A Code Generator for Energy-Efficient Wavefront Parallelization of Uniform Dependence Computations
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Computer Science↗
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Towards quasi-transverse momentum dependent PDFs computable on the lattice
Transverse momentum dependent parton distributions (TMDPDFs) which appear in factorized cross sections involve infinite Wilson lines with edges on or close to the light-cone. Since these TMDPDFs are not directly calculable with a Euclidean path integral in lattice QCD, we study the construction of quasi-TMDPDFs with finite-length spacelike Wilson lines that are amenable to such calculations. We define an infrared consistency test to determine which quasi-TMDPDF definitions are related to the TMDPDF, by carrying out a one-loop study of infrared logarithms of transverse position b T ~Λ QCD -1 , which must agree between them. This agreement is a necessary condition for the two quantities to be related by perturbative matching. TMDPDFs necessarily involve combining a hadron matrix element, which nominally depends on a single light-cone direction, with soft matrix elements that necessarily depend on two light-cone directions. We show at one loop that the simplest definitions of the quasi hadron matrix element, the quasi soft matrix element, and the resulting quasi-TMDPDF all fail the infrared consistency test. Ratios of impact parameter quasi-TMDPDFs still provide nontrivial information about the TMD-PDFs, and are more robust since the soft matrix elements cancel. We show at one loop that such quasi ratios can be matched to ratios of the corresponding TMDPDFs. We also introduce a modified “bent” quasi soft matrix element which yields a quasi-TMDPDF that passes the consistency test with the TMDPDF at one loop, and discuss potential issues at higher orders.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Fast and Scalable Sparse Triangular Solver for Multi-GPU Based HPC Architectures
Designing efficient and scalable sparse linear algebra kernels on modern multi-GPU based HPC systems is a daunting task due to significant irregular memory references and workload imbalance across the GPUs. This is particularly the case for \textit{Sparse Triangular Solver (SpTRSV)} which introduces additional two-dimensional computation dependencies among subsequent computation steps. Dependency information is exchanged and shared among GPUs, thus warrant for efficient memory allocation, data partitioning, and workload distribution as well as fine-grained communication and synchronization support. In this work, we demonstrate that directly adopting unified memory can adversely affect the performance of SpTRSV on multi-GPU architectures, despite linking via fast interconnect like NVLinks and NVSwitches. Alternatively, we employ the latest NVSHMEM technology based on Partitioned Global Address Space programming model to enable efficient fine-grained communication and drastic synchronization overhead reduction. Furthermore, to handle workload imbalance, we propose a malleable task-pool execution model which can further enhance the utilization of GPUs. By applying these techniques, our experiments on the NVIDIA multi-GPU supernode V100-DGX-1 and DGX-2 systems demonstrate that our design can achieve on average 3.53x (up to 9.86x) speedup on a DGX-1 system and 3.66x (up to 9.64x) speedup on a DGX-2 system with 4-GPUs over the Unified-Memory design. The comprehensive sensitivity and scalability studies also show that the proposed zero-copy SpTRSV is able to fully utilize the computing and communication resources of the multi-GPU system.
Xie, Chenhao↗
Simple holographic models of black hole evaporation
Several recent papers have shown a close relationship between entanglement wedge reconstruction and the unitarity of black hole evaporation in AdS/CFT. The analysis of these papers however has a rather puzzling feature: all calculations are done using bulk dynamics which are essentially those Hawking used to predict information loss, but applying ideas from entanglement wedge reconstruction seems to suggest a Page curve which is consistent with information conservation. Why should two different calculations in the same model give different answers for the Page curve? In this note we present a new pair of models which clarify this situation. Our first model gives a holographic illustration of unitary black hole evaporation, in which the analogue of the Hawking radiation purifies itself as expected, and this purification is reproduced by the entanglement wedge analysis. Moreover a smooth black hole interior persists until the last stages the evaporation process. Our second model gives an alternative holographic interpretation of the situation where the bulk evolution leads to information loss: unlike in the models proposed so far, this bulk information loss is correctly reproduced by the entanglement wedge analysis. This serves as an illustration that quantum extremal surfaces are in some sense kinematic: the time-dependence of the entropy they compute depends on the choice of bulk dynamics. In both models no bulk quantum corrections need to be considered: classical extremal surfaces are enough to do the job. We argue that our first model is the one which gives the right analogy for what actually happens to evaporating black holes, but we also emphasize that any complete resolution of the information problem will require an understanding of non-perturbative bulk dynamics.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Serpent transient analyses of GIACINT geometrical change experiments
This paper simulates seven transient experiments with geometrical movements performed at the GIACINT facility of Belarus. These experiments include three slow control rods insertion in more than 25 s, one fast control rod insertion in less than 1 s, and three water moderator draining transients. In the fast control rod insertion experiment, the control rods are first pushed by a mechanical spring and then let fall by gravity in the assembly. In this experiment, the control rods speed varies because of the initial spring force, the gravitational acceleration, and the water buoyancy force. In all other transient experiments, the geometry change occurs with a constant speed. The Serpent computer program was utilized to simulate these transient experiments with geometrical changes by performing two separate computations. One time-independent computation is performed in criticality mode and the other time-dependent computation is performed in dynamic-source mode. The first computation writes the neutron population and delayed neutron precursors for starting the transient simulation. The second computation divides the transient time into several time bins, reads the two files from the first computation, and updates them at the end of each time bin. The Serpent simulation results obtained for this set of experiments are in good agreement with the time dependent experimental measurements. In addition, Serpent and MCNP simulations results show an excellent agreement for the water moderator transient
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
Stabilization of numerical interchange in spectral-element magnetohydrodynamics
In this study, auxiliary numerical projections of the divergence of flow velocity and vorticity parallel to magnetic field are developed and tested for the purpose of suppressing unphysical interchange instability in magnetohydrodynamic simulations. The numerical instability arises with equal-order C 0 finite- and spectral-element expansions of the flow velocity, magnetic field, and pressure and is sensitive to behavior at the limit of resolution. The auxiliary projections are motivated by physical field-line bending, and coercive responses to the projections are added to the flow-velocity equation. Their incomplete expansions are limited to the highest-order orthogonal polynomial in at least one coordinate of the spectral elements. Cylindrical eigenmode computations show that the projections induce convergence from the stable side with first-order ideal-MHD equations during h-refinement and p-refinement. Hyperbolic and parabolic projections and responses are compared, together with different methods for avoiding magnetic divergence error. Lastly, the projections are also shown to be effective in linear and nonlinear time-dependent computations with the NIMROD code [C. R. Sovinec, et al., J. Comput. Phys. 195 (2004) 355-386], provided that the projections introduce numerical dissipation.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
National-Tribal Critical Infrastructure Protection: Collaboration for Extraordinary National Security Benefit
This paper examines national and tribal collaborative opportunities to get ahead of the critical infrastructure insecurity problem. Recommendations are viewed through the lens of the Sandia Labs Tribal Cyber-Energy initiative and national security projects. Recommendations include 1) Collaboratively address national priority and shared challenges to gain faster and better solutions to national priority problems on a smaller yet comprehensive American Indian and Alaskan Native sovereign single-point of authority scale 2) Utilize newer standards-based technologies to provide scalable, capable, and manageable solutions for greatly expanded and connected national critical infrastructures 3) Employ Cyber-Physical-Resilient design preliminary analysis to define concept- to-disposition design requirements for preemptive critical infrastructure risk mitigation and baked-in security; 4) Develop data-centric protection to provide increased information asset protection as data shifts from data-owner operated on-premises infrastructure to virtual service provider data-steward owned and operated off-premises infrastructure; and 5) Balance shared solutions with the National Institute of Science and Technology (NIST) Cybersecurity and Risk Management frameworks, and the System Security Engineering Guidelines. As yet unallocated federal funding would support research, development, the timely application of National-Tribal critical infrastructure protection, and critical infrastructure Cyber disruption response and recovery with extraordinary mutual benefits for the foreseeable future. The Critical Infrastructure Insecurity Problem: Rapid modernization and expansive connectivity are due to advances in Information and Communications Technologies that have sweeping cyber impact across all critical infrastructure sectors. Supervisory Control and Data Acquisition and Industrial Control Systems are particularly impacted as systems long separated from the Internet are now being connected and computerized. Virtualization and mobility create a Data Everywhere-User Anywhere paradigm that has evaporated the enterprise network perimeter. There are multi-front technological challenges at play, where long depended on technologies simply don't scale to current needs resulting in a digital dichotomy of competing old and new standards. New standards-based technologies scale but are not as well-known or as widely deployed, which leaves decision makers, stakeholders, and the workforce in a quandary, caught mid-stream between the technological past and the virtual future. Rapid and expansive cyber threat accompanies disruptive change in connectivity and computational dependencies. A lack of action will exacerbate the problem if new technologies roll out without baked-in security design. The Risk: If National-Tribal CIP collaboration to design in security is not done, then an ongoing state of insufficient bolt-on security and elevated threat exposure will remain for years to come.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
Readout rebalancing for near-term quantum computers
Readout errors are a significant source of noise for near-term intermediate-scale quantum computers. Mismeasuring a qubit as |1) when it should be |0) occurs much less often than mismeasuring a qubit as |0) when it should have been |1). We make the simple observation that one can improve the readout fidelity of quantum computers by applying targeted X gates prior to performing a measurement. These X gates are placed so that the expected number of qubits in the |1) state is minimized. Classical postprocessing can undo the effect of the X gates so that the expectation value of any observable is unchanged. This protocol is designed to have no effect when readout errors are symmetric. We show that the statistical uncertainty following readout error corrections is smaller when using readout rebalancing. The statistical advantage is circuit and computer dependent and is demonstrated for the W state, a Grover search, and for a Gaussian state. The benefit in statistical precision is most pronounced (and nearly a factor of 2 in some cases) when states with many qubits in the excited state have high probability.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
SU-F-T-114: A Novel Anatomically Predictive Extension Model of Computational Human Phantoms for Dose Reconstruction in Retrospective Epidemiological Studies of Second Cancer Risks in Radiotherapy Patients
Purpose: Recent advances in cancer treatments have greatly increased the likelihood of post-treatment patient survival. Secondary malignancies, however, have become a growing concern. Epidemiological studies determining secondary effects in radiotherapy patients require assessment of organ-specific dose both inside and outside the treatment field. An essential input for Monte Carlo modeling of particle transport is radiological images showing full patient anatomy. However, in retrospective studies it is typical to only have partial anatomy from CT scans used during treatment planning. In this study, we developed a multi-step method to extend such limited patient anatomy to full body anatomy for estimating dose to normal tissues located outside the CT scan coverage. Methods: The first step identified a phantom from a library of body size-dependent computational human phantoms by matching the height and weight of patients. Second, a Python algorithm matched the patient CT coverage location in relation to the whole body phantom. Third, an algorithm cut the whole body phantom and scaled them to match the size of the patient. Then, merged the two anatomies into one whole body. We entitled this new approach, Anatomically Predictive Extension (APE). Results: The APE method was examined by comparing the original chest-abdomen-pelvis CT images of the five patients with the APE phantoms developed from only the chest part of the CAP images and whole body phantoms. We achieved average percent differences of tissue volumes of 25.7%, 34.2%, 16.5%, 26.8%, and 31.6% with an average of 27% across all patients. Conclusion: Our APE method extends the limited CT patient anatomy to whole body anatomy by using image processing and computational human phantoms. Our ongoing work includes evaluating the accuracy of these APE phantoms by comparing normal tissue doses in the APE phantoms and doses calculated for the original full CAP images under generic radiotherapy simulations. This research was supported by the NIH Intramural Research Program.
60 APPLIED LIFE SCIENCES↗
TH-CD-202-07: A Methodology for Generating Numerical Phantoms for Radiation Therapy Using Geometric Attribute Distribution Models
Purpose: A persistent challenge for the quality assessment of radiation therapy treatments (e.g. contouring accuracy) is the absence of the known, ground truth for patient data. Moreover, assessment results are often patient-dependent. Computer simulation studies utilizing numerical phantoms can be performed for quality assessment with a known ground truth. However, previously reported numerical phantoms do not include the statistical properties of inter-patient variations, as their models are based on only one patient. In addition, these models do not incorporate tumor data. In this study, a methodology was developed for generating numerical phantoms which encapsulate the statistical variations of patients within radiation therapy, including tumors. Methods: Based on previous work in contouring assessment, geometric attribute distribution (GAD) models were employed to model both the deterministic and stochastic properties of individual organs via principle component analysis. Using pre-existing radiation therapy contour data, the GAD models are trained to model the shape and centroid distributions of each organ. Then, organs with different shapes and positions can be generated by assigning statistically sound weights to the GAD model parameters. Organ contour data from 20 retrospective prostate patient cases were manually extracted and utilized to train the GAD models. As a demonstration, computer-simulated CT images of generated numerical phantoms were calculated and assessed subjectively and objectively for realism. Results: A cohort of numerical phantoms of the male human pelvis was generated. CT images were deemed realistic both subjectively and objectively in terms of image noise power spectrum. Conclusion: A methodology has been developed to generate realistic numerical anthropomorphic phantoms using pre-existing radiation therapy data. The GAD models guarantee that generated organs span the statistical distribution of observed radiation therapy patients, according to the training dataset. The methodology enables radiation therapy treatment assessment with multi-modality imaging and a known ground truth, and without patient-dependent bias.
60 APPLIED LIFE SCIENCES↗
Auger spectroscopy beyond the ultra-short core-hole relaxation time approximation
Abstract We present a time-dependent computational approach to study Auger electron spectroscopy (AES) beyond the ultra-short core-hole relaxation time approximation and, as a test case, we apply it to the paradigmatic example of a one-dimensional Mott insulator represented by a half-filled Hubbard chain. The Auger spectrum is usually calculated by assuming that, after the creation of a core-hole, the system thermalizes almost instantaneously. This leads to a relatively simple analytical expression that uses the ground-state with a core-hole as a reference state and ignores all the transient dynamics related to the screening of the core-hole. In this picture, the response of the system can be associated to the pair spectral function. On the other hand, in our numerical calculations, the core hole is created by a light pulse, allowing one to study the transient dynamics of the system in terms of the pulse duration and in the non-perturbative regime. Time-dependent density matrix renormalization group calculations reveal that the relaxation process involves the creation of a polarization cloud of doublon excitations that have an effect similar to photo-doping. As a consequence, there is a leak of spectral weight to higher energies into what otherwise would be the Mott gap. For longer pulses, these excited states, mostly comprised of doublons, can dominate the spectrum. By changing the duration of the light-pulse, the entire screening process can be resolved in time.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Impulsively generated sausage waves in coronal tubes with transversally continuous structuring
The frequency dependence of the longitudinal group speeds of trapped sausage waves plays an important role in determining impulsively generated wave trains, which have often been invoked to account for quasi-periodic signals in coronal loops. We examine how the group speeds (v{sub gr}) depend on angular frequency (ω) for sausage modes in pressureless coronal tubes with continuous transverse density distributions by solving the dispersion relation pertinent to the case where the density inhomogeneity of arbitrary form occurs in a transition layer of arbitrary thickness. We find that in addition to the transverse lengthscale l and density contrast ρ{sub i}/ρ{sub e}, the group speed behavior also depends on the detailed form of the density inhomogeneity. For parabolic profiles, v{sub gr} always decreases with ω first before increasing again, as happens for the much studied top-hat profiles. For linear profiles, however, the behavior of the ω−v{sub gr} curves is more complex. When ρ{sub i}/ρ{sub e}≲6, the curves become monotonical for large values of l. On the other hand, for higher density contrasts, a local maximum v{sub gr}{sup max} exists in addition to a local minimum v{sub gr}{sup min} when coronal tubes are diffuse. With time-dependent computations, we show that the different behavior of group speed curves, the characteristic speeds v{sub gr}{sup min} and v{sub gr}{sup max} in particular, is reflected in the temporal evolution and Morlet spectra of impulsively generated wave trains. We conclude that the observed quasi-periodic wave trains not only can be employed to probe such key parameters as density contrasts and profile steepness, but also have the potential to discriminate between the unknown forms of the transverse density distribution.
79 ASTRONOMY AND ASTROPHYSICS↗
A modified scheil approach for nucleation-dependent solidification pathways
As-solidified microstructures of near-eutectic alloys often contain multiple primary phases that are not expected from equilibrium phase diagrams. Such microstructures are caused by cooling-rate-dependent solidification pathways, a factor not captured by the Scheil–Gulliver model or variations thereof. Here, we present a model and algorithm that incorporate the critical nucleation undercooling for each solid phase into the Scheil–Gulliver model. We hypothesize that the non-equilibrium microstructure formation is primarily governed by a nucleation-competition mechanism. This mechanism accounts for both stable/metastable phase selection and primary-phase formation within eutectic regions driven by asymmetric nucleation barriers. The model is validated against a hypereutectic Al-Fe alloy, where it successfully reproduces the observed microstructural constituents, revealing the key dependencies of solidification microstructure on nucleation kinetics. Applicability to multicomponent systems is demonstrated through a hypereutectic Al–Fe–Si ternary alloy, where the model successfully predicts divorced eutectic microstructures and the associated oscillatory solidification pathways along univariant lines. As a result, the proposed framework establishes a nucleation-dependent computational approach for interpreting and predicting solidification microstructures.
Alloy design↗
Gluon saturation effects in exclusive heavy vector meson photoproduction
We study exclusive J/ψ and ϒ photoproduction for proton and Pb targets in the high-energy limit, with the energy dependence computed using the linear Balitsky–Fadin–Kuraev–Lipatov and the nonlinear Balitsky–Kovchegov evolution equations. The difference between these two evolution equations can be directly attributed to gluon saturation physics. We find that for proton targets there is no difference between the two approaches at the energies of the currently available data, while for Pb targets in J/ψ production the data shows a clear preference for the evolution with gluon saturation.
UPC↗
An Orbital Basis Set for Double Photoionization of Atoms and Molecules
The ab initio theoretical treatment of one-photon double photoionization processes has been limited to atoms and diatomic molecules by the challenges posed by large grid-based representations of the double ionized continuum wave function. To provide a path for extensions to polyatomics, an energy-adapted orbital basis approach is demonstrated that reduces the dimensions of such representations and simultaneously allows larger time steps in time-dependent computational descriptions of double ionization. Additionally, an algorithm that exploits the diagonal nature of the two-electron integrals in the grid basis and dramatically accelerates the transformation between grid and orbital representations is presented. Excellent agreement between the present results and benchmark theoretical calculations is found for H – and Be atoms, as well as the hydrogen molecule, including for the triply differential cross sections that relate the angular distribution and energy sharing of all of the particles in the molecular frame.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Improv Dynamic Workflows
A workflow is a series of dependent computations which are executed to yield an experimental result, much like sheet music describes a musical performance. Dynamic workflows are like improvisational jazz, in which the musicians create unique, situation-driven, collaborative variations on themes. Dynamic workflows can potentially yield better results, save computation, and/or save human decision-making effort versus pre-specified or manual workflows, as they need not run the exhaustive set of studies which might be required in a pre-specified set, and they make their own experimental design decisions at run time. If you have an existing Maestro study where you would like to save computation and/or human time, Improv is for you. Improv provides core capabilities for creating a simple, hierarchical structure over Maestro studies, allowing you to connect ``experimental'' Maestro strudies with decision-making code to select parameters and run corresponding studies.
Goforth, John↗
An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra
One of the challenges of interpreting electronic circular dichroism (ECD) band spectra is that different states may have different rotatory strength signs, determined by their absolute configuration. If the states are closely spaced and opposite in sign, observed transitions may be washed out by nearby states, unlike absorption spectra where transitions are always positive additive. To accurately compute ECD bands, it is necessary to compute a large number of excited states, which may be prohibitively costly if one uses the linear-response time-dependent density functional theory (TDDFT) framework. Here we implement a real-time, atomic-orbital based TDDFT method for computing the entire ECD spectrum simultaneously. The method is advantageous for large systems with a high density of states. In contrast to previous implementations based on real-space grids, the method is variational, independent of nuclear orientation, and does not rely on pseudopotential approximations, making it suitable for computation of chiroptical properties well into the X-ray regime.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Norovirus RNA‐dependent RNA polymerase: A computational study of metal‐binding preferences
ABSTRACT Norovirus (NV) RNA‐dependent RNA polymerase (RdRP) is essential for replicating the genome of the virus, which makes this enzyme a key target for the development of antiviral agents against NV gastroenteritis. In this work, a complex of NV RdRP bound to manganese ions and an RNA primer‐template duplex was investigated using X‐ray crystallography and hybrid quantum chemical/molecular mechanical simulations. Experimentally, the complex crystallized in a tetragonal crystal form. The nature of the primer/template duplex binding in the resulting structure indicates that the complex is a closed back‐tracked state of the enzyme, in which the ‐end of the primer occupies the position expected for the post‐incorporated nucleotide before translocation. Computationally, it is found that the complex can accept a range of divalent metal cations without marked distortions in the active site structure. The highest binding energy is for copper, followed closely by manganese and iron, and then by zinc, nickel, and cobalt. Proteins 2017; 85:1435–1445. © 2017 Wiley Periodicals, Inc.
Shaik, Md Munan↗