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At least 595 records · Page 33

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DOE OSTI2025

A GPU Accelerated Mixed‐Precision Finite Difference Informed Random Walker (FDiRW) Solver for Strongly Inhomogeneous Diffusion Problems

In nature, many complex multi‐physics coupling problems exhibit significant diffusivity inhomogeneity, where one process occurs several orders of magnitude faster than others temporally. Simulating rapid diffusion alongside slower processes demands intensive computational resources due to the necessity for small time steps. To address these computational challenges, we have developed an efficient numerical solver named Finite Difference informed Random Walker (FDiRW). In this study, we propose a GPU‐accelerated, mixed‐precision configuration for the FDiRW solver to maximize efficiency through GPU multi‐threaded parallel computation and lower precision computation. Numerical evaluation results reveal that the proposed GPU‐accelerated mixed‐precision FDiRW solver can achieve a 117× speedup over the CPU baseline, while an additional 1.75× speedup is achieved by employing lower precision GPU computation. Notably, for large model sizes, the GPU‐accelerated mixed‐precision FDiRW solver demonstrates strong scaling with the number of nodes used in simulation. When simulating radionuclide absorption processes by porous wasteform particles with a medium‐sized model of 192 × 192 × 192, this approach reduces the total computational time to 10 min, enabling the simulation of larger systems with strongly inhomogeneous diffusivity.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Dislocation‐Induced Structural and Luminescence Degradation in InAs Quantum Dot Emitters on Silicon

This study probes the extent to which dislocations reduce carrier lifetimes and alter growth morphology and luminescence in InAs quantum dots (QD) grown on silicon. These heterostructures are key ingredients to achieving a highly reliable monolithically integrated light source on silicon necessary for photonic-integrated circuits. Around 20%–30% shorter carrier lifetimes are found at spatially resolved individual dislocations at room temperature using time-resolved cathodoluminescence spectroscopy, highlighting the strong nonradiative impact of dislocations even against the three-dimensional confinement of QDs. Beyond these direct effects of increased nonradiative recombination, it is found that misfit dislocations in the defect filter layers employed during III–V/Si growth alter the QD growth environment to induce a crosshatch-like variation in QD emission color and intensity when the filter layer is positioned sufficiently close to the QD emitter layer. Sessile threading dislocations generate even more egregious hillock defects that also reduce emission intensities by altering layer thicknesses, as measured by transmission electron microscopy and atom probe tomography. This work presents a more complete picture of the impacts of dislocations relevant to the development of light sources for scalable silicon photonic integrated circuits.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Multithreaded parallelization of the energy and analytic gradient in the fragment molecular orbital method

The fragment molecular orbital method in GAMESS is parallelized in a multithreaded OpenMP implementation combined with the MPI version of the two-level generalized distributed data interface. The energy and analytic gradient in gas phase and the polarizable continuum model of solvation are parallelized in this hybrid three-level scheme, achieving a large memory footprint reduction and a high parallel efficiency on Intel Xeon Phi processors. The parallel efficiency is demonstrated on the Stampede2 and Theta supercomputers using up to 2048 nodes (262 144 threads).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Strategies for Constructing and Operating DNA Origami Linear Actuators

Abstract Linear actuators are ubiquitous components at all scales of engineering. DNA nanotechnology offers a unique opportunity for bottom‐up assembly at the molecular scale, providing nanoscale precision with multiple methods for constructing and operating devices. In this paper, DNA origami linear actuators with up to 200 nm travel, based on a rail threading a topologically locked slider, are demonstrated. Two strategies, one‐ and two‐pot assembly, are demonstrated whereby the two components are folded from one or two DNA scaffold strands, respectively. In order to control the position of the slider on the rail, the rail and the inside of the slider are decorated with single‐stranded oligonucleotides with distinct sequences. Two positioning strategies, based on diffusion and capture of signaling strands, are used to link the slider reversibly to determined positions on the rail with high yield and precision. These machine components provide a basis for applications in molecular machinery and nanoscale manufacture including programmed chemical synthesis.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2026

Multipoint Aerostructural Optimization of Wind Turbine Rotors Using a Coupled Blade‐Resolved Aerostructural Solver

Physics‐based design optimization workflows thread the needle between computational cost limitations and simulation complexity, often compromising between modeling detail and the range of operating design conditions. Multipoint aerostructural optimization of wind turbine rotors has so far been confined to low‐fidelity analyses or to high‐fidelity studies with simplified structural models, leaving the most complex design trade‐offs unexplored. We close this gap by performing the first tightly coupled gradient‐based multipoint aerostructural rotor optimization using 3D aerodynamic and structural solvers with discrete coupled adjoints. The optimizer simultaneously varies blade planform, airfoil shapes, and structural thickness through more than 270 design variables, minimizing a weighted combination of rotor mass and power across multiple wind speeds. Applied to a modified DTU 10‐MW benchmark under conservative structural and aerodynamic constraints, our multipoint optimization reduces rotor mass by up to 36% and increases power by 12%–15% across the main operating conditions; biasing the objective toward power yields power gains up to 18% and a 17% mass reduction. For a nominal wind distribution, 3‐point rotor designs accounting for low RPM and high thrust conditions capture dominant trade‐offs and outperform single‐point designs. Adding two off‐design points changes individual‐condition power by less than 3% but leaves the weighted average within 0.5%, and the mass‐power bias has a stronger effect on the final design than the operating‐point weighting itself. Our framework extends naturally to richer load cases and site‐specific wind distributions, providing a basis for high‐fidelity multipoint design earlier in industrial workflows.

17 WIND ENERGY↗

DOE OSTI2019

Compile-Time Library Call Detection Using CAASCADE and XALT

CAASCADE — Compiler-Assisted Application Source Code Analysis and DatabasE—is a tool that summarizes the use of parallel programming language features in application source code using compiler technology. This paper discusses the library detection capability within CAASCADE to find information about the usage of scientific libraries within the source code. The information that CAASCADE collects provides insights into the usage of library calls in an applications. CAASCADE can classify the APIs by scientific libraries (e.g. LAPACK, BLAS, FFTW, etc). It can also detect the context in which a library API is being invoked, for example within a serial or multi-threaded region. To collect this information, CAASCADE uses compiler plugins that summarize procedural information and uses Apache Spark to do inter-procedural analysis to reconstruct call chains. In addition to this, we also integrated CAASCADE to work with XALT to collect library information based on linkage and modules installed on a system.

Zhao, Jisheng↗

DOE OSTI2025

Benchmarking Operators in Deep Neural Networks for Improving Performance Portability of SYCL

SYCL is a portable programming model for heterogeneous computing, so it is important to obtain reasonable performance portability of SYCL. Towards the goal of better understanding and improving performance portability of SYCL for machine learning workloads, we have been developing benchmarks for basic operators in deep neural networks (DNNs). These operators could be offloaded to heterogeneous computing devices such as graphics processing units (GPUs) to speed up computation. In this paper, we introduce the benchmarks, evaluate the performance of the operators on GPU-based systems, and describe the causes of the performance gap between the SYCL and Compute Unified Device Architecture (CUDA) kernels. We find that the causes are related to the utilization of the texture cache for read-only data, optimization of the memory accesses with strength reduction, use of local memory, and register usage per thread. We hope that the efforts of developing benchmarks for studying performance portability will stimulate discussion and interactions within the community.

Jin, Zheming [ORNL] (ORCID:000000027197780X)↗

DOE OSTI2017

On the Scalability of Data Reduction Techniques in Current and Upcoming HPC Systems from an Application Perspective

We implement and benchmark parallel I/O methods for the fully-manycore driven particle-in-cell code PIConGPU. Identifying throughput and overall I/O size as a major challenge for applications on today’s and future HPC systems, we present a scaling law characterizing performance bottlenecks in state-of-the-art approaches for data reduction. Consequently, we propose, implement and verify multi-threaded data-transformations for the I/O library ADIOS as a feasible way to trade underutilized host-side compute potential on heterogeneous systems for reduced I/O latency.

Huebl, Axel↗

DOE OSTI2018

Design Principles for Sparse Matrix Multiplication on the GPU

We implement two novel algorithms for sparse-matrix dense-matrix multiplication (SpMM) on the GPU. Our algorithms expect the sparse input in the popular compressed-sparse-row (CSR) format and thus do not require expensive format conversion. While previous SpMM work concentrates on thread-level parallelism, we additionally focus on latency hiding with instruction-level parallelism and load-balancing. We show, both theoretically and experimentally, that the proposed SpMM is a better fit for the GPU than previous approaches. We identify a key memory access pattern that allows efficient access into both input and output matrices that is crucial to getting excellent performance on SpMM. By combining these two ingredients---(i) merge-based load-balancing and (ii) row-major coalesced memory access---we demonstrate a 4.1x peak speedup and a 31.7% geomean speedup over state-of-the-art SpMM implementations on real-world datasets.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Holographic entanglement distillation from the surface state correspondence

We study correlations between geometric subfactors living on the Ryu-Takayanagi surface that bounds the entanglement wedge. Using the surface-state correspondence and the bit threads program, we are able to calculate mutual information and conditional mutual information between subfactors. This enables us to count the shared Bell pairs between subfactors, and we propose an entanglement distillation procedure over these subsystems via a SWAP gate protocol. We comment on extending to multipartite entanglement.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2018

Monopole operators in U(1) Chern-Simons-matter theories

We report on monopole operators at the infrared fixed points of U(1) Chern-Simons-matter theories (QED 3 , scalar QED 3 , $\mathcal{N}$=1 SQED 3 , and $\mathcal{N}$=2 SQED 3 ) with N matter flavors and Chern-Simons level k. We work in the limit where both N and k are taken to be large with κ = k/ N fixed. In this limit, we extract information about the low-lying spectrum of monopole operators from evaluating the S 2 × S 1 partition function in the sector where the S 2 is threaded by magnetic flux 4πq. At leading order in N , we find a large number of monopole operators with equal scaling dimensions and a wide range of spins and flavor symmetry irreducible representations. In two simple cases, we deduce how the degeneracy in the scaling dimensions is broken by the 1/ N corrections. For QED 3 at κ = 0, we provide conformal bootstrap evidence that this near-degeneracy is in fact maintained to small values of N . For $\mathcal{N}$=2 SQED 3 , we discover that the lowest dimension monopole operator is generically non-BPS.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

blocks_3d: software for general 3d conformal blocks

We introduce the software blocks_3d for computing four-point conformal blocks of operators with arbitrary Lorentz representations in 3d CFTs. It uses Zamolodchikov-like recursion relations to numerically compute derivatives of blocks around a crossing-symmetric configuration. It is implemented as a heavily optimized, multi-threaded, C++ application. We give performance benchmarks for correlators containing scalars, fermions, and stress tensors. As an example application, we recompute bootstrap bounds on four-point functions of fermions and study whether a previously observed sharp jump can be explained using the “fake primary” effect. We conclude that the fake primary effect cannot fully explain the jump and the possible existence of a “dead-end” CFT near the jump merits further study.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

The metamorphosis of semi-classical mechanisms of confinement: from monopoles on ℝ 3 × S 1 to center-vortices on ℝ 2 × T 2

There are two distinct regimes of Yang-Mills theory where we can demonstrate confinement, the existence of a mass gap, and the multi-branch structure of the effective potential as a function of the theta angle using a reliable semi-classical calculation. The two regimes are deformed Yang-Mills theory on ℝ 3 × S 1 , and Yang-Mills theory on ℝ 2 × T 2 where the torus is threaded by a ’t Hooft flux. The weak coupling regime is ensured by the small size of the circle or torus. In the first case the confinement mechanism is related to self-dual monopoles, whereas in the second case self-dual center-vortices play a crucial role. These two topological objects are distinct. In particular, they have different mutual statistics with Wilson loops. On the other hand, they carry the same topological charge and action. We consider the theory on ℝ × T 2 × S 1 and extrapolate both the monopole and vortex regimes to a quantum mechanical domain, where a cross-over takes place. Both sides of the cross-over are described by a deformed ℤ N TQFT. On ℝ 2 × S 1 × S 1 , we derive an effective field theory (EFT) of vortices from the EFT of monopoles in the presence of a ’t Hooft flux. This construction is based on a two-stage Higgs mechanism, reducing SU(N) to U(1) N−1 in 3d first, followed by reduction to a ℤ N EFT in 2d in the second step. This result shows how monopoles transmute into center-vortices, and suggests adiabatic continuity between the two confinement mechanisms. The basic mechanism is flux fractionalization: the magnetic flux of the monopoles splits up and is collimated in such a way that 2d Wilson loops detect it as a center vortex.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Reflected entropy in random tensor networks. Part III. Triway cuts

For general random tensor network states at large bond dimension, we prove that the integer Rényi reflected entropies (away from phase transitions) are determined by minimal triway cuts through the network. This generalizes the minimal cut description of bipartite entanglement for these states. A natural extrapolation away from integer Rényi parameters, suggested by the triway cut problem, implies the holographic conjecture S R = 2EW, where S R is the reflected entropy and EW is the entanglement wedge cross-section. Minimal triway cuts can be formulated as integer programs which cannot be relaxed to find a dual maximal flow/bit-thread description. This sheds light on the gap between the existence of tripartite entanglement in holographic states and the bipartite entanglement structure motivated by bit-threads. In particular, we prove that the Markov gap that measures tripartite entanglement is lower bounded by the integrality gap of the integer program that computes the triway cut.

AdS-CFT correspondence↗

DOE OSTI2026

Towards High-Speed friction stir welding of 25 mm Thick AA2139-T8: tool innovation and process development

Joining thick plates (≥ 12 mm) of aluminum (Al) alloys is challenging due to high tool forces, uneven material flow, and non-uniform heat distribution through the material’s thickness. Recent advancements in tool design and welding parameters for friction stir welding (FSW) in thick plates butt joining have encountered a developmental plateau, highlighting the need for innovative approaches to overcome existing limitations. Here, this study focuses on the systematic development of single-pass and double-pass FSW processes for high-strength aluminum alloy AA2139-T8, to improve joint efficiency and enable high-speed welding capabilities. Experimental evidence is presented for a novel tool design with opposing pin threads, enabling high-speed (178 mm/min) single-pass friction stir butt welding of 25 mm thick AA2139-T8. A series of FSW trials was conducted both in air and with a trailing water spray, using steel backing plates (BPs) to investigate the impact of quenching and cooling rates on process response and joint performance. A joint efficiency of 83% was attained using the novel tool features and effectively controlling process forces and thermal boundary conditions.

AA2139-T8↗

DOE OSTI2024

Beyond the Holographic Entropy Cone via Cycle Flows

Motivated by bit threads, we introduce a new prescription for computing entropy vectors outside the holographic entropy cone. By utilizing cycle flows on directed graphs, we show that the maximum cycle flow associated to any subset of vertices, which corresponds to a subsystem, manifestly obeys purification symmetry. Furthermore, by restricting ourselves to a subclass of directed graphs, we prove that the maximum cycle flow obeys both subadditivity and strong subadditivity, thereby establishing it as a viable candidate for the entropy associated to the subsystem. Lastly, we demonstrate how our model generalizes the entropy vectors obtainable via conventional flows in undirected graphs, as well as conjecture that our model similarly generalizes the entropy vectors arising from hypergraphs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

A Deep-Learning System for Fully-Automated Peripherally Inserted Central Catheter (PICC) Tip Detection

A peripherally inserted central catheter (PICC) is a thin catheter that is inserted via arm veins and threaded near the heart, providing intravenous access. The final catheter tip position is always confirmed on a chest radiograph (CXR) immediately after insertion since malpositioned PICCs can cause potentially life-threatening complications. Although radiologists interpret PICC tip location with high accuracy, delays in interpretation can be significant. In this study, we proposed a fully-automated, deep-learning system with a cascading segmentation AI system containing two fully convolutional neural networks for detecting a PICC line and its tip location. A preprocessing module performed image quality and dimension normalization, and a post-processing module found the PICC tip accurately by pruning false positives. Our best model, trained on 400 training cases and selectively tuned on 50 validation cases, obtained absolute distances from ground truth with a mean of 3.10 mm, a standard deviation of 2.03 mm, and a root mean squares error (RMSE) of 3.71 mm on 150 held-out test cases. This system could help speed confirmation of PICC position and further be generalized to include other types of vascular access and therapeutic support devices.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2018

A programmable shared-memory system for an array of processing-in-memory devices

Processing in memory (PIM), the concept of integrating processing directly with memory has been attracting a lot of attention, since PIM can assist in overcoming the throughput limitation caused by data movement between CPU and memory. The challenge, however, is that it requires the programmers to have a deep understanding of the PIM architecture to maximize the benefits such as data locality and parallel thread execution on multiple PIM devices. In this study, we present AnalyzeThat, a programmable shared-memory system for parallel data processing with PIM devices. Thematic to AnalyzeThat is a rich PIM-aware data structure (PADS), which is an encapsulation that integrally ties together the data, the analysis tasks and the runtime needed to interface with the PIM device array. The PADS abstraction provides (i) a sophisticated key-value data container that allows programmers to easily store data on multiple PIMs, (ii) a suite of parallel operations with which users can easily implement data analysis applications, and (iii) a runtime, hidden to programmers, which provides the mechanisms needed to overlay both the data and the tasks on the PIM device array in an intelligent fashion, based on PIM-specific information collected from the hardware. We have developed a PIM emulation framework called AnalyzeThat. In conclusion, our experimental evaluation with representative data analytics applications suggests that the proposed system can significantly reduce the PIM programming effort without losing its technology benefits.

97 MATHEMATICS AND COMPUTING↗