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At least 307 records · Page 17

Efficient exascale discretizations: High-order finite element methods

Efficient exploitation of exascale architectures requires rethinking of the numerical algorithms used in many large-scale applications. These architectures favor algorithms that expose ultra fine-grain parallelism and maximize the ratio of floating point operations to energy intensive data movement. One of the few viable approaches to achieve high efficiency in the area of PDE discretizations on unstructured grids is to use matrix-free/partially assembled high-order finite element methods, since these methods can increase the accuracy and/or lower the computational time due to reduced data motion. In this paper we provide an overview of the research and development activities in the Center for Efficient Exascale Discretizations (CEED), a co-design center in the Exascale Computing Project that is focused on the development of next-generation discretization software and algorithms to enable a wide range of finite element applications to run efficiently on future hardware. CEED is a research partnership involving more than 30 computational scientists from two US national labs and five universities, including members of the Nek5000, MFEM, MAGMA and PETSc projects. We discuss the CEED co-design activities based on targeted benchmarks, miniapps and discretization libraries and our work on performance optimizations for large-scale GPU architectures. We also provide a broad overview of research and development activities in areas such as unstructured adaptive mesh refinement algorithms, matrix-free linear solvers, high-order data visualization, and list examples of collaborations with several ECP and external applications.

97 MATHEMATICS AND COMPUTING↗

High-performance finite elements with MFEM

The MFEM (Modular Finite Element Methods) library is a high-performance C++ library for finite element discretizations. MFEM supports numerous types of finite element methods and is the discretization engine powering many computational physics and engineering applications across a number of domains. Furthermore, this paper describes some of the recent research and development in MFEM, focusing on performance portability across leadership-class supercomputing facilities, including exascale supercomputers, as well as new capabilities and functionality, enabling a wider range of applications. Much of this work was undertaken as part of the Department of Energy’s Exascale Computing Project (ECP) in collaboration with the Center for Efficient Exascale Discretizations (CEED).

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Taking the MPI standard and the open MPI library to exascale

The Open MPI for Exascale (OMPI-X) project was one of two in the Exascale Computing Project (ECP) focused on advancing the MPI ecosystem. The OMPI-X team worked with other MPI Forum members to champion several important features for inclusion in the MPI 4.0, 4.1, and upcoming 5.0 MPI standard versions, in support of the needs of exascale applications and systems. The team also worked with the larger Open MPI community to bring implementations of these new features and other enhancements into Open MPI, one of the leading open-source implementations of the MPI interface. Here, this paper describes the motivation for the work of the OMPI-X project in the context of exascale computing needs, the nature of the resulting new capabilities in the MPI standard, and how they were implemented in the Open MPI library. Features include improved support for “MPI + X” programming models through partitioned communications and support for user-level threading, sessions, fault tolerance through the user-level fault mitigation (ULFM) and Reinit models, and other features. We also discuss enhancements to Open MPI providing improved performance and scalability for existing features, such as collective operations, one-sided operations, support for the Slingshot-11 interconnect of the initial exascale systems, and how the OMPI-X team worked to improve quality assurance for the Open MPI library, particularly on platforms of interest to the Department of Energy community.

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SUNDIALS time integrators for exascale applications with many independent systems of ordinary differential equations

Many complex systems can be accurately modeled as a set of coupled time-dependent partial differential equations (PDEs). However, solving such equations can be prohibitively expensive, easily taxing the world’s largest supercomputers. One pragmatic strategy for attacking such problems is to split the PDEs into components that can more easily be solved in isolation. This operator splitting approach is used ubiquitously across scientific domains, and in many cases leads to a set of ordinary differential equations (ODEs) that need to be solved as part of a larger “outer-loop” time-stepping approach. The SUNDIALS library provides a plethora of robust time integration algorithms for solving ODEs, and the U.S. Department of Energy Exascale Computing Project (ECP) has supported its extension to applications on exascale-capable computing hardware. In this paper, we highlight some SUNDIALS capabilities and its deployment in combustion and cosmology application codes (Pele and Nyx, respectively) where operator splitting gives rise to numerous, small ODE systems that must be solved concurrently.

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Evolution of the SLATE linear algebra library

SLATE (Software for Linear Algebra Targeting Exascale) is a distributed, dense linear algebra library targeting both CPU-only and GPU-accelerated systems, developed over the course of the Exascale Computing Project (ECP). While it began with several documents setting out its initial design, significant design changes occurred throughout its development. In some cases, these were anticipated: an early version used a simple consistency flag that was later replaced with a full-featured consistency protocol. In other cases, performance limitations and software and hardware changes prompted a redesign. Sequential communication tasks were parallelized; host-to-host MPI calls were replaced with GPU device-to-device MPI calls; more advanced algorithms such as Communication Avoiding LU and the Random Butterfly Transform (RBT) were introduced. Early choices that turned out to be cumbersome, error prone, or inflexible have been replaced with simpler, more intuitive, or more flexible designs. Applications have been a driving force, prompting a lighter weight queue class, nonuniform tile sizes, and more flexible MPI process grids. Of paramount importance has been building a portable library that works across several different GPU architectures – AMD, Intel, and NVIDIA – while keeping a clean and maintainable codebase. Here we explore the evolving design choices and their effects, both in terms of performance and software sustainability.

Gates, Mark↗

Advances in ArborX to support exascale applications

ArborX is a performance portable geometric search library developed as part of the Exascale Computing Project (ECP). In this paper, we explore a collaboration between ArborX and a cosmological simulation code HACC. Large cosmological simulations on exascale platforms encounter a bottleneck due to the in-situ analysis requirements of halo finding, a problem of identifying dense clusters of dark matter (halos). This problem is solved by using a density-based DBSCAN clustering algorithm. With each MPI rank handling hundreds of millions of particles, it is imperative for the DBSCAN implementation to be efficient. In addition, the requirement to support exascale supercomputers from different vendors necessitates performance portability of the algorithm. We describe how this challenge problem guided ArborX development, and enhanced the performance and the scope of the library. We explore the improvements in the basic algorithms for the underlying search index to improve the performance, and describe several implementations of DBSCAN in ArborX. Further, we report the history of the changes in ArborX and their effect on the time to solve a representative benchmark problem, as well as demonstrate the real world impact on production end-to-end cosmology simulations.

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UMap: An application-oriented user level memory mapping library

Exploiting the prominent role of complex memories in exascale node architecture, the UMap page fault handler offers new capabilities to access large memory-mapped data sets directly. UMap provides flexible configuration options to customize page handling to each application, including analysis of massive observational and simulation data sets. The high-performance design features I/O decoupling, dynamic load balancing, and application-level controls. Page faults triggered by application threads and processes accessing data mapped to a UMapp’ed region are handled via the Linux userfaultfd protocol, an asynchronous message-oriented kernel-user communication mechanism that avoids the context switch penalty of traditional signal fault handlers. UMap is fully open source. In this paper, we give an overview of the UMap library architecture, its extensible plugin architecture, and the use/performance of UMap in emerging heterogeneous memory hierarchies such as near-node Non-volatile Memory (NVM) and network attached memories. We highlight new capabilities in two pagefault management plugins, the NetworkStore and SparseStore. We demonstrate the integration between UMap and multiple ECP products including Caliper, Metall, ZFP, Mochi, and Ripples.

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HPC I/O innovations in the exascale era

As high performance computing architecture evolves to deliver ever-increasing performance, the middleware tools also need to adapt in order for applications to better use these higher-performance features. Here, the Adaptable Input Output System (ADIOS), which provides scalable IO performance for exascale HPC applications is one such middleware. During the Exascale Computing Project (ECP), key portions of the ADIOS environment were adapted to respond to ongoing developments in exascale computing and the stresses and opportunities inherent in those changes. This paper examines those changes and where appropriate compares them to pre-exascale implementations.

ADIOS↗

Analysis of Tank 38H (HTF-38-16-80, 81) and Tank 43H (HTF-43-16-82, 83) Samples for Support of the Enrichment Control and Corrosion Control Programs

SRNL analyzed samples from Tank 38H and Tank 43H to support ECP and CCP. The total uranium in the Tank 38H surface sample was 57.6 mg/L, while the sub-surface sample was 106 mg/L. The Tank 43H samples ranged from 50.0 to 51.9 mg/L total uranium. The U-235 percentage was consistent for all four samples at 0.62%. The total uranium and percent U-235 results appear consistent with recent Tank 38H and Tank 43H uranium measurements. The Tank 38H plutonium results show a large difference between the surface and sub-surface sample concentrations and somewhat higher concentrations than previous samples. The Pu-238 concentration is more than forty times higher in the Tank 38H sub-surface sample than the surface sample. The surface and sub-surface Tank 43H samples contain similar plutonium concentrations and are within the range of values measured on previous samples. The four samples analyzed show silicon concentrations somewhat higher than the previous sample with values ranging from 104 to 213 mg/L.

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Analysis of tank 38H (HTF-38-17-18, -19) and tank 43H (HTF-43-17-20, -21) samples for support of the enrichment control and corrosion control programs

SRNL analyzed samples from Tank 38H and Tank 43H to support ECP and CCP. The total uranium in the Tank 38H samples ranged from 53.7 mg/L for the surface sample to 57.0 mg/L in the sub-surface sample. The Tank 43H samples showed uranium concentrations of 46.2 mg/L for the surface sample and 45.7 mg/L in the sub-surface sample. The U-235 percentage was 0.63% in the Tank 38H samples and 0.62% in the Tank 43H samples. The total uranium and percent U-235 results appear consistent with recent Tank 38H and Tank 43H uranium measurements. The plutonium results for the Tank 38H surface sample are slightly higher than recent sample results, while the Tank 43H plutonium results are within the range of values measured on previous samples. The Cs-137 results for the Tank 38H surface and subsurface samples are slightly higher than the concentrations measured in recent samples. The Cs-137 results for the two Tank 43H samples are within the range of values measured on previous samples. The comparison of the sum of the cations in each sample versus the sum of the anions shows a difference of 23% for the Tank 38H surface sample and 18% for the Tank 43H surface sample. The four samples show silicon concentrations somewhat lower than the previous samples with values ranging from 80.2 to 105 mg/L.

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Existing Fortran interfaces to Trilinos in preparation for exascale ForTrilinos development

This report summarizes the current state of Fortran interfaces to the Trilinos library within several key applications of the Exascale Computing Program (ECP), with the aim of informing developers about strategies to develop ForTrilinos, an exascale-ready, Fortran interface software package within Trilinos. The two software projects assessed within are the DOE Office of Science's Accelerated Climate Model for Energy (ACME) atmosphere component, CAM, and the DOE Office of Nuclear Energy's core-simulator portion of VERA, a nuclear reactor simulation code. Trilinos is an object-oriented, C++ based software project, and spans a collection of algorithms and other enabling technologies such as uncertainty quantification and mesh generation. To date, Trilinos has enabled these codes to achieve large-scale simulation results, however the simulation needs of CAM and VERA-CS will approach exascale over the next five years. A Fortran interface to Trilinos that enables efficient use of programming models and more advanced algorithms is necessary. Where appropriate, the needs of the CAM and VERA-CS software to achieve their simulation goals are called out specifically. With this report, a design document and execution plan for ForTrilinos development can proceed.

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Analysis of Tank 38H (HTF-38-17-52, -53) and Tank 43H (HTF-43-17-54, -55) Samples for Support of the Enrichment Control and Corrosion Control Programs

SRNL analyzed samples from Tank 38H and Tank 43H to support ECP and CCP. The total uranium in the Tank 38H surface sample was 41.3 mg/L while the sub-surface sample was 43.5 mg/L. The Tank 43H samples contained total uranium concentrations of 28.5 mg/L in the surface sample and 28.1 mg/L in the sub-surface sample. The U-235 percentage ranged from 0.62% to 0.63% for the Tank 38H samples and Tank 43H samples. The total uranium and percent U-235 results in the table appear slightly lower than recent Tank 38H and Tank 43H uranium measurements. The plutonium results in the table show a large difference between the surface and sub-surface sample concentrations for Tank 38H. The Tank 43H plutonium results closely match the range of values measured on previous samples. The Cs-137 results for the Tank 38H surface and sub-surface samples show similar concentrations slightly higher than the concentrations measured in recent samples. The Cs-137 results for the two Tank 43H samples also show similar concentrations within the range of values measured on previous samples. The four samples show silicon concentrations somewhat lower than the previous samples with values ranging from 124 to 168 mg/L.

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LLVM Infrastructure and Tools Project Summary

This project works with the open source LLVM Compiler Infrastructure (http://llvm.org) to provide tools and capabilities that address needs and challenges faced by ECP community (applications, libraries, and other components of the software stack). Our focus is on providing a more productive development environment that enables (i) improved compilation times and code generation for parallelism, (ii) additional features/capabilities within the design and implementations of LLVM components for improved platform/performance portability and (iii) improved aspects related to composition of the underlying implementation details of the programming environment, capturing resource utilization, overheads, etc. -- including runtime systems that are often not easily addressed by application and library developers.

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Analysis of Tank 38H (HTF-38-18-43, -44) and Tank 43H (HTF-43-18-41, -42) Samples for Support of the Enrichment Control and Corrosion Control Programs

SRNL analyzed samples from Tank 38H and Tank 43H to support ECP and CCP. The total uranium in the Tank 38H surface sample was 38.8 mg/L while the sub-surface sample was 35.7 mg/L. The Tank 43H samples contained total uranium concentrations of 27.5 mg/L in the surface sample and 23.4 mg/L in the sub-surface sample. The U-235 weight fraction ranged from 0.62% to 0.63% for the Tank 38H samples and Tank 43H samples. The total uranium concentrations in the table are reasonably consistent with recent Tank 38H/43H sample uranium measurements. The plutonium results in the table are consistent with the range of concentrations measured in recent samples from these tanks with the exception of the Pu-238 value measured in the Tank 43H sub-surface sample. The Pu-238 in the Tank 43H sub-surface sample is higher than any recent measurement by a factor of two. The Cs-137 results show slightly lower concentrations in the surface samples versus the sub-surface samples from each tank. The non-radioactive components of the samples show some differences between the surface and sub-surface samples for each tank.

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Analysis of Tank 38H (HTF-38-18-43,-44) and Tank 43H (HTF-43-18-41, -42) Samples for Support of the Enrichment Control and Corrosion Control Programs

SRNL analyzed samples from Tank 38H and Tank 43H to support ECP and CCP. The total uranium in the Tank 38H surface sample was 38.8 mg/L while the sub-surface sample was 35.7 mg/L. The Tank 43H samples contained total uranium concentrations of 27.5 mg/L in the surface sample and 23.4 mg/L in the sub-surface sample. The U-235 weight fraction ranged from 0.62% to 0.63% for the Tank 38H samples and Tank 43H samples. The total uranium concentrations in the table are reasonably consistent with recent Tank 38H/43H sample uranium measurements. The plutonium results in t he table are consistent with the range of concentrations measured in recent samples from these tanks with the exception of the Pu-238 value measured in the Tank 43H sub-surface sample. The Pu-238 in the Tank 43H sub-surface sample is higher than any recent measurement by a factor of two. The Cs-137 reslts show slightly lower concentrations in the surface samples versus the sub-surface samples from each tank. The non-radioactive components of the samples show some differences between the surface and sub-surface samples for each tank.

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WBS STPR 04 Milestone 4 Report

This report documents the completion of milestone STPRO4-4 Kokkos back-ends research, collaborations, development, optimization, and documentation. The Kokkos team updated its existing backend to support the software stack and hardware of DOE's Sierra, Summit and Astra machines. They also collaborated with ECP PathForward vendors on developing backends for possible exa-scale architectures. Furthermore, the team ramped up its engagement with the ISO/C++ committee to accelerate the adoption of features important for the HPC community into the C++ standard.

97 MATHEMATICS AND COMPUTING↗

WBS STPR 04 Milestone 4 Report

This report documents the completion of milestone STPRO4-4 Kokkos back-ends research, collaborations, development, optimization, and documentation. The Kokkos team updated its existing backend to support the software stack and hardware of DOE's Sierra, Summit and Astra machines. They also collaborated with ECP PathForward vendors on developing backends for possible exa-scale architectures. Furthermore, the team ramped up its engagement with the ISO/C++ committee to accelerate the adoption of features important for the HPC community into the C++ standard.

97 MATHEMATICS AND COMPUTING↗

Analysis of Tank 38H (HTF-38-18-78, -79) and Tank 43H (HTF-43-18-80, -81, -83) Samples for Support of the Enrichment Control and Corrosion Control Programs

SRNL analyzed samples from Tank 38H and Tank 43H to support ECP and CCP. Compared with recent samples, the surface and sub-surface samples from Tank 38H show much lower concentrations of most species analyzed except for silicon. The Tank 38H samples show stratification in the tank with the concentration of species in the surface sample being much lower than in the sub-surface sample and both samples being much lower than recent results. The Tank 43H surface and two sub-surface samples generally showed consistent results across the three samples and compare well with recent analyses. The lowest sub-surface sample from Tank 43H contained slightly higher concentrations of uranium and plutonium likely due to the presence of a small amount of dark sludge solids in the sample.

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