The IDEAS Productivity project, in partnership with the DOE Computing Facilities of the ALCF, OLCF, and NERSC, and the DOE Exascale Computing Project (ECP), organizes the webinar series on Best Practices for HPC Software Developers.

As part of this series, we offer webinars on topics in scientific software development and high-performance computing, approximately once a month. The June webinar is titled Normalizing Inclusion by Embracing Difference; and will be presented by Mary Ann Leung (Sustainable Horizons Institute). The webinar will take place on Wednesday, June 15, 2022 at 1:00 pm ET. This webinar will differ from others in the series, as it will include interactions among the participants and be 90 minutes in length.

Abstract:

Computational science and engineering (CSE) is an inter- and multidisciplinary field. Given the technical breadth of CSE, one might expect CSE communities to include a broad range of demographics, creating an ideal ecosystem for diversity, equity, and inclusion (DEI). However, while research indicates that social diversity results in greater innovation, the CSE workforce remains largely homogeneous. This interactive webinar will explore what it takes to achieve DEI, how DEI could increase innovation and developer productivity, as well as how cultivating respect and embracing difference could help to make inclusion the norm. The webinar will also include important activities for applying the concepts discussed, deepening understanding, and increasing potential impact.

This webinar is co-organized with the ECP’s newly established HPC Workforce Development and Retention Action Group, which organizes a webinar series on topics related to developing a diverse, equitable, and inclusive work culture in the computing sciences.

The IDEAS Productivity project, in partnership with the DOE Computing Facilities of the ALCF, OLCF, and NERSC, and the DOE Exascale Computing Project (ECP), organizes the webinar series on Best Practices for HPC Software Developers.

As part of this series, we offer one-hour webinars on topics in scientific software development and high-performance computing, approximately once a month. The July webinar is titled Growing preCICE from an as-is Coupling Library to a Sustainable, Batteries-included Ecosystem; and will be presented by Gerasimos Chourdakis (Technical University of Munich). The webinar will take place on Wednesday, July 6, 2022 at 1:00 pm ET.

Abstract:

Starting humbly as a coupling library for fluid-structure interaction problems used by just a few academic groups in Germany, preCICE has grown to a complete coupling ecosystem used by more than 100 research groups worldwide, and for a wide range of multi-physics applications. How did that happen? Apart from the library itself, preCICE now maintains ready-to-use adapters for several open-source solvers, tutorial cases, documentation, and more. Users can thus easily couple popular open-source solvers (such as OpenFOAM, SU2, deal.II, or FEniCS) with their in-house simulation software (written in C++, C, Fortran, Python, Matlab, or Julia). In parallel to this, the developers of preCICE had to learn how to write more effective documentation (avoiding fragmentation and getting the user in the loop), how to manage the rapidly growing community (switching from a mailing list to a chatroom and then to a dedicated Discourse forum), and how to organize workshops and training courses. This webinar will focus on lessons learned that can help any research software project grow in a sustainable way.

Abstract:

This tutorial will introduce libEnsemble, a Python toolkit for coordinating asynchronous and dynamic ensembles of calculations across massively parallel resources.

Target participants are researchers running large numbers of computations who would like to train models, perform optimizations based on simulation results, or perform other adaptive parameter studies. Participants will learn to use libEnsemble’s generation and simulation functions to express portable ensembles, and to utilize the growing library of example functions.

The presenters will address how to couple libEnsemble workflows with any user application and apply advanced features including the allocation of variable resources and the cancellation of simulations based on intermediate outputs. Using examples from current ECP software technology and application integrations, the presenters will demonstrate how libEnsemble’s mix-and-match approach can help interface libraries and applications with exascale-level resources.

The tutorial will be presented by Stephen Hudson, Jeffrey Larson and John-Luke Navarro.

Agenda:

• Overview of libEnsemble
• Simple sine tutorial (with hands-on)
• Data workflow
• Running with user applications (with hands-on)
• GPU example
• Variable resource management
• Optimization using APOSMM
• Running ensembles across multiple systems

The IDEAS Productivity project, in partnership with the DOE Computing Facilities of the ALCF, OLCF, and NERSC, and the DOE Exascale Computing Project (ECP), organizes the webinar series on Best Practices for HPC Software Developers.

As part of this series, we offer one-hour webinars on topics in scientific software development and high-performance computing, approximately once a month. The August webinar is titled Effective Strategies for Writing Proposal Work Plans for Research Software; and will be presented by Chase Million (Million Concepts). The webinar will take place on Wednesday, August 10, 2022 at 1:00 pm ET.

Abstract:

Effective research proposals must persuade review panels that the project objectives can be achieved and that the requested resources are reasonable and sufficient resources for doing so. A clear, plausible work plan is central to this persuasive process. Despite the fact that many research projects require a great deal of software development, the true costs of software development tasks are often underappreciated and underestimated by both proposers and reviewers. Accurately judging and communicating these costs leads to better proposal and project outcomes. We will quickly survey software project scoping, requirements elicitation, and estimation methods appropriate for the pre-proposal phase, then explain how these can be used to generate a strong and convincing work plan. Topics will include vision and scope, concept of operations, and requirements specification documents; work breakdown structures; requirements / task matrices; and Gantt charts. Strategies for maximizing the impact of these artifacts within a research proposal will be discussed, with suggestions for further reading.

Abstract:

The Extreme-scale Scientific Software Stack (E4S) is a collection of open source software packages for high performance computing. The E4S stack comes with up to 100+ HPC applications, libraries and tools, MPI, development tools such as HPCToolkit, TAU, PAPI, math libraries including PETSC and Trilinos. E4S is available for use via containers, buildcache, AWS EC2 image, and facility tuned spack environments in the form of spack.yaml. E4S provides a new model for providing a standard set of software stack to HPC centers with dedicated support to help bridge the gap between HPC facilities and application developers of E4S products. NERSC has several deployments of E4S on Cori and Perlmutter using the spack package manager. We plan to use E4S as the vehicle for installing and supporting much of the software we provide for users.

Richard Gerber, HPC Department Head will start with opening remarks and present a brief overview of current workloads, software usage, and science applications that run on the NERSC system. Mike Heroux, the lead for ECP Software Technology (ST) group whose focus area is developing applications to run efficiently on exascale systems. E4S consists of many open source products developed by ECP ST teams which are installed on DOE systems at OLCF, ALCF and NERSC. Sameer Shende, who leads the E4S project will present the components of E4S and the different modes on how to access the E4S stack.

Katie Antypas who leads the Hardware Integration (HI) whose focus is application integration at facility, hardware evaluation, training and productivity and software deployment at facility. Katie will present an update on current activities and roadmap for the upcoming year.

We will discuss the E4S software deployment process at HPC centers, with a particular focus on what we’re doing here at NERSC to bring you reliable, performant HPC software. Shahzeb Siddiqui will present an overview of E4S stacks installed at NERSC. This session will be a mix of hands-on and walkthrough the NERSC E4S Documentation. Participants are encouraged to follow the hands-on session if you have access to NERSC systems. Shahzeb will present the Spack Infrastructure project at NERSC that discusses how we leverage Gitlab to automate spack deployments using Continuous Integration capability.

The Software Deployment (SD) group is responsible for deploying ECP software at the DOE facilities via E4S. The SD group partners with Application Development (AD) and ST projects to properly tune their software to run efficiently on the facility system. This group is responsible for providing CI infrastructure to help AD/ST teams automate their workflows using GitLab CI. Ryan Adamson will provide an overview of the Software Deployment group including current challenges and future roadmap.

We will conclude this event with hands-on exercise on how to use spack on Perlmutter to deploy software stack. Sameer will present how to use E4S containers, replacing MPI in an E4S container with the host MPI, creating custom containers for your application, using E4S on AWS and DOE facilities, and building applications using E4S with a bare-metal installation. He will highlight the use of E4S on Perlmutter and answer questions about applying E4S to your projects.

Agenda:

• Welcome, Richard Gerber
• E4S for NERSC and its Users, Richard Gerber
• What is E4S, Sameer Shende
• Overview of Software Technology, Mike Heroux
• Overview of Hardware Integration, Katie Antypas
• NERSC Spack Infrastructure, Shahzeb Siddiqui
• Software Deployment at the Facilities, Ryan Adamson
• E4S User Documentation, Shahzeb Siddiqui
• Spack Training on Perlmutter, Shahzeb Siddiqui
• E4S Training, Sameer Shende
• Q&A

This panel discussion will draw from a featured breakout session held during the 2022 ECP Annual Meeting.

Abstract:

The ECP core mission is to develop a capable exascale computing ecosystem that accelerates scientific discovery and supports addressing critical challenges in energy, earth systems, materials, data, and national security.  The very nature of this mission has drawn a wide range of talented and successful scientists with diverse backgrounds to work together in new ways toward this goal. In this panel discussion, we build on lessons learned from the experiences of the PETSc, Trilinos, xSDK, and E4S as viewed from the lens of “Team of Teams.” We consider how, why, and when each of these distributed teams may and may not function as Teams of Teams and when applying Team of Teams principles might benefit. We present strategies centered around developing engaged and productive virtual software teams and offer a deeper dive into these communities.  We explore how developing a capable exascale ecosystem depends on meeting technical, social, and cultural challenges.

Panelists:

• Todd Munson, Argonne National Laboratory
• Jim Willenbring, Sandia National Laboratories
• Ulrike Yang, Lawrence Livermore National Laboratory

Moderators:

• Elaine Raybourn, Sandia National Laboratories
• Reed Milewicz, Sandia National Laboratories
• Miranda Mundt, Sandia National Laboratories
• Benjamin Sims, Los Alamos National Laboratories

Allyship in the workplace involves using your power, position, or privilege to uplift other coworkers.

Why should teaching ally skills be a core part of a modern workforce development program? This talk explains why focusing on teaching ally skills to people with power and influence is more effective than changing the behavior of marginalized people. It then describes a dozen specific ally skills such as listening, amplifying marginalized voices, and speaking up when it is uncomfortable. It ends with a 20 minute question and answer period.

This webinar is brought to you by the Exascale Computing Project (ECP) HPC Workforce Development and Retention Action Group, which organizes a webinar series on topics related to developing a diverse, equitable, and inclusive work culture in the computing sciences.

The talk will be recorded and posted to our archive, but the Q&A session will not be recorded.

The IDEAS Productivity project, in partnership with the DOE Computing Facilities of the ALCF, OLCF, and NERSC, and the DOE Exascale Computing Project (ECP), organizes the webinar series on Best Practices for HPC Software Developers.

As part of this series, we offer one-hour webinars on topics in scientific software development and high-performance computing, approximately once a month. The September webinar is titled Software Packaging; and will be presented by David Rogers (Oak Ridge National Laboratory). The webinar will take place on Wednesday, September 7, 2022 at 1:00 pm ET.

Abstract:

The ability to “import” a package is the critical enabling technology for software re-use. As a package developer, there are a variety of standards and tools we can adopt to make importing our work easier for our users. This webinar surveys packaging technologies and ideas popular in scientific software (C++, python, and Fortran with autoconf, cmake, python builds, spack, and containers). Good re-usability is a product of thoughtful program structure, build process, version control, and testing. By examining some real-world examples, we show how these steps build on each other in “live” projects to make easy connections between software deployment and package use.