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At least 1,441 records · Page 80

Encoder–decoder neural network for solving the nonlinear Fokker–Planck–Landau collision operator in XGC

An encoder–decoder neural network has been used to examine the possibility for acceleration of a partial integro-differential equation, the Fokker–Planck–Landau collision operator. This is part of the governing equation in the massively parallel particle-in-cell code XGC, which is used to study turbulence in fusion energy devices. The neural network emphasizes physics-inspired learning, where it is taught to respect physical conservation constraints of the collision operator by including them in the training loss, along with the ℓ 2 loss. In particular, network architectures used for the computer vision task of semantic segmentation have been used for training. A penalization method is used to enforce the ‘soft’ constraints of the system and integrate error in the conservation properties into the loss function. During training, quantities representing the particle density, momentum and energy for all species of the system are calculated at each configuration vertex, mirroring the procedure in XGC. This simple training has produced a median relative loss, across configuration space, of the order of 10 –4 , which is low enough if the error is of random nature, but not if it is of drift nature in time steps. The run time for the current Picard iterative solver of the operator is O(n 2 ), where n is the number of plasma species. As the XGC1 code begins to attack problems including a larger number of species, the collision operator will become expensive computationally, making the neural network solver even more important, especially since its training only scales as O(n). Here, a wide enough range of collisionality has been considered in the training data to ensure the full domain of collision physics is captured. An advanced technique to decrease the losses further will be subject of a subsequent report. Eventual work will include expansion of the network to include multiple plasma species.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Accelerated Sequence Design of Star Block Copolymers: An Unbiased Exploration Strategy via Fusion of Molecular Dynamics Simulations and Machine Learning

Star block copolymers (s-BCPs) have potential applications as novel surfactants or amphiphiles for emulsification, compatibilization, chemical transformations, and separations. s-BCPs have chain architectures where three or more linear diblock copolymer arms comprised of two chemically distinct linear polymers, e.g., solvophobic and solvophilic chains, are covalently joined at one point. The chemical composition of each of the subunit polymer chains comprising the arms, their molecular weights, and the number of arms can be varied to tailor the surface and interfacial activity of these architecturally unique molecules. Further, this makes identification of the optimal s-BCP design nontrivial as the total number of plausible s-BCP architectures is experimentally or computationally intractable. In this work, we use molecular dynamics (MD) simulations coupled with a reinforcement learning-based Monte Carlo tree search (MCTS) to identify s-BCP designs that minimize the interfacial tension between polar and nonpolar solvents. We first validate the MCTS approach for the design of small- and medium-sized s-BCPs and then use it to efficiently identify sequences of copolymer blocks for large-sized s-BCPs. The structural origins of interfacial tension in these systems are also identified by using the configurations obtained from MD simulations. Chemical insights into the arrangement of copolymer blocks that promote lower interfacial tension were mined using machine learning (ML) techniques. Overall, this work provides an efficient approach to solve design problems via fusion of simulations and ML and provides important groundwork for future experimental investigation of s-BCPs for various applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Programmable Heisenberg interactions between Floquet qubits

Abstract The trade-off between robustness and tunability is a central challenge in the pursuit of quantum simulation and fault-tolerant quantum computation. In particular, quantum architectures are often designed to achieve high coherence at the expense of tunability. Many current qubit designs have fixed energy levels and consequently limited types of controllable interactions. Here by adiabatically transforming fixed-frequency superconducting circuits into modifiable Floquet qubits, we demonstrate an XXZ Heisenberg interaction with fully adjustable anisotropy. This interaction model can act as the primitive for an expressive set of quantum operations, but is also the basis for quantum simulations of spin systems. To illustrate the robustness and versatility of our Floquet protocol, we tailor the Heisenberg Hamiltonian and implement two-qubit iSWAP, CZ and SWAP gates with good estimated fidelities. In addition, we implement a Heisenberg interaction between higher energy levels and employ it to construct a three-qubit CCZ gate, also with a competitive fidelity. Our protocol applies to multiple fixed-frequency high-coherence platforms, providing a collection of interactions for high-performance quantum information processing. It also establishes the potential of the Floquet framework as a tool for exploring quantum electrodynamics and optimal control.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Systematic improvement of redox potential calculation of Fe(III)/Fe(II) complexes using a three-layer micro-solvation model

Electrochemical transformations of metal ions in aqueous media are challenging to model accurately due to the dynamic solvation structure surrounding ions at different charge states. Predictive modeling at the atomistic scale is essential for understanding these solvation architectures but is often computationally prohibitive. In this contribution, we present a simple, fast, and accurate three-layer micro-solvation model to evaluate the redox potential of metal ions in aqueous solutions. Our model, developed and validated for Fe 3+ /Fe 2+ redox potentials, combines the DFT-based geometry optimizations of the octahedral Fe complex with two layers of explicit water molecules to capture solute–solvent interactions and an implicit solvation model to account for bulk solvent effects. This approach yields accurate predictions for Fe 3+ /Fe 2+ redox potentials in water, achieving errors of 0.02 V with ωB97X-V, 0.01 V with ωB97X-D3, 0.04 V with ωB97M-V, and 0.02 V with B3LYP-D3 functionals. We further demonstrate the generality of our model by applying it to additional metal complexes, including the challenging Fe(CN) 6 3−/4− system, where our model successfully achieves close agreement with experimental values, with an error of 0.07 V and an average error of 0.21 V for all five systems. In summary, the presented simple solvation model has broad applicability and potential for enhancing computational efficiency in redox potential predictions across various chemical and industrial processes of metal ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Resistive Switching in SrFeO2.5/Nb:SrTiO3 Heterostructures with Growth-Controlled Film Orientation

Resistive switching, a behavior found in many oxide materials, has the potential to enable emerging computer hardware technologies and architectures. We present resistive switching devices fabricated from epitaxial brownmillerite SrFeO2.5 films with two distinct film orientations, wherein facile oxygen ion diffusion planes are aligned parallel (in-plane) and perpendicular (out-of-plane) with the electrodes. SrFeO2.5 films were grown on (001) oriented Nb:SrTiO3 to enable high-quality interfaces and future integration with Si CMOS technologies. Post-growth vacuum annealing and growth pressure were used to control film orientations, as confirmed by transmission electron microscopy and x-ray diffraction measurements. Films grown with diffusion planes oriented in-plane had oxygen-rich, perovskite-like nanodomains spread throughout the film, and fabricated devices exhibited worse switching consistency and more stochasticity. In contrast, films grown with diffusion planes oriented out-of-plane had a more uniform oxygen-rich perovskite interfacial layer above the bottom electrode, and devices built from this film orientation showed significant statistical improvements in switching voltages and cycling consistency.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

CMS readiness for multi-core workload scheduling

In the present run of the LHC, CMS data reconstruction and simulation algorithms benefit greatly from being executed as multiple threads running on several processor cores. The complexity of the Run 2 events requires parallelization of the code to reduce the memory-per- core footprint constraining serial execution programs, thus optimizing the exploitation of present multi-core processor architectures. The allocation of computing resources for multi-core tasks, however, becomes a complex problem in itself. The CMS workload submission infrastructure employs multi-slot partitionable pilots, built on HTCondor and GlideinWMS native features, to enable scheduling of single and multi-core jobs simultaneously. This provides a solution for the scheduling problem in a uniform way across grid sites running a diversity of gateways to compute resources and batch system technologies. This paper presents this strategy and the tools on which it has been implemented. The experience of managing multi-core resources at the Tier-0 and Tier-1 sites during 2015, along with the deployment phase to Tier-2 sites during early 2016 is reported. The process of performance monitoring and optimization to achieve efficient and flexible use of the resources is also described.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

MATEY: multiscale adaptive transformer models for spatiotemporal physical systems

Accurate representation of the multiscale features in spatiotemporal physical systems using vision transformer architectures requires extremely long, computationally prohibitive token sequences. To address this issue, we propose two novel adaptive tokenization schemes that dynamically adjust patch sizes based on local features: one ensures convergent behavior to uniform patch refinement, while the other offers better computational efficiency. Moreover, we present a set of spatiotemporal attention schemes, where the temporal or axial spatial dimensions are decoupled, to evaluate their baseline computational and data efficiencies and to determine whether adaptive tokenization can improve this performance. We assess the performance of the proposed multiscale adaptive model, MATEY, in a sequence of experiments. Compared to a full spatiotemporal attention scheme or a scheme that decouples only the temporal dimension, we find that fully decoupled axial attention is less efficient and expressive, requiring more training time and model parameters to achieve the same accuracy. The experiments on the adaptive tokenization schemes show that, compared to a uniformly refined model, the proposed schemes achieve comparable or improved accuracy at a much lower cost in the tested two-dimensional settings. While the asymptotic analysis suggests the potential for favorable scaling, empirical validation at substantially longer sequence lengths remains to be performed in future work. Finally, we demonstrate in two fine-tuning tasks featuring different physics that models pretrained on PDEBench data outperform the ones trained from scratch, especially in the low data regime with frozen attention.

adaptive tokenization↗

1 / ω electric-field noise in surface ion traps from correlated adsorbate dynamics

Ion traps are promising architectures for implementing quantum computers, but they suffer from excessive “anomalous” ion motional heating that limit their overall coherence and practicality for scalable quantum computing. The exact microscopic origins of anomalous heating remain an open question, but experiments point to adsorbates on trap electrodes as one likely source. Many different models of anomalous heating have been proposed, but these models have yet to pinpoint the atomistic origin of the experimentally observed 1/ω electric-field noise scaling seen in ion traps at frequencies between 0.1–10 MHz. In this work, we show that a model based on previously proposed surface-induced dipole fluctuations on adsorbates, but which also incorporates interparticle interaction dynamics through molecular dynamics simulations of up to multiple monolayers of adsorbates, gives rise to 1/ω frequency scaling at the MHz frequencies typically employed in ion traps. Overall, these results demonstrate that moderate-to-high densities of adsorbates can give rise to a set of activated motions that produce the 1/ω noise observed in ion traps and that collective adsorbate motions produce the observed noise spectra that a noninteracting model does not capture.

36 MATERIALS SCIENCE↗

CMOS-Based Single-Cycle in-Memory XOR/XNOR

Big data applications are on the rise, and so is the number of data centers. The ever-increasing massive data pool needs to be periodically backed up in a secure environment. Moreover, a massive amount of securely backed-up data is required for training binary convolutional neural networks for image classification. XOR and XNOR operations are essential for large-scale data copy verification, encryption, and classification algorithms. The disproportionate speed of existing compute and memory units makes the von Neumann architecture inefficient to perform these Boolean operations. Compute-in-memory (CiM) has proved to be an optimum approach for such bulk computations. The existing CiM-based XOR/XNOR techniques either require multiple cycles for computing or add to the complexity of the fabrication process. Here, we propose a CMOS-based hardware topology for single-cycle in-memory XOR/XNOR operations. Our design provides at least 2× improvement in the latency compared with other existing CMOS-compatible solutions. We verify the proposed system through circuit/system-level simulations and evaluate its robustness using a 5000-point Monte Carlo variation analysis. This all-CMOS design paves the way for practical implementation of CiM XOR/XNOR at scaled technology nodes.

97 MATHEMATICS AND COMPUTING↗

SU-E-T-180: Fano Cavity Test of Proton Transport in Monte Carlo Codes Running On GPU and Xeon Phi

Purpose: In proton dose calculation, clinically compatible speeds are now achieved with Monte Carlo codes (MC) that combine 1) adequate simplifications in the physics of transport and 2) the use of hardware architectures enabling massive parallel computing (like GPUs). However, the uncertainties related to the transport algorithms used in these codes must be kept minimal. Such algorithms can be checked with the so-called “Fano cavity test”. We implemented the test in two codes that run on specific hardware: gPMC on an nVidia GPU and MCsquare on an Intel Xeon Phi (60 cores). Methods: gPMC and MCsquare are designed for transporting protons in CT geometries. Both codes use the method of fictitious interaction to sample the step-length for each transport step. The considered geometry is a water cavity (2×2×0.2 cm{sup 3}, 0.001 g/cm{sup 3}) in a 10×10×50 cm{sup 3} water phantom (1 g/cm{sup 3}). CPE in the cavity is established by generating protons over the phantom volume with a uniform momentum (energy E) and a uniform intensity per unit mass I. Assuming no nuclear reactions and no generation of other secondaries, the computed cavity dose should equal IE, according to Fano's theorem. Both codes were tested for initial proton energies of 50, 100, and 200 MeV. Results: For all energies, gPMC and MCsquare are within 0.3 and 0.2 % of the theoretical value IE, respectively (0.1% standard deviation). Single-precision computations (instead of double) increased the error by about 0.1% in MCsquare. Conclusion: Despite the simplifications in the physics of transport, both gPMC and MCsquare successfully pass the Fano test. This ensures optimal accuracy of the codes for clinical applications within the uncertainties on the underlying physical models. It also opens the path to other applications of these codes, like the simulation of ion chamber response.

60 APPLIED LIFE SCIENCES↗

Superconducting disordered neural networks for neuromorphic processing with fluxons

In superconductors, magnetic fields are quantized into discrete fluxons (flux quanta Φ 0 ), made of microscopic circulating supercurrents. We introduce a multiterminal synapse network comprising a disordered array of superconducting loops with Josephson junctions. The loops can trap fluxons defining memory, while the junctions allow their movement between loops. Dynamics of fluxons through such a disordered system through a complex reconfigurable energy landscape represents brain-like spiking information flow. In this work, we experimentally demonstrate a three-loop network using YBa 2 Cu 3 O 7 –δ -based superconducting loops and Josephson junctions, which exhibit stable memory configurations of trapped flux in loops that determine the rate of flow of fluxons through synaptic connections. The memory states are, in turn, affected by the applied input signals but can also be externally configured electrically through control current/feedback terminals. These results establish a previously unexplored, biologically similar architectural approach to neuromorphic computing that is scalable while dissipating energy of atto Joules/spike.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

TrioSim: A Lightweight Simulator for Large-Scale DNN Workloads on Multi-GPU Systems

Deep Neural Networks (DNNs) have become increasingly capable of performing tasks ranging from image recognition to content generation. The training and inference of DNNs heavily rely on GPUs, as GPUs' massively parallel architecture delivers extremely high computing capability. With the growing complexity of DNNs and the size of training datasets, training DNNs with a large number of GPUs is becoming a prevalent strategy. Researchers have been exploring how to design software and hardware systems for GPU farms to achieve the best utilization, efficiency, and DNN accuracy during training or inference. However, when designing and deploying such systems, designers usually rely on testing on physical hardware platforms equipped with many GPUs, incurring high costs that are almost prohibitive for system designers to test different configurations and designs, even for highly resourceful companies. While an alternative solution is to test on GPU simulators, they are often too slow for these l

Li, Ying [William & Mary, Williamsburg, VA, USA] (↗

AMReX: a framework for block-structured adaptive mesh refinement

AMReX is a C++ software framework that supports the development of block-structured adaptive mesh refinement (AMR) algorithms for solving systems of partial differential equations (PDEs) with complex boundary conditions on current and emerging architectures. AMR reduces the computational cost and memory footprint compared to a uniform mesh while preserving the local descriptions of different physical processes in complex multiphysics algorithms. Current AMReX-based application codes span a number of areas, including atmospheric modeling, astrophysics, combustion, cosmology, fluctuating hydrodynamics, multiphase flows, and particle accelerators. In particular, the AMReX-Astro GitHub repository holds a number of astrophysical modeling tools based on AMReX. The origins of AMReX trace back to the BoxLib software framework. AMReX supports a number of different time-stepping strategies and spatial discretizations. Solution strategies supported by AMReX range from level-by-level approaches (with or without subcycling in time) with multilevel synchronization to full-hierarchy approaches, and any combination thereof. User-defined kernels that operate on patches of data can be written in C++ or Fortran; there is also a Fortran-interface functionality which wraps the core C++ data structures and operations in Fortran wrappers so that an application code based on AMReX can be written entirely in Fortran.

97 MATHEMATICS AND COMPUTING↗

Fully-Coupled Thermo-Electrical Modeling and Simulation of Transition Metal Oxide Memristors

Transition metal oxide (TMO) memristors have recently attracted special attention from the semiconductor industry and academia. Memristors are one of the strongest candidates to replace flash memory, and possibly DRAM and SRAM in the near future. Moreover, memristors have a high potential to enable beyond-CMOS technology advances in novel architectures for high performance computing (HPC). The utility of memristors has been demonstrated in reprogrammable logic (cross-bar switches), brain-inspired computing and in non-CMOS complementary logic. Indeed, the potential use of memristors as logic devices is especially important considering the inevitable end of CMOS technology scaling that is anticipated by 2025. In order to aid the on-going Sandia memristor fabrication effort with a memristor design tool and establish a clear physical picture of resistance switching in TMO memristors, we have created and validated with experimental data a simulation tool we name the Memristor Charge Transport (MCT) Simulator.

97 MATHEMATICS AND COMPUTING↗

Virtual Integrated Battery Environment (VIBE): Version 1.2 Release Documentation

As part of the CAEBAT (Computer Aided Engineering for Batteries) activities, ORNL developed a flexible, robust, and computationally scalable open-architecture framework that integrates multi-physics and multi-scale battery models. The physics phenomena of interest include charge and thermal transport, electrochemical reactions, and mechanical stresses. They operate and interact across the porous 3D structure of the electrodes (cathodes an d anodes), the solid or liquid electrolyte system and the other battery components. The underlying lower-length processes are accounted for through closure equations and sub-models that are based on resolved quantities.

25 ENERGY STORAGE↗

Early Performance Results on 4th Gen Intel(R) Xeon (R) Scalable Processors with DDR and Intel(R) Xeon(R) processors, codenamed Sapphire Rapids with HBM

The Crossroads supercomputer was designed to simulate some of the most complex physical devices in the world. These simulations routinely require 1/2 petabyte or more of system memory running on thousands of compute nodes for months at a time on the most powerful supercomputers. Improvements in time to solutions for these workloads can have major impact on our mission capabilities. In this paper we present early results of representative application workloads on 4th Gen Intel Xeon and Intel Xeon Processors codenamed Sapphire Rapids with HBM. These results demonstrate an extremely promising 8.57x improvement (node to node) over our prior generation Intel Broadwell (BDW) based HPC systems. No code modifications were required to achieve this speedup, providing a compelling path forward toward major reductions in time to solution and the complexity of physical systems that can be simulated in the future.

97 MATHEMATICS AND COMPUTING↗

How is statistical thinking useful for evaluating foundation models?

Good’s statement appears to be rather prescient – while humanity has marched on through to the 21st century, modern artificial intelligence (AI), driven by a menagerie of immense deep-neural-network architectures aided with parallel computation, seems positioned to change life as we know it. It would be an understatement to say that the world has been captivated by AI. Recent engineering feats, such as autonomous vehicles and generative AI, have gripped the public sphere, and AI is poised to disrupt a host of industries – including software, pharmaceuticals, healthcare, manufacturing, entertainment, and a slew of others; indeed, one is hard pressed to find any industry that does not claim to bear an impact from the so-called AI revolution.

97 MATHEMATICS AND COMPUTING↗