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DOE OSTI2021

Scalable balanced training of conditional generative adversarial neural networks on image data

Here, we propose a distributed approach to train deep convolutional generative adversarial neural network (DC-CGANs) models. Our method reduces the imbalance between generator and discriminator by partitioning the training data according to data labels, and enhances scalability by performing a parallel training where multiple generators are concurrently trained, each one of them focusing on a single data label. Performance is assessed in terms of inception score, Fréchet inception distance, and image quality on MNIST, CIFAR10, CIFAR100, and ImageNet1k datasets, showing a significant improvement in comparison to state-of-the-art techniques to training DC-CGANs. Weak scaling is attained on all the four datasets using up to 1000 processes and 2000 NVIDIA V100 GPUs on the OLCF supercomputer Summit.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2013

Wave dispersion in the hybrid-Vlasov model: Verification of Vlasiator

Vlasiator is a new hybrid-Vlasov plasma simulation code aimed at simulating the entire magnetosphere of the Earth. The code treats ions (protons) kinetically through Vlasov's equation in the six-dimensional phase space while electrons are a massless charge-neutralizing fluid [M. Palmroth et al., J. Atmos. Sol.-Terr. Phys. 99, 41 (2013); A. Sandroos et al., Parallel Comput. 39, 306 (2013)]. For first global simulations of the magnetosphere, it is critical to verify and validate the model by established methods. Here, as part of the verification of Vlasiator, we characterize the low-β plasma wave modes described by this model and compare with the solution computed by the Waves in Homogeneous, Anisotropic Multicomponent Plasmas (WHAMP) code [K. Rönnmark, Kiruna Geophysical Institute Reports No. 179, 1982], using dispersion curves and surfaces produced with both programs. The match between the two fundamentally different approaches is excellent in the low-frequency, long wavelength range which is of interest in global magnetospheric simulations. The left-hand and right-hand polarized wave modes as well as the Bernstein modes in the Vlasiator simulations agree well with the WHAMP solutions. Vlasiator allows a direct investigation of the importance of the Hall term by including it in or excluding it from Ohm's law in simulations. This is illustrated showing examples of waves obtained using the ideal Ohm's law and Ohm's law including the Hall term. Our analysis emphasizes the role of the Hall term in Ohm's law in obtaining wave modes departing from ideal magnetohydrodynamics in the hybrid-Vlasov model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2014

Photon assisted tunneling through three quantum dots with spin-orbit-coupling

The effect of an ac electric field on quantum transport properties in a system of three quantum dots, two of which are connected in parallel, while the third is coupled to one of the other two, is investigated theoretically. Based on the Keldysh nonequilibrium Green's function method, the spin-dependent current, occupation number, and spin accumulation can be obtained in our model. An external magnetic flux, Rashba spin-orbit-coupling (SOC), and intradot Coulomb interactions are considered. The magnitude of the spin-dependent average current and the positions of the photon assisted tunneling (PAT) peaks can be accurately controlled and manipulated by simply varying the strength of the coupling and the frequency of the ac field. A particularly interesting result is the observation of a new kind of PAT peak and a multiple-PAT effect that can be generated and controlled by the coupling between the quantum dots. In addition, the spin occupation number and spin accumulation can be well controlled by the Rashba SOC and the magnetic flux.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

A spectrometer for ultrashort gamma-ray pulses with photon energies greater than 10 MeV

Herein we present a design for a pixelated scintillator based gamma-ray spectrometer for non-linear inverse Compton scattering experiments. By colliding a laser wakefield accelerated electron beam with a tightly focused, intense laser pulse, gamma-ray photons up to 100 MeV energies and with few femtosecond duration may be produced. To measure the energy spectrum and angular distribution, a 33 × 47 array of cesium-iodide crystals was oriented such that the 47 crystal length axis was parallel to the gamma-ray beam and the 33 crystal length axis was oriented in the vertical direction. Using an iterative deconvolution method similar to the YOGI code, modeling of the scintillator response using GEANT4 and fitting to a quantum Monte Carlo calculated photon spectrum, we are able to extract the gamma ray spectra generated by the inverse Compton interaction.

47 OTHER INSTRUMENTATION↗

DOE OSTI2013

NEAR-INFRARED POLARIMETRY OF A NORMAL SPIRAL GALAXY VIEWED THROUGH THE TAURUS MOLECULAR CLOUD COMPLEX

Few normal galaxies have been probed using near-infrared polarimetry, even though it reveals magnetic fields in the cool interstellar medium better than either optical or radio polarimetry. Deep H-band (1.6 {mu}m) linear imaging polarimetry toward Taurus serendipitously included the galaxy 2MASX J04412715+2433110 with adequate sensitivity and resolution to map polarization across nearly its full extent. The observations revealed the galaxy to be a steeply inclined ({approx}75 Degree-Sign ) disk type with a diameter, encompassing 90% of the Petrosian flux, of 4.2 kpc at a distance of 53 Mpc. Because the sight line passes through the Taurus Molecular Cloud complex, the foreground polarization needed to be measured and removed. The foreground extinction A{sub V} of 2.00 {+-} 0.10 mag and reddening E(H - K) of 0.125 {+-} 0.009 mag were also assessed and removed, based on analysis of Two Micron All Sky Survey, UKIRT Infrared Deep Sky Survey, Spitzer, and Wide-field Infrared Survey Explorer photometry using the Near-Infrared Color Excess, NICE-Revisited, and Rayleigh-Jeans Color Excess methods. Corrected for the polarized foreground, the galaxy polarization values range from 0% to 3%. The polarizations are dominated by a disk-parallel magnetic field geometry, especially to the northeast, while either a vertical field or single scattering of bulge light produces disk-normal polarizations to the southwest. The multi-kiloparsec coherence of the magnetic field revealed by the infrared polarimetry is in close agreement with short-wavelength radio synchrotron observations of edge-on galaxies, indicating that both cool and warm interstellar media of disk galaxies may be threaded by common magnetic fields.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

Design and fabrication of a high-density multilayer metal-insulator-metal capacitor based on selective etching

This paper presents a novel and cost-effective method for fabricating high-density multilayer metal-insulator-metal (MIM) integrated capacitors. To eliminate the usage of numerous photolithography steps when parallel stacking multiple capacitors layers, a unique process has been developed based on depositing the MIM layers onto a substrate with two protruding pillars, polishing down the pillars to expose the multilayer cross sections and then selectively etching the metal layers on each pillar to form the alternating capacitor plate electrodes. For demonstration purpose, only capacitors with two dielectric layers were fabricated, and the measurement results were verified by a compact analytical model together with finite element simulations. With 200 nm thick silicon nitride/oxide dielectric layers, a capacitance density of 0.6 fF mu m(-2) was achieved, which can be easily increased by scaling down the layer thicknesses and/or stacking more layers. A low equivalent series resistance (ESR) of 300-700 m Omega was measured, and the self-resonance frequency was above measurement limits (> 100 MHz). Further design optimization shows that the ESR can be reduced to below 80 m Omega, while the operation frequency extended to above 2.6 GHz.

Tseng, VFG↗

DOE OSTI2025

Noncollinear ground states of solids with a source-free exchange correlation functional

In this paper, we expand upon the source-free (SF) exchange correlation (XC) functional developed by Sangeeta Sharma and coworkers to plane-wave density functional theory (DFT) based on the projector augmented wave (PAW) method. This constraint is implemented by the current authors within the VASP source code, using a fast Poisson solver that capitalizes on the parallel three-dimensional fast Fourier transforms (FFTs) implemented in VASP. Using this modified XC functional, we explore the improved convergence behavior that results from applying this constraint to the GGA-PBE+U+J functional. In the process, we compare the noncollinear magnetic ground state computed by each functional and their SF counterpart for a select number of magnetic materials in order to provide a metric for comparing with experimentally determined magnetic orderings. We observe significantly improved agreement with experimentally measured magnetic ground-state structures after applying the source-free constraint. Furthermore, we explore the importance of considering probability current densities in spin-polarized systems, even under no applied field. We analyze the XC torque as well, in order to provide theoretical and computational analyses of the net XC magnetic torque induced by the source-free constraint. Along these lines, we highlight the importance of properly considering the real-space integral of the source-free local magnetic XC field. Our analyses on probability currents, net torque, and constant terms draw additional links to the rich body of previous research on spin-current density functional theory (SCDFT), and pave the way for future extensions and corrections to the SF corrected XC functional.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

SU-E-J-164: An Investigation of a Low-Cost ‘dry’ Optical-CT Scanning System for 3D Dosimetry

Purpose: To characterize and explore the efficacy of a novel low-cost, lowfluid, broad-beam optical-CT system for 3D-dosimetry in radiochromic Presage dosimeters. Leading current optical-CT systems incorporate expensive glass-based telecentric lens technology, and a fluid bath with substantial amounts of fluid (which introduces an inconvenience factor) to minimize refraction artifacts. Here we introduce a novel system which addresses both these limitations by: (1) the use of Fresnel lenses in a telecentric arrangement, and (2) a ‘solid’ fluid bath which dramatically reduces the amount of fluid required for refractive-index (RI) matching. Materials Methods: A fresnel based telecentric optical-CT system was constructed which expands light from a single red LED source into a nominally parallel beam into which a cubic ‘dry-tank’ is placed. The drytank consists of a solid polyurethane cube (with the same RI as Presage) but containing a cylindrical cavity (11.5cm diameter × 11cm ) into which the dosimeter is placed for imaging. A narrow (1-3mm) gap between the walls of the dosimeter and dry-tank is filled with a fluid of similar RI. This arrangement reduces the amount of RI fluid from about 1000cc to 75cc, yielding substantial practical benefit in convenience and cost. The new system was evaluated in direct comparison against Eclipse planning system from a 4-field parallel-opposed treatmen Results: Gamma calculations of dose from DFOS-dry system versus Eclipse showed 92% and 97% agreement with 4mm/4% and 5mm/5% criteria, respectively, in the central 80% of dose distribution. Reconstructions showed some edge artifacts, as well as some dose underestimation towards the dosimeter edge. Conclusion: The implementation of Fresnel based ‘dry’ optical-CT for 3Ddosimetry would represent an important advance enhancing costeffectiveness and practical viability. The performance of the prototype presented here is not yet comparable to the state-of-the-art, but shows sufficient promise for further investigation to elevate image quality to match gold-standard optical-CT systems. This work was supported by NIH R01CA100835.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2016

SU-F-T-413: Calculation Accuracy of AAA and Acuros Using Cerrobend Blocks for TBI at 400cm

Purpose: It is essential to assess the lung dose during TBI to reduce toxicity. Here we characterize the accuracy of the AAA and Acuros algorithms when using cerrobend lung shielding blocks at an extended distance for TBI. Methods: We positioned a 30×30×30 cm3 solid water slab phantom at 400 cm SSD and measured PDDs (Exradin A12 and PTW parallel plate ion chambers). A 2 cm thick, 10×10 cm2 cerrobend block was hung 2 cm in front of the phantom. This geometry was reproduced in the planning system for both AAA and Acuros. In AAA, the mass density of the cerrobend block was forced to 9.38 g/cm3 and in Acuros it was forced to 8.0 g/cm3 (limited to selecting stainless steel). Three different relative electron densities (RED) were tested for each algorithm; 4.97, 6.97, and 8.97. Results: PDDs from both Acuros and AAA underestimated the delivered dose. AAA calculated that depth dose was higher for RED of 4.97 as compared to 6.97 and 8.97 but still lower than measured. There was no change in the percent depth dose with changing relative electron densities for Acuros. Conclusion: Care should be taken before using AAA or Acuros with cerrobend blocks as the planning system underestimates dose. Acuros limits the ability to modify RED when compared to AAA.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2016

SU-F-T-515: Increased Skin Dose in Supine Craniospinal Irradiation Due to Carbon Fiber Couch and Vacuum Bag Immobilization Device

Purpose: To measure the surface dose for supine craniospinal irradiation employing posterior beams, treating through an imaging couch and BlueBag immobilization device. Methods: The percentage depth dose (PDD) in the buildup region of a clinical 6 MV photon beam was measured using an Advanced Markus parallel plate ionization chamber in a solid water phantom. The PDD from a 10×10 cm{sup 2} anterior beam was measured at 100 cm SSD, simulating a traditional prone craniospinal technique. The measurements were compared to commissioning and treatment planning system data. The PDD was also measured in a posterior setup with the phantom surface laying directly on the Brainlab carbon fiber imaging couch, with the phantom surface 100 cm from the source, simulating a supine craniospinal setup. The posterior measurements were repeated with a BlueBag vacuum immobilization device between the couch and phantom, with thicknesses of 1.7 cm and 5 cm. The PDD from a 10×10 cm{sup 2} field and a typical 6×30 cm{sup 2} craniospinal field were also compared. The PDDs were normalized at 5 cm to reflect typical craniospinal prescription dose normalization. Results: The measured PDD curve from the anterior setup agreed well with commissioning and treatment planning data, with surface doses of 19.9%, 28.8% and 27.7%, respectively. The surface doses of the 10×10 cm{sup 2} and 6×30 cm{sup 2} fields delivered through the imaging couch were both 122.4%. The supine setup yielded surface doses of 122.4%, 121.6%, and 119.6% for the couch only, 1.7 cm bag, and 5 cm bag setups, respectively. Conclusion: Delivering craniospinal irradiation through a carbon fiber couch removes the majority of skin sparing. The addition of a vacuum bag immobilization device restores some skin sparing, but the magnitude of this effect is negligible.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

Stability-preserving Lossy Compression for Large-scale Partial Differential Equations

Checkpoint/Restart (C/R) strategies are vital for fault tolerance in PDE-based scientific simulations, yet traditional checkpointing incurs significant I/O overhead. Lossy compression offers a scalable solution by reducing checkpoint data size, but conventional methods often lack control over physical invariants (e.g., energy), leading to instability such as oscillations or divergence in Partial Differential Equations (PDE) systems. This paper introduces a stability-preserving compression approach tailored for PDE simulations by explicitly controlling kinetic and potential energy perturbations to ensure stable restarts. Extensive experiments conducted across diverse PDE configurations demonstrate that our method maintains numerical stability with minimal error magnification—even across multiple checkpoint-restart cycles—outperforming state-of-the-art lossy compressors. Parallel evaluations on the Frontier supercomputer show up to 8.4× improvement in checkpoint write performance and 6.3× in read performance, while maintaining relative L2 errors ∼ 2e-6 throughout continued simulation. These results provide practical guidance for balancing compression accuracy, stability, and computational efficiency in large-scale PDE applications.

Gong, Qian [ORNL] (ORCID:0000000235704142)↗

DOE OSTI2022

Inference-Engine v0.1.0

Given a pre-trained neural network, Inference-Engine performs maps network inputs to outputs by executing the forward pass through the provided network. Although the predominant programming language for machine-learning is Python, most high-performance computing (HPC) applications are written in Fortran, C, or C++. Inference-Engine aims to support HPC programs and is written in Fortran, a language with a large feature set supporting interoperability with C. This software exposes concurrency in a portable way by using standard language features that some modern Fortran compilers can exploit with various optimizations, including offloading computation to a Graphics Processing Unit (GPU). In particular, this software makes extensive use of Fortran's "do concurrent" parallel loop construct, implicitly parallel array statements, and pure procedures that can be invoked inside "do concurrent" blocks. Inference-Engine also supports dynamic choice of inference methods at runtime. Two current options include one method that uses Fortran's "dot_product" intrinsic function inside "do concurrent" blocks and another method that instead uses Fortran' "matmul" array intrinsic function. We plan to investigate automatic compiler offloading of "do concurrent" calculations to GPUs and compile-time substitution of optimized libraries such as the Basic Linear Algebra Library (BLAS) for "matmul" invocations. We also envision the potential for the choice of which method to use could happen at program launch based on in situ performance measurements on any given platform.

Rouson, Damian↗

DOE OSTI2015

Relative entropy and optimization-driven coarse-graining methods in VOTCA

We discuss recent advances of the VOTCA package for systematic coarse-graining. Two methods have been implemented, namely the downhill simplex optimization and the relative entropy minimization. We illustrate the new methods by coarse-graining SPC/E bulk water and more complex water-methanol mixture systems. The CG potentials obtained from both methods are then evaluated by comparing the pair distributions from the coarse-grained to the reference atomistic simulations.We have also added a parallel analysis framework to improve the computational efficiency of the coarse-graining process.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2014

Large Scale Computing and Storage Requirements for Basic Energy Sciences: Target 2017. Report of the NERSC Requirements Review Conducted October 8–9, 2013, Gathersburg, MD

The National Energy Research Scientific Computing Center (NERSC) is the primary computing center for the DOE Office of Science, serving approximately 5,000 users working on some 700 projects that involve nearly 600 codes in a wide variety of scientific disciplines. In addition to large-scale computing and storage resources NERSC provides support and expertise that help scientists make efficient use of its systems. The latest review revealed several key requirements, in addition to achieving its goal of characterizing BES computing and storage needs. high-level findings are: 1) Scientists will need access to significantly more computational and storage resources to achieve their goalds and reach BES research objectives; 2) Users will need assistance from NERSC to prepare for Cori (NERSC-8) and follow-on manycore systems; 3) Research teams need to run complex jobs of many different types and scales; 4) BES is a leader in innovative use of HPC and requires a diverse set of resources and services from NERSC; and 5) BES facilities need computational analysis and data storage resources beyond what they can provide. This report expands upon these key points and add others. The results are based upon representative samples, called "case studies," of the needs of science teams within BES. The case study topics were selected by the NERSC meeting coordinators and BES program managers to represent the BES production computing workload. Prepared by BES workshop participants, the case studies contain a summary of science goals, methods of solution, current and future computing requirements, and special software and support needs. Also included are strategies for computing in the highly parallel "many-core" environment that is expected to dominate HPC architectures over the next few years.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

O(N) Quantum Molecular Dynamics (QMD) Algorithms, Code Requirements, Release Notes, and Library Deployment

The Exascale Computing Project (ECP) Co-design Center for Particle Applications (CoPA) is addressing the challenges for particle applications to run on upcoming exascale computing architectures. This includes short- and long-range molecular dynamics (MD), particle-in-cell (PIC), and quantum molecular dynamics (QMD). This document addresses $\mathcal{O}(N)$ QMD. The goal of this CoPA team is to develop $\mathcal{O}(N)$ linear scaling methods for QMD optimized for new and next generation architectures. This will provide the capability to simulate larger systems and run for longer timeframes than is possible today. Focus is initially on the density matrix construction. This requires efficient matrix formats and linear algebra operations for distributed architectures. A significant reduction in the wallclock time for an MD timestep is necessary to achieve practical large scale QMD. Equally challenging is to develop scalable distributed implementations. This requires the exploration of efficient data formats (dense, sparse, etc.), data decomposition and distribution across compute nodes using block- and graph-based methods. Traditional programming models such as MPI/OpenMP, hybrid MPI/OpenMP/Accelerator, as well as asynchronous task-based models will be explored to achieve maximum parallelism. Parallelism at the level of a matrix operation, solver, and/or application needs to be explored to gain the most benefit on new and emerging architectures. This report serves as a “living document” of the additions and enhancements throughout the ECP CoPA project for $\mathcal{O}(N)$ QMD. The following sections address the applications we are working with, the quantum chemistry libraries (BML and PROGRESS), and our co-design exploration through the use of a proxy application.

36 MATERIALS SCIENCE↗

DOE OSTI2025

QCD–Gravity Double Copy in Regge Asymptotics: From $2\rightarrow n$ Amplitudes to Radiation in Shockwave Collisions

This paper discusses multi-particle production in QCD and in gravity at ultrarelativistic energies, their double-copy relations, and strong parallels in emergent shockwave dynamics. Dispersive techniques are applied to derive the BFKL equation for multi-gluon production in Regge asymptotics. Identical methods apply in gravity and are captured by a gravitational Lipatov equation. The building blocks in both cases are Lipatov vertices and reggeized propagators satisfying double-copy relations; in gravity, Weinberg’s soft theorem is recovered as a limit of the Lipatov framework. BFKL evolution in QCD generates wee parton states of maximal occupancy characterized by an emergent semi-hard saturation scale. Renormalization group equations in the Color Glass Condensate (CGC) EFT describe wee parton correlations and their rapidity evolution. A shockwave picture of deeply inelastic scattering and hadron–hadron collisions follows, with multi-particle production described by Cutkosky’s rules in strong time-dependent fields. Gluon radiation in the CGC EFT has a double copy in gravitational shockwave collisions, with a similar correspondence applicable between gluon and graviton shockwave propagators. Possible extensions of this semi-classical double copy are outlined for computing multi-particle production in gravitational shockwave collisions, self-force and tidal contributions, and classical and quantum noise in the focusing of geodesics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2018

Balancing computation and communication power in power constrained clusters

Systems, apparatuses, and methods for balancing computation and communication power in power constrained environments. A data processing cluster with a plurality of compute nodes may perform parallel processing of a workload in a power constrained environment. Nodes that finish tasks early may be power-gated based on one or more conditions. In some scenarios, a node may predict a wait duration and go into a reduced power consumption state if the wait duration is predicted to be greater than a threshold. The power saved by power-gating one or more nodes may be reassigned for use by other nodes. A cluster agent may be configured to reassign the unused power to the active nodes to expedite workload processing.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2016

Synchronous parallel spatially resolved stochastic cluster dynamics

In this work, a spatially resolved stochastic cluster dynamics (SRSCD) model for radiation damage accumulation in metals is implemented using a synchronous parallel kinetic Monte Carlo algorithm. The parallel algorithm is shown to significantly increase the size of representative volumes achievable in SRSCD simulations of radiation damage accumulation. Additionally, weak scaling performance of the method is tested in two cases: (1) an idealized case of Frenkel pair diffusion and annihilation, and (2) a characteristic example problem including defect cluster formation and growth in α-Fe. For the latter case, weak scaling is tested using both Frenkel pair and displacement cascade damage. To improve scaling of simulations with cascade damage, an explicit cascade implantation scheme is developed for cases in which fast-moving defects are created in displacement cascades. For the first time, simulation of radiation damage accumulation in nanopolycrystals can be achieved with a three dimensional rendition of the microstructure, allowing demonstration of the effect of grain size on defect accumulation in Frenkel pair-irradiated α-Fe.

36 MATERIALS SCIENCE↗