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At least 91 records · Page 5

Generating Performance Models for Irregular Applications

Many applications have irregular behavior --- non-uniform input data, input-dependent solvers, irregular memory accesses, unbiased branches --- that cannot be captured using today's automated performance modeling techniques. We describe new hierarchical critical path analyses for the \Palm model generation tool. To create a model's structure, we capture tasks along representative MPI critical paths. We create a histogram of critical tasks with parameterized task arguments and instance counts. To model each task, we identify hot instruction-level sub-paths and model each sub-path based on data flow, instruction scheduling, and data locality. We describe application models that generate accurate predictions for strong scaling when varying CPU speed, cache speed, memory speed, and architecture. We present results for the Sweep3D neutron transport benchmark; Page Rank on multiple graphs; Support Vector Machine with pruning; and PFLOTRAN's reactive flow/transport solver with domain-induced load imbalance.

analytical performance models↗

GASNet-EX Memory Kinds: Support for Device Memory in PGAS Programming Models

There is an emerging need for adaptive, lightweight communication in irregular HPC applications at exascale, where GPU accelerators provide the majority of available compute cycles. To address this need, Lawrence Berkeley National Lab is developing a programming system to support distributed-memory HPC application development using the Partitioned Global Address Space (PGAS) model. This work includes two major components: UPC++ and GASNet-EX. UPC++ is a C++ template library providing Remote Memory Access (RMA) and Remote Procedure Call (RPC) communication interfaces. GASNet-EX is a portable, high-performance communication middleware library, used by the implementations of UPC++ and many other PGAS programming models. We describe recent advances in GASNet-EX to efficiently implement zero-copy Remote Memory Access (RMA) communication to and from memory on accelerator devices such as GPUs. We demonstrate performance improvements via benchmark results from UPC++ (on Summit) and the Legion programming system (on DGX-1), both using GASNet-EX for communication.

Hargrove, Paul H↗

Performance upgrades to the MCNP6 burnup capability for large scale depletion calculations

The first MCNP based inline Monte Carlo depletion capability was officially released from the Radiation Safety Information and Computational Center as MCNPX 2.6.0. With the merger of MCNPX and MCNP5, MCNP6 combined the capability of both simulation tools, as well as providing new advanced technology, in a single radiation transport code. The new MCNP6 depletion capability was first showcased at the International Congress for Advancements in Nuclear Power Plants (ICAPP) meeting in 2012. At that conference the new capabilities addressed included the combined distributive and shared memory parallel architecture for the burnup capability, improved memory management, physics enhancements, and new predictability as compared to the H.B Robinson Benchmark. At Los Alamos National Laboratory, a special purpose cluster named “tebow,” was constructed such to maximize available RAM per CPU, as well as leveraging swap space with solid state hard drives, to allow larger scale depletion calculations (allowing for significantly more burnable regions than previously examined). As the MCNP6 burnup capability was scaled to larger numbers of burnable regions, a noticeable slowdown was realized.This paper details two specific computational performance strategies for improving calculation speedup: (1) retrieving cross sections during transport; and (2) tallying mechanisms specific to burnup in MCNP. To combat this slowdown new performance upgrades were developed and integrated into MCNP6 1.2.

42 ENGINEERING↗

Conservative projection-based data-driven model order reduction of a fluid-kinetic spectral solver

Kinetic simulations are computationally intensive due to six-dimensional phase space discretization. Many kinetic spectral solvers use the asymmetrically weighted Hermite expansion due to its conservation and fluid-kinetic coupling properties, i.e., the lower-order Hermite moments capture and describe the macroscopic fluid dynamics, and higher-order Hermite moments describe the microscopic kinetic dynamics. We leverage this structure by developing a parametric data-driven reduced-order model based on the proper orthogonal decomposition, which projects the higher-order kinetic moments while retaining the fluid moments intact. We demonstrate analytically and numerically that the method ensures local and global mass, momentum, and energy conservation. The numerical results show that the proposed method effectively replicates the high-dimensional spectral simulations at a fraction of the computational cost and memory, as validated on the weak Landau damping and two-stream instability benchmark problems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Design and Performance of Kokkos Staging Space toward Scalable Resilient Application Couplings

With the growing number of applications designed for heterogeneous HPC devices, application programmers and users are finding it challenging to compose scalable workflows as ensembles of these applications, that are portable, performant and resilient. The Kokkos C++ library has been designed to simplify this cumbersome procedure by providing an intra-application uniform programming model and portable performance. However, assembling multiple Kokkos-enabled applications into a complex workflow is still a challenge. Although Kokkos enables a uniform programming model, the inter-application data exchange still remains a challenge from both performance and software development cost perspectives. In order to address this issue, we propose Kokkos data staging memory space, an extension of Kokkos' data abstraction (memory space) for heterogeneous computing systems. This new abstraction allows to express data on a virtual shared-space for multiple Kokkos applications, thus extending Kokkos to support inter-application data exchange to build an efficient application workflow. Additionally, we study the effectiveness of asynchronous data layout conversions for applications requiring different memory access patterns for the shared data. Our preliminary evaluation with a synthetic benchmark indicate the effectiveness of this conversion adapted to three different scenarios representing access frequency and use patterns of the shared data.

97 MATHEMATICS AND COMPUTING↗

Performance Improvements for the Griffin Transport Solvers

Griffin is a Multiphysics Object-Oriented Simulation Environment based reactor multiphysics analysis application jointly developed by Idaho National Laboratory and Argonne National Laboratory. Griffin includes a variety of deterministic radiation transport solvers for fixed source, k-eigenvalue, adjoint, and subcritical multiplication, as well as transient solvers for point-kinetics, improved quasi-static, and spatial dynamics. A code assessment performed in FY-20 identified two significant issues with the transport solvers in Griffin: first, the primary heterogeneous SN (discrete ordinates) transport solver based on continuous finite element methods required significant mesh refinement and higher memory usage compared to solvers based on the method of characteristic for equivalent accuracy. Second, the homogeneous PN (spherical harmonics expansion) transport solver did not adequately support polynomial refinement, which is a feature usually required for problems with spatial homogenization and pronounced streaming, typical in fast or gas-cooled reactor systems. To address the first issue, the development effort focused on the more promising discontinuous finite element method (DFEM)-based SN transport solver in Griffin. The addition of an asynchronous parallel transport sweeper and coarse mesh finite difference (CMFD) acceleration have rendered a superior heterogeneous SN transport capability for multiphysics problems that requires far less computing resources in terms of both CPU time and memory usage. This is demonstrated with typical thermal- and fast-spectrum reactor benchmark problems, including 2D Transient Reactor Test, 3D Advanced Burner Test Reactor (ABTR), and 2D and 3D Empire microreactor. For the second issue, the development effort focused on a new transport solver based on the hybrid finite element PN method (HFEM-PN), equivalent to the variational nodal method, as well as a new diffusion solver based on HFEM-Diffusion. This solver is intended for homogenized domains with multiphysics coupling (i.e., supports mesh displacement, seamless temperature feedback, etc.). Initial calculations with the HFEM-Diffusion implementation show very good parallel efficiency for the residual evaluations with the 2D ABTR benchmark. A future development effort will be centered on further improvements to the CMFD, HFEM-PN, and DFEM diffusion solvers to ensure Griffin meets performance and software quality assurance requirements for advanced reactor design and analysis.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Comprehensive assessment of deep reinforcement learning approaches for economic dispatch in nuclear-driven microgrids

As the electrical grid integrates more variable renewable energy sources such as wind and solar, the demand for distributed and flexible systems to address this increased variability becomes critical. Nuclear-driven microgrids provide a promising solution by offering stable generation to complement intermittent renewables, ensuring grid reliability and operating efficiency. This paper proposes a recurrent deep reinforcement learning framework for optimal economic dispatch in a nuclear-powered microgrid integrating renewable energy sources, small modular reactors, battery storage systems, and balance-of-plant dynamics. A three-agent control architecture is developed, where demand and renewable energy agents act as forecasters, and a reinforcement learning-based dispatch agent performs real-time energy allocation. A nonlinear programming formulation is first used to generate an optimal baseline for benchmarking. The proposed dispatch controller, based on Proximal Policy Optimization enhanced with Long Short-Term Memory networks, exploits temporal correlations in system dynamics by taking advantage of the time series used as inputs to improve policy robustness under uncertainty. Comparative analysis against established deep reinforcement learning methods, including Proximal Policy Optimization with a feedforward architecture, Soft Actor-Critic, and Twin Delayed Deep Deterministic Policy Gradient, demonstrates superior performance. Numerical results indicate that the proposed controller achieves a 0.39% cost reduction relative to the nonlinear programming benchmark and outperforms other learning-based methods by generating additional revenue of up to 0.35%. All reinforcement learning controllers compute dispatch actions in less than 0.3 s, resulting in a computational speedup of more than three orders of magnitude over the nonlinear programming baseline. The findings of this paper highlight their applicability for real-time operation and control in nuclear-integrated microgrids under volatile operating conditions.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Optimizing point‐to‐point communication between adaptive MPI endpoints in shared memory

Summary Adaptive MPI is an implementation of the MPI standard that supports the virtualization of ranks as user‐level threads, rather than OS processes. In this work, we optimize the communication performance of AMPI based on the locality of the endpoints communicating within a cluster of SMP nodes. We differentiate between point‐to‐point messages with both endpoints co‐located on the same execution unit and point‐to‐point messages with both endpoints residing in the same process but not on the same execution unit. We demonstrate how the messaging semantics of Charm++ enable and hinder AMPI's implementation in different ways, and we motivate extensions to Charm++ to address the limitations. Using the OSU micro‐benchmark suite, we show that our locality‐aware design offers lower latency, higher bandwidth, and reduced memory footprint for applications.

White, Sam↗

Seasonal forecasting skill for the High Mountain Asia region in the Goddard Earth Observing System

Seasonal variability of the global hydrologic cycle directly impacts human activities, including hazard assessment and mitigation, agricultural decisions, and water resources management. This is particularly true across the High Mountain Asia (HMA) region, where availability of water resources can change depending on local seasonality of the hydrologic cycle. Forecasting the atmospheric states and surface conditions, including hydrometeorologically relevant variables, at subseasonal-to-seasonal (S2S) lead times of weeks to months is an area of active research and development. NASA's Goddard Earth Observing System (GEOS) S2S prediction system has been developed with this research goal in mind. Here, we benchmark the forecast skill of GEOS-S2S (version 2) hydrometeorological forecasts at 1–3-month lead times in the HMA region, including a portion of the Indian subcontinent, during the retrospective forecast period, 1981–2016. To assess forecast skill, we evaluate 2 m air temperature, total precipitation, fractional snow cover, snow water equivalent, surface soil moisture, and terrestrial water storage forecasts against the Modern-Era Retrospective analysis for Research and Applications, Version 2 (MERRA-2) and independent reanalysis data, satellite observations, and data fusion products. Anomaly correlation is highest when the forecasts are evaluated against MERRA-2 and particularly in variables with long memory in the climate system, likely due to the similar initial conditions and model architecture used in GEOS-S2S and MERRA-2. When compared to MERRA-2, results for the 1-month forecast skill range from an anomaly correlation of R anom =0.18 for precipitation to R anom =0.62 for soil moisture. Anomaly correlations are consistently lower when forecasts are evaluated against independent observations; results for the 1-month forecast skill range from R anom =0.13 for snow water equivalent to R anom =0.24 for fractional snow cover. We find that, generally, hydrometeorological forecast skill is dependent on the forecast lead time, the memory of the variable within the physical system, and the validation dataset used. Overall, these results benchmark the GEOS-S2S system's ability to forecast HMA hydrometeorology.

54 ENVIRONMENTAL SCIENCES↗

Performance and Energy Usage of Workloads on KNL and Haswell Architectures. In: High Performance Computing Systems. Performance Modeling, Benchmarking, and Simulation

Manycore architectures are an energy-efficient step towards exascale computing within a constrained power budget. The Intel Knights Landing (KNL) manycore chip is a specific example of this and has seen early adoption by a number of HPC facilities. It is therefore important to understand the performance and energy usage characteristics of KNL. In this paper, we evaluate the performance and energy efficiency of KNL in contrast to the Xeon (Haswell) architecture for applications representative of the workload of users at NERSC. We consider the optimal MPI/OpenMP configuration of each application and use the results to characterize KNL in contrast to Haswell. As well as traditional DDR memory, KNL contains MCDRAM and we also evaluate its efficacy. Our results show that, averaged over our benchmarks, KNL is 1.84 × more energy efficient than Haswell and has 1.27 × greater performance.

Benchmarking↗

Scaling Graph Community Detection on the Tilera Many-core Architecture

In an era when power constraints and data movement are proving to be significant barriers for the application of high-end computing, the Tilera many-core architecture offers a low-power platform exhibiting many important characteristics of future systems, including a large number of simple cores, a sophisticated network-on-chip, and fine-grained control over memory and caching policies. While this emerging architecture has been previously studied for structured compute-intensive kernels, benchmarking the platform for data-bound, irregular applications present significant challenges that have remained unexplored. Community detection is an advanced prototypical graph-theoretic operation with applications in numerous scientific domains including life sciences, cyber security, and power systems. In this work, we explore multiple design strategies toward developing a scalable tool for community detection on the Tilera platform. Using several memory layout and work scheduling techniques we demonstrate speedups of up to 46x on 36 cores of the Tilera TileGX36 platform over the best serial implementation, and also show results that have comparable quality and performance to mainstream x86 platforms. To the best of our knowledge this is the first work addressing graph algorithms on the Tilera platform. This study demonstrates that through careful design space exploration, low-power many-core platforms like Tilera can be effectively exploited for graph algorithms that that embody all the essential characteristics of an irregular application.

community detection↗

Convergence study of wakefield simulations with GdfidL and ECHO3D

The interaction of charged particle beams with vacuum chamber components gives rise to electromagnetic wakefields, whose frequency-domain representation is known as beam coupling impedance. Geometric impedance arising from discontinuities and transitions in the vacuum chamber is the focus of this study. Minimizing this impedance is essential to mitigate adverse collective effects in modern storage rings operating with high-intensity particle beams. Accurate and reliable impedance simulations is a key factor of the vacuum chamber design. This paper presents the results of a convergence study of two widely used electromagnetic solvers, GdfidL and ECHO3D, applied to key vacuum-chamber components of the National Synchrotron Light Source II (NSLS-II) storage ring. Detailed comparisons are performed for several geometries, including flange absorbers, RF bellows, button-type beam position monitors, and an in-vacuum undulator (IVU). The results show notable differences in convergence and computational efficiency between the two codes. While GdfidL provides highly resolved results and serves as a common benchmark tool, ECHO3D yields consistent results with coarser meshes, significantly reducing simulation time and memory demands. Simulations with a full-geometry IVU model demonstrate that simplified taper-transition models can miss important impedance contributions. In conclusion, these findings provide practical guidelines for efficient and accurate impedance modeling to optimize design of vacuum chamber components for accelerators.

36 MATERIALS SCIENCE↗

A parallel, distributed memory implementation of the adaptive sampling configuration interaction method

The many-body simulation of quantum systems is an active field of research that involves several different methods targeting various computing platforms. Many methods commonly employed, particularly coupled cluster methods, have been adapted to leverage the latest advances in modern high-performance computing. Selected configuration interaction (sCI) methods have seen extensive usage and development in recent years. However, the development of sCI methods targeting massively parallel resources has been explored only in a few research works. Here, we present a parallel, distributed memory implementation of the adaptive sampling configuration interaction approach (ASCI) for sCI. In particular, we will address the key concerns pertaining to the parallelization of the determinant search and selection, Hamiltonian formation, and the variational eigenvalue calculation for the ASCI method. Load balancing in the search step is achieved through the application of memory-efficient determinant constraints originally developed for the ASCI-PT2 method. The presented benchmarks demonstrate near optimal speedup for ASCI calculations of Cr 2 (24e, 30o) with 10 6 , 10 7 , and 3 × 10 8 variational determinants on up to 16 384 CPUs. Importantly, to the best of the authors’ knowledge, this is the largest variational ASCI calculation to date.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Optimized low-depth quantum circuits for molecular electronic structure using a separable-pair approximation

We present a classically tractable model that leads to optimized low-depth quantum circuits leveraging separable-pair approximations. The obtained circuits are well suited as a baseline circuit for emerging quantum hardware and can, in the long term, provide significantly improved initial states for quantum algorithms. The associated wave functions can be represented with linear memory requirement, which allows classical optimization of the circuits and naturally defines a minimum benchmark for quantum algorithms. In this work we employ directly determined pair-natural orbitals within a basis-set-free approach. This leads to accurate representation of the one- and many-body parts for weakly correlated systems and we explicitly illustrate how the model can be integrated into other quantum algorithms for stronger correlated systems.

74 ATOMIC AND MOLECULAR PHYSICS↗

Milestone M1 Report: HBM2/3 Evaluation on Many-core CPU WBS 2.4, Milestone ECP-MT-1000

In HIHE01-1, "Evaluate a PathForward/Facilities memory-relevant performance study/analysis," we conducted a focused study on the performance differences between HBM2 and HBM3 as revealed through execution of representative benchmarks. We used measurements on an existing many-core system, Knight's Landing (KNL), to calibrate simulator settings, and then performed Structural Simulation Toolkit (SST) simulations of KNL-like CPUs that access future high bandwidth memories. This report documents our findings.

97 MATHEMATICS AND COMPUTING↗

SharP: Towards Programming Extreme-Scale Systems with Hierarchical Heterogeneous Memory

The pre-exascale systems are expected to have a significant amount of hierarchical and heterogeneous on-node memory, and this trend of system architecture in extreme-scale systems is expected to continue into the exascale era. Along with hierarchical-heterogeneous memory, the system typically has a high-performing network and a compute accelerator. This system architecture is not only effective for running traditional High Performance Computing (HPC) applications (Big-Compute), but also running data-intensive HPC applications and Big-Data applications. As a consequence, there is a growing desire to have a single system serve the needs of both Big-Compute and Big-Data applications. Though the system architecture supports the convergence of the Big-Compute and Big-Data, the programming models have yet to evolve to support either hierarchical-heterogeneous memory systems or the convergence. In this work, we propose and develop the programming abstraction called SHARed data-structure centric Programming abstraction (SharP) to address both of these goals, i.e., provide (1) a simple, usable, and portable abstraction for hierarchical-heterogeneous memory and (2) a unified programming abstraction for Big-Compute and Big-Data applications. To evaluate SharP, we implement a Stencil benchmark using SharP, port QMCPack, a petascale-capable application, and adapt Memcached ecosystem, a popular Big-Data framework, to use SharP, and quantify the performance and productivity advantages. Additionally, we demonstrate the simplicity of using SharP on different memories including DRAM, High-bandwidth Memory (HBM), and non-volatile random access memory (NVRAM).

97 MATHEMATICS AND COMPUTING↗

Multi-node and Multi-core Performance Studies of a Monte Carlo code RMC

Over the past 15 years the architecture of high-performance computing systems has become increasingly heterogeneous with individual computing cores being subdivided into nodes and even auxiliary co-processing units such as graphics processing units or the Intel many integrated core co-processors. In fact, future computer platforms is moving toward a larger number of nodes and cores with lower memory available per node. Today, several production Monte Carlo codes use some types of hybrid parallelism strategy that makes use of shared-memory parallelism within a computing node and message-passing parallelism between nodes, which enables the codes to utilize available computing resources as much as possible, both among and within computing nodes on a cluster. The so-called hybrid parallelization is also possible with Reactor Monte Carlo Code RMC by activating both MPI and OpenMP parallel algorithms together. On HPC' which typically consists of several or several-ten thousand nodes equipping 16-32 computing intra-cores per node, simulation of RMC can be carried out in the hybrid parallelization with the MPI inter-node parallelization and the OpenMP intra-node parallelization. RMC has adopted a hybrid message-passing and shared-memory approach to parallelism, which enables the code to utilize available computing resources, both among and within computing nodes on a cluster. Shared-memory parallelism is especially valuable for large-model simulations because it enables multiple compute cores within a node to share common model information such as the geometry description, material, cross section and tally data, thus reducing the memory usage per processor. The calculation on the Tianhe-2 supercomputer took 6144 cores, resulting in a rate of 173,314,000 neutrons/minute for BEAVRS benchmark. While pin-wise full core H-M benchmark burnup calculations with millions of depletion regions was selected using MPI/OpenMP parallelism, the speed of 6,144 cores reach 1,843,200 burnable regions per minute. Keeping up with the continuing trend for increases in the number of computing resources within modern HPC systems is a significant challenge for teams that develop and maintain high-performance MC radiation transport solvers. order to address this challenge, RMC has adopted a hybrid message-passing and shared-memory approach to parallelism, which enables the code to utilize available computing resources, both among and within computing nodes on a cluster. Shared-memory parallelism is especially valuable for large-model simulations because it enables multiple compute cores within a node to share common model information such as the geometry description, material and composition definitions, and cross section data, thus reducing the memory usage per processor. The parallel performance has been studied by using two complex and representative benchmarks, H-M and BEAVRS benchmark. All simulations were run on Intel Xeon E5-2692 12 core, 2.2 GHz processors at MilkyWay-2 Super Computer with up to 12,288 available computing cores. While employing MPI parallelism, excellent parallel efficiency is achieved even above 12,000 processors and RMC reaches the parallel efficiency of 96% on 12,288 cores for the pin-by-pin computation of the BEAVRS benchmark. While BEAVRS criticality benchmark was selected using MPI/OpenMP parallelism, the speed of 6,144 cores reach 173,314,000 particles per minute. While pin-wise full core H-M benchmark burnup calculations with millions of depletion regions was selected using MPI/OpenMP parallelism, the speed of 6,144 cores reach 1,843,200 burnable regions per minute. Results from these studies demonstrate that RMC, using the hybrid parallel model described in this paper, is able to handle pin-wise full core burnup calculations with millions of depletion regions and scales well through thousands of processors. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

The New MCNP6 Depletion Capability

The first MCNP based inline Monte Carlo depletion capability was officially released from the Radiation Safety Information and Computational Center as MCNPX 2.6.0. Both the MCNP5 and MCNPX codes have historically provided a successful combinatorial geometry based, continuous energy, Monte Carlo radiation transport solution for advanced reactor modeling and simulation. However, due to separate development pathways, useful simulation capabilities were dispersed between both codes and not unified in a single technology. MCNP6, the next evolution in the MCNP suite of codes, now combines the capability of both simulation tools, as well as providing new advanced technology, in a single radiation transport code. We describe here the new capabilities of the MCNP6 depletion code dating from the official RSICC release MCNPX 2.6.0, reported previously, to the now current state of MCNP6. NEA/OECD benchmark results are also reported. The MCNP6 depletion capability enhancements beyond MCNPX 2.6.0 reported here include: (1) new performance enhancing parallel architecture that implements both shared and distributed memory constructs; (2) enhanced memory management that maximizes calculation fidelity; and (3) improved burnup physics for better nuclide prediction. MCNP6 depletion enables complete, relatively easy-to-use depletion calculations in a single Monte Carlo code. The enhancements described here help provide a powerful capability as well as dictate a path forward for future development to improve the usefulness of the technology.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗