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DOE OSTI2025

Achievable Rates for Concatenated Square Gottesman-Kitaev-Preskill Codes

The Gottesman-Kitaev-Preskill (GKP) codes are known to achieve optimal rates under displacement noise and pure-loss channels, which establishes theoretical foundations for its optimality. However, such optimal rates are only known to be achieved at a discrete set of noise strengths with the current self-dual symplectic lattice construction. In this work, we develop a new coding strategy using concatenated continuous variable-discrete variable encodings to go beyond past results and establish GKP’s optimal rate over all noise strengths. In particular, for displacement noise, the rate is obtained through a constructive approach by concatenating GKP codes with a quantum polar code and analog decoding. For a pure-loss channel, we prove the existence of capacity-achieving GKP codes through a random coding approach. These results highlight the capability of concatenation-based GKP codes and provides new methods for constructing good GKP lattices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

SU-F-T-367: Using PRIMO, a PENELOPE-Based Software, to Improve the Small Field Dosimetry of Linear Accelerators

Purpose: To calculate output correction factors for Varian Clinac 2100iX beams for seven small field detectors and use the values to determine the small field output factors for the linacs at Karolinska university hospital. Methods: Phase space files (psf) for square fields between 0.25cm and 10cm were calculated using the PENELOPE-based PRIMO software. The linac MC-model was tuned by comparing PRIMO-estimated and experimentally determined depth doses and lateral dose-profiles for 40cmx40cm fields. The calculated psf were used as radiation sources to calculate the correction factors of IBA and PTW detectors with the code penEasy/PENELOPE. Results: The optimal tuning parameters of the MClinac model in PRIMO were 5.4 MeV incident electron energy and zero energy spread, focal spot size and beam divergence. Correction factors obtained for the liquid ion chamber (PTW-T31018) are within 1% down to 0.5 cm fields. For unshielded diodes (IBA-EFD, IBA-SFD, PTW-T60017 and PTW-T60018) the corrections are up to 2% at intermediate fields (>1cm side), becoming down to −11% for fields smaller than 1cm. The shielded diode (IBA-PFD and PTW-T60016) corrections vary with field size from 0 to −4%. Volume averaging effects are found for most detectors in the presence of 0.25cm fields. Conclusion: Good agreement was found between correction factors based on PRIMO-generated psf and those from other publications. The calculated factors will be implemented in output factor measurements (using several detectors) in the clinic. PRIMO is a userfriendly general code capable of generating small field psf and can be used without having to code own linac geometries. It can therefore be used to improve the clinical dosimetry, especially in the commissioning of linear accelerators. Important dosimetry data, such as dose-profiles and output factors can be determined more accurately for a specific machine, geometry and setup by using PRIMO and having a MC-model of the detector used.

43 PARTICLE ACCELERATORS↗

DOE OSTI2015

SU-F-BRB-07: A Plan Comparison Tool to Ensure Robustness and Deliverability in Online-Adaptive Radiotherapy

Purpose: To develop a plan comparison tool that will ensure robustness and deliverability through analysis of baseline and online-adaptive radiotherapy plans using similarity metrics. Methods: The ViewRay MRIdian treatment planning system allows export of a plan file that contains plan and delivery information. A software tool was developed to read and compare two plans, providing information and metrics to assess their similarity. In addition to performing direct comparisons (e.g. demographics, ROI volumes, number of segments, total beam-on time), the tool computes and presents histograms of derived metrics (e.g. step-and-shoot segment field sizes, segment average leaf gaps). Such metrics were investigated for their ability to predict that an online-adapted plan reasonably similar to a baseline plan where deliverability has already been established. Results: In the realm of online-adaptive planning, comparing ROI volumes offers a sanity check to verify observations found during contouring. Beyond ROI analysis, it has been found that simply editing contours and re-optimizing to adapt treatment can produce a delivery that is substantially different than the baseline plan (e.g. number of segments increased by 31%), with no changes in optimization parameters and only minor changes in anatomy. Currently the tool can quickly identify large omissions or deviations from baseline expectations. As our online-adaptive patient population increases, we will continue to develop and refine quantitative acceptance criteria for adapted plans and relate them historical delivery QA measurements. Conclusion: The plan comparison tool is in clinical use and reports a wide range of comparison metrics, illustrating key differences between two plans. This independent check is accomplished in seconds and can be performed in parallel to other tasks in the online-adaptive workflow. Current use prevents large planning or delivery errors from occurring, and ongoing refinements will lead to increased assurance of plan quality.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

TUNE: Compiler-Directed Automatic Performance Tuning

This project has developed compiler-directed performance tuning technology targeting the Cray XT4 Jaguar system at Oak Ridge, which has multi-core Opteron nodes with SSE-3 SIMD extensions, and the Cray XE6 Hopper system at NERSC. To achieve this goal, we combined compiler technology for model-guided empirical optimization for memory hierarchies with SIMD code generation, which have been developed by the PIs over the past several years. We examined DOE Office of Science applications to identify performance bottlenecks and apply our system to computational kernels that operate on dense arrays. Our goal for this performance-tuning technology has been to yield hand-tuned levels of performance on DOE Office of Science computational kernels, while allowing application programmers to specify their computations at a high level without requiring manual optimization. Overall, we aim to make our technology for SIMD code generation and memory hierarchy optimization a crucial component of high-productivity Petaflops computing through a close collaboration with the scientists in national laboratories.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1991

Gigaflop performance on a CRAY-2: Multitasking a computational fluid dynamics application

The methodology is described for converting a large, long-running applications code that executed on a single processor of a CRAY-2 supercomputer to a version that executed efficiently on multiple processors. Although the conversion of every application is different, a discussion of the types of modification used to achieve gigaflop performance is included to assist others in the parallelization of applications for CRAY computers, especially those that were developed for other computers. An existing application, from the discipline of computational fluid dynamics, that had utilized over 2000 hrs of CPU time on CRAY-2 during the previous year was chosen as a test case to study the effectiveness of multitasking on a CRAY-2. The nature of dominant calculations within the application indicated that a sustained computational rate of 1 billion floating-point operations per second, or 1 gigaflop, might be achieved. The code was first analyzed and modified for optimal performance on a single processor in a batch environment. After optimal performance on a single CPU was achieved, the code was modified to use multiple processors in a dedicated environment. The results of these two efforts were merged into a single code that had a sustained computational rate of over 1 gigaflop on a CRAY-2. Timings and analysis of performance are given for both single- and multiple-processor runs.

Tennille, Geoffrey M.↗

DOE OSTI2022

Transition core modeling for extended enrichment, accident tolerant fuel using PARCS/Polaris

Current plans and efforts from reactor operators and vendors to include extended enrichment (EE) and accident-tolerant fuel (ATF) in current reactor fleets motivate the study of these changes in reactor physics analysis. This work uses the US Nuclear Regulatory Commission core simulator PARCS to do the core calculation and SCALE Polaris lattice physics code to generate the required homogenized, few-group constants. The lattice model used is based on the GE-14 10x10 assemblies with UO{sub 2} fuels. Both nominal core and transition core are studied in this work, and both cores use GE-14 10x10 assemblies with UO{sub 2} fuel. The nominal core uses regular UO{sub 2} fuel with a maximum enrichment of 5 wt % and ZIRC-2 cladding. The ATF transition core uses FeCrAl cladding and regular UO{sub 2} fuel, while the EE-ATF transition core uses FeCrAl cladding with UO{sub 2} fuel with 8 max wt % enrichment. The accuracy presented in the colorset models verified the capability of the PARCS/Polaris procedures for the transition core analysis. For the whole core calculation, the ATF and EE-ATF transition core models were made in addition to the nominal core model. The core parameters to study are the core power distribution and power peaking factor, doppler temperature coefficients, and control rod worth at cold zero power and hot full power. Comparing the core parameters of the transition cores with the nominal core in PARCS, the results suggest that there is no unexpected outcome for the implementation of ATF and EE fuels. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2009

Discrete Adjoint-Based Design Optimization of Unsteady Turbulent Flows on Dynamic Unstructured Grids

An adjoint-based methodology for design optimization of unsteady turbulent flows on dynamic unstructured grids is described. The implementation relies on an existing unsteady three-dimensional unstructured grid solver capable of dynamic mesh simulations and discrete adjoint capabilities previously developed for steady flows. The discrete equations for the primal and adjoint systems are presented for the backward-difference family of time-integration schemes on both static and dynamic grids. The consistency of sensitivity derivatives is established via comparisons with complex-variable computations. The current work is believed to be the first verified implementation of an adjoint-based optimization methodology for the true time-dependent formulation of the Navier-Stokes equations in a practical computational code. Large-scale shape optimizations are demonstrated for turbulent flows over a tiltrotor geometry and a simulated aeroelastic motion of a fighter jet.

Nielsen, Eric J.↗

NASA NTRS1991

Design of a blade-stiffened composite panel with a hole

A procedure is developed analytically to design and produce an optimized stiffened panel with a centrally located hole. The PASCO panel-buckling analysis and sizing code is employed with the Engineering Analysis Language (EAL) code for finite-element analysis to optimize the design variables. Important design considerations are stiffener height and ply thicknesses in the skin and the stiffener laminates. The EAL code calculates the maximum strains around the hole boundary, and the resulting constraints are combined with the buckling constraint developed by the PASCO code. Cooptimization of the two codes is effected until convergence on the optimal solution is achieved. Results of the analytical procedure are experimentally verified by applying a compressive end-load to graphite-fiber laminated plates with center holes. The experimental results support the analytical procedure, and it is found that for the same weight, the soft-skin designs tested are found to have the best tolerance characteristics and resistance to failure.

Nagendra, S.↗

DOE OSTI2021

GeantV: Results from the Prototype of Concurrent Vector Particle Transport Simulation in HEP

Full detector simulation was among the largest CPU consumers in all CERN experiment software stacks for the first two runs of the Large Hadron Collider. In the early 2010s, it was projected that simulation demands would scale linearly with increasing luminosity, with only partial compensation from increasing computing resources. The extension of fast simulation approaches to cover more use cases that represent a larger fraction of the simulation budget is only part of the solution, because of intrinsic precision limitations. The remainder corresponds to speeding up the simulation software by several factors, which is not achievable by just applying simple optimizations to the current code base. In this context, the GeantV R&D project was launched, aiming to redesign the legacy particle transport code in order to benefit from features of fine-grained parallelism, including vectorization and increased locality of both instruction and data. This paper provides an extensive presentation of the results and achievements of this R&D project, as well as the conclusions and lessons learned from the beta version prototype.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Large-scale GW calculations on pre-exascale HPC systems

The ab initio GW approach is a rigorous Green’s-function-based framework that can be employed to compute electronic excitation properties of a wide variety of materials such as extended systems, molecules, as well as confined and nanostructured materials with a very satisfactory accuracy. However, GW calculations on complex systems are often hindered by the high computational cost associated with the method. Here, in this study, we demonstrate how to significantly speedup GW calculations with a novel algorithm for the computationally intense kernel based on a non-blocking chunked cyclic communication scheme that minimizes latency in MPI messages, allows for overlapping of communication and computation, and improves cache usage in matrix multiplication operations. The optimized version of the code, implemented in the BerkeleyGW software package, is capable of scaling well to the full Cori computer at NERSC (Cray XC40) and achieves over 11 Peta FLOP/s of sustained performance. We showcase our work by performing large-scale GW calculations of defect structures on silicon, which require simulation cells containing over 1700 atoms, and which can now be efficiently executed in just a few minutes on large pre-exascale high-performance computing systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures

The primary focus of GAMESS over the last 5 years has been the development of new high-performance codes that are able to take effective and efficient advantage of the most advanced computer architectures, both CPU and accelerators. These efforts include employing density fitting and fragmentation methods to reduce the high scaling of well-correlated (e.g., coupled-cluster) methods as well as developing novel codes that can take optimal advantage of graphical processing units and other modern accelerators. Because accurate wave functions can be very complex, an important new functionality in GAMESS is the quasi-atomic orbital analysis, an unbiased approach to the understanding of covalent bonds embedded in the wave function. Finally, best practices for the maintenance and distribution of GAMESS are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction

We present the implementation of GAtor, a massively parallel, first-principles genetic algorithm (GA) for molecular crystal structure prediction. GAtor is written in Python and currently interfaces with the FHI-aims code to perform local optimizations and energy evaluations using dispersion-inclusive density functional theory (DFT). GAtor offers a variety of fitness evaluation, selection, crossover, and mutation schemes. Breeding operators designed specifically for molecular crystals provide a balance between exploration and exploitation. Evolutionary niching is implemented in GAtor by using machine learning to cluster the dynamically updated population by structural similarity and then employing a cluster-based fitness function. Evolutionary niching promotes uniform sampling of the potential energy surface by evolving several subpopulations, which helps overcome initial pool biases and selection biases (genetic drift). The various settings offered by GAtor increase the likelihood of locating numerous low-energy minima, including those located in disconnected, hard to reach regions of the potential energy landscape. The best structures generated are re-relaxed and re ranked using a hierarchy of increasingly accurate DFT functionals and dispersion methods. GAtor is applied to a chemically diverse set of four past blind test targets, characterized by different types of intermolecular interactions. Furthermore, the experimentally observed structures and other low-energy structures are found for all four targets. In particular, for Target II, 5-cyano-3-hydroxythiophene, the top ranked putative crystal structure is a Z' = 2 structure with PT symmetry and a scaffold packing motif, which has not been reported previously.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2010

Dielectric magnifying of plasma blocks by nonlinear force acceleration with delayed electron heating

Specific studies were performed in order to increase the thickness of laser generated directed space charge quasineutral plasma blocks with anomalously high ion current densities above 10{sup 11} A/cm{sup 2}. This may lead to an alternative scheme of laser driven fusion with the irradiation of petawatt-picosecond laser pulses. Initial electron densities were used with Rayleigh profiles, because these are unique for inhomogeneous plasmas for undistorted acceleration at very low reflectivity until thermal absorption processes disturb these ideal conditions. Numerical hydrodynamic results based on a genuine two-fluid code are presented to optimize the block generation for possible fast ignition and details show the delay of thermal exchange between the ion and electron plasma fluid.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2012

Dynamic procedure for filtered gyrokinetic simulations

Large eddy simulations (LES) of gyrokinetic plasma turbulence are investigated as interesting candidates to decrease the computational cost. A dynamic procedure is implemented in the gene code, allowing for dynamic optimization of the free parameters of the LES models (setting the amplitudes of dissipative terms). Employing such LES methods, one recovers the free energy and heat flux spectra obtained from highly resolved direct numerical simulations. Systematic comparisons are performed for different values of the temperature gradient and magnetic shear, parameters which are of prime importance in ion temperature gradient driven turbulence. Moreover, the degree of anisotropy of the problem, which can vary with parameters, can be adapted dynamically by the method that shows gyrokinetic large eddy simulation to be a serious candidate to reduce numerical cost of gyrokinetic solvers.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Effects of electron cyclotron current drive on magnetic islands in tokamak plasmas

The effects of the electron cyclotron current drive on magnetic islands in tokamak plasmas are studied using gyrokinetic simulations. By investigating the effects of different characteristics of the driven current, such as current density distribution and deposition location, the factors which can determine the suppression effect on the resistive tearing modes have been explored. It is found that an electron cyclotron wave (ECW) driven current with a larger peak value and more focused deposition region has a better stabilization effect. When the ECW-driven current is closer to the rational surface, it has a better stabilizing effect. These gyrokinetic toroidal code (GTC) linear simulations in the electron fluid limit of the tearing modes in the cylindrical geometry agree well with the magnetohydrodynamic codes. In conclusion, the optimal timing control of the current deposition on resistive tearing modes is demonstrated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Laser-heated capillary discharge waveguides as tunable structures for laser-plasma acceleration

Laser-heated capillary discharge waveguides are novel, low plasma density guiding structures able to guide intense laser pulses over many diffraction lengths and have recently enabled the acceleration of electrons to 7.8 GeV by using a laser-plasma accelerator (LPA). These devices represent an improvement over conventional capillary discharge waveguides, as the channel matched spot size and plasma density can be tuned independently of the capillary radius. This has allowed the guiding of petawatt-scale pulses focused to small spot sizes within large diameter capillaries, preventing laser damage of the capillary structure. High performance channel-guided LPAs require control of matched spot size and density, which experiments and simulations reported here show can be tuned over a wide range via initial discharge and laser parameters. In this paper, measurements of the matched spot size and plasma density in laser-heated capillary discharges are presented, which are found to be in excellent agreement with simulations performed using the MHD code MARPLE. Strategies for optimizing accelerator performance are identified based on these results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Integral Nuclear Data and Benchmarking Needs for Fusion Energy Systems

Fusion energy systems are currently being designed and optimized using radiation transport codes. To deal with the unique environment inside a fusion-based system, many of these designs incorporate novel materials able to withstand the high radiation fields, ensure adequate cooling and thermal protection, and produce tritium. Validation plays a vital role in building trust in the predictive power of these models and computational methods. Validation of a code consists of modeling documented real-world experiments and comparing the code-predicted response to the measured response. Adequate validation requires measured responses from real-world experiments, also known as integral data, that mimic the system being designed, including materials, impinging radiation, and temperature, among other variables. The most trusted integral data are experimental responses that have been through a rigorous benchmarking process that develops a recommended computational model and evaluates all experimental uncertainties. Finally, there are a few research groups around the world that have been producing integral data for fusion applications, but a substantial investment is needed to address the unique validation needs of the fusion community.

Fusion↗

DOE OSTI2015

HELIOS-K: An ultrafast, open-source opacity calculator for radiative transfer

We present an ultrafast opacity calculator that we name HELIOS-K. It takes a line list as an input, computes the shape of each spectral line, and provides an option for grouping an enormous number of lines into a manageable number of bins. We implement a combination of Algorithm 916 and Gauss–Hermite quadrature to compute the Voigt profile, write the code in CUDA, and optimize the computation for graphics processing units (GPUs). We restate the theory of the k-distribution method and use it to reduce ∼10{sup 5}–10{sup 8} lines to ∼10–10{sup 4} wavenumber bins, which may then be used for radiative transfer, atmospheric retrieval and general circulation models. The choice of line-wing cutoff for the Voigt profile is a significant source of error and affects the value of the computed flux by ∼10%. This is an outstanding physical (rather than computational) problem, due to our incomplete knowledge of pressure broadening of spectral lines in the far line wings. We emphasize that this problem remains regardless of whether one performs line-by-line calculations or uses the k-distribution method and affects all calculations of exoplanetary atmospheres requiring the use of wavelength-dependent opacities. We elucidate the correlated-k approximation and demonstrate that it applies equally to inhomogeneous atmospheres with a single atomic/molecular species or homogeneous atmospheres with multiple species. Using a NVIDIA K20 GPU, HELIOS-K is capable of computing an opacity function with ∼10{sup 5} spectral lines in ∼1 s and is publicly available as part of the Exoclimes Simulation Platform (www.exoclime.org).

79 ASTRONOMY AND ASTROPHYSICS↗