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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Genome-Scale 13 C Fluxomics Modeling for Metabolic Engineering of Saccharomyces cerevisiae .

Synthetic biology is a rapidly developing field that pursues the application of engineering principles and development approaches to biological engineering. Synthetic biology is poised to change the way biology is practiced, and has important practical applications: for example, building genetically engineered organisms to produce biofuels, medicines, and other chemicals. Traditionally, synthetic biology has focused on manipulating a few genes (e.g., in a single pathway or genetic circuit), but its combination with systems biology holds the promise of creating new cellular architectures and constructing complex biological systems from the ground up. Enabling this merge of synthetic and systems biology will require greater predictive capability for modeling the behavior of cellular systems, and more comprehensive data sets for building and calibrating these models. The so-called "-omics" data sets can now be generated via high throughput techniques in the form of genomic, proteomic, transcriptomic, and metabolomic information on the engineered biological system. Of particular interest with respect to the engineering of microbes capable of producing biofuels and other chemicals economically and at scale are metabolomic datasets, and their insights into intracellular metabolic fluxes. Metabolic fluxes provide a rapid and easy to understand picture of how carbon and energy flow throughout the cell. Furthermore, we present a detailed guide to performing metabolic flux analysis and modeling using the open source JBEI Quantitative Metabolic Modeling (jQMM) library. This library allows the user to transform metabolomics data in the form of isotope labeling data from a 13 C labeling experiment into a determination of cellular fluxes that can be used to develop genetic engineering strategies for metabolic engineering.The jQMM library presents a complete toolbox for performing a range of different tasks of interest in metabolic engineering. Various different types of flux analysis and modeling can be performed such as flux balance analysis, 13 C metabolic flux analysis, and two-scale 13 C metabolic flux analysis (2S- 13 C MFA). 2S- 13 C MFA is a novel method that determines genome-scale fluxes without the need of every single carbon transition in the metabolic network. In addition to several other capabilities, the jQMM library can make model based predictions for how various genetic engineering strategies can be incorporated toward bioengineering goals: it can predict the effects of reaction knockouts on metabolism using both the MoMA and ROOM methodologies. In this chapter, we will illustrate the use of the jQMM library through a step-by-step demonstration of flux determination and knockout prediction in a complex eukaryotic model organism: Saccharomyces cerevisiae ( S. cerevisiae ). Included with this chapter is a digital Jupyter Notebook file that provides a computable appendix showing a self-contained example of jQMM usage, which can be changed to fit the user's specific needs. As an open source software project, users can modify and extend the code base to make improvements at will, allowing them to share their development work and contribute back to the jQMM modeling community.

-Omics data↗
DOE OSTI2025

The MCNP ® 6 code: A decade of progress

After several years of effort involved in merging the Los Alamos National Laboratory MCNP5 and MCNPX codes, in 2013 the first production release of version 6 of the Monte Carlo N-Particle ® , or MCNP ® , code MCNP6.1 was distributed publicly. Since then, three significant releases have been issued: MCNP6.1.1beta in 2014, MCNP6.2 in 2018, and MCNP6.3 in 2023. While each release always contains new features, code enhancements, and bug fixes, each version has had a different primary focus, ranging from improved calculational efficiency to new powerful utilities and tools, to software modernization of the code base. With all that has been learned over the first decade of the MCNP6 code, continuous progress is being made toward a modernized, general-purpose Monte Carlo radiation transport code that remains a trusted resource for the global community of practitioners. This paper describes these first 10+ years of the MCNP6 code and its continually improving data libraries, and gives some insight into how the next decade is expected to unfold.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

Chromosome-scale shotgun assembly using an in vitro method for long-range linkage

Long-range and highly accurate de novo assembly from short-read data is one of the most pressing challenges in genomics. Recently, it has been shown that read pairs generated by proximity ligation of DNA in chromatin of living tissue can address this problem, dramatically increasing the scaffold contiguity of assemblies. Here, we describe a simpler approach (“Chicago”) based on in vitro reconstituted chromatin. We generated two Chicago data sets with human DNA and developed a statistical model and a new software pipeline (“HiRise”) that can identify poor quality joins and produce accurate, long-range sequence scaffolds. We used these to construct a highly accurate de novo assembly and scaffolding of a human genome with scaffold N50 of 20 Mbp. We also demonstrated the utility of Chicago for improving existing assemblies by reassembling and scaffolding the genome of the American alligator. With a single library and one lane of Illumina HiSeq sequencing, we increased the scaffold N50 of the American alligator from 508 kbp to 10 Mbp.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Replicated Computational Results (RCR) Report for “Adaptive Precision Block-Jacobi for High Performance Preconditioning in the Ginkgo Linear Algebra Software”

The article by Flegar et al. titled “Adaptive Precision Block-Jacobi for High Performance Preconditioning in the Ginkgo Linear Algebra Software” presents a novel, practical implementation of an adaptive precision block-Jacobi preconditioner. Performance results using state-of-the-art GPU architectures for the block-Jacobi preconditioner generation and application demonstrate the practical usability of the method, compared to a traditional full-precision block-Jacobi preconditioner. A production-ready implementation is provided in the Ginkgo numerical linear algebra library. In this report, the Ginkgo library is reinstalled and performance results are generated to perform a comparison to the original results when using Ginkgo’s Conjugate Gradient solver with either the full or the adaptive precision block-Jacobi preconditioner for a suite of test problems on an NVIDIA GPU accelerator. After completing this process, the published results are deemed reproducible.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

High performance sparse multifrontal solvers on modern GPUs

Here, we have ported the numerical factorization and triangular solve phases of the sparse direct solver STRUMPACK to GPU. STRUMPACK implements sparse LU factorization using the multifrontal algorithm, which performs most of its operations in dense linear algebra operations on so-called frontal matrices of various sizes. Our GPU implementation off-loads these dense linear algebra operations, as well as the sparse scatter–gather operations between frontal matrices. For the larger frontal matrices, our GPU implementation relies on vendor libraries such as cuBLAS and cuSOLVER for NVIDIA GPUs and rocBLAS and rocSOLVER for AMD GPUs. For the smaller frontal matrices we developed custom CUDA and HIP kernels to reduce kernel launch overhead. Overall, high performance is achieved by identifying submatrix factorizations corresponding to sub-trees of the multifrontal assembly tree which fit entirely in GPU memory. The multi-GPU setting uses SLATE (Software for Linear Algebra Targeting Exascale) as a modern GPU-aware replacement for ScaLAPACK. On 4 nodes of SUMMIT the code runs ~10X faster when using all 24 V100 GPUs compared to when it only uses the 168 POWER9 cores. On 8 SUMMIT nodes, using 48 V100 GPUs, the sparse solver reaches over 50TFlop/s. Compared to SuperLU, on a single V100, for a set of 17 matrices our implementation is faster for all but one matrix, and is on average 5X (median 4X) faster

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

SU-F-I-49: Vendor-Independent, Model-Based Iterative Reconstruction On a Rotating Grid with Coordinate-Descent Optimization for CT Imaging Investigations

Purpose: Iterative reconstruction methods show promise for improving image quality and lowering the dose in helical CT. We aim to develop a novel model-based reconstruction method that offers potential for dose reduction with reasonable computation speed and storage requirements for vendor-independent reconstruction from clinical data on a normal desktop computer. Methods: In 2012, Xu proposed reconstructing on rotating slices to exploit helical symmetry and reduce the storage requirements for the CT system matrix. Inspired by this concept, we have developed a novel reconstruction method incorporating the stored-system-matrix approach together with iterative coordinate-descent (ICD) optimization. A penalized-least-squares objective function with a quadratic penalty term is solved analytically voxel-by-voxel, sequentially iterating along the axial direction first, followed by the transaxial direction. 8 in-plane (transaxial) neighbors are used for the ICD algorithm. The forward problem is modeled via a unique approach that combines the principle of Joseph’s method with trilinear B-spline interpolation to enable accurate reconstruction with low storage requirements. Iterations are accelerated with multi-CPU OpenMP libraries. For preliminary evaluations, we reconstructed (1) a simulated 3D ellipse phantom and (2) an ACR accreditation phantom dataset exported from a clinical scanner (Definition AS, Siemens Healthcare). Image quality was evaluated in the resolution module. Results: Image quality was excellent for the ellipse phantom. For the ACR phantom, image quality was comparable to clinical reconstructions and reconstructions using open-source FreeCT-wFBP software. Also, we did not observe any deleterious impact associated with the utilization of rotating slices. The system matrix storage requirement was only 4.5GB, and reconstruction time was 50 seconds per iteration. Conclusion: Our reconstruction method shows potential for furthering research in low-dose helical CT, in particular as part of our ongoing development of an acquisition/reconstruction pipeline for generating images under a wide range of conditions. Our algorithm will be made available open-source as “FreeCT-ICD”. NIH U01 CA181156; Disclosures (McNitt-Gray): Institutional research agreement, Siemens Healthcare; Past recipient, research grant support, Siemens Healthcare; Consultant, Toshiba America Medical Systems; Consultant, Samsung Electronics.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2018

Fast Linearized Coronagraph Optimizer (FALCO) I: A Software Toolbox for Rapid Coronagraphic Design and Wavefront Correction

The Fast Linearized Coronagraph Optimizer (FALCO) is an open-source toolbox of routines for coronagraphic focal plane wavefront correction. The goal of FALCO is to provide a free, modular framework for the simulation or testbed operation of several common types of coronagraphs. FALCO includes routines for pair-wise probing estimation of the complex electric field and Electric Field Conjugation (EFC) control, and we ask the community to contribute other wavefront correction algorithms. FALCO utilizes and builds upon PROPER, an established optical propagation library. The key innovation in FALCO is the rapid computation of the linearized response matrix for each deformable mirror (DM), which facilitates re-linearization after each control step for faster DM-integrated coronagraph design and wavefront correction experiments. FALCO is freely available as source code in MATLAB at github.com/ajeldorado/falco-matlab and will be available later this year in Python 3 at github.com/ajeldorado/falco-python.

Shaklan, Stuart B.↗
DOE OSTI2020

Bringing heterogeneity to the CMS software framework

The advent of computing resources with co-processors, for example Graphics Processing Units (GPU) or Field-Programmable Gate Arrays (FPGA), for use cases like the CMS High-Level Trigger (HLT) or data processing at leadership-class supercomputers imposes challenges for the current data processing frameworks. These challenges include developing a model for algorithms to offload their computations on the co-processors as well as keeping the traditional CPU busy doing other work. The CMS data processing framework, CMSSW, implements multithreading using the Intel Threading Building Blocks (TBB) library, that utilizes tasks as concurrent units of work. In this paper we will discuss a generic mechanism to interact effectively with non-CPU resources that has been implemented in CMSSW. In addition, configuring such a heterogeneous system is challenging. In CMSSW an application is configured with a configuration file written in the Python language. The algorithm types are part of the configuration. The challenge therefore is to unify the CPU and co-processor settings while allowing their implementations to be separate. We will explain how we solved these challenges while minimizing the necessary changes to the CMSSW framework. We will also discuss on a concrete example how algorithms would offload work to NVIDIA GPUs using directly the CUDA API.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Shotgun metagenome data of a defined mock community using Oxford Nanopore, PacBio and Illumina technologies

Metagenomic sequence data from defined mock communities is crucial for the assessment of sequencing platform performance and downstream analyses, including assembly, binning and taxonomic assignment. We report a comparison of shotgun metagenome sequencing and assembly metrics of a defined microbial mock community using the Oxford Nanopore Technologies (ONT) MinION, PacBio and Illumina sequencing platforms. Our synthetic microbial community BMock12 consists of 12 bacterial strains with genome sizes spanning 3.2-7.2 Mbp, 40-73% GC content, and 1.5-7.3% repeats. Size selection of both PacBio and ONT sequencing libraries prior to sequencing was essential to yield comparable relative abundances of organisms among all sequencing technologies. While the Illumina-based metagenome assembly yielded good coverage with few misassemblies, contiguity was greatly improved by both, Illumina + ONT and Illumina + PacBio hybrid assemblies but increased misassemblies, most notably in genomes with high sequence similarity to each other. Our resulting datasets allow evaluation and benchmarking of bioinformatics software on Illumina, PacBio and ONT platforms in parallel.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Replicated computational results (RCR) report for "BLIS: A framework for rapidly instantiating BLAS functionality"

“BLIS: A Framework for Rapidly Instantiating BLAS Functionality” includes single-platform BLIS performance results for both level-2 and level-3 operations that is competitive with OpenBLAS, ATLAS, and Intel MKL. A detailed description of the configuration used to generate the performance results was provided to the reviewer by the authors. All the software components used in the comparison were reinstalled and new performance results were generated and compared to the original results. After completing this process, the published results are deemed replicable by the reviewer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

A computational modeling framework for pre-clinical evaluation of cardiac mapping systems

There are a variety of difficulties in evaluating clinical cardiac mapping systems, most notably the inability to record the transmembrane potential throughout the entire heart during patient procedures which prevents the comparison to a relevant “gold standard”. Cardiac mapping systems are comprised of hardware and software elements including sophisticated mathematical algorithms, both of which continue to undergo rapid innovation. The purpose of this study is to develop a computational modeling framework to evaluate the performance of cardiac mapping systems. The framework enables rigorous evaluation of a mapping system’s ability to localize and characterize (i.e., focal or reentrant) arrhythmogenic sources in the heart. The main component of our tool is a library of computer simulations of various dynamic patterns throughout the entire heart in which the type and location of the arrhythmogenic sources are known. Our framework allows for performance evaluation for various electrode configurations, heart geometries, arrhythmias, and electrogram noise levels and involves blind comparison of mapping systems against a “silver standard” comprised of computer simulations in which the precise transmembrane potential patterns throughout the heart are known. A feasibility study was performed using simulations of patterns in the human left atria and three hypothetical virtual catheter electrode arrays. Activation times (AcT) and patterns (AcP) were computed for three virtual electrode arrays: two basket arrays with good and poor contact and one high-resolution grid with uniform spacing. The average root mean squared difference of AcTs of electrograms and those of the nearest endocardial action potential was less than 1 ms and therefore appears to be a poor performance metric. In an effort to standardize performance evaluation of mapping systems a novel performance metric is introduced based on the number of AcPs identified correctly and those considered spurious as well as misclassifications of arrhythmia type; spatial and temporal localization accuracy of correctly identified patterns was also quantified. This approach provides a rigorous quantitative analysis of cardiac mapping system performance. Proof of concept of this computational evaluation framework suggests that it could help safeguard that mapping systems perform as expected as well as provide estimates of system accuracy.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1994

Using PVM to host CLIPS in distributed environments

It is relatively easy to enhance CLIPS (C Language Integrated Production System) to support multiple expert systems running in a distributed environment with heterogeneous machines. The task is minimized by using the PVM (Parallel Virtual Machine) code from Oak Ridge Labs to provide the distributed utility. PVM is a library of C and FORTRAN subprograms that supports distributive computing on many different UNIX platforms. A PVM deamon is easily installed on each CPU that enters the virtual machine environment. Any user with rsh or rexec access to a machine can use the one PVM deamon to obtain a generous set of distributed facilities. The ready availability of both CLIPS and PVM makes the combination of software particularly attractive for budget conscious experimentation of heterogeneous distributive computing with multiple CLIPS executables. This paper presents a design that is sufficient to provide essential message passing functions in CLIPS and enable the full range of PVM facilities.

Myers, Leonard↗
NASA NTRS2003

Development and Operations of the Astrophysics Data System

The ADS was represented at the AAS meeting with 3 poster papers and a demonstration booth. We have setup a mirror site of the Vizier data base system at the CDS. functionality of the ADC at Goddard. This will replace the Preparations for the APS and LPSC meetings in March started. We will have demonstrations at both meetings. Preparations for the APS and LPSC meetings in March continued. We will have demonstrations at both meetings. The ADS was represented with a poster at the joint AGUEGU meeting in Nice, France. Discussions about the on-going collaboration between the ADS and the CDS in Strasbourg, France were held in Strasbourg. The ADS was invited to organize a session about the ADS and its mirror sites at the next United Nations Workshop on Basic Space Sciences in the Developing World. Efforts are under way to enter the tables of contents of all conference proceedings in the SA0 library into the ADS. This requires copying the tables of contents from all volumes in the library and have them typed in. This will greatly enhance the coverage of the literature in the ADS. We started the development of a search system for the full text of all scanned material in the ADS. This will eventually allow our users search capabilities that so far do not exist in any form. I order to enable the full text searching, we have purchased OCR software and are in the process of OCRing the scanned pages in the ADS. Efforts are in progress to handle the inclusion of data set identifiers in article manuscripts. The ADS will be the central system that will allow the journals to verify data set identifiers. The "master verifier" has been implemented in prototype form at the ADS. We started to include more journals in Geosciences/Geophysics in the ADS. The Royal astronomical Society has decided to archive their on-line journals in the ADS three years after publication. We have started to process these older on-line articles in order to archive them in the ADS. Our mirror site in Korea now has a full article mirror. We developed XML output capability in the ADS. This will make it easier to exchange data with other data systems. We started the development of new indexing software that will eventually reduce the indexing time for a database from days to hours or less. The ADS was represented at the IAU General Assembly with a poster. Discussions with the IAU management were held about extending the ADS IAU collaborations.

Murray, Stephen S.↗
NASA NTRS2012

Enhanced Graphics for Extended Scale Range

Enhanced Graphics for Extended Scale Range is a computer program for rendering fly-through views of scene models that include visible objects differing in size by large orders of magnitude. An example would be a scene showing a person in a park at night with the moon, stars, and galaxies in the background sky. Prior graphical computer programs exhibit arithmetic and other anomalies when rendering scenes containing objects that differ enormously in scale and distance from the viewer. The present program dynamically repartitions distance scales of objects in a scene during rendering to eliminate almost all such anomalies in a way compatible with implementation in other software and in hardware accelerators. By assigning depth ranges correspond ing to rendering precision requirements, either automatically or under program control, this program spaces out object scales to match the precision requirements of the rendering arithmetic. This action includes an intelligent partition of the depth buffer ranges to avoid known anomalies from this source. The program is written in C++, using OpenGL, GLUT, and GLUI standard libraries, and nVidia GEForce Vertex Shader extensions. The program has been shown to work on several computers running UNIX and Windows operating systems.

Hanson, Andrew J.↗
NASA NTRS2018

Software Development and Testing Support for the Avionics Systems Telemetry Tool Suite

The Customer Avionics Interface Development and Analysis (CAIDA) team helps to provide modeling and simulation software for the verification of the Launch Control System (LCS). With a new iteration of telemetry tools being developed, extensive work must be done to ensure features are implemented in an efficient manner. The authors worked to develop new functionalities in the telemetry tools, update documentation, and perform various tests on the CAIDA Advanced Telemetry Tool (CATT). This was accomplished with Python through built-in library frameworks. In addition, work needed to be performed to set up a training document for new engineers and interns joining the team in the future. The outcome of this internship was the completion of several new features, unit and functional tests on CATT, thorough documentation, and a developer’s guide to programming under CAIDA.

Negron-Martinez, Antonio Jose↗
NASA NTRS1994

MODIS Technical Report Series. Volume 4: MODIS data access user's guide: Scan cube format

The software described in this document provides I/O functions to be used with Moderate Resolution Spectroradiometer (MODIS) level 1 and 2 data, and could be easily extended to other data sources. This data is in a scan cube data format: a 3-dimensional ragged array containing multiple bands which have resolutions ranging from 250 to 1000 meters. The complexity of the data structure is handled internally by the library. The I/O calls allow the user to access any pixel in any band through 'C' structure syntax. The high MODIS data volume (approaching half a terabyte per day) has been a driving factor in the library design. To avoid recopying data for user access, all I/O is performed through dynamic 'C' pointer manipulation. This manual contains background material on MODIS, several coding examples of library usage, in-depth discussions of each function, reference 'man' type pages, and several appendices with details of the included files used to customize a user's data product for use with the library.

Kalb, Virginia L.↗
DOE OSTI2024

Light Output Fitting Software

Light output response of scintillators is crucial to the utilization of organic scintillators as effective tools in radiation detection and measurement. While the response is a continuous distribution, the light output corresponding to the maximum energy deposition is crucial in effectively understanding and simulating a detector. There are a variety of fits derived in literature that will vary for every detector material. The Light Output Response Fitter, or LORF Program is a python script designed to easily and quickly compute and plot fits for a variety of scintillator light output models. It includes a stopping power library constructed from SRIM including Organic Glass, EJ309, EJ301, Stilbene, EJ276, and their deuterated counterparts by default, with the ability for the user to add custom stopping power libraries. The user is also capable of importing the python package and utilizing its in-built functions as appropriate. Uses for this capability include plotting and computing a model with known parameters.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗