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At least 919 records · Page 51

Experimental and Theoretical Evaluation of Feed Flow Collar Design for Shell Fed Hollow Fiber Membrane Modules

An experimental and theoretical study of module collar design is presented here. Hollow fiber membranes are prepared by dip coating a poly(vinylidene) (PVDF) support with a polydimethylsiloxane (PDMS) gutter layer and a Pebax 2533 selective layer. Fiber bundles with a well-defined fiber packing are prepared using a 3D printed module. A parallel fiber bundle consisting of 4-9 uniformly spaced fibers is created with printed tabs that align the fibers and create a tubesheet. The tabs are sealed within a printed case that possesses a series of external ports for gas introduction and removal. Uniquely, both port location and the use of a collar to assist fluid distribution in the shell can be varied for the same fiber bundle. Experimental measurements are compared to computational fluid dynamics (CFD) simulations. The experimental module design allows high-fidelity representation of the fiber bundle and module case in the simulations. Comparisons between experiment and simulation are in good agreement over a broad range of experimental conditions. The detrimental effect of having ports located too close, leading to stagnation regions, is captured as well as the beneficial effects of using a collar for shell-side fluid distribution around the fiber bundle. Such results help validate the use of CFD to develop high-performance module designs.

Tran, Thien↗

Nonlinear Dynamics and Phase Space Manipulations of High-Brightness Beams

The project consisted of two main tasks. Each task had several specific aims. The three main objectives of Task 1 were: 1. Investigation of the flat beam technique to produce high transverse emittance ratio longitudinally-compressed bunches, 2. Exploration of a new chicane-like transverse-to-longitudinal phase space exchanger for precise pulse shaping and emittance exchange, 3. Applications of flat-beam with shaped current profile(s) to dielectric wakefield acceleration in an asymmetric waveguide. The outcome of our research was to performed details simulations of flat-beam generation and compression. Some preliminary experiment on flat-beam generation and compression were conducted at the FAST-IOTA injector in parallel to commissioning activities. Likewise, the longitudinal phase-space transformation was not fully explored; we participated in experiments conducted at the Argonne Wakefield Accelerator and especially introduced a simple transverse-shaping technique.

43 PARTICLE ACCELERATORS↗

Symmetric Indefinite Linear Solver Using OpenMP Task on Multicore Architectures

Recently, the Open Multi-Processing (OpenMP) standard has incorporated task-based programming, where a function call with input and output data is treated as a task. At run time, OpenMP's superscalar scheduler tracks the data dependencies among the tasks and executes the tasks as their dependencies are resolved. On a shared-memory architecture with multiple cores, the independent tasks are executed on different cores in parallel, thereby enabling parallel execution of a seemingly sequential code. With the emergence of many-core architectures, this type of programming paradigm is gaining attention-not only because of its simplicity, but also because it breaks the artificial synchronization points of the program and improves its thread-level parallelization. In this paper, we use these new OpenMP features to develop a portable high-performance implementation of a dense symmetric indefinite linear solver. Obtaining high performance from this kind of solver is a challenge because the symmetric pivoting, which is required to maintain numerical stability, leads to data dependencies that prevent us from using some common performance-improving techniques. To fully utilize a large number of cores through tasking, while conforming to the OpenMP standard, we describe several techniques. Our performance results on current many-core architectures-including Intel's Broadwell, Intel's Knights Landing, IBM's Power8, and Arm's ARMv8-demonstrate the portable and superior performance of our implementation compared with the Linear Algebra PACKage (LAPACK). The resulting solver is now available as a part of the PLASMA software package.

Computer Science↗

BCL: A Cross-Platform Distributed Data Structures Library

One-sided communication is a useful paradigm for irregular parallel applications, but most one-sided programming environments, including MPI's one-sided interface and PGAS programming languages, lack application-level libraries to support these applications. We present the Berkeley Container Library, a set of generic, cross-platform, high-performance data structures for irregular applications, including queues, hash tables, Bloom filters and more. BCL is written in C++ using an internal DSL called the BCL Core that provides one-sided communication primitives such as remote get and remote put operations. The BCL Core has backends for MPI, OpenSHMEM, GASNet-EX, and UPC++, allowing BCL data structures to be used natively in programs written using any of these programming environments. Along with our internal DSL, we present the BCL ObjectContainer abstraction, which allows BCL data structures to transparently serialize complex data types while maintaining efficiency for primitive types. We also introduce the set of BCL data structures and evaluate their performance across a number of high-performance computing systems, demonstrating that BCL programs are competitive with hand-optimized code, even while hiding many of the underlying details of message aggregation, serialization, and synchronization.

Brock, Benjamin↗

Multi-scale calculation based on dual domain material point method combined with molecular dynamics

This dissertation combines the dual domain material point method (DDMP) with molecular dynamics (MD) in an attempt to create a multi-scale numerical method to simulate materials undergoing large deformations with high strain rates. In these types of problems, the material is often in a thermodynamically non-equilibrium state, and conventional constitutive relations are often not available. In this method, the closure quantities, such as stress, at each material point are calculated from a MD simulation of a group of atoms surrounding the material point. Rather than restricting the multi-scale simulation in a small spatial region, such as phase interfaces, or crack tips, this multi-scale method can be used to consider non-equilibrium thermodynamic e ects in a macroscopic domain. This method takes advantage that the material points only communicate with mesh nodes, not among themselves; therefore MD simulations for material points can be performed independently in parallel. First, using a one-dimensional shock problem as an example, the numerical properties of the original material point method (MPM), the generalized interpolation material point (GIMP) method, the convected particle domain interpolation (CPDI) method, and the DDMP method are investigated. Among these methods, only the DDMP method converges as the number of particles increases, but the large number of particles needed for convergence makes the method very expensive especially in our multi-scale method where we calculate stress in each material point using MD simulation. To improve DDMP, the sub-point method is introduced in this dissertation, which provides high quality numerical solutions with a very small number of particles. The multi-scale method based on DDMP with sub-points is successfully implemented for a one dimensional problem of shock wave propagation in a cerium crystal. The MD simulation to calculate stress in each material point is performed in GPU using CUDA to accelerate the computation. The numerical properties of the multiscale method are investigated as well as the results from this multi-scale calculation are compared of particles needed for convergence makes the method very expensive especially in our multi-scale method where we calculate stress in each material point using MD simulation. To improve DDMP, the sub-point method is introduced in this dissertation, which provides high quality numerical solutions with a very small number of particles. The multi-scale method based on DDMP with sub-points is successfully implemented for a one dimensional problem of shock wave propagation in a cerium crystal. The MD simulation to calculate stress in each material point is performed in GPU using CUDA to accelerate the computation. The numerical properties of the multiscale method are investigated as well as the results from this multi-scale calculation are compared with direct MD simulation results to demonstrate the feasibility of the method. Also, the multi-scale method is applied for a two dimensional problem of jet formation around copper notch under a strong impact.

74 ATOMIC AND MOLECULAR PHYSICS↗

DIF3D-VARIANT 12.0: Updates and New Features

The DIF3D code has been a workhorse of fast reactor analysis work at Argonne National Laboratory for over 40 years. In 1995, a transport option called VARIANT was added to DIF3D to improve the flux solutions for fast reactor problems which we term DIF3D-VARIANT today. DIF3D-VARIANT performs nodal neutron transport calculations using P N or SP N theory in Cartesian and hexagonal two- and three-dimensional geometries. The limited computing capabilities of the time restricted DIF3D-VARIANT to use at most a 6 th order spatial approximation combined with a P3 flux approximation and P1 scattering kernel for a 33 group structure on most studied reactor problems. Computer capabilities have increased steadily since 1995 and today much larger space-angle-energy approximations are possible. This manuscript serves as an update to the theory section of the original DIF3D-VARIANT manual and details more than twenty years of changes made to DIF3D to make version 12 which was released on November 1 st , 2024. The primary focus of the initial work was to extend the space-angle approximations available in DIF3D-VARIANT such that the error due to transport approximations could be better understood. This work was started and completed in 2002 and marked the official version 10. Unfortunately, those higher order approximations could not be used at that time due to the memory constraints of the BPOINTER part of DIF3D (limited to 2 GB). In version 11, completed in 2012, BPOINTER was circumvented in DIF3D-VARIANT for the largest arrays by introducing a Fortran 90 module called LMA (Large Memory Array). This seamlessly replaces all of the functionality of the BPOINTER concept, but it allows 64 bit addressing for every array such that they can be larger than 2 GB. It is now common for DIF3D-VARIANT jobs to consume 50 GB of memory on modern workstations when using high order space-angle approximations and a large number of groups. Many improvements were made to version 11 from 2012 to 2022 when work to create version 12 started. For version 12, several parts of DIF3D were updated to improve performance and thread parallelism was introduced to further reduce the runtime. Numerous minor bugs were discovered in DIF3D-VARIANT as part of the process of creating the perturbation and sensitivity code PERSENT. All of these algorithmic problems were identified in the transition from version 10 to version 11 which prevented DIF3D-VARIANT from running efficiently and reliably. Firstly, the coarse mesh rebalance scheme would routinely diverge and a study detailed in this report demonstrates how it was also typically not effective. This is not a failure of the coarse mesh rebalance methodology, but a failure of its implementation in DIF3D-VARIANT for hexagonal geometries. The fission source extrapolation algorithm was also found to be unreliable on larger group structure problems, leading to divergence in some cases and a negligible improvement in performance overall. Finally, the “Omega” acceleration applied to the partial current solver routine of DIF3D-VARIANT was found to cause DIF3D-VARIANT to converge to the wrong answer. To resolve these issues, both the coarse mesh rebalance and fission source extrapolation were permanently disabled in version 11. The Tchebychev acceleration was put in as a temporary reliable alternative but it is generally inferior to coarse mesh rebalance or coarse mesh finite difference. For the Omega acceleration, the factor was restricted to guarantee that it would not cause follow-on errors in PERSENT. Due to limited funding to support maintenance and development of DIF3D in the last 10 years, no effort was spent since to resolve the outer iteration acceleration. Except for the threading work, all of the changes discussed in this manuscript refer to changes made between version 10 and version 11. Performance comparisons are done to demonstrate the improvements from version 9 to version 12. As will be demonstrated, the updated versi

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

PIPER: Performance Insights for Programmers and Exascale Runtimes

During the lifetime of the project, the PIPER at the University of Utah worked in collaboration with the team from the partner institutions to establish a set of software tools for analyzing and improving the performance parallel computing tools. These activities complement and complete the work performed by the other X-Stack 2 projects with the definition of a common data models and computing infrastructures, which have been a central element in the targeted performance analysis pipeline and new programming models. The University of Utah team have focused mainly on developing data analysis and visualization systems to facilitate exploration, comparison and evaluation of the behavior and performance of complex algorithms in modern HPC infrastructures. This is involved several demonstrations of the performance achieved and presentation of the results in a way that facilitates the users understand bottlenecks and ways to overcome them. One major focus of the University of Utah activities has been the analysis of the performance characteristics of Fat-Tree and Dragonfly topology networks. The work involved the development of practical visualization systems especially in collaboration with the team at LLNL, and published several papers and gave invited talks at prestigious venues such as the Salishan Conference on High-Speed Computing or the International Conference on High Performance Computing, Data, and Analytics. In addition, the university of Utah team has advanced the core activities on analyzing the performance characteristics of I/O and other data movement systems and their practical use for scaling Uintah and other simulation codes poised for use in the exascale computing environments of the future.

42 ENGINEERING↗

PFLOTRAN: Reactive Flow & Transport Code for Use on Laptops to Leadership-Class Supercomputers. In: Groundwater Reactive Transport Models

PFLOTRAN, a next-generation reactive flow and transport code for modeling subsurface processes, has been designed from the ground up to run efficiently on machines ranging from leadership-class supercomputers to laptops. Based on an object-oriented design, the code is easily extensible to incorporate additional processes. It can interface seamlessly with Fortran 9X, C and C++ codes. Domain decomposition parallelism is employed, with the PETSc parallel framework used to manage parallel solvers, data structures and communication. Features of the code include a modular input file, implementation of high-performance I/O using parallel HDF5, ability to perform multiple realization simulations with multiple processors per realization in a seamless manner, and multiple modes for multiphase flow and multicomponent geochemical transport. Chemical reactions currently implemented in the code include homogeneous aqueous complexing reactions and heterogeneous mineral precipitation/dissolution, ion exchange, surface complexation and a multirate kinetic sorption model. PFLOTRAN has demonstrated petascale performance using 217 processor cores on problems composed of over 2 billion degrees of freedom. The code is currently being applied to simulate uranium transport at the Hanford 300 Area and CO2 sequestration in deep geologic formations.

carbon sequestration↗

Idiomatic Correctness-Checking via Julienne in Fortran 2023

This paper presents a unified approach to unit testing and runtime assertion checking using Fortran 2023. The paper describes the support for our approach in the Julienne framework. Julienne leverages recent Fortran standards to implement object-oriented design patterns, support testing parallel programs, and implement functional programming patterns in order to craft idioms inspired by natural-language expressions. The presented idioms employ novel operators to write expressions that evaluate to a test-diagnosis object encapsulating two components: (1) the test outcome or assertion outcome and (2) an automatically generated diagnostic string. Two other novel aspects of the approach include (1) the ability to enforce assertions inside pure procedures and (2) the ability to output rich diagnostic information inside pure procedures during error termination when assertions fail. The latter capability mitigates against a reason that Fortran programmers commonly cite for not writing pure procedures: difficulty obtaining useful program output inside pure procedures when debugging code. This paper demonstrates how the adoption of the proposed idioms leads naturally to a unifying theme across two otherwise disparate technologies: unit testing and runtime assertion checking. Finally, this paper describes the usage of the Julienne testing framework for writing unit tests and assertions in the Matcha high-performance computing application and the Fiats deep learning library.

Rouson, Damian↗

AUTOMATIC LIMIT SURFACE SEARCH FOR PWR TRANSIENTS BY RELAP5-3D/RAVEN CODES

Deterministic safety analysis of nuclear power plants can be improved by applying modern algorithms and codes exploiting machine learning and parallel computing. In this paper we show the application of some of these advanced methodologies for the determination of limit surfaces. A limit surface is an n-dimensional surface describing the plant status, e.g. identifying, as function of selected plant parameters, the boundaries between failed and safe conditions for the core fuel. Using the RELAP5-3D system thermal-hydraulic code coupled to the RAVEN statistical-analysis code, we show how to apply machine-learning algorithms (near-neighbor, support-vector machine, etc.) for determining relevant limit surfaces for PWR station-blackout and loss of offsite power. As a first step, a set of training simulations is run to sample the nuclear power plant responses. Those calculations are used to train a Reduced-Order-Model (ROM), which RAVEN then uses for determining an approximated limit surface. Verification of the guessed limit surface is then automatically performed and calculation is terminated depending by the chosen convergence criteria. The combination of High Performance Computing (HPC) and ROMs allow a remarkable reduction of the time required for the surface determination. RAVEN performs also the automatic data collection of the output of the numerous runs, thus easing the workload of the safety analyst. Finally, using RAVEN “Ensamble Forward” sampling technique, we show how to inform the limit surface calculations with some of the code and input uncertainties.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Exploring DataVortex Systems for Irregular Applications

Emerging applications for data analytics and knowledge discovery typically have irregular or unpredictable communication patterns that do not scale well on parallel systems designed for traditional bulk-synchronous HPC applications. New network architectures that focus on minimizing (short) message latencies, rather than maximizing (large) transfer bandwidths, are emerging as possible alternatives to better support those applications with irregular communication patterns. We explore a system based upon one such novel network architecture, the Data Vortex interconnection network, and examine how this system performs by running benchmark code written for the Data Vortex network, as well as a reference MPI-over- Infiniband implementation, on the same cluster.

Data Vortex, High-Performance Computing, Networkin↗

Characterization and Optimization of the Fitting of Quantum Correlation Functions

This case study presents a characterization and optimization of an application code for extracting parton distribution functions from high energy electron-proton scattering data. Profiling this application code reveals that the phase-space density computation accounts for 93% of the overall execution time for a single iteration on a single core. When executing multiple iterations in parallel on a multicore system, the application spends 78% of its overall execution time idling due to load imbalance. We address these issues by first transforming the application code from Python to C++ and then tackling the application load imbalance via a hybrid scheduling strategy that combines dynamic and static scheduling. These techniques result in a 62% reduction in CPU idle time and a 2.46x speedup in overall execution time per node. In addition, the typically enabled power-management mechanisms in supercomputers (e.g., AMD Turbo Core, Intel Turbo Boost, and RAPL) can significantly impact intra-node scalability when more than 50% of the CPU cores are used. This finding underscores the importance of understanding system interactions with power management, as they can adversely impact application performance, and highlights the necessity of intra-node scaling tests to identify performance degradation that inter-node scaling tests might otherwise overlook.

Chuang, Pi-Yueh [Virginia Tech,Dept. of Computer S↗

ISAVS: Interactive Scalable Analysis and Visualization System

Modern science is inundated with ever increasing data sizes as computational capabilities and image acquisition techniques continue to improve. For example, simulations are tackling ever larger domains with higher fidelity, and high-throughput microscopy techniques generate larger data that are fundamental to gather biologically and medically relevant insights. As the image sizes exceed memory, and even sometimes local disk space, each step in a scientific workflow is impacted. Current software solutions enable data exploration with limited interactivity for visualization and analytic tasks. Furthermore analysis on HPC systems often require complex hand-written parallel implementations of algorithms that suffer from poor portability and maintainability. We present a software infrastructure that simplifies end-to-end visualization and analysis of massive data. First, a hierarchical streaming data access layer enables interactive exploration of remote data, with fast data fetching to test analytics on subsets of the data. Second, a library simplifies the process of developing new analytics algorithms, allowing users to rapidly prototype new approaches and deploy them in an HPC setting. Third, a scalable runtime system automates mapping analysis algorithms to whatever computational hardware is available, reducing the complexity of developing scaling algorithms. Here, we demonstrate the usability and performance of our system using a use case from neuroscience: filtering, registration, and visualization of tera-scale microscopy data. We evaluate the performance of our system using a leadership-class supercomputer, Shaheen II.

97 MATHEMATICS AND COMPUTING↗

SimpleSSD: Modeling Solid State Drives for Holistic System Simulation

Existing solid state drive (SSD) simulators unfortunately lack hardware and/or software architecture models. Consequently, they are far from capturing the critical features of contemporary SSD devices. More importantly, while the performance of modern systems that adopt SSDs can vary based on their numerous internal design parameters and storage-level configurations, a full system simulation with traditional SSD models often requires unreasonably long runtimes and excessive computational resources. In this work, we propose SimpleSSD, a high-fidelity simulator that models all detailed characteristics of hardware and software, while simplifying the nondescript features of storage internals. In contrast to existing SSD simulators, SimpleSSD can easily be integrated into publicly-available full system simulators. Here, in addition, it can accommodate a complete storage stack and evaluate the performance of SSDs along with diverse memory technologies and microarchitectures. Thus, it facilitates simulations that explore the full design space at different levels of system abstraction.

97 MATHEMATICS AND COMPUTING↗

Multiresolution molecular mechanics: Implementation and efficiency

Atomistic/continuum coupling methods combine accurate atomistic methods and efficient continuum methods to simulate the behavior of highly ordered crystalline systems. Coupled methods utilize the advantages of both approaches to simulate systems at a lower computational cost, while retaining the accuracy associated with atomistic methods. Many concurrent atomistic/continuum coupling methods have been proposed in the past; however, their true computational efficiency has not been demonstrated. The present work presents an efficient implementation of a concurrent coupling method called the Multiresolution Molecular Mechanics (MMM) for serial, parallel, and adaptive analysis. First, we present the features of the software implemented along with the associated technologies. The scalability of the software implementation is demonstrated, and the competing effects of multiscale modeling and parallelization are discussed. Then, the algorithms contributing to the efficiency of the software are presented. These include algorithms for eliminating latent ghost atoms from calculations and measurement-based dynamic balancing of parallel workload. The efficiency improvements made by these algorithms are demonstrated by benchmark tests. The efficiency of the software is found to be on par with LAMMPS, a state-of-the-art Molecular Dynamics (MD) simulation code, when performing full atomistic simulations. Speed-up of the MMM method is shown to be directly proportional to the reduction of the number of the atoms visited in force computation. Finally, an adaptive MMM analysis on a nanoindentation problem, containing over a million atoms, is performed, yielding an improvement of 6.3–8.5 times in efficiency, over the full atomistic MD method. For the first time, the efficiency of a concurrent atomistic/continuum coupling method is comprehensively investigated and demonstrated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Jacobian-free Newton–Krylov method for the simulation of non-thermal plasma discharges with high-order time integration and physics-based preconditioning

A preconditioning framework for the numerical simulation of non-thermal streamer discharges is developed using the Jacobian-free Newton-Krylov (JFNK) method. A reduced plasma fluid model is considered, consisting of electrons, one positive ion, one negative ion, and the electrostatic potential. Here, the plasma kinetics model includes ionization, electron-ion recombination, electron attachment, electron detachment, and ion-ion recombination. The governing equations are made dimensionless, discretized in space with finite differences, and integrated in time with a fully implicit method based on high-order backward differentiation formulas. The preconditioning framework is based on a linearized form of the governing equations and physics-based operator splitting. The efficiency of the preconditioning strategy is assessed through two test cases: streamer propagation between parallel plates and an axisymmetric pin-to-pin discharge. The fully implicit approach overcomes traditional restrictions in the time step size due to processes such as electron drift, electron diffusion, and dielectric relaxation. Excellent performance is observed through relevant statistics of the JFNK solver, although the number of linear iterations increases for the pin-to-pin discharge when nonlinear numerical boundary conditions are imposed at the electrodes. Performance studies show scalability with O(100-1000) processors for O(10M) unknowns with ample room for optimization.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

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 and high-fidelity Monte Carlo solutions to the BEAVRS benchmark

The BEAVRS (Benchmark for Evaluation and Validation of Reactor Simulation) benchmark is solved by PRAGMA, the GPU-based continuous energy Monte Carlo code. The resulting solutions are comprised of the detailed simulation results of two cycles, each of which consists of the zero power physics test (ZPPT) and the core depletion calculations. The ZPPT consists of characteristic parameters, such as critical boron concentration (CBC), control rod bank worth, isothermal temperature coefficients, and assembly-wise detector signal, which are compared with measured data provided by the benchmark administration. The core depletion calculations were performed for both the hot full power and the load follow modes, and the comparison was made with the measured or deduced CBCs and assembly-wise detector signals. In the load follow calculations, the operating power history was approximately applied to simulate the real operation as closely as possible. PRAGMA performed the various calculations with a tremendous number of histories ranging up to hundreds of millions per cycle, exploiting GPUs' massively parallel performance. The load follow run time was shorter than 16 hours on a single rack of computing nodes mounded with 24 gaming GPUs with a remarkable agreement with the measurements for most comparisons. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗