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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
NASA NTRS2006

An Integrated Snow Radiance and Snow Physics Modeling Framework for Cold Land Surface Modeling

Recent developments in forward radiative transfer modeling and physical land surface modeling are converging to allow the assembly of an integrated snow/cold lands modeling framework for land surface modeling and data assimilation applications. The key elements of this framework include: a forward radiative transfer model (FRTM) for snow, a snowpack physical model, a land surface water/energy cycle model, and a data assimilation scheme. Together these form a flexible framework for self-consistent remote sensing and water/energy cycle studies. In this paper we will describe the elements and the integration plan. Each element of this framework is modular so the choice of element can be tailored to match the emphasis of a particular study. For example, within our framework, four choices of a FRTM are available to simulate the brightness temperature of snow: Two models are available to model the physical evolution of the snowpack and underlying soil, and two models are available to handle the water/energy balance at the land surface. Since the framework is modular, other models-physical or statistical--can be accommodated, too. All modules will operate within the framework of the Land Information System (LIS), a land surface modeling framework with data assimilation capabilities running on a parallel-node computing cluster at the NASA Goddard Space Flight Center. The advantages of such an integrated modular framework built on the LIS will be described through examples-e.g., studies to analyze snow field experiment observations, and simulations of future satellite missions for snow and cold land processes.

Kim, Edward J.↗
NASA NTRS2008

PyPele Rewritten To Use MPI

A computer program known as PyPele, originally written as a Pythonlanguage extension module of a C++ language program, has been rewritten in pure Python language. The original version of PyPele dispatches and coordinates parallel-processing tasks on cluster computers and provides a conceptual framework for spacecraft-mission- design and -analysis software tools to run in an embarrassingly parallel mode. The original version of PyPele uses SSH (Secure Shell a set of standards and an associated network protocol for establishing a secure channel between a local and a remote computer) to coordinate parallel processing. Instead of SSH, the present Python version of PyPele uses Message Passing Interface (MPI) [an unofficial de-facto standard language-independent application programming interface for message- passing on a parallel computer] while keeping the same user interface. The use of MPI instead of SSH and the preservation of the original PyPele user interface make it possible for parallel application programs written previously for the original version of PyPele to run on MPI-based cluster computers. As a result, engineers using the previously written application programs can take advantage of embarrassing parallelism without need to rewrite those programs.

Hockney, George↗
NASA NTRS2004

NASA Multidimensional Stirling Convertor Code Developed

A high-efficiency Stirling Radioisotope Generator (SRG) for use on potential NASA Space Science missions is being developed by the Department of Energy, Lockheed Martin, Stirling Technology Company, and the NASA Glenn Research Center. These missions may include providing spacecraft onboard electric power for deep space missions or power for unmanned Mars rovers. Glenn is also developing advanced technology for Stirling convertors, aimed at substantially improving the specific power and efficiency of the convertor and the overall power system. Performance and mass improvement goals have been established for second- and third-generation Stirling radioisotope power systems. Multiple efforts are underway to achieve these goals, both in house at Glenn and under various grants and contracts. These efforts include the development of a multidimensional Stirling computational fluid dynamics code, high-temperature materials, advanced controllers, an end-to-end system dynamics model, low-vibration techniques, advanced regenerators, and a lightweight convertor. Under a NASA grant, Cleveland State University (CSU) and its subcontractors, the University of Minnesota (UMN) and Gedeon Associates, have developed a twodimensional computer simulation of a CSUmod Stirling convertor. The CFD-ACE commercial software developed by CFD Research Corp. of Huntsville, Alabama, is being used. The CSUmod is a scaled version of the Stirling Technology Demonstrator Convertor (TDC), which was designed and fabricated by the Stirling Technology Company and is being tested by NASA. The schematic illustrates the structure of this model. Modeled are the fluid-flow and heat-transfer phenomena that occur in the expansion space, the heater, the regenerator, the cooler, the compression space, the surrounding walls, and the moving piston and displacer. In addition, the overall heat transfer, the indicated power, and the efficiency can be calculated. The CSUmod model is being converted to a two-dimensional model of the TDC at NASA Glenn. Validation of the multidimensional Stirling code is an important part of the grant effort. UMN has been generating data in an oscillating-flow test facility using two different test sections: a 90 turn and a cooler/regenerator/heater test section. CSU has created computational fluid dynamics models of both these test sections and has been making comparisons with the data, then improving their models to improve the agreement with the test data. CSU has also been using data available in the literature for code validation. UMN is now preparing to begin fabrication of a new 180 turn test section that will be more representative of certain portions of the Stirling engine geometry. Simulations to almost periodic steady state with the two-dimensional CSUmod model indicate that, to reach periodic steady state on a single 2-GHz desktop computer, 75 to 100 complete simulation cycles would be required and between 1 and 2 months of computer time. Therefore, Glenn has purchased the first 8 computers, of a 64-computer cluster, to be run in parallel to accelerate the simulation. On the basis of CFD Research Corp.'s experience with running the parallelized version of CFD-ACE on their clusters, we estimate that the complete 64-computer cluster will reduce simulation computing time by a factor of about 40. Plans are to continue development of these multidimensional Stirling codes and to use them to study the fluid-flow and heat-transfer phenomena that occur inside Stirling convertors. This is expected to lead to improved thermodynamic loss understanding, onedimensional design and performance codes, and engine performance.

Tew, Roy C.↗
NASA NTRS1992

The engine design engine. A clustered computer platform for the aerodynamic inverse design and analysis of a full engine

An application for parallel computation on a combined cluster of powerful workstations and supercomputers was developed. A Parallel Virtual Machine (PVM) is used as message passage language on a macro-tasking parallelization of the Aerodynamic Inverse Design and Analysis for a Full Engine computer code. The heterogeneous nature of the cluster is perfectly handled by the controlling host machine. Communication is established via Ethernet with the TCP/IP protocol over an open network. A reasonable overhead is imposed for internode communication, rendering an efficient utilization of the engaged processors. Perhaps one of the most interesting features of the system is its versatile nature, that permits the usage of the computational resources available that are experiencing less use at a given point in time.

Sanz, J.↗
NASA NTRS2001

Efficiency of parallel direct optimization

Tremendous progress has been made at the level of sequential computation in phylogenetics. However, little attention has been paid to parallel computation. Parallel computing is particularly suited to phylogenetics because of the many ways large computational problems can be broken into parts that can be analyzed concurrently. In this paper, we investigate the scaling factors and efficiency of random addition and tree refinement strategies using the direct optimization software, POY, on a small (10 slave processors) and a large (256 slave processors) cluster of networked PCs running LINUX. These algorithms were tested on several data sets composed of DNA and morphology ranging from 40 to 500 taxa. Various algorithms in POY show fundamentally different properties within and between clusters. All algorithms are efficient on the small cluster for the 40-taxon data set. On the large cluster, multibuilding exhibits excellent parallel efficiency, whereas parallel building is inefficient. These results are independent of data set size. Branch swapping in parallel shows excellent speed-up for 16 slave processors on the large cluster. However, there is no appreciable speed-up for branch swapping with the further addition of slave processors (>16). This result is independent of data set size. Ratcheting in parallel is efficient with the addition of up to 32 processors in the large cluster. This result is independent of data set size. c2001 The Willi Hennig Society.

NASA Discipline Evolutionary Biology↗
NASA NTRS1994

Computational strategies for three-dimensional flow simulations on distributed computer systems

An increasing amount of research activity in computational fluid dynamics has been devoted to the development of efficient algorithms for parallel computing systems. The increasing performance to price ratio of engineering workstations has led to research to development procedures for implementing a parallel computing system composed of distributed workstations. This thesis proposal outlines an ongoing research program to develop efficient strategies for performing three-dimensional flow analysis on distributed computing systems. The PVM parallel programming interface was used to modify an existing three-dimensional flow solver, the TEAM code developed by Lockheed for the Air Force, to function as a parallel flow solver on clusters of workstations. Steady flow solutions were generated for three different wing and body geometries to validate the code and evaluate code performance. The proposed research will extend the parallel code development to determine the most efficient strategies for unsteady flow simulations.

Weed, Richard Allen↗
DOE OSTI2019

Parallel Computing for Massive Dynamic Contingency Analysis

The first step towards running PSLF in a high-performance computing (HPC) environment was porting PSLF to the Linux operating system from the current shipping target of MS Windows. The target machine was the LLNL Quartz system which is a Linux cluster configured for large parallel jobs. It has 2,688 batch nodes with Dual Socket Intel E5-2695 v4 (Broadwell) CPUs with 18 cores each, with a total of 344,064 GB of memory, each node having 128 GB of memory. Nodes are connected with an Intel Omni-Path 100 GB/s interconnect. Quartz runs the Tri-Laboratory Operating System Software (TOSS) that includes Red Hat Enterprise Linux (RHEL) distribution used on the LLNL HPC machines.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1999

Climate Ocean Modeling on a Beowulf Class System

With the growing power and shrinking cost of personal computers, the availability of fast ethernet interconnections, and public domain software packages, it is now possible to combine them to build desktop parallel computers at a fraction of what it would cost to buy systems of comparable power from supercomputer companies.

Beowulf↗
DOE OSTI2019

Scaling and Quality of Modularity Optimization Methods for Graph Clustering

Real-world graphs exhibit structures known as “communities” or “clusters” consisting of a group of vertices with relatively high connectivity between them, as compared to the rest of the vertices in the network. Graph clustering or community detection is a fundamental graph operation used to analyze real-world graphs occurring in the areas of computational biology, cybersecurity, electrical grids, etc. Similar to other graph algorithms, owing to irregular memory accesses and inherently sequential nature, current algorithms for community detection are challenging to parallelize. However, in order to analyze large networks, it is important to develop scalable parallel implementations of graph clustering that are capable of exploiting the architectural features of modern supercomputers. In response to the 2019 Streaming Graph Challenge, we present quality and performance analysis of our distributed- memory community detection using Vite, which is our distributed memory implementation of the popular Louvain method, on the ALCF Theta supercomputer. Clustering methods such as Louvain that rely on modularity maximization are known to suffer from the resolution limit problem, preventing identification of clusters of certain sizes. Hence, we also include quality analysis of our shared-memory implementation of the Fast-tracking Resistance method, in comparison with Louvain on the challenge datasets. Furthermore, we introduce an edge-balanced graph distribution for our distributed memory implementation, that significantly reduces communication, offering up to 80% improvement in the overall execution time. In addition to performance/quality analysis, we also include details on the power/energy consumption, and memory traffic of the distributed-memory clustering implementation using real-world graphs with over a billion edges.

Ghosh, Sayan↗
DOE OSTI2022

Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations

The high computational scaling with the basis set size and the number of correlated electrons is a bottleneck limiting applications of coupled cluster algorithms, in particular for calculations based on two- or four-component relativistic Hamiltonians, which often employ uncontracted basis sets. This problem may be alleviated by replacing canonical Hartree–Fock virtual orbitals by natural orbitals (NOs). Here, in this paper, we describe the implementation of a module for generating NOs for correlated wavefunctions and, in particular, second order Møller–Plesset perturbation frozen natural orbitals (MP2FNOs) as a component of our novel implementation of relativistic coupled cluster theory for massively parallel architectures [Pototschnig et al. J. Chem. Theory Comput. 17, 5509, (2021)]. Our implementation can manipulate complex or quaternion density matrices, thus allowing for the generation of both Kramers-restricted and Kramers-unrestricted MP2FNOs. Furthermore, NOs are re-expressed in the parent atomic orbital (AO) basis, allowing for generating coupled cluster singles and doubles NOs in the AO basis for further analysis. By investigating the truncation errors of MP2FNOs for both the correlation energy and molecular properties—electric field gradients at the nuclei, electric dipole and quadrupole moments for hydrogen halides HX (X = F–Ts), and parity-violating energy differences for H 2 Z 2 (Z = O–Se)—we find MP2FNOs accelerate the convergence of the correlation energy in a roughly uniform manner across the Periodic Table. It is possible to obtain reliable estimates for both energies and the molecular properties considered with virtual molecular orbital spaces truncated to about half the size of the full spaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Profiling the BLAST bioinformatics application for load balancing on high-performance computing clusters

Abstract Background The Basic Local Alignment Search Tool (BLAST) is a suite of commonly used algorithms for identifying matches between biological sequences. The user supplies a database file and query file of sequences for BLAST to find identical sequences between the two. The typical millions of database and query sequences make BLAST computationally challenging but also well suited for parallelization on high-performance computing clusters. The efficacy of parallelization depends on the data partitioning, where the optimal data partitioning relies on an accurate performance model. In previous studies, a BLAST job was sped up by 27 times by partitioning the database and query among thousands of processor nodes. However, the optimality of the partitioning method was not studied. Unlike BLAST performance models proposed in the literature that usually have problem size and hardware configuration as the only variables, the execution time of a BLAST job is a function of database size, query size, and hardware capability. In this work, the nucleotide BLAST application BLASTN was profiled using three methods: shell-level profiling with the Unix “time” command, code-level profiling with the built-in “profiler” module, and system-level profiling with the Unix “gprof” program. The runtimes were measured for six node types, using six different database files and 15 query files, on a heterogeneous HPC cluster with 500+ nodes. The empirical measurement data were fitted with quadratic functions to develop performance models that were used to guide the data parallelization for BLASTN jobs. Results Profiling results showed that BLASTN contains more than 34,500 different functions, but a single function, RunMTBySplitDB, takes 99.12% of the total runtime. Among its 53 child functions, five core functions were identified to make up 92.12% of the overall BLASTN runtime. Based on the performance models, static load balancing algorithms can be applied to the BLASTN input data to minimize the runtime of the longest job on an HPC cluster. Four test cases being run on homogeneous and heterogeneous clusters were tested. Experiment results showed that the runtime can be reduced by 81% on a homogeneous cluster and by 20% on a heterogeneous cluster by re-distributing the workload. Discussion Optimal data partitioning can improve BLASTN’s overall runtime 5.4-fold in comparison with dividing the database and query into the same number of fragments. The proposed methodology can be used in the other applications in the BLAST+ suite or any other application as long as source code is available.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2010

The Software Correlator of the Chinese VLBI Network

The software correlator of the Chinese VLBI Network (CVN) has played an irreplaceable role in the CVN routine data processing, e.g., in the Chinese lunar exploration project. This correlator will be upgraded to process geodetic and astronomical observation data. In the future, with several new stations joining the network, CVN will carry out crustal movement observations, quick UT1 measurements, astrophysical observations, and deep space exploration activities. For the geodetic or astronomical observations, we need a wide-band 10-station correlator. For spacecraft tracking, a realtime and highly reliable correlator is essential. To meet the scientific and navigation requirements of CVN, two parallel software correlators in the multiprocessor environments are under development. A high speed, 10-station prototype correlator using the mixed Pthreads and MPI (Massage Passing Interface) parallel algorithm on a computer cluster platform is being developed. Another real-time software correlator for spacecraft tracking adopts the thread-parallel technology, and it runs on the SMP (Symmetric Multiple Processor) servers. Both correlators have the characteristic of flexible structure and scalability.

Zheng, Weimin↗
DOE OSTI2024

Real‐time XFEL data analysis at SLAC and NERSC: A trial run of nascent exascale experimental data analysis

X‐ray scattering experiments using free electron lasers (XFELs) are a powerful tool to determine the molecular structure and function of unknown samples (such as COVID‐19 viral proteins). XFEL experiments are a challenge to computing in two ways: (i) due to the high cost of running XFELs, a fast turnaround time from data acquisition to data analysis is essential to make informed decisions on experimental protocols; (ii) data‐collection rates are growing exponentially, requiring new scalable algorithms. Here we report our experiences analyzing data from two experiments at the Linac Coherent Light Source (LCLS) during September 2020. Raw data were analyzed on NERSC's Cori XC40 system, using the Superfacility paradigm: our workflow automatically moves raw data between LCLS and NERSC, where it is analyzed using the software package CCTBX. We achieved real time data analysis with a turnaround time from data acquisition to full molecular reconstruction in as little as 10 min—sufficient time for the experiment's operators to make informed decisions. By hosting the data analysis on Cori, and by automating LCLS‐NERSC interoperability, we achieved a data analysis rate which matches the data acquisition rate. Completing data analysis within 10 min is a first for XFEL experiments and an important milestone if we are to keep up with data‐collection trends.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Progressive Hedging Decomposition for Solutions of Large-Scale Process Family Design Problems

Rapid, wide-scale deployment of green process systems, such as carbon capture or water desalination systems, is essential for combatting climate change. Methods relying on traditional design or modularity fail to capture the benefits of both economies of numbers and economies of scale. We have proposed process family design, which designs a family of processes simultaneously exploiting opportunities for common elements. In previous work, we explored different optimization formulations to solve this problem. In this work, we develop a decomposition approach to tackle larger problems efficiently. We solve a water desalination case study, which is too large to solve within a reasonable timeframe with the discretization formulation. We exploit the block angular structure of the discretization problem to decompose and solve using Progressive Hedging (PH). We use the open-source Python package mpi-sppy to execute PH which allows us to leverage parallelization and a HPC cluster to further improve solution time.

Stinchfield, Georgia↗
DOE OSTI2019

Cataloging the visible universe through Bayesian inference in Julia at petascale

A key task in astronomy is to locate astronomical objects in images and to characterize them according to physical parameters such as brightness, color, and morphology. This task, known as cataloging, is challenging for several reasons: many astronomical objects are much dimmer than the sky background, labeled data is generally unavailable, overlapping astronomical objects must be resolved collectively, and the datasets are enormous – terabytes now, petabytes soon. In this work, we infer an astronomical catalog from 55 TB of imaging data using Celeste, a Bayesian variational inference code written entirely in the high-productivity programming language Julia. Using over 1.3 million threads on 650,000 Intel Xeon Phi cores of the Cori Phase II supercomputer, Celeste achieves a peak rate of 1.54 DP PFLOP/s. Celeste is able to jointly optimize parameters for 188 M stars and galaxies, loading and processing 178 TB across 8192 nodes in 14.6 min. To achieve this, Celeste exploits parallelism at multiple levels (cluster, node, and thread) and accelerates I/O through Cori’s burst buffer. Julia’s native performance enables Celeste to employ high-level constructs without resorting to hand-written or generated low-level code (C/C++/Fortran) while still achieving petascale performance.

Regier, Jeffrey↗