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DOE OSTI2017

High-Throughput Computing on High-Performance Platforms: A Case Study

The computing systems used by LHC experiments has historically consisted of the federation of hundreds to thousands of distributed resources, ranging from small to mid-size resource. In spite of the impressive scale of the existing distributed computing solutions, the federation of small to mid-size resources will be insufficient to meet projected future demands. This paper is a case study of how the ATLAS experiment has embraced Titan -- a DOE leadership facility in conjunction with traditional distributed high- throughput computing to reach sustained production scales of approximately 52M core-hours a years. The three main contributions of this paper are: (i) a critical evaluation of design and operational considerations to support the sustained, scalable and production usage of Titan; (ii) a preliminary characterization of a next generation executor for PanDA to support new workloads and advanced execution modes; and (iii) early lessons for how current and future experimental and observational systems can be integrated with production supercomputers and other platforms in a general and extensible manner.

Oleynik, D↗

DOE OSTI2013

LEISURE: Load-Balanced Network-Wide Traffic Measurement and Monitor Placement

We report that network-wide traffic measurement is of interest to network operators to uncover global network behavior for the management tasks of traffic accounting, debugging or troubleshooting, security, and traffic engineering. Increasingly, sophisticated network measurement tasks such as anomaly detection and security forensic analysis are requiring in-depth fine-grained flow-level measurements. However, performing in-depth per-flow measurements (e.g., detailed payload analysis) is often an expensive process. Given the fast-changing Internet traffic landscape and large traffic volume, a single monitor is not capable of accomplishing the measurement tasks for all applications of interest due to its resource constraint. Moreover, uncovering global network behavior requires network-wide traffic measurements at multiple monitors across the network since traffic measured at any single monitor only provides a partial view and may not be sufficient or accurate. These factors call for coordinated measurements among multiple distributed monitors. In this paper, we present a centralized optimization framework, LEISURE (Load- EqualIzed meaSUREment), for load-balancing network measurement workloads across distributed monitors. Specifically, we consider various load-balancing problems under different objectives and study their extensions to support both fixed and flexible monitor deployment scenarios. We formulate the latter flexible monitor deployment case as an MILP (Mixed Integer Linear Programming) problem and propose several heuristic algorithms to approximate the optimal solution and reduce the computation complexity. We evaluate LEISURE via detailed simulations on Abilene and GEANT network traces to show that LEISURE can achieve much better load-balanced performance (e.g., 4.75 × smaller peak workload and 70 × smaller variance in workloads) across all coordinated monitors in comparison to a naive solution (uniform assignment) to accomplish network-wide traffic measurement tasks under the fixed monitor deployment scenario. Lastly, we also show that under the flexible monitor deployment setting, our heuristic solutions can achieve almost the same load-balancing performance as the optimal solution while reducing the computation times by a factor up to 22.5 × in Abilene and 800 × in GEANT.

42 ENGINEERING↗

DOE OSTI2019

Joint Chance Constraints in AC Optimal Power Flow: Improving Bounds through Learning

This paper considers distribution systems with a high penetration of distributed, renewable generation and addresses the problem of incorporating the associated uncertainty into the optimal operation of these networks. Joint chance constraints, which satisfy multiple constraints simultaneously with a prescribed probability, are one way to incorporate uncertainty across sets of constraints, leading to a chance-constrained optimal power flow problem. Departing from the computationally-heavy scenario-based approaches or approximations that transform the joint constraint into conservative deterministic constraints, this paper develops a scalable, data-driven approach which learns operational trends in a power network, eliminates zero-probability events (e.g., inactive constraints), and accurately and efficiently approximates bounds on the joint chance constraint iteratively. In particular, the proposed framework improves upon the classic methods based on the union bound (or Boole's inequality) by generating a much less conservative set of single chance constraints that also guarantees the satisfaction of the original joint constraint. The proposed framework is evaluated numerically using the IEEE 37-node test feeder, focusing on the problem of voltage regulation in distribution grids.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2014

Control algorithms for dynamic attenuators

Purpose: The authors describe algorithms to control dynamic attenuators in CT and compare their performance using simulated scans. Dynamic attenuators are prepatient beam shaping filters that modulate the distribution of x-ray fluence incident on the patient on a view-by-view basis. These attenuators can reduce dose while improving key image quality metrics such as peak or mean variance. In each view, the attenuator presents several degrees of freedom which may be individually adjusted. The total number of degrees of freedom across all views is very large, making many optimization techniques impractical. The authors develop a theory for optimally controlling these attenuators. Special attention is paid to a theoretically perfect attenuator which controls the fluence for each ray individually, but the authors also investigate and compare three other, practical attenuator designs which have been previously proposed: the piecewise-linear attenuator, the translating attenuator, and the double wedge attenuator. Methods: The authors pose and solve the optimization problems of minimizing the mean and peak variance subject to a fixed dose limit. For a perfect attenuator and mean variance minimization, this problem can be solved in simple, closed form. For other attenuator designs, the problem can be decomposed into separate problems for each view to greatly reduce the computational complexity. Peak variance minimization can be approximately solved using iterated, weighted mean variance (WMV) minimization. Also, the authors develop heuristics for the perfect and piecewise-linear attenuators which do not requirea priori knowledge of the patient anatomy. The authors compare these control algorithms on different types of dynamic attenuators using simulated raw data from forward projected DICOM files of a thorax and an abdomen. Results: The translating and double wedge attenuators reduce dose by an average of 30% relative to current techniques (bowtie filter with tube current modulation) without increasing peak variance. The 15-element piecewise-linear dynamic attenuator reduces dose by an average of 42%, and the perfect attenuator reduces dose by an average of 50%. Improvements in peak variance are several times larger than improvements in mean variance. Heuristic control eliminates the need for a prescan. For the piecewise-linear attenuator, the cost of heuristic control is an increase in dose of 9%. The proposed iterated WMV minimization produces results that are within a few percent of the true solution. Conclusions: Dynamic attenuators show potential for significant dose reduction. A wide class of dynamic attenuators can be accurately controlled using the described methods.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2014

SU-E-T-258: Parallel Optimization of Beam Configurations for CyberKnife Treatments

Purpose: The CyberKnife delivers a large number of beams originating at different non-planar positions and with different orientation. We study how much the quality of treatment plans depends on the beams considered during plan optimization. Particularly, we evaluate a new approach to search for optimal treatment plans in parallel by running optimization steps concurrently. Methods: So far, no deterministic, complete and efficient method to select the optimal beam configuration for robotic SRS/SBRT is known. Considering a large candidate beam set increases the likelihood to achieve a good plan, but the optimization problem becomes large and impractical to solve. We have implemented an approach that parallelizes the search by solving multiple linear programming problems concurrently while iteratively resampling zero weighted beams. Each optimization problem contains the same set of constraints but different variables representing candidate beams. The search is synchronized by sharing the resulting basis variables among the parallel optimizations. We demonstrate the utility of the approach based on an actual spinal case with the objective to improve the coverage. Results: The objective function is falling and reaches a value of 5000 after 49, 31, 25 and 15 iterations for 1, 2, 4, and 8 parallel processes. This corresponds to approximately 97% coverage in 77%, 59%, and 36% of the mean number of iterations with one process for 2, 4, and 8 parallel processes, respectively. Overall, coverage increases from approximately 91.5% to approximately 98.5%. Conclusion: While on our current computer with uniform memory access the reduced number of iterations does not translate into a similar speedup, the approach illustrates how to effectively parallelize the search for the optimal beam configuration. The experimental results also indicate that for complex geometries the beam selection is critical for further plan optimization.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2016

SU-G-TeP1-15: Toward a Novel GPU Accelerated Deterministic Solution to the Linear Boltzmann Transport Equation

Purpose: To develop a Graphic Processor Unit (GPU) accelerated deterministic solution to the Linear Boltzmann Transport Equation (LBTE) for accurate dose calculations in radiotherapy (RT). A deterministic solution yields the potential for major speed improvements due to the sparse matrix-vector and vector-vector multiplications and would thus be of benefit to RT. Methods: In order to leverage the massively parallel architecture of GPUs, the first order LBTE was reformulated as a second order self-adjoint equation using the Least Squares Finite Element Method (LSFEM). This produces a symmetric positive-definite matrix which is efficiently solved using a parallelized conjugate gradient (CG) solver. The LSFEM formalism is applied in space, discrete ordinates is applied in angle, and the Multigroup method is applied in energy. The final linear system of equations produced is tightly coupled in space and angle. Our code written in CUDA-C was benchmarked on an Nvidia GeForce TITAN-X GPU against an Intel i7-6700K CPU. A spatial mesh of 30,950 tetrahedral elements was used with an S4 angular approximation. Results: To avoid repeating a full computationally intensive finite element matrix assembly at each Multigroup energy, a novel mapping algorithm was developed which minimized the operations required at each energy. Additionally, a parallelized memory mapping for the kronecker product between the sparse spatial and angular matrices, including Dirichlet boundary conditions, was created. Atomicity is preserved by graph-coloring overlapping nodes into separate kernel launches. The one-time mapping calculations for matrix assembly, kronecker product, and boundary condition application took 452±1ms on GPU. Matrix assembly for 16 energy groups took 556±3s on CPU, and 358±2ms on GPU using the mappings developed. The CG solver took 93±1s on CPU, and 468±2ms on GPU. Conclusion: Three computationally intensive subroutines in deterministically solving the LBTE have been formulated on GPU, resulting in two orders of magnitude speedup. Funding support from Natural Sciences and Engineering Research Council and Alberta Innovates Health Solutions. Dr. Fallone is a co-founder and CEO of MagnetTx Oncology Solutions (under discussions to license Alberta bi-planar linac MR for commercialization).

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Matrix element corrections in the PYTHIA8 parton shower in the context of matched simulations at next-to-leading order

We discuss the role of matrix element corrections (MEC) to parton showers in the context of MC@NLO-type matchings for processes that feature unstable resonances, where MEC are liable to result in double-counting issues, and are thus generally not employed. By working with PYTHIA8 , we show that disabling all MEC is actually unnecessary in computations based on the narrow-width approximation, and we propose alternative MEC settings which, while still avoiding double counting, allow one to include hard-recoil effects in the simulations of resonance decays. We illustrate our findings by considering $t\overline{t}$ production at the LHC, and by comparing MadGraph5-aMC@NLO predictions with those of POWHEG-BOX and standalone PYTHIA8 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2014

spammpack, Version 2013-06-18

This library is an implementation of the Sparse Approximate Matrix Multiplication (SpAMM) algorithm introduced. It provides a matrix data type, and an approximate matrix product, which exhibits linear scaling computational complexity for matrices with decay. The product error and the performance of the multiply can be tuned by choosing an appropriate tolerance. The library can be compiled for serial execution or parallel execution on shared memory systems with an OpenMP capable compiler

Source record↗

DOE OSTI2021

Energy Exascale Earth System Model v2.0

First release of version 2 of the Energy Exascale Earth System Model. The atmosphere component remains EAM. Major changes since version 1 include: all column-physics parameterizations are computed on a separate grid that has approximately half the number of points of the dynamics grid, a new nonhydrostatic dynamical core (running in hydrostatic mode) with semi-Lagrangian tracer transport, CLUBB updated from v1 to v2, a new convective trigger (dCAPE/ULL) based on the dynamic Convective Available Potential Energy (CAPE) (dCAPE) and the Unrestricted Launch Level (ULL) concepts is used in ZM. minimum cloud droplet number changed, gravity wave drag energy conservation fixed and new tunings used, dust emission size distribution changed to emit more coarse dust particles The land component is still ELM. Major changes since version 1 include: using SNICAR-AD for radiation in snow to match the sea-ice model and fixing bugs in snow compaction and water state calculation. The ocean component remains MPAS-ocean. Major change since version 1 include: Redi isopycnal mixing has been updated, tested, and tuned in combination with the Gent-McWilliams parameterization, a sign error was fixed in the 3rd-order flux routines, the mesh used in low-resolution coupled cases was modified and the time steps adjusted, new regionally refined meshes were created, one focused on North America and another on the Southern Ocean, including ice shelf cavities. The sea-ice component remains MPAS-seaice. Major changes since version 1 include: A new heat- and freshwater-conserving coupling of frazil ice, turning off of SSH filtering, addition of SNICAR-AD and snow grain aging. The land-ice component remains MPAS-Albany-landIce (MALI) and is a static ice sheet. There is more out-of-the-box support for cryosphere configurations including the new regionally refined configuration around Antarctica with ice shelf cavities. The river model is MOSART. The half-degree river mesh was redone so it no longer treats Black and Caspian seas as ocean. The coupler remains cpl7/MCT. Major changes since version 1 include handling of ice shelf melt fluxes (heat / freshwater exchange with the ocean), and data icebergs. All components allow regional refinement of their meshes and two separate example of refinement, one in and around North America and one around Antarctica and the Southern Ocean, are provided.

E3SM Project, DOE↗

DOE OSTI2019

WISE-CASING: Containment and Monitoring Institute (CaMI), Calgary, Canada FEM-DC Model

For the model calculation we applied EM3D using completion diagram of CaMI site and a background resistivity consistent with the borehole logs. It was also important to use the accurate position of the return electrode. We note that for the data fit the code also incorporated well casings for well INJ and the other observation well, either OB1 or OB2, in the calculation. In summary, we demonstrate here, for this particular case, that the DC results may be a reasonable approximation to the low frequency EM data collected at CaMI. If this approximation continues to hold, then the extreme computational efficiency offered by the hierarchical modeling used in the DC simulations will permit us to explore far more model complexity, especially the pervasive and troublesome data artifacts that arise when doing EM surveys in mature, culturally developed sites. In Brief, both the low frequency and DC simulation codes provided very consistent results that match the field data really well, indicating their capability to help monitoring borehole integrity with the low frequency EM method.

15 GEOTHERMAL ENERGY↗

DOE OSTI2014

GPU-Accelerated Long-Term Simulations of Beam-Beam Effects in Colliders

We present an update on the development of the new code for long-term simulation of beam-beameffects in particle colliders. The underlying physical model relies on a matrix-based arbitrary-order particle tracking (including a symplectic option) for beam transport and the generalized Bassetti-Erskine approximation for beam-beam interaction. The computations are accelerated through a parallel implementation on a hybrid GPU/CPU platform. With the new code, previously computationally prohibitive longterm simulations become tractable. The new code will be used to model the proposed Medium-energy Electron-Ion Collider (MEIC) at Jefferson Lab.

Terzic, B.↗

DOE OSTI2022

Hierarchical Optimal Power Flow with Improved Gradient Evaluation

Existing algorithms to solve alternating-current optimal power flow (AC-OPF) often exploit linear approximations to simplify system models and accelerate computations. In this paper, we improve a recent hierarchical OPF algorithm, which rested on primal-dual gradients evaluated in a linearized distribution power flow model. Specifically, we identify a risk of voltage violation arising from the model linearization, and propose a more accurate gradient evaluation method to eliminate that risk. We further develop a hierarchical primal-dual algorithm to solve OPF based on the proposed gradient evaluation method. Numerical results on IEEE networks show that our algorithm can enhance voltage safety with satisfactory computational efficiency.

distributed algorithm↗

DOE OSTI2016

ON THE ROLE OF TACHOCLINES IN SOLAR AND STELLAR DYNAMOS

Rotational shear layers at the boundary between radiative and convective zones, tachoclines, play a key role in the process of magnetic field generation in solar-like stars. We present two sets of global simulations of rotating turbulent convection and dynamo. The first set considers a stellar convective envelope only; the second one, aiming at the formation of a tachocline, also considers the upper part of the radiative zone. Our results indicate that the resulting properties of the mean flows and dynamo, such as the growth rate, saturation energy, and mode, depend on the Rossby number (Ro). For the first set of models either oscillatory (with ∼2 yr period) or steady dynamo solutions are obtained. The models in the second set naturally develop a tachocline, which in turn leads to the generation of a strong mean magnetic field. Since the field is also deposited in the stable deeper layer, its evolutionary timescale is much longer than in the models without a tachocline. Surprisingly, the magnetic field in the upper turbulent convection zone evolves on the same timescale as the deep field. These models result in either an oscillatory dynamo with a ∼30 yr period or a steady dynamo depending on Ro. In terms of the mean-field dynamo coefficients computed using the first-order smoothing approximation, the field evolution in the oscillatory models without a tachocline seems to be consistent with dynamo waves propagating according to the Parker–Yoshimura sign rule. In the models with tachoclines the dynamics is more complex and involves other transport mechanisms as well as tachocline instabilities.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

The Galaxy Count Correlation Function in Redshift Space Revisited

In the near future, cosmology will enter the wide and deep galaxy survey era, enabling high-precision studies of the large-scale structure of the universe in three dimensions. To test cosmological models and determine their parameters accurately, it is necessary to use data with exact theoretical expectations expressed in observational parameter space (angles and redshift). The data-driven, galaxy number count fluctuations on redshift shells can be used to build correlation functions ξ(θ,z{sub 1},z{sub 2}) on and between shells to probe the baryonic acoustic oscillations and distance-redshift distortions, as well as gravitational lensing and other relativistic effects. To obtain a numerical estimation of ξ(θ,z{sub 1},z{sub 2}) from a cosmological model, it is typical to use either a closed form derived from a tripolar spherical expansion or to compute the power spectrum C{sub ℓ}(z{sub 1},z{sub 2}) and perform a Legendre polynomial P{sub ℓ}(cos θ) expansion. Here, we present a new derivation of a ξ(θ,z{sub 1},z{sub 2}) closed form using the spherical harmonic expansion and proceeding to an infinite sum over multipoles thanks to an addition theorem. We demonstrate that this new expression is perfectly compatible with the existing closed forms but is simpler to establish and manipulate. We provide formulas for the leading density and redshift-space contributions, but also show how Doppler-like and lensing terms can be easily included in this formalism. We have implemented and made publicly available software for computing those correlations efficiently, without any Limber approximation, and validated this software with the CLASSgal code. It is available at https://gitlab.in2p3.fr/campagne/AngPow.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

GPU-optimized Code for Long-term Simulations of Beam-beam Effects in Colliders

We report on the development of the new code for long-term simulation of beam-beam effects in particle colliders. The underlying physical model relies on a matrix-based arbitrary-order symplectic particle tracking for beam transport and the Bassetti-Erskine approximation for beam-beam interaction. The computations are accelerated through a parallel implementation on a hybrid GPU/CPU platform. With the new code, a previously computationally prohibitive long-term simulations become tractable. We use the new code to model the proposed medium-energy electron-ion collider (MEIC) at Jefferson Lab.

43 PARTICLE ACCELERATORS↗

DOE OSTI2014

spammpack, Version 2013-06-18

Source record↗

DOE OSTI2017

Kriging-Based Inverse Uncertainty Quantification of BISON Fission Gas Release Model

Nuclear reactor fuel performance analysis studies the thermo-mechanical behavior of fuel rods and verify their compliance with safety criteria under both normal operation and accidental conditions. One of the major concerns in fuel performance analysis is the behavior of the fission gases xenon and krypton in uranium dioxide fuel, which significantly affect the thermo-mechanical performance of the nuclear fuel rods employed in current LWRs. Previously, the modeling of fission gas release (FGR) in nuclear fuel performance codes have been relying on empirical models which are not applicable beyond their range of calibration. Recently a more efficient and flexible physics-based FGR and swelling model that can describe a wider range of reactor operation conditions have been implemented in fuel performance code BISON. In this work, we performed Bayesian calibration to inversely quantify the uncertainties associated with the 5 tuning parameters in BISON FGR model, based on the time-dependent FGR measurement data from Riso-AN3 benchmark. It takes around 1 hour and 40 minutes for BISON to simulate the Riso-AN3 benchmark with a moderate mesh size using 32 processors. As hundreds of thousands of BISON simulations are needed during Markov Chain Monte Carlo (MCMC) sampling, running BISON directly is not a viable solution. Therefore we propose to use Kriging-based metamodels to replace BISON during MCMC sampling. Surrogate model is an approximation of the input/output relation of a computer code/model. It is also called metamodel, response surface, emulator. Surrogate models usually take much less computational time than the original model (like BISON) while maintaining the input/output relation of the original model to a desirable accuracy. Constructing the metamodels normally requires small number of executions of the original model. Once validated, metamodels can be used to perform uncertainty and sensitivity analysis, Bayesian calibration, optimization, etc.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2014

Limitation of parallel flow in double diffusive convection: Two- and three-dimensional transitions in a horizontal porous domain

Two-dimensional (2D) and three-dimensional (3D) numerical simulations of double diffusion natural convection in an elongated enclosure filled with a binary fluid saturating a porous medium are carried out in the present work. The Boussinesq approximation is made in the formulation of the problem, and Neumann boundary conditions for temperature and concentration are adopted, respectively, on vertical and horizontal walls of the cavity. The used numerical method is based on the control volume approach, with the third order quadratic upstream interpolation scheme in approximating the advection terms. A semi implicit method algorithm is used to handle the velocity-pressure coupling. To avoid the excessively high computer time inherent to the solution of 3D natural convection problems, full approximation storage with full multigrid method is used to solve the problem. A wide range of the controlling parameters (Rayleigh-Darcy number Ra, lateral aspect ratio Ay, Lewis number Le, and the buoyancy ration N) is investigated. We clearly show that increasing the depth of the cavity (i.e., the lateral aspect ratio) has an important effect on the flow patterns. The 2D perfect parallel flows obtained for small lateral aspect ratio are drastically destabilized by increasing the cavity lateral dimension. This yields a 3D fluid motion with a much more complex flow pattern and the usually considered 2D parallel flow model cannot be applied.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗