large telescopes, for example, scientists scan the skies and look at how fast galaxies move. Satellites study the relic radiation left from the Big Bang, called the cosmic microwave background radiation. And finally, particle colliders, like the Large Hadron Collider at CERN, allow researchers to smash protons together and analyze the debris left behind by such collisions. Physicists at Los Alamos National Laboratory, however, are taking a different approach: they are using computers. In collaboration with colleagues at University of California San Diego, the Los Alamos researchers developed a computer code, called BURST, that can simulate conditions during the first few minutes of cosmological evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

An Evaluation of Molecular Dynamics Performance on the Hybrid Cray XK6 Supercomputer

For many years, the drive towards computational physics studies that match the size and time-scales of experiment has been fueled by increases in processor and interconnect performance that could be exploited with relatively little modification to existing codes. Engineering and electrical power constraints have disrupted this trend, requiring more drastic changes to both hardware and software solutions. Here, we present details of the Cray XK6 architecture that achieves increased performance with the use of GPU accelerators. We review software development efforts in the LAMMPS molecular dynamics package that have been implemented in order to utilize hybrid high performance computers. We present benchmark results for solid-state, biological, and mesoscopic systems and discuss some challenges for utilizing hybrid systems. We present some early work in improving application performance on the XK6 and performance results for the simulation of liquid copper nanostructures with the embedded atom method.

43 PARTICLE ACCELERATORS↗
DOE OSTI2012

What is Supercomputing? A Conversation with Kathy Yelick

In this highlight video, Jeff Miller, head of Public Affairs, sat down in conversation with Kathy Yelick, Associate Berkeley Lab Director, Computing Sciences, in the second of a series of "powerpoint-free" talks on July 18th 2012, at Berkeley Lab.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

NETL - Supercomputing: NETL Simulation Based Engineering User Center (SBEUC)

NETL's Simulation-Based Engineering User Center, or SBEUC, integrates one of the world's largest high-performance computers with an advanced visualization center. The SBEUC offers a collaborative environment among researchers at NETL sites and those working through the NETL-Regional University Alliance.

42 ENGINEERING↗
DOE OSTI2013

Supercomputing meets seismology in earthquake exhibit

When the California Academy of Sciences created the "Earthquake: Evidence of a Restless Planet" exhibit, they called on Lawrence Livermore to help combine seismic research with the latest data-driven visualization techniques. The outcome is a series of striking visualizations of earthquakes, tsunamis and tectonic plate evolution. Seismic-wave research is a core competency at Livermore. While most often associated with earthquakes, the research has many other applications of national interest, such as nuclear explosion monitoring, explosion forensics, energy exploration, and seismic acoustics. For the Academy effort, Livermore researchers simulated the San Andreas and Hayward fault events at high resolutions. Such calculations require significant computational resources. To simulate the 1906 earthquake, for instance, visualizing 125 seconds of ground motion required over 1 billion grid points, 10,000 time steps, and 7.5 hours of processor time on 2,048 cores of Livermore's Sierra machine.

58 GEOSCIENCES↗
DOE OSTI2016

Announcing Supercomputer Summit

Summit is the next leap in leadership-class computing systems for open science. With Summit we will be able to address, with greater complexity and higher fidelity, questions concerning who we are, our place on earth, and in our universe. Summit will deliver more than five times the computational performance of Titan’s 18,688 nodes, using only approximately 3,400 nodes when it arrives in 2017. Like Titan, Summit will have a hybrid architecture, and each node will contain multiple IBM POWER9 CPUs and NVIDIA Volta GPUs all connected together with NVIDIA’s high-speed NVLink. Each node will have over half a terabyte of coherent memory (high bandwidth memory + DDR4) addressable by all CPUs and GPUs plus 800GB of non-volatile RAM that can be used as a burst buffer or as extended memory. To provide a high rate of I/O throughput, the nodes will be connected in a non-blocking fat-tree using a dual-rail Mellanox EDR InfiniBand interconnect. Upon completion, Summit will allow researchers in all fields of science unprecedented access to solving some of the world’s most pressing challenges.

97 MATHEMATICS AND COMPUTING↗