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CASC Newsletter Highlights Open Source Projects

November 21, 2022 (story)

LLNL’s Center for Applied Scientific Computing (CASC) has published a new issue of its external newsletter. Included in the issue articles featuring open source software projects:

Charliecloud 0.30 Released

November 18, 2022 (release)

LANL led with LLNL contributors, Charliecloud provides user-defined software stacks for HPC centers. It uses Linux user namespaces to run containers with no privileged operations or daemons and minimal configuration changes on center resources. Version 0.30 includes build cache performance improvements and many changes to ch-image.

Learn more:

HPCwire Award for Applying Cognitive Simulation to Inertial Confinement Fusion

November 17, 2022 (story)

The high-performance computing publication HPCwire announced LLNL as the winner of its Editor’s Choice award for Best Use of HPC in Energy for applying cognitive simulation (CogSim) methods to inertial confinement fusion (ICF) research. The award recognizes the team for progress in their machine learning-based approach to modeling ICF experiments performed at the National Ignition Facility (NIF) and elsewhere, which has led to the creation of faster and more accurate models of ICF implosions. The CogSim work addresses the need for better models that can fully utilize available datasets, can accurately estimate uncertainty, and can improve with additional data. Much of the CogSim work has been done on HPC machines including Sierra, Lassen, and Corona, using the open source projects Merlin, a custom deep-learning workflow tool, and the Livermore Big Artificial Neural Network toolkit (LBANN), a deep-learning training framework optimized for HPC.

Recap of MFEM's Second Community Workshop

November 16, 2022 (event-report) (multimedia)

The MFEM team hosted the second annual MFEM Community Workshop on October 25, 2025. The goal of the workshop was to foster collaboration among all MFEM users and developers, share the latest MFEM features with the broader community, deepen application engagements, and solicit feedback to guide future development directions for the project. If you missed the workshop, check out these resources: 2022 agenda (with speakers’ slides linked as PDFs) and news article. Videos of the talks are in production and will be posted soon.

SC22 Twitter Space: Open Source for HPC

November 15, 2022 (event-report) (multimedia)

The @Livermore_Comp account hosted a Twitter Space during the 34th annual Supercomputing Conference (SC22) on November 15. LLNL’s Meg Epperly moderated a panel featuring Elsa Gonsiorowski (SCR and other projects), Greg Becker (Spack), and David Gardner (SUNDIALS). The panel discussed answered questions about why open source software is important for HPC centers, who benefits from using and contributing to it, and why LLNL actively develops and nurtures open source software. Listen to the recording.

Spack 0.19.0 Released

November 11, 2022 (release)

Spack is a flexible, configurable, Python-based, and open-source HPC package manager. Spack automates the installation and fine-tuning of simulations and libraries, operating on a wide variety of HPC platforms and enabling users to build many code configurations. Version 0.19.0 includes:

Learn more:

Optimizing Workflow with Flux

November 10, 2022 (story)

The latest issue of LLNL’s Science & Technology Review magazine showcases the R&D 100 award–winning Flux software framework. Honored with a 2021 R&D 100 Award, Flux is a scalable, flexible next-generation workload management framework that meets this need—maximizing resource utilization while allowing scientific applications and workflows to run faster and more efficiently. Developed in collaboration with university partners, Flux also enables new resource types, schedulers, and services to be deployed at data centers as they continue to evolve.

Spack: Sustaining the HPC Software Ecosystem

November 09, 2022 (event-report) (multimedia)

Todd Gamblin, an LLNL Distinguished Member of Technical Staff, gave a presentation on November 9 for the Dell Technologies HPC Community. His talk, “Sustaining the HPC Software Ecosystem,” described how HPC software can be managed more easily for all customers and users with Spack and included an overview of recent developments in the Spack community such as a partnership with AWS to provide infrastructure for a worldwide binary cache, a recent machine learning special interest group within Spack, and work to handle the complexities of installing software for GPUs. Slides can be downloaded, and a recording is available with free registration.

SUNDIALS Wins 2023 SIAM/ACM Prize in Computational Science and Engineering

November 07, 2022 (story)

The Society for Industrial and Applied Mathematics (SIAM) and Association for Computing Machinery (ACM) announced that they have awarded the 2023 SIAM/ACM Prize in Computational Science and Engineering to the team behind the LLNL-developed SUNDIALS software suite. The prestigious award is handed out every two years and recognizes outstanding contributions to the development and use of mathematical and computational tools and methods for the solution of science and engineering problems. It is one of SIAM’s most significant awards and will be presented to the team at the 2023 SIAM Conference on Computational Science and Engineering in Amsterdam next February. Because of its ease, flexibility and extensive documentation, SUNDIALS has become internationally recognized as one of the most effective and efficient time integration libraries. It is widely used by government laboratories and in academic institutions and industry, leading to advances in a variety of applications including fusion device modeling, watershed modeling, and reacting flow simulations.

Team members are Distinguished Member of the Technical Staff Carol Woodward, computational scientists Cody Balos and David Gardner, senior scientist Peter Brown, LLNL guest scholar and retiree Alan Hindmarsh, former LLNL postdoc Daniel Reynolds, and former LLNL scientist Radu Serban. Read more about the award at LLNL News and the SUNDIALS: SUite of Nonlinear and DIfferential/ALgebraic Equation Solvers at LLNL Computing.

Flux 0.45.0 Released

November 01, 2022 (release)

Flux is a flexible framework for resource management consisting of a suite of projects, tools, and libraries which may be used to build site-custom resource managers for HPC centers. This version includes new functionality for job-list, broker, and other functions, along with updates to the test suite and CI.

Learn more:

RAJA 2022.10.0 Released

October 28, 2022 (release)

RAJA is a software abstraction framework that systematically encapsulates platform-specific code to enable applications to be portable across diverse hardware architectures without major source code disruption. This release includes:

Learn more:

Umpire 2022.10.0 Released

October 27, 2022 (release)

Umpire is a resource management library that allows the discovery, provision, and management of memory on next-generation architectures. This release adds new HIP Advise operations, methods, event tracking, and UMAP allocation resource.

Learn more:

MFEM 4.5 Released

October 24, 2022 (release)

MFEM is a lightweight, general, scalable C++ library for finite element methods. It enables high-performance scalable finite element discretization research and application development on a wide variety of platforms, from laptops to supercomputers. The v4.5 release includes:

Learn more:

SUNDIALS 6.4.0 Released

October 21, 2022 (release)

SUNDIALS is a SUite of Nonlinear and DIfferential/ALgebraic equation Solvers. This minor release adds:

Learn more:

Todd Gamblin Enables Developers

October 19, 2022 (profile)

As the creator of Spack, Todd Gamblin states, “Open source tools developed at LLNL enable people around the world to use HPC resources more effectively and to do better science.” In turn, these tools provide a framework for an entire community to maintain software needed by LLNL and its programs—for instance, LLNL could never maintain Spack’s thousands of software packages alone, and it benefits from the work of Spack’s enthusiastic contributors. Ultimately, he notes, “Sustaining open source communities is about finding leverage. It’s worthwhile for LLNL to put in the effort to build and maintain something like Spack if it incites a community of thousands to work together for the benefit of all.” In 2022 Gamblin was promoted to Distinguished Member of Technical Staff, LLNL’s highest technical job classification level. Read more about his recent work.

Celebrate Exascale Day 2022

October 18, 2022 (event) (multimedia)

The Exascale Computing Project (ECP) celebrates a new era of scientific discovery with Exascale Day on October 18, or “10^18” to represent the exascale threshold of floating-point operations per second. The event runs all week and provides multimedia and articles that educate explain the impact areas of exascale computing from the Department of Energy national laboratories (including LLNL), HPC manufacturers, and universities and industrial organizations. Much of the ECP’s software stack is open source.

New Repo: MDAS

October 14, 2022 (new-repo)

The MSU Disentanglement Analysis Software (MDAS) is used to disentangle the forced and unforced components of tropospheric temperature change over the satellite era (after 1979) using maps of surface temperature change as a predictor. Input data is available via Zenodo (doi: 10.5281/zenodo.7199961). An accompanying publication is forthcoming from the Proceedings of the National Academy of Sciences.

GIDIplus 3.25 Released

October 14, 2022 (release)

GIDIplus is a suite of C++ libraries for accessing nuclear data from the Generalized Nuclear Database Structure (GNDS). The latest version includes full GNDS-2.0 support, a new RISI module for reading .ris files, and more.

Learn more:

MuyGPyS 0.6.0 Released

October 12, 2022 (release)

MuyGPyS is a Gaussian process estimation method that affords fast hyperparameter optimization by way of performing leave-one-out cross-validation. The latest release introduces support for distributed memory processing using MPI and now supports three distinction implementations of all of the math functions.

Learn more:

New Project to Improve Differentiation of Extreme-Scale Science Applications

October 10, 2022 (event-report)

Under a recently funded project, researchers at LLNL and the Massachusetts Institute of Technology (MIT) will address the challenge of efficiently differentiating large-scale applications for the Department of Energy by building on advances in LLNL’s MFEM finite element library and MIT’s Enzyme AD tool. The team’s project will address the challenge of efficiently differentiating large-scale DOE applications—predicting how adjustments in design parameters will impact the output of a code. Knowledge of optimal outputs is increasingly needed for complex simulation codes to be used for design optimization, machine learning, uncertainty quantification and sensitivity analysis, among other applications. While automatic differentiation (AD) has made the differentiation process easier, traditional AD tools require significant changes that are not feasible for many existing large-scale DOE applications. Read more about the project at LLNL News.

New Repo: Rollerball

October 06, 2022 (new-repo)

The Rollerball Notepad++ Plugin repo contains code for a benignware (pseudo malware) plugin for the Notepad++ editor based on this plugin template. The plugin purports to be an AutoSave feature, but in fact it exfiltrates file content based on keywords to a webserver that you specify. This code was designed as a way to test detection capabilities.

Flux 0.44.0 Released

October 05, 2022 (release)

Flux is a flexible framework for resource management consisting of a suite of projects, tools, and libraries which may be used to build site-custom resource managers for HPC centers. This version includes enhancements to inject functionality, the queue state, flux-jobs, and more.

Learn more:

BLT 0.5.2 Released

October 05, 2022 (release)

BLT (Building, Linking, and Testing) is a streamlined CMake build system foundation for developing HPC software. BLT makes it easy to get up and running on a wide range of HPC compilers, operating systems, and technologies. This release includes a new macro and variable.

Learn more:

LLNL Heads to SC22

October 03, 2022 (event)

The 34th annual Supercomputing Conference (SC22) will be held in Dallas throughout November 13–18.

Twitter accounts to follow: @Livermore_Comp, @LLNL_OpenSource, @NatLabsHPC, @Livermore_Lab.

Check out LLNL’s full lineup of events. All initial broadcast times are listed in Central Standard Time.

HiOp 0.7.0 Released

October 01, 2022 (release)

HiOp is an optimization solver for solving certain mathematical optimization problems expressed as nonlinear programming problems. This lightweight HPC solver leverages application’s existing data parallelism to parallelize the optimization iterations by using specialized linear algebra kernels. This version includes a Fortran interface and examples, implementation of CUDA CSR matrices, and improved robustness and performance of the mixed dense-sparse solver.

Learn more:

VisIt 3.3.1 Released

September 30, 2022 (release)

VisIt is an open source, interactive, scalable, visualization, animation, and analysis tool. Version 3.3.1 includes:

Learn more:

ExaCA 1.1 Released

September 29, 2022 (release)

ExaCA is a cellular automata (CA) code for grain growth under additive manufacturing conditions by ExaAM within the Exascale Computing Project. This release adds options to include remelting and to control the density of grains.

Learn more:

New Repo: ATD

September 23, 2022 (new-repo)

The Assured Timing Detector (ATD) software provides an implementation in C++ of an adaptable, model-based system for monitoring a timing signal for anomalies versus a reference time source ensemble. This system is designed to be model-based, adaptive, and customizable. A companion status display software package, ATD-SD, is also available for use with this software.

Variorum 0.6.0 Released

September 15, 2022 (release)

Variorum is a platform-agnostic library exposing monitor and control interfaces for several features in hardware architectures. Its general interfaces provide privileged functionality for monitoring and controlling various hardware-level features of multiple hardware architectures. The latest release includes support for new architectures, new Python wrappers, API updates, and more.

Learn more:

New Repo: Skywing

September 09, 2022 (new-repo)

Skywing is a high-reliability, real-time, decentralized platform for collaborative autonomy–focused applications. The repo includes installation instructions, examples, and a tutorial; some dependencies are managed as git submodules.

Celebrating 10 Years of Hackathons

September 07, 2022 (event-report)

After 10 years and 33 hackathons, nothing can stop this beloved tradition. “Hackathons are wildly popular not just because they allow employees to try new things and develop new skills, but also because they are so much fun!” says Computing’s associate director Bruce Hendrickson. Read an article about this milestone, and check out the LLNL Flickr album of hackathon photos throughout the years.

Flux 0.43.0 Released

September 06, 2022 (release)

Flux is a flexible framework for resource management consisting of a suite of projects, tools, and libraries which may be used to build site-custom resource managers for HPC centers. This version includes new options to flux-jobs(1) and flux-mini(1), show detailed job state in flux-jobs(1) output, automatic KVS garbage collection, and more.

Learn more:

Camp 2022.03.2 Released

September 03, 2022 (release)

CAMP collects a variety of macros and metaprogramming facilities for C++ projects. This release catches CAMP up to the version nomenclature for the RAJA Portability Suite, which has changed format to indicate year, month, and patch number. New features include support for CTAD and structured bindings as well as fixes for exported target issues.

Learn more:

Dev Day Returns for the Sixth Year

September 02, 2022 (event-report)

Held in a hybrid format for the first time, LLNL’s Developer Day 2022 convened more than 70 people for an agenda of lightning talks, a town hall discussion, and guest speakers. Dev Day provides different ways for the audience to learn about and engage in topics of interest to the developer community—such as lightning talks about small projects, summaries of literature, deep dives into project planning and implementation, discussions of career opportunities and challenges, and networking and brainstorming sessions—and the format varies every year. This year’s event spotlighted guest speakers who explained the impact of unique software projects on their organizations. For instance, Miranda Mundt, a research software engineer at Sandia National Laboratories, described her team’s tiered approach to software quality practices, while Dr. Arun Viswanathan from NASA’s Jet Propulsion Laboratory presented work that keeps space missions resilient from cyber threats.

Sandia Leverages LLNL's Open Source Software for New Website

August 31, 2022 (meta) (story)

A Sandia software development team has launched a new website based on one of LLNL’s open-source projects. The new software.sandia.gov website (repository: github.com/sandialabs/sandialabs.github.io) serves as a portal into Sandia’s GitHub repositories, providing more than a dozen browsable categories alongside data visualizations of GitHub data—repository relationships, commit and pull request activity, common licenses, and more. Forked from this very website (repository: github.com/LLNL/llnl.github.io), Sandia’s site is also built on a Jekyll template and served via GitHub pages. Read more about the implementation process and the ways the two websites vary.

LLNL ATDM Addresses Software Infrastructure Needs for Multiple Communities

August 30, 2022 (story)

The Advanced Technology Development and Mitigation (ATDM) program within the Exascale Computing Project (ECP) shows that the best way to support the mission is through open collaboration and a sustainable software infrastructure. Although ATDM primarily supports NNSA’s traditionally closed mission of national security, LLNL’s ATDM Software Technology (ST) project contributes key open source components of a full-featured, integrated, and maintainable software stack for exascale systems that will impact both the ECP and the broader HPC community. A new article on the ECP website describes the project’s goals and technical focus areas in an interview with Livermore Computing division leader Becky Springmeyer and ATDM ST deputy lead Todd Gamblin.

Materials Available from RADIUSS AWS Tutorials

August 29, 2022 (event-report) (multimedia)

This summer, LLNL’s RADIUSS team conducted a series of tutorials in collaboration with Amazon Web Services (AWS), demonstrating how to use several GPU-ready projects in the cloud and on premises. The tutorials were open to everyone and held every week throughout August. Participants followed along on their own AWS EC2 instance (provided). No previous was experience necessary. Materials are accessible on the RADIUSS website.

UnifyFS 1.0 Released

August 25, 2022 (release)

UnifyFS is a user-level burst buffer file system under active development. The repo supports scalable and efficient aggregation of I/O bandwidth from burst buffers while having the same lifecycle as a batch-submitted job. This major release includes improved file staging, updated example programs, new unit tests and CI tests, a client API for I/O middleware libraries, and more.

Learn more:

ECP Annual Meeting Videos Now Available

August 24, 2022 (event-report) (multimedia)

The Exascale Computing Project, a joint effort between the DOE Office of Science and NNSA, brings together several national laboratories to address many hardware, software, and application challenges inherent in the organizations’ scientific and national security missions. The ECP’s annual meeting was held this year on May 2–6. Each day’s sessions are available in a dedicated YouTube playlist. Individual sessions highlighted below feature LLNL staff and open source projects.

Conduit 0.8.4 Released

August 23, 2022 (release)

Conduit provides an intuitive model for describing hierarchical scientific data in C++, C, Fortran, and Python. It is used for data coupling between packages in-core, serialization, and I/O tasks. The latest release adds several methods, updates to mesh blueprint functionality, and more.

Learn more:

Hatchet 2022.2.0 Released

August 19, 2022 (release)

Hatchet is a Python-based library that allows Pandas dataframes to be indexed by structured tree and graph data. This release resolves issues with package install, modifies graphframe copy/deepcopy, and more.

Learn more:

CEED's Sixth Annual Meeting Held in August

August 11, 2022 (event-report)

As part of the Exascale Computing Project (ECP), the Center for Efficient Exascale Discretizations (CEED) is a research partnership between two U.S. Department of Energy laboratories and five universities. LLNL leads the Center. All of CEED’s software is open source.

CEED held its sixth annual meeting (CEED6AM) on August 9-11 in a hybrid format: in-person at the Siebel Center for Computer Science on the University of Illinois Urbana-Champaign campus in Urbana and virtually using ECP Zoom for videoconferencing and Slack for side discussions. Learn more about the agenda on the CEED6AM event website.

HPC Tech Shorts Features Greg Becker and Spack

August 08, 2022 (multimedia) (story)

Spack has already been removing the ugly work from building HPC codes, but with the announcement of the Spack Binary Cache—which is hosted on AWS—build and deploy times for these complicated applications will drop by 95% or more in most cases. Spack core developer Greg Becker spoke with HPC Tech Shorts to explain how it works and discuss what’s behind it. The video “Get your HPC codes installed and running in minutes using Spack’s Binary Cache” runs 15:11.

New Repo: GridDS

August 02, 2022 (new-repo)

As the number of smart meters and the demand for energy is expected to increase by 50% by 2050, so will the amount of data those smart meters produce. While energy standards have enabled large-scale data collection and storage, maximizing this data to mitigate costs and consumer demand has been an ongoing focus of energy research. GridDS is an open source data science toolkit for power and data engineers that will provide an integrated energy data storage and augmentation infrastructure, as well as a flexible and comprehensive set of state-of-the-art machine learning models. By providing an integrative software platform to train and validate machine learning models, GridDS will help improve the efficiency of distributed energy resources, such as smart meters, batteries and solar photovoltaic units. GridDS also is designed to leverage advanced metering infrastructure, outage management systems data, supervisory control data acquisition, and geographic information systems to forecast energy demands and detect incipient grid failures. Read more about GridDS at LLNL News.

GEOSX Simulates Carbon Dioxide Storage

August 02, 2022 (story)

GEOSX and its predecessor, GEOS, were developed from the ground up with the help of experts from across LLNL, combining a range of disciplines including engineering, seismology, hydrology, computational geoscience, and oil- and gas-industry expertise to build a tool that can take advantage of advanced computing platforms. A Research Highlight article in the latest issue of Science & Technology Review describes how GEOSX will improve the management and security of geological repositories and support planning for the widespread implementation of CO2 storage at an industrial scale by simulating how fluids flow and rocks break deep underground. Read “GEOSX Simulates Carbon Dioxide Storage” on the S&TR website.

New Repo: PDBspheres

July 29, 2022 (new-repo)

PDBspheres is a structure-based method for finding and evaluating structural similarities in protein regions relevant to ligand binding. PDBspheres comprises an exhaustive library of protein structure regions (“spheres”) adjacent to complexed ligands derived from the Protein Data Bank (PDB), along with methods to find and evaluate structural matches between a protein of interest and spheres in the library.

New Repo: Wintap

July 22, 2022 (new-repo)

Wintap is an extensible host-based agent for Windows. Wintap provides a singular and extensible service-based runtime environment, a unified data model, API abstraction, and data discovery for an integrated, locally hosted web-based analytic “workbench” from where real-time event streams can be queried and explored.

New Repo: DFTT

July 21, 2022 (new-repo)

DFTT (Detection Framework Testbed and Toolkit) is a database and associated Java programs intended to facilitate the development and testing of algorithms for operating suites of correlation and subspace detectors. This framework is a generalization of the system described in Harris and Dodge (2011). It allows retrospective processing of sequences of data using various system configurations. Results are saved in a database, so it is easy to compare the results obtained using different configurations of the system.

NAHOMCon22 Explores High Order Methods for PDEs

July 19, 2022 (event-report)

After a few years off, the North American High Order Methods Conference (NAHOMCon) returned on July 18-19 in San Diego. NAHOMCon provides a North American forum for computational scientists, mathematicians, scientists, and engineers to share ideas and techniques on, and further the state of the art of, high order methods for the solution of partial differential equations with applications to a broad range of scientific and engineering applications. The DOE co-design Center for Efficient Exascale Discretizations (CEED) participates in this conference. CEED is a partnership between two U.S. DOE laboratories (Livermore & Argonne) and five universities in support of the Exascale Computing Project.

The NAHOMCon22 program featured several LLNL speakers, whose GitHub profiles and abstracts are linked here:

Cardioid Supports Dataset of Cardiac Simulations

July 15, 2022 (story)

LLNL’s Data Science Institute launched the Open Data Initiative (ODI) a few years ago. The ODI shares LLNL’s rich, challenging, and unique datasets with the larger data science community. The goal is for these datasets to help support curriculum development, raise awareness around LLNL’s data science efforts, foster new collaborations, and be leveraged across other learning opportunities. The ODI currently has 13 publicly available datasets in its collection, the newest of which builds off the Cardioid open source code, which simulates the electrophysiology of the human heart. A research team has conducted a computational study to generate a dataset of cardiac simulations at high spatiotemporal resolutions. This dataset was built using real cardiac bi-ventricular geometries and clinically inspired endocardial activation patterns under different physiological and pathophysiological conditions. It consists of pairs of computationally simulated intracardiac transmembrane voltage recordings and electrocardiogram signals. Read more and download the data from the ODI web page.

New Repo: EchemFEM

July 13, 2022 (new-repo)

EchemFEM provides finite element solvers for electrochemical transport. Both continuous Galerkin (CG) and discontinuous Galerkin (DG) schemes are provided. The following transport mechanisms are available: diffusion, advection, electromigration. EchemFEM supports both non-porous and porous cases. The ionic potential can either be described using an electroneutrality constraint or a Poisson equation. In the porous case, the electronic potential can be described by a Poisson equation.

New Repo: SAC2000

July 05, 2022 (new-repo)

SAC2000 (Seismic Analysis Code for the third millennium) is a general purpose interactive program designed for the study of sequential signals, especially time-series data. Emphasis has been placed on analysis tools used by research seismologists in the detailed study of seismic events. Analysis capabilities include general arithmetic operations, Fourier transforms, three spectral estimation techniques, IIR and FIR filtering, signal stacking, decimation, interpolation, correlation, and seismic phase picking.

New Repo: XScope

June 27, 2022 (new-repo)

XScope finds inputs that trigger floating-point exceptions, such as NaN (not a number) and infinity, in CUDA functions using Bayesian optimization (BO). XScope assumes that the CUDA functions are a black box, i.e., the source code is not available. It searches the input space using several methods to guide BO into extreme cases. When an input is found to trigger an exception in the target CUDA function, the input is shown to the user. A forthcoming paper related to this repo has been accepted to SC22.

New Repo: graphite

June 27, 2022 (new-repo)

graphite is a repository for implementing graph network models based on atomic structures. It is meant to be a general toolbox of graph model codes (e.g., helper functions, custom graph convolutions, template graph models) for atomic structures. The repository contains examples and links to implemented and replicated works.

New RADIUSS Activity Portal

June 23, 2022 (this-website)

The RADIUSS project has a new activity portal (source code for this GitHub action) that displays contributors’ activities, such as pull requests, issue comments, and releases. Visitors to this page can browse the entire list or filter by activity type to learn more about who contributes to RADIUSS and how they do so. RADIUSS aims to develop and deploy a common base of foundational scientific software with opt-in adoption from LLNL applications in order to reduce long-term software costs and increase agility.

New Repo: MetallData

June 16, 2022 (new-repo)

MetallData is an HPC platform for interactive data science applications at HPC-scales. It provides an ecosystem for persistent distributed data structures, including algorithms, interactivity, and storage.

@LLNL_OpenSource Account Is Twitter Verified

June 10, 2022 (this-website)

Our @LLNL_OpenSource Twitter account is now officially verified with a blue checkmark. This badge affirms the account’s authenticity and notability to users and confirms that our account is active. Read more about verified accounts on Twitter’s help website.

LLNL and AWS to Cooperate on Standardized HPC Software Stack

May 26, 2022 (story)

LLNL and Amazon Web Services (AWS) have signed a memorandum of understanding (MOU) to define the role of leadership-class HPC in a future where cloud HPC is ubiquitous. Under the MOU, LLNL and AWS will explore software and hardware solutions spanning cloud and on-premises HPC environments, with the goal of establishing a common stack of open source software components that can run equally well at both large HPC centers and on cloud resources. LLNL and AWS have an existing open source collaboration involving Spack; building off that collaboration, the organizations will look to better understand how HPC centers can best utilize cloud resources to support HPC and explore models for cloud-bursting, data staging, and data migration for deploying both on-site and in the cloud. Read more about the MOU at LLNL News.

New Repo: ATS

May 10, 2022 (new-repo)

ATS (Automated Testing System) is a Python-based tool for automating the running of an application’s tests across a broad range of high-performance computers. ATS features include generating and comparing plot files, testing code correctness and performance with different software libraries and compiler configurations, and archiving metrics related to each test run. The tool is flexible enough for experts and non-experts alike. ATS Documentation is available, and more information about how LLNL uses ATS can be found on the Computing website.

LLNL at ISC22

May 06, 2022 (event)

ISC High Performance Conference (ISC22) returns on May 29 through June 2, with in-person events held in Hamburg, Germany. The event brings together the HPC community—from research centers, commercial companies, academia, national laboratories, government agencies, exhibitors, and more—to share the latest technology of interest to HPC developers and users. View LLNL’s lineup of tutorials, BOFs, and workshops.

LLNL's Spring Hackathon (and 32nd Overall) Coming Up

May 06, 2022 (event)

Held since 2012, LLNL’s hackathons are 24-hour opportunities to brainstorm, foster creativity, prototype, and explore. Participants work in groups or individually and often strive to learn new skills, programming languages, and tools in service to LLNL’s missions. This year’s spring event (May 26-27) will be held in person at the Livermore Valley Open Campus. Sponsors are two Computing divisions: Enterprise Applications Services and National Ignition Facility Computing.

New RADIUSS Catalog and Repo

May 03, 2022 (new-repo) (this-website)

The RADIUSS project has a new look including an About page and an interactive catalog of open-source products. These new web pages are managed in a dedicated repo under the LLNL GitHub organization. RADIUSS aims to develop and deploy a common base of foundational scientific software with opt-in adoption from LLNL applications in order to reduce long-term software costs and increase agility.

Exascale Computing Project Community BOF Days

April 25, 2022 (event)

The Exascale Computing Project (ECP) 2022 Community Birds-of-a-Feather (BOF) Days will take place May 10–12 with multiple sessions per day. The BOF Days provide an opportunity for the HPC community to engage with ECP teams to discuss latest development efforts. Each BOF will be a 60- to 90-minute session on a given topic, with a brief overview followed by Q&A. All sessions will be conducted via Zoom. View the schedule; each session has its own registration link.

MFEM Named a NumFOCUS Affiliate Project

April 24, 2022 (story)

NumFOCUS is a nonprofit organization that promotes and supports open source scientific computing projects, such as Jupyter, Julia, and NumPy. NumFOCUS affiliate projects are “scientifically oriented, open, and kind,” which means they contribute to the advancement of scientific research, are published under a standard open source license, seek engagement with the public, and openly state their values and standards for the project community. MFEM, a scalable finite element methods library led by an LLNL team, was recently selected to join the list of NumFOCUS affiliate projects, broadening the project’s exposure and potential user and contributor community.

New Repo: AMM

April 21, 2022 (new-repo)

AMM, which stands for Adaptive Multilinear Meshes, is a new framework to represent piecewise multilinear volumetric data using mixed-precision adaptive meshes. AMM is designed to reduce in-memory and on-disk data footprint using a spatial hierarchy with “rectangular cuboidal” cells. AMM also supports mixed-precision representation of function values in byte-sized increments. The current version provides several examples of data streams that can be selected through command line. For details on AMM’s data structure and representation, see the accompanying publication, which won the Best Paper Award at the 2022 PacificVis Symposium. The abstract follows:

Adaptive representations are increasingly indispensable for reducing the in-memory and on-disk footprints of large-scale data. Usual solutions are designed broadly along two themes: reducing data precision, e.g., through compression, or adapting data resolution, e.g., using spatial hierarchies. Recent research suggests that combining the two approaches, i.e., adapting both resolution and precision simultaneously, can offer significant gains over using them individually. However, there currently exist no practical solutions to creating and evaluating such representations at scale. In this work, we present a new resolution-precision-adaptive representation to support hybrid data reduction schemes and offer an interface to existing tools and algorithms. Through novelties in spatial hierarchy, our representation, Adaptive Multilinear Meshes (AMM), provides considerable reduction in the mesh size. AMM creates a piecewise multilinear representation of uniformly sampled scalar data and can selectively relax or enforce constraints on conformity, continuity, and coverage, delivering a flexible adaptive representation. AMM also supports representing the function using mixed-precision values to further the achievable gains in data reduction. We describe a practical approach to creating AMM incrementally using arbitrary orderings of data and demonstrate AMM on six types of resolution and precision datastreams. By interfacing with state-of-the-art rendering tools through VTK, we demonstrate the practical and computational advantages of our representation for visualization techniques. With an open-source release of our tool to create AMM, we make such evaluation of data reduction accessible to the community, which we hope will foster new opportunities and future data reduction schemes.

New Repo: LOPE

April 13, 2022 (new-repo)

LOPE (Lattice Optimization for Porous Electrodes) performs an optimization over the structure of a porous electrode formed from a lattice of unit cells. This code accompanies the paper “Computational Design of Microarchitected Porous Electrodes for Redox Flow Batteries.” The abstract follows:

Porous electrodes are used as the core reactive component across electrochemical technologies. In flowing systems, controlling the fluid distribution, species transport, and reactive environment is critical to attaining high performance. However, conventional electrode materials like felts and papers provide few opportunities for precise engineering of the electrode and its microstructure. To address these limitations, architected electrodes composed of unit cells with spatially varying geometry determined via computational optimization are proposed. Resolved simulation is employed to develop a homogenized description of the constituent unit cells. These effective properties serve as inputs to a continuum model for the electrode when used in the negative half-cell of a vanadium redox flow battery. Porosity distributions minimizing power loss are then determined via computational design optimization to generate architected porosity electrodes. The architected electrodes are compared to bulk, uniform porosity electrodes and found to lead to increased power efficiency across operating flow rates and currents. The design methodology is further used to generate a scaled-up electrode with comparable power efficiency to the bench-scale systems. The variable porosity architecture and computational design methodology presented here thus offers a novel pathway for automatically generating spatially engineered electrode structures with improved power performance.

New Repo: BinFPE

April 12, 2022 (new-repo)

BinFPE detects floating-point exceptions (NaN, infinity, and subnormal quantities) in NVIDIA GPU applications using binary instrumentation. It requires no re-compilation of the application and can analyze libraries. The tool extends NVBit, which is provided by NVIDIA Labs to analyze binaries.

LLNL Launches Software Development Resource Center

April 10, 2022 (story)

The Lab’s software developers and engineers have accumulated a wealth of expertise by keeping LLNL operational while carrying out its national security mission. Launched in 2022, the Software Development Resource Center (SDRC) connects developers across LLNL through best practices in software tools, development methodologies, DevOps, security compliance, and more. Funded as an Institutional Scientific Capability Portfolio (ISCP) project, the SDRC serves as a focal point for software leadership, including coordinating working groups and providing technical advice to project teams. For instance, the SDRC committee plans to schedule seminars and invited talks as well as conduct workshops during this summer’s Developer Day. The SDRC also arises from Computing’s 10-year Strategic Plan, which prioritizes support for mission-driven programs through robust software engineering and maintenance. Read more about the SDRC.

New Repo: MTNN

April 09, 2022 (new-repo)

MTNN, which stands for Multilevel Neural Networks, is a PyTorch-based library for the application of multilevel algorithms to the training of neural networks. The algorithms behind MTNN mathematically work whenever the neural network can be decomposed into a set of operational subsets such that each subset consists of a set of neurons, channels, or other similar operational units. In this case, pairs of neurons (or channels or other operational units) can be matched up and restricted into a coarse network. Requires Python 3.6 or newer.

New Repo: TargetID

April 08, 2022 (new-repo)

TargetID is a drug target and chemotype identification pipeline that enables rapid identification and characterization of binding sites in SARS-CoV-2 proteins as well as the core chemical components with which these sites interact. The repo contains three Jupyter Notebooks and input data files.

Julian Andrej Applies Mathematics and Engineering to Support LLNL Missions

March 09, 2022 (profile)

Computational mathematician Julian Andrej began using LLNL-developed, open source software while in Germany. Now at Livermore, he lends his expertise to the Center for Applied Scientific Computing, developing code for next-generation computing hardware. “I know that every part of my work is contributing to a mission, and I can see a clear traceable path of its impact,” he says. Andrej contributes to MFEM and SUNDIALS projects. Read more about his work.

The Flux Supercomputing Workload Manager: Improving on Innovation and Planning for the Future

February 24, 2022 (story)

The LLNL-developed Flux project addresses challenges posed by complex scientific research supercomputing workflows, and the team has played a major role in the Exascale Computing Project’s ExaWorks effort. A recent ECP article describes how Flux works, its impact, and what’s next for the project.

Spack's Long-Term Roadmap

February 22, 2022 (story)

The Spack team presented a long-term roadmap at the Networking and Information Technology Research and Development (NITRD) Program’s recent meeting on software sustainability. NITRD coordinates federal research and development to identify, develop, and transition into use the Unites States’ IT, HPC, networking, and software capabilities. With more than 6,000 software packages and nearly 1,000 contributors, Spack’s long-term strategy is based around broad adoption and collaboration. Current R&D efforts include a multi-year strategic initiative aimed at reducing the human maintenance burden, as well as improvements to Spack’s continuous integration workflow and sustainability plans after the conclusion of the Exascale Computing Project.

Merlin Integrates Machine Learning into Scientific HPC Workflows

February 15, 2022 (story)

The Merlin team has published a paper in Future Generation Computer Systems that describes Merlin’s machine learning–integrated workflow system and the considerations driving its design. The authors detail Merlin’s performance results on LLNL’s Pascal and Sierra supercomputers. For example, to demonstrate Merlin’s scalability, researchers created an unprecedentedly large fusion simulation dataset consisting of the multivariate results of approximately 100 million individual simulations on Sierra. Other case studies show Merlin’s flexibility in cascading and iterative scientific workflows.

Peter Lindstrom: Then and Now

January 25, 2022 (profile)

The Department of Energy’s (DOE’s) Office of Science interviewed LLNL computer scientist Peter Lindstrom about his work since receiving the 2011 Early Career Award. Lindstrom leads the zfp project, which provides a compressed format for representing multidimensional floating-point and integer arrays. zfp is currently used in the DOE’s Exascale Computing Project.

FEM@LLNL Seminar Series

January 05, 2022 (multimedia) (story)

The MFEM team has announced a new FEM@LLNL seminar series focusing on finite element research and applications talks of interest to the MFEM community. Visit the MFEM website to see the full lineup of speakers. Seminars will be hosted and recorded via WebEx; videos of the recordings will be available from the MFEM website.

Take the Spack User Survey

December 16, 2021 (story)

The Spack development team has launched the second annual user survey and requests responses through January 7. Last year’s survey analysis is available on the Spack website.

LLNL at SC21

November 24, 2021 (event-report) (multimedia)

The 33rd annual Supercomputing Conference (SC21) was held in a hybrid (i.e., virtual and in-person in St. Louis) format during November 14–19.

MFEM Team Hosts First Community Workshop

November 12, 2021 (event-report) (multimedia)

The MFEM team held the first annual MFEM Community Workshop on October 20, 2021. MFEM, which stands for Modular Finite Element Methods, is an open source C++ software library that provides high-order mathematical algorithms for large-scale scientific simulations. The project’s discretization methods enable HPC systems to run these simulations more efficiently. More than 150 researchers from dozens of organizations and countries attended the one-day virtual workshop organized by Aaron Fisher, Tzanio Kolev, Will Pazner, and Mark Stowell. According to the registration survey, more than half of the participants were new users. An article about the workshop is available on LLNL’s Computing website, and links to videos of the presenters can be found at the MFEM website.

Flux Software Wins R&D 100 Award

October 21, 2021 (story)

The renowned worldwide competition announced the winners of the 2021 R&D 100 Awards, among them LLNL’s Flux workload management framework in the Software/Services category. Watch the Flux video to learn how it enables modern supercomputing workflows.

Celebrate Exascale Day 2021

October 18, 2021 (event) (multimedia)

Exascale computing will transform the ability to tackle some of the world’s most important challenge. The Exascale Computing Project (ECP) celebrates this new era of scientific discovery with the now-annual Exascale Day on October 18, or “10^18” to represent the exascale threshold of floating-point operations per second. This virtual event runs all week and provides multimedia and articles that educate explain the impact areas of exascale computing from the Department of Energy national laboratories (including LLNL), HPC manufacturers, and universities and industrial organizations. Much of the ECP’s software stack is open source.

New Variorum Video Lectures

October 14, 2021 (multimedia)

Variorum is a platform-agnostic software library exposing monitor and control interfaces for several features in hardware architectures from IBM, ARM, and NVIDIA. In a two-part lecture series, the Variorum team demonstrates everything necessary to start using Variorum to write portable power management code. These videos were recorded as part of the Exascale Computing Project’s lecture series.

New libROM Video Tutorials and Website

October 07, 2021 (multimedia)

Reduced order models (ROMs) combine data and underlying first principles to accelerate physical simulations, reducing computational complexity without losing accuracy. The C++ software library called libROM provides data-driven physical simulation methods from intrusive projection-based ROMs to non-intrusive black-box approaches. The project has a new website that contains documentation and examples. Additionally, computational scientist Youngsoo Choi has recorded three user tutorials, with plans to record more in the future:

Latest S&TR Issue Highlights VisIt

September 10, 2021 (story)

The VisIt visualization and analysis tool has supported scalable, high-quality evaluation of simulation results for over 20 years. A Research Highlight article in the latest issue of Science & Technology Review describes the software’s history and importance. Eric Brugger, who has worked on VisIt since its inception, states, “Our software is used broadly throughout the Department of Energy complex, at universities, and at other supercomputing centers. It’s running on some of the world’s most powerful machines. VisIt strikes a balance between application support and capability development that appeals to the larger HPC community.” Read “Visualization Software Stands the Test of Time” on the S&TR website.

SC21: Video Previews Hatchet Tutorial

September 08, 2021 (event) (multimedia) (story)

The Python-based library Hatchet will be part of a new Supercomputing 2021 (SC21) tutorial on performance tools. Hatchet allows Pandas dataframes to be indexed by structured tree and graph data and is intended for analyzing hierarchical performance data. The development team has released a video titled “User-Centric Automated Performance Analysis of Hybrid Parallel Programs” to preview the tutorial and give attendees an idea of what to expect. SC21 will take place in a hybrid format on November 14–19.

Vanessa Sochat Presents Keynote at SeptembRSE

September 06, 2021 (event-report) (multimedia)

LLNL computer scientist and open source advocate Vanessa Sochat delivered a keynote presentation titled “The Stories We Tell Ourselves” at the 5th Conference of Research Software Engineers on September 6. Sochat’s work includes developing container technologies, supporting tools, and fostering open source communities. She founded and hosts the Research Software Engineer Stories podcast and is an active member of the U.S. Research Software Engineer Association.

How to Spack a Software Package

August 27, 2021 (multimedia)

At the AWS/Arm Cloud Hackathon, LLNL’s Todd Gamblin and Greg Becker discussed (video, 31:42) the essential skills and concepts needed to understand how to create and deploy Spack recipes to build scientific codes. The Hackathon was held July 12-16 and aimed to assemble the HPC community around a common goal of beginning the porting, testing, and tuning processes for dozens of codes to use Arm-based processors.

Flux Software Selected Among R&D 100 Award Finalists

August 26, 2021 (story)

The annual R&D 100 Awards finalists have been announced. The Flux workload management software framework is a finalist in the Software/Services category. Winners will be announced later this fall. Watch the Flux video to learn how it enables modern supercomputing workflows.

Summer Hackathon Tradition Continues Virtually

August 23, 2021 (event-report)

Each new season brings another hackathon, and LLNL’s summer event took place on August 12–13. The event was sponsored by the Center for Applied Scientific Computing (CASC) and Livermore Computing (LC) divisions and organized by Stephanie Brink (CASC), Tammy Dahlgren (LC), and Stephen Herbein (LC). Additionally, Computing’s summer interns were encouraged to participate in the event. Ian Lee, open source advocate and Computing’s Alternate Organizational Information System Security Officer, kicked off the hackathon with a presentation titled “When a Hackathon Project Ends…Does It Make a Sound?” He gave participants a larger picture beyond the event’s concentrated 24 hours, detailing how he has shepherded hackathon projects into real-world applications with benefits to a wide group of users and developers across the Lab.

Introducing the Spackpedia

August 22, 2021 (story)

In a new twist on documentation, the Spack package manager team created the Spack Encyclopedia, or Spackpedia, to help users understand frequently used (and sometimes funny) terms. Click on a term to see a quick definition with an option to read more. Click “read more” for additional details about the term, an example of its usage, a link to Spack documentation, and related terms. Spackpedia is a separate repo within the Spack organization on GitHub, and contributions are welcome.

MFEM's First Community Workshop Coming in October

August 18, 2021 (event)

The MFEM team is happy to announce the first annual MFEM Community Workshop, which will take place online on October 20, 2021.

CEED's Fifth Annual Meeting Recap

August 05, 2021 (event-report)

As part of the Exascale Computing Project (ECP), the Center for Efficient Exascale Discretizations (CEED) is a research partnership between two U.S. Department of Energy laboratories and five universities. LLNL leads the Center. All of CEED’s software is open source.

CEED held its fifth annual meeting (CEED5AM) virtually on August 3-4. The goals of the meeting were to report on recent progress; deepen existing and establish new connections with ECP hardware vendors, ECP software technologies projects, and other collaborators; plan project activities; and work as a group to make technical progress. Presentations covered activities related to GPU support and GPU-enabled solvers, high-order methods and finite elements, software products including the AmgX linear solver library and libCEED algebraic library, benchmarking and optimization, various types of simulations enabled by CEED development, and much more.

Attendance included 97 researchers from 36 organizations:

Research in Traumatic Brain Injury Aided by Open Source Workflow

August 03, 2021 (story)

Traumatic brain injuries (TBIs) affect millions of people each year, whether from car accidents, sports injuries, or on the battlefield. LLNL is part of the Transforming Research and Clinical Knowledge in Traumatic Brain Injury (TRACK-TBI) project, which aims to uncover fundamental new insights into how to diagnose and treat TBI as well as help deliver precision medicine to patients using advanced supercomputing and machine learning technologies. To this end, researchers have developed the open source MaPPeRTrac: the Massively Parallel, Portable, and Reproducible Tractography brain tractography workflow. MaPPeRTrac incorporates novel technologies to simplify and accelerate neuroimaging research. Read more about LLNL’s efforts to address TBI.

ECP Annual Meeting Videos Now Available: Spack, CEED, Flux

July 29, 2021 (event-report) (multimedia)

The Exascale Computing Project, a joint effort between the DOE Office of Science and NNSA, brings together several national laboratories to address many hardware, software, and application challenges inherent in the organizations’ scientific and national security missions. The ECP’s annual meeting was held virtually this year on April 12-16. Several sessions are available in a dedicated YouTube playlist. LLNL’s highlights feature open source projects that are crucial to the ECP’s collaborative goals:

Dev Day Makes the Most of Virtual Format

July 29, 2021 (event-report)

Held virtually on July 15, our fifth annual Developer Day was a success. The morning session included lightning talks, a security-focused technical deep dive, and “quick takes” on remote-development resources. The afternoon session provided presentations about career paths and the Lab’s diversity and inclusion goals, capped by a career development panel discussion co-sponsored by the Data Science Institute.

Spack Tutorial from PEARC'21

July 19, 2021 (event-report)

The Spack team presented a tutorial at the 2021 Practice & Experience in Advanced Research Computing (PEARC’21) conference on July 19. You can view go through the tutorial yourself.

Spack on CppCast

May 28, 2021 (multimedia)

The CppCast podcast recently hosted Spack creator Todd Gamblin and core developer Greg Becker on an episode (59:13) to discuss a documentation tool, a blog post about floating point numbers, and ABI changes. The podcast is created by and for C++ developers.

Flux: Enabling Modern Supercomputing Workflows

May 26, 2021 (multimedia)

Flux is an open-source software framework that manages and schedules computing workflows to maximize available resources to run applications faster and more efficiently. Flux’s fully hierarchical resource management and graph-based scheduling features improve the performance, portability, flexibility, and manageability of both traditional and complex scientific workflows on many types of computing systems—in the cloud, at remote locations, on a laptop, or on next-generation architectures. Watch this video to learn more about Flux (runtime 7:14).

Vanessa Sochat Is Building Research Software and Open Source Engagement

May 18, 2021 (profile)

Vanessa Sochat has built her software engineering and computer science career in an unconventional way. After earning an undergraduate degree in Psychology, her first research assistant job involved using command line software and writing scripts. “I had no idea what I was doing, nor did anyone teach me, but I thrived in this environment,” she says. Vanessa recently joined LLNL to work on the BUILD project, Spack package manager, and other open-source initiatives. She was one of the original developers of the Singularity container technology, and she created and continues to produce the RSE Stories podcast. Read Vanessa’s profile at LLNL Computing.

Called to a Valuable Function, Stephanie Brink Streamlines the Lab’s Code

April 27, 2021 (profile)

LLNL Computing relies on engineers like Stephanie Brink to keep the legacy codes running smoothly. “You’re only as fast as your slowest processor or your slowest function,” says Stephanie, who works in the Center for Applied Scientific Computing. By analyzing a legacy code’s performance, Stephanie and her team can reduce the amount of time it takes to run and allow for more critical science to be accomplished. Stephanie is a frequent contributor to open source software, including Hatchet and Variorum. Read the full profile at LLNL Computing.

LLNL's Spring Hackathon Coming Up

April 20, 2021 (event)

Held since 2012, LLNL’s hackathons are 24-hour opportunities to brainstorm, foster creativity, prototype, and explore. Participants work in groups or individually and often strive to learn new skills, programming languages, and tools in service to LLNL’s missions. Like the hackathons of the past year, the spring event (April 29-30) will be held virtually using WebEx and Mattermost for collaboration. LLNL sponsors are two Computing divisions: Enterprise Applications Services and National Ignition Facility Computing.

LLNL’s Rob Falgout Named to 2021 Class of SIAM Fellows

April 09, 2021 (profile) (story)

The Society for Industrial and Applied Mathematics (SIAM) has announced its 2021 Class of Fellows, including LLNL computational mathematician Rob Falgout. Falgout is best known for his development of multigrid methods and for hypre, one of the world’s most popular parallel multigrid codes. LLNL News has the fully story about this honor.

Spack and the NoTearsHPC Cluster at AWS

March 25, 2021 (multimedia) (story)

From HPC Tech Shorts, this video (25:09) shows Amazon Web Services team members discussing the NoTearsHPC cluster solution for 1-click launches. Evan Bollig and Sean Smith talk about how the cluster works, what it provides, and how to do complicated tasks quickly. They used Spack for installation.

New Computing Website Tags Content as Open Source

March 19, 2021 (story) (this-website)

LLNL’s computing website recently underwent a major overhaul to its design and information architecture. The site now features a taxonomy of Focus Areas that connect related content. These topics are tagged on News, People Highlights, and Projects. One of the topics is open source software. The site’s Livermore Computing page also directs users to this website for more information about open source projects.

Videos from Wild West Hackin' Fest

February 24, 2021 (multimedia)

LLNL computer engineer Ian Lee presented at Wild West Hackin’ Fest (WWHF) 2020, and both of his talks are now available on YouTube:

WWHF offers high-quality information security education to beginners and seasoned professionals alike. A stated goal is to lower the barrier to entry for those seeking to enter into the world of information security.

LLNL's Winter Hackathon Held Virtually

February 12, 2021 (event-report)

Held since 2012, LLNL’s hackathons are 24-hour opportunities to brainstorm, foster creativity, prototype, and explore. Participants work in groups or individually and often strive to learn new skills, programming languages, and tools in service to LLNL’s missions. Like the spring and summer hackathons of 2020, this year’s winter event (February 11-12) was held virtually using WebEx and Mattermost for collaboration. With LLNL’s Data Science Institute (DSI) sponsoring the hackathon, the agenda included guest speakers (below) discussing data science topics relevant to the Lab’s missions as well as a deep learning tutorial. (Participants were not required to attend the talks.) Read the recap on the DSI website.

NeurIPS Features LLNL Papers and Software

December 07, 2020 (event)

The 34th Conference on Neural Information Processing Systems (NeurIPS) features two LLNL papers advancing the reliability of deep learning for the Lab’s mission-critical applications. The most prestigious machine learning conference in the world, NeurIPS began virtually on December 6. The first paper describes a framework for understanding the effect of properties of training data on the generalization gap of machine learning (ML) algorithms—the difference between a model’s observed performance during training versus its “ground-truth” performance in the real world. The second NeurIPS paper introduces an automatic framework to obtain robustness guarantees of any deep neural network structure using the open source Linear Relaxation-based Perturbation Analysis (LiRPA) repo. Developed with colleagues at Northeastern University, China’s Tsinghua University, and UCLA, LiRPA algorithms can provide guaranteed upper and lower bounds for a neural network function with perturbed inputs.

New Templates for Community Health Files

November 24, 2020 (this-website)

Our .github repo houses file templates and other content that can be used by LLNL open source projects. The goal is to help standardize the presentation and organization of certain types of content across the LLNL organization. New this month are community health files that developers can copy and/or modify as needed to ensure their repos adhere to certain guidelines regarding licenses and other aspects of releasing and maintaining open source software. New files include Contributing Guidelines, a Notice, a Code of Conduct, and templates for opening issues and submitting pull requests. More information is available on the .github README.

LLNL's First Computing Virtual Expo

November 11, 2020 (event-report) (multimedia)

The LLNL Computing Virtual Expo was an end-to-end digital experience with interactive booths, networking opportunities, and on-demand presentations, held on September 30. Lab employees and the public were invited to learn about new initiatives while networking and engaging with the Computing community, including computer scientists, IT experts, HPC contacts, and software developers and engineers.

In addition to an exhibit booth about open source projects in general, the Expo featured booths for RADIUSS project and the Maestro Workflow Conductor. Ian Lee presented a lightning talk about the Lab’s open source community and policies, and Rob Neely gave a talk on RADIUSS. Materials:

LLNL Heads to SC20

October 28, 2020 (event)

The 32nd annual Supercomputing Conference (SC20) will be held virtually throughout November 9–19. This year the conference groups event types (e.g., tutorials, posters) into specific days. Much of the content is pre-recorded and will remain available online for six months. Tutorials will be live-streamed. As always, LLNL teams are looking forward to the event.

Twitter accounts to follow: @Livermore_Comp, @LLNL_OpenSource, @NatLabsHPC, @Livermore_Lab.

Check out LLNL’s full lineup of events. All initial broadcast times are listed in Eastern Standard Time.

Podcast: Power Up Your Java Using Python With JPype

October 26, 2020 (multimedia)

Python and Java are two of the most popular programming languages in the world, and have both been around for over 20 years. In that time there have been numerous attempts to provide interoperability between them, with varying methods and levels of success. One such project is JPype, which allows you to use Java classes in your Python code. In this Python podcast episode, lead developer Karl Nelson from LLNL explains why he chose it as his preferred tool for combining these ecosystems, how he and his team are using it, and when and how you might want to use it for your own projects. He also discusses the work he has done to enable use of JPype on Android, and what is in store for the future of the project. The episode runs 48:39.

Video: Build All the Things with Spack

October 20, 2020 (multimedia)

LLNL computer scientist Todd Gamblin presented a brief overview of Spack at CppCon. CppCon is an annual, week-long gathering for the C++ community. This accompanying video runs 6:53.

Open-Source Software Community Welcomes Virtual Internships

October 01, 2020 (story) (this-website)

LLNL hosts hundreds of student interns annually—even during a year distinguished by the COVID-19 pandemic. This summer, the Computing Scholar Program welcomed 160 undergraduate and graduate students into virtual internships. The Lab’s open source community was already primed for student participation. A Computing news article describes three open source projects that benefitted from interns’ help: Ascent, MFEM, and this website. Mentors discuss the challenges of mentoring remotely, while students describe their experiences including skill development.

Another version of this story is available as a Code.gov blog post, penned by Ian Lee: Spotlight Story: Interns and Open Source: A Productive Combination.

Celebrate Exascale Day

September 18, 2020 (event) (multimedia)

Exascale computing will transform the ability to tackle some of the world’s most important challenge. The Exascale Computing Project (ECP) celebrates this new era of scientific discovery with Exascale Day on October 18, or “10^18” to represent the exascale threshold of floating-point operations per second. This virtual event will provide videos, audio discussions, and articles that will educate participants about impact areas of exascale computing from the Department of Energy national laboratories, HPC manufacturers, and leading universities and industrial organizations. LLNL will be participating, and much of the ECP’s software stack is open source.

LLNL’s highlights include:

Spack on FLOSS for Science Podcast

September 03, 2020 (multimedia)

The FLOSS for Science podcast showcases open source software uses in science. Episode 30 covered the philosophy of Spack, its package management capabilities in HPC clusters, supported operating systems, and much more. The episode runs 52:26.

News Filters Added to Software Portal

September 02, 2020 (this-website)

This site’s News and Archive pages have been updated with filters for selecting news posts by category. These categories appear next to the date on each post. We have nearly five years’ worth of news, so this feature improves the navigation of different types of news. These filters were implemented by our 2020 summer intern.

New Visualizations of Popular Repositories

August 31, 2020 (this-website)

The Visualize section of this website has again expanded to include a new page that breaks down the popularity (i.e., stars) of LLNL repositories in a few ways: repos with the highest number of stars, creation history of those repos, increase of stars over time, commit activity of popular repos, and licenses of those repos. This new page, created by our 2020 summer intern, helps us better understand repos that have made a big impact in the open source community.

Video: Flux Framework Featured on Next Platform TV

August 18, 2020 (multimedia)

LLNL computer scientist Stephen Herbein discusses the open-source Flux Framework HPC software on this video episode of Next Platform TV. His segment begins at 27:34.

New Dependencies Page on Software Portal

July 28, 2020 (this-website)

The Visualize section of this website has grown to include a new page that visualizes our software catalog’s dependencies. LLNL software repos are shown in the context of repositories with dependencies, External Packages, and internal packages. You can move the slider to change the connections between repos, organizations, and dependencies as well as click on a circle to isolate its specific connections in an expansion panel on the right side of the page. This work, which enables us to learn more about our repos and how they are related, was done by our 2020 summer intern.

Spack Tutorial on AWS

July 20, 2020 (event-report) (multimedia)

Amazon Web Services hosted a free two-day Spack tutorial broadly targeted at HPC users, developers, and user support teams. Each day consisted of two 1.5-hour sessions with a 30-minute break in the middle. The first day covered Spack basics, while the second day drilled down on advanced features. Videos from day 1 (3:19:18) and day 2 (3:30:18) are available.

LLNL's Summer Hackathon Will Be Virtual

July 18, 2020 (event)

Held since 2012, LLNL’s hackathons are 24-hour opportunities to brainstorm, foster creativity, prototype, and explore. Participants work in groups or individually and often strive to learn new skills, programming languages, and tools in service to LLNL’s missions. Like the spring hackathon earlier this year, the summer event (August 6-7) will be held virtually using WebEx and Mattermost for collaboration. LLNL sponsors are Livermore Computing and the Center for Applied Scientific Computing.

Webinar: What’s New in Spack?

July 15, 2020 (event-report) (multimedia)

The IDEAS Productivity project, in partnership with the DOE Computing Facilities of the ALCF, OLCF, and NERSC and the DOE Exascale Computing Project, hosts a webinar series on Best Practices for HPC Software Developers. A webinar titled “What’s New in Spack?” was presented by LLNL’s Todd Gamblin on July 15. Slides and a video (1:26:33) from the session are available.

New Consolidated FAQ on Software Portal

July 08, 2020 (this-website)

Much of the content under the About section of this website has been consolidated into an easy-to-navigate FAQ page. The FAQ explain how to get started on GitHub, become part of the LLNL organization, manage repositories, and much more. We encourage readers to provide feedback or new questions by contacting the LLNL GitHub admins or submitting a pull request.

New Data Visualizations on Software Portal

July 07, 2020 (this-website)

The Visualize section of this website is benefitting from new development by our summer intern. Data we collect from GitHub is visualized in various ways, with additional visualizations planned. These efforts help us understand our repos’ activity, how they are being used, development trends, and more. Check out the new “Repo Licenses” viz and stay tuned for more!

Video: MFEM: Advanced Simulation Algorithms for HPC Applications

June 24, 2020 (multimedia)

MFEM is an open-source software library that provides advanced mathematical algorithms for use by scientific applications. By relying on MFEM, application scientists can quickly develop highly accurate physics simulation codes on a variety of platforms—from laptops to the world’s largest supercomputers. MFEM version 4.0 incorporates the most advanced techniques from the scientific computing research community, and its methods are widely applicable, highly impactful, and easy to use. A new video (7:07) features members of the LLNL development team, who describe how the software library works.

Podcast: The MFEM Finite Element Library Broadens GPU Support

June 08, 2020 (multimedia) (release)

MFEM is a lightweight, general, scalable C++ library for finite element methods. v4.1 was released in March. LLNL computational mathematician and MFEM PI Tzanio Kolev joined the Let’s Talk Exascale podcast to talk about the release and MFEM’s expanded GPU support. The podcast episode runs 6:28.

Learn more:

ISC Is Going Virtual

June 08, 2020 (event)

Although in-person conferences are not feasible this summer, LLNL will participate in the online ISC High Performance Conference (ISC20) on June 22–25. The event brings together the HPC community—from research centers, commercial companies, academia, national laboratories, government agencies, exhibitors, and more—to share the latest technology of interest to HPC developers and users. View details about LLNL’s papers, poster, and workshops.

Webcast: Open Source Doesn't Have to Be Scary

May 23, 2020 (event-report) (multimedia)

LLNL’s Ian Lee recently appeared on the Thought Leadership Consortium webcast entitled “Open Source Doesn’t Have to Be Scary.” Registration is free to watch the Zoom replay (01:25:00) on demand.

Podcast: Spack Attack!

May 22, 2020 (multimedia)

In a recent RSE Stories podcast, LLNL’s Todd Gamblin shares his journey at a national Lab and how getting angry at software led to development of a hugely popular package manager, Spack. The “Spack Attack!” episode runs 21:25. RSE is affiliated with the U.S. Research Software Engineer Association.

Podcast: Flexible Package Manager Automates the Deployment of Software on Supercomputers

April 28, 2020 (multimedia)

In this podcast episode (5:54) produced by the Exascale Computing Project, LLNL’s Todd Gamblin talks about Spack: its role in the ECP’s software stack, the Spack-related events at last fall’s SC19, and the package manager’s R&D 100 Award.

LLNL to Host First Virtual Hackathon

April 12, 2020 (event)

Held since 2012, LLNL’s hackathons are 24-hour opportunities to brainstorm, foster creativity, prototype, and explore. Participants work in groups or individually and often strive to learn new skills, programming languages, and tools in service to LLNL’s missions. This year’s spring hackathon (April 30 through May 1) will be held virtually. In true hackathon spirit, several tech solutions will enable participants to collaborate remotely. Charalynn Macedo, division leader for LLNL’s Enterprise Applications Services, will kick off the event with a brief keynote presentation.

Software Engineering 101: I have some code! Now what?

November 12, 2019 (event-report) (story) (this-website)

As part of LLNL’s Computing 101 speaker series, Ian Lee gave a talk to employees on November 12 titled “Software Engineering 101: I have some code! Now what?” The presentation reviewed the Lab’s resources for supporting software engineering and open source development.

Lee, who manages this website and leads many initiatives in the Lab’s open source community, aimed his remarks at relative newcomers to the software development landscape. He also updated the audience on the state of open source development at the Lab.

The Lab provides a wide range of support and solutions for just about any task a developer does: programming languages, package managers, computing platforms, code editors, version control systems, project communication, project tracking, documentation, and much more. Lee provided an overview of these options, offered advice about how to navigate the Lab’s software resources, and encouraged developers to take advantage of colleagues’ knowledge and experience.

Lee summarized the Lab’s recent open source activity, which echoes a trend toward developing “out in the open,”—i.e., not waiting for code to mature before releasing it for community feedback and contributions. (As this website shows, the Lab and affiliated GitHub organizations have almost 600 repos.) Accordingly, the Lab has updated its open source release policies to support modern code development practices.

Among open source projects Lee highlighted in his talk were 2019 R&D 100 Award winners Spack and SCR (Scalable Checkpoint/Restart) and the software stack underpinning the Exascale Computing Project.

Lee also demoed this website’s category-driven design changes, LLNL’s open source logo (and stickers), the @LLNL_OpenSource Twitter account, and Slack channels. He noted that LLNL may have a booth at PyCon 2020, which will be held April 15-23 in Pittsburgh. (Conferences such as PyCon provide LLNL’s open source software community with opportunities for networking, collaboration, and technical skills development. Lab employees interested in attending similar events may contact Ian Lee for funding.)

Software Portal Redesign and GitHub Integration

July 30, 2019 (this-website)

Recently this website received several changes that improve the user’s experience, keep the content fresh, and help the admin team monitor and track all repositories under the LLNL organization on GitHub. We are excited to improve user access to LLNL’s 500+ open source repositories and appreciate the help of our summer intern, Angela Flores, who is pursuing a B.S. in computer science with a minor in cybersecurity from Cal State Long Beach.

New website features include:

*LLNL’s RADIUSS project—Rapid Application Development via an Institutional Universal Software Stack—aims to broaden usage across LLNL and the open source community of a set of libraries and tools used for HPC scientific application development.

Inaugural NAHOMCon19 Coming to San Diego

February 14, 2019 (event)

To all computational scientists, mathematicians, scientists, and engineers interested in high-order methods and PDEs: Several institutions have joined together to organize the inaugural North American High Order Methods Conference (NAHOMCon19). The conference will be held in San Diego in the summer of 2019 and will focus on the many developments in high-order discretizations and applications taking place in North America.

The DOE co-design Center for Efficient Exascale Discretizations (CEED) is pleased to participate in the conference. CEED is a partnership between two U.S. DOE laboratories (Livermore & Argonne) and five universities in support of the Exascale Computing Project.

Learn more:

Earth System Grid Federation's Annual Conference Coming Up

November 03, 2018 (event)

The LLNL-led international Earth System Grid Federation (ESGF) will meet December 3-7 in Washington, DC, to plan the future of Earth system data analysis and more. Registration info is available on the ESGF website along with the conference agenda. Fork this 2017 R&D 100 winner on GitHub.

Flux and Spack Events Coming to Supercomputing '18

October 27, 2018 (event)

LLNL staff are heading to Dallas, Texas, for the 30th annual Supercomputing Conference (SC18) on November 11–16. LLNL is leading 6 tutorials and 16 workshops with topics ranging from data analytics and data compression to performance analysis and productivity. LLNL-developed open-source tools Flux and Spack are subjects of a workshop and a tutorial, respectively. We hope to see you there!

Read more about our past experiences and tips for first-timers, and a complete list of LLNL-led sessions can be found on the LLNL Computing website (links unpublished in 2020). All times are listed in Central Standard Time.

Open-Source Developer Greg Becker Scales Projects and Mountains

October 26, 2018 (profile)

Is there a connection between rock climbing and software development? In this profile, LLNL’s Greg Becker describes his career path, motivation for improving HPC tools, and recent work with open-source projects like SCR, Caliper, and Spack.