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Data Locality Enhancement of Dynamic Simulations for Exascale Computing (Final Report)

The development of modern processors exhibits two trends that complicate the optimizations of modern software. The first is the increasing sensitivity of processors' throughput to irregularities in computation. With more processors produced through a massive integration of simple cores, future systems will increasingly favor regular data-level parallel computations, but deviate from the needs of applications with complex patterns. Some evidences are already shown on Graphic Processing Units (GPU): Irregular data accesses (e.g., indirect references A[D[i]]) and conditional branches are limiting many GPU applications' performance at a level an order of magnitude lower than the peak of GPU. The second hardware trend is the growing gap between memory bandwidth and the aggregate speed—that is, the sum of all cores' computing power—of a Chip Multiprocessor (CMP). Despite the capped growth of the peak CPU speed, the aggregate speed of a CMP keeps increasing as more cores get into a single chip. It is expected that by 2018, node concurrency in an exascale system will increase by hundreds of times, whereas, memory bandwidth will expand by only 10 to 20 times. Consequently, data movement and storage is expected to consume more than 70% of the total system power. Bridging this gap is difficult; the complexities of modern CMP memory hierarchy make it even harder: Data cache becomes shared among computing units, and the sharing is often non-uniform—whether two computing units share a cache depends on their proximity and the level of the cache. On the recent IBM Power7 architecture, for instance, four hardware contexts (or SMT threads) in a core share the entire memory hierarchy, all cores in one chip share an on-chip L3 cache, and cores across chips share L3 and main memory through off-chip connections. These two trends complicate the translation of computing power into performance, especially for a program with either intensive data accesses or complex patterns in data accesses or control flow paths. Unfortunately, both attributes present and will persist in a class of important applications. For instance, many scientific simulations deal with a large volume of data. And meanwhile, as most real-world processes are non-uniform and evolving (e.g., the evolution of a galaxy or the process of a drug injection), both the computations and data accesses of these programs tend to be irregular and dynamically changing. Currently, the lack of support to these applications on modern CMP severely limits their performance. On GPU, as our recent study shows and other studies echo, performance enhancement of a factor of integers is possible when memory accesses or control flows are streamlined for a set of GPU applications. On multicore CPU, our studies show that traditional locality enhancement, for being oblivious to the new features of multicore memory hierarchy, may even cause large slowdown to data-intensive dynamic applications. The severity of the issues is expected to worsen as the two hardware trends continue. Some recent studies try to match software with the trends, but in a limited scope or manner. For irregularities on GPU, most studies focus on irregularities analyzable through static analysis (e.g., data accesses in regular loops). Dynamic irregularities are harder to address because the needed analysis and transformations typically have to happen at run time. Some other research resorts to hardware extensions, an actual adoption of which is unclear for the entailed space cost and complexity. For data locality, recent years have seen some exploitations of the new memory hierarchy on multicore for performance, but most of them are on process or thread scheduling, rather than program transformations. Our recent study reveals that program-level transformations may magnify the scheduling benefits by a factor of seven, concluding that program-level transformation should play a central role for data locality enhancement on modern CMP. But research in this direction has been sparse, and most have focused on data layout or cache performance modeling, rather than program transformations to match with the new memory hierarchy features. Overall, it is still an open question how to bridge the gap between dynamic computations and the two prominent properties of modern processors. The goal of this project is to develop a set of techniques and software tools to enhance the matching between memory accesses in dynamic simulations and the prominent features of modern and future CMP, alleviating the memory performance issues for petascale and exascale computing. This report summarizes the discoveries and products produced throughout this project. It includes free launch, a new software approach to overcoming the shortcomings of both methods; coherence-free multiview, an approach that allows multiple views of a single data object to co-exist on GPU memory during a GPU kernel execution; algorithmic optimizations to data analytics problems, especially those that involve lots of distance calculations. Supporting dynamic parallelism is important for GPU to benefit a broad range of applications. There are currently two fundamental ways for programs to exploit dynamic parallelism on GPU: a software-based approach with software-managed worklists, and a hardware-based approach through dynamic subkernel launches. Neither is satisfactory. The former is complicated to program and is often subject to some load imbalance; the latter suffers large runtime overhead. In this work, we propose free launch, a new software approach to overcoming the shortcomings of both methods. It allows programmers to use subkernel launches to express dynamic parallelism. It employs a novel compiler-based code transformation named subkernel launch removal to replace the subkernel launches with the reuse of parent threads. Coupled with an adaptive task assignment mechanism, the transformation reassigns the tasks in the subkernels to the parent threads with a good load balance. The technique requires no hardware extensions, immediately deployable on existing GPUs. It keeps the programming convenience of the subkernel launch-based approach while avoiding its large runtime overhead. Meanwhile, its superior load balancing makes it outperform manual worklist-based techniques by 3X on average. The work was published at the 48th Annual IEEE/ACM International Symposium on Microarchitecture (Micro'2015). A Graphic Processing Unit (GPU) system is typically equipped with many types of memory (e.g., global, constant, texture, shared, cache). Data placement determines what data are placed on which type of memory, essential for GPU memory performance. Prior optimizations of data placement always require a single view of a data object on memory, which limits the optimization effectiveness. In this work, we propose coherence-free multiview, an approach that allows multiple views of a single data object to co-exist on GPU memory during a GPU kernel execution. We demonstrate that under certain conditions, the multiple views can remain incoherent while facilitating enhanced data placement. We present a theorem and some compiler support to ensure the soundness of the usage of coherence-free multiview. We further develop reference-discerning data placement, a new way to enhance data placements on GPU. It enables more flexible data placements by using coherence-free multiview to leverage the slack in coherence requirement of some GPU programs. Experiments on three types of GPU systems show that, with less than 200KB space cost, the new data placement technique can provide a 1.6X average (up to 4.27X) speedup. In addition, we have examined algorithmic optimizations to data analytics problems, especially those that involve lots of distance calculations. Computing distances among data points is an essential part of many important algorithms in data analytics, graph analysis, and other domains. In each of these domains, developers have spent significant manual effort optimizing algorithms, often through novel applications of the triangle equality, in order to minimize the number of distance computations in the algorithms. In this work, we observe that many algorithms across these domains can be generalized as an instance of a generic distance-related abstraction. Based on this abstraction, we derive seven principles for correctly applying the triangular inequality to optimize distance-related algorithms. Guided by the findings, we develop Triangular OPtimizer (TOP), the first software framework that is able to automatically produce optimized algorithms that either matches or outperforms manually designed algorithms for solving distance-related problems. TOP achieves up to 237x speedups and 2.5X on average. The work has been published at the 32nd International Conference on Machine Learning (ICML'15) and the 41st International Conference on Very Large Data Bases (VLDB'15).

42 ENGINEERING↗

Reactivity Effects at Mayak Production Association January 2, 1958 Criticality Accident Using Serpent 2 and OpenFOAM

The process nuclear criticality accident that occurred at the Mayak Production Association (Chelyabinsk 40) on January 2, 1958 involving a vessel of uranyl nitrate solution claimed the lives of three workers and left a fourth worker with continuing health problems. There are a myriad of uncertain parameters involved with this accident: What was the molarity of the solution? How much solution was in the vessel at the time of the accident? In what position was the vessel and the solution when it went critical? How important was the impact of reflection due to the workers and/or the floor? These uncertain parameters have made this accident particularly difficult to analyze in the past. This work aims to lower the uncertainty on some of these parameters. A most-probable solution composition is determined by comparing literature on the physical properties of uranyl nitrate solutions to those presented in LA-13638, which describes the accident in question. Using this most-probable solution, the main contributions to the reactivity of the system and hence the eventual accident, are identified through Serpent 2 and OpenFOAM analyses. Serpent 2, a Monte Carlo software tool, is used to perform calculations of the reactivity effects of lowering the vessel toward the floor and the reactivity added by the close proximity of workers. OpenFOAM, a C++ partial differential equation solver toolkit, is used to simulate the fluid inside the vessel as the vessel is tipped. This is done by treating the solution and air inside the vessel as two incompressible, isothermal, and immiscible fluids using a volume of fluid (VoF) approach. The goal of this approach is simply to track the interface between the two fluids, and hence give an accurate description of the geometrical structure of the solution as the vessel is tipped. These two unique tools are then coupled to provide a time-dependent flow simulation to study the effect that the changing geometrical structure had on the criticality of the system, which is novel to the criticality safety field. This work provides a more accurate picture of the accident going forward.

97 MATHEMATICS AND COMPUTING↗

Hybrid Analytics Solution for Power Plant Operations

Expert Microsystems, Inc., MapEx Software Inc. and XMPLR Energy LLC have teamed to submit a proposal to the US Department of Energy’s Office of Fossil Energy to improve the efficiency, reliability and flexibility of existing coal-based power plants. The project, titled Hybrid Analytics Solution to Improve Coal Power Plant Operations (the “Hybrid Analytics” project), will develop, demonstrate and commercialize a novel approach that integrates two proven real-time monitoring techniques. The Hybrid Analytics approach integrates into a single, integrated solution: a) an established, advanced data-driven analytics solution that includes artificial intelligence, advanced pattern recognition and machine-learning techniques and b) a well-proven, first principle thermal heat balance model solution. The future role of coal plants will depend on the ability to cycle and follow loads to meet marginal power demands, accommodate renewables and support the grid. Essential to success in this new role is a plant’s ability to maintain high reliability, efficiency and flexibility. However, these changing operational demands put significant stresses on power plant components that directly impact the ability to deliver these requirements. In the past, plants have independently monitored performance using physics-based solutions (heat rate, boiler losses, etc.) and reliability using data-driven analytics (advanced pattern recognition). The Hybrid Analytics solution integrates both approaches to enhance fault detection, provide automated diagnostics and estimates of remaining time to act, and provide critical, enhanced and accurate real-time information to coal plant operators. As a result, coal plants can improve efficiency, reliability, and flexibility and can cost-effectively maintain their key role in the power delivery system.

01 COAL, LIGNITE, AND PEAT↗

Reactivity effects at the Mayak production association, January 2, 1958 criticality accident using serpent 2 and openFOAM - 14444

The process nuclear criticality accident that occurred at the Mayak Production Association (Chelyabinsk-40) on January 2, 1958 involving a vessel of uranyl nitrate solution claimed the lives of three workers and left a fourth worker with continuing health problems. There are a myriad of uncertain parameters involved with this accident: What was the molarity of the solution? How much solution was in the vessel at the time of the accident? In what position was the vessel and the solution when it went critical? How important was the impact of reflection due to the workers and/or the floor? These uncertain parameters have made this accident particularly difficult to analyze in the past. This work aims to lower the uncertainty on some of these parameters. A most-probable solution composition is determined by comparing literature on the physical properties of uranyl nitrate solutions to those presented in LA-13638 [1], which describes the accident in question. Using this most-probable solution, the main contributions to the reactivity of the system and hence the eventual accident, are identified through Serpent 2 and OpenFOAM analyses. Serpent 2, a Monte Carlo software tool, is used to perform calculations of the reactivity effects of lowering the vessel toward the floor and the reactivity added by the close proximity of workers. OpenFOAM, a C++ partial differential equation solver toolkit, is used to simulate the fluid inside the vessel as the vessel is tipped. This is done by treating the solution and air inside the vessel as two incompressible, isothermal, and immiscible fluids using a volume of fluid (VoF) approach. The goal of this approach is simply to track the interface between the two fluids, and hence give an accurate description of the geometrical structure of the solution as the vessel is tipped. These two unique tools are then coupled to provide a time-dependent flow simulation to study the effect that the changing geometrical structure had on the criticality of the system, which is novel to the criticality safety field. This work provides a more accurate picture of the accident going forward. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

New approach for calibration the efficiency of HpGe detectors

This work evaluates the efficiency calibrating of HpGe detector coupled with Canberra GC3018 with Genie 2000 software and Ortec GEM25-76-XLB-C with Gamma Vision software; available at Neutron activation analysis laboratory in Malaysian Nuclear Agency (NM). The efficiency calibration curve was constructed from measurement of an IAEA, standard gamma–point sources set composed by {sup 214}Am, {sup 57}Co, {sup 133}Ba, {sup 152}Eu, {sup 137}Cs and {sup 60}Co. The efficiency calibrations were performed for three different geometries: 5, 10 and 15 cm distances from the end cap detector. The polynomial parameters functions were simulated through a computer program, MATLAB in order to find an accurate fit to the experimental data points. The efficiency equation was established from the known fitted parameters which allow for the efficiency evaluation at particular energy of interest. The study shows that significant deviations in the efficiency, depending on the source-detector distance and photon energy.

42 ENGINEERING↗

Assessment of potential advantages of relevant ions for particle therapy: A model based study

Purpose: Different ion types offer different physical and biological advantages for therapeutic applications. The purpose of this work is to assess the advantages of the most commonly used ions in particle therapy, i.e., carbon ({sup 12}C), helium ({sup 4}He), and protons ({sup 1}H) for different treatment scenarios. Methods: A treatment planning analysis based on idealized target geometries was performed using the treatment planning software TRiP98. For the prediction of the relative biological effectiveness (RBE) that is required for biological optimization in treatment planning the local effect model (LEM IV) was used. To compare the three ion types, the peak-to-entrance ratio (PER) was determined for the physical dose (PER{sub PHY} {sub S}), the RBE (PER{sub RBE}), and the RBE-weighted dose (PER{sub BIO}) resulting for different dose-levels, field configurations, and tissue types. Further, the dose contribution to artificial organs at risk (OAR) was assessed and a comparison of the dose distribution for the different ion types was performed for a patient with chordoma of the skull base. Results: The study showed that the advantages of the ions depend on the physical and biological properties and the interplay of both. In the case of protons, the consideration of a variable RBE instead of the clinically applied generic RBE of 1.1 indicates an advantage in terms of an increased PER{sub RBE} for the analyzed configurations. Due to the fact that protons show a somewhat better PER{sub PHY} {sub S} compared to helium and carbon ions whereas helium shows a higher PER{sub RBE} compared to protons, both protons and helium ions show a similar RBE-weighted dose distribution. Carbon ions show the largest variation of the PER{sub RBE} with tissue type and a benefit for radioresistant tumor types due to their higher LET. Furthermore, in the case of a two-field irradiation, an additional gain in terms of PER{sub BIO} is observed when using an orthogonal field configuration for carbon ions as compared to opposing fields. In contrast, for protons, the PER{sub BIO} is almost independent on the field configuration. Concerning the artificial lateral OAR, the volume receiving 20% of the prescribed RBE-weighted dose (V20) was reduced by over 35% using helium ions and by over 40% using carbon ions compared to protons. The analysis of the patient plan showed that protons, helium, and carbon ions are similar in terms of target coverage whereas the dose to the surrounding tissue is increasing from carbon ions toward protons. The mean dose to the brain stem can be reduced by more than 55% when using helium ions and by further 25% when using carbon ions instead of protons. Conclusions: The comparison of the PER{sub RBE} and PER{sub PHY} {sub S} of the three ion types suggests a strong dependence of the advantages of the three ions on the dose-level, tissue type, and field configuration. In terms of conformity, i.e., dose to the normal tissue, a clear gain is expected using carbon or helium ions compared to protons.

60 APPLIED LIFE SCIENCES↗

Nailing the Peak: City-Scale, Building-Specific Load Factor and Contribution to a Utility’s Hour of Critical Generation

Maintaining electrical generation assets to meet peak demand increases the cost of providing electricity to a country’s buildings and insufficient assets can result in power outages. In order to keep reliable electricity costs low for consumers and demand charges low for utilities, there exist markets and financial incentives for limiting consumption during peak demand.The team has partnered with an electrical distributor servicing a 1,390 km2 area and 178,368 buildings with the aim of using urban-scale building energy modelling to inform business decisions necessary for the operation of their electric grid. A suite of software has been developed that allows the scalable creation of a “digital twin” for all buildings in the utility’s service area. This virtual utility area is analysed for targeted deployment of new technologies or policies to assess building-specific savings, effects on critically-loaded grid infrastructure (e.g. feeders, substations), and aggregated impact to utility-scale operations.This work leverages 15-minute data from each building to compare actual and simulated monthly peak-hour demand and assessment of the load factor for each building. Findings include market characterization via clustering of relative energy use profiles for ~180,000 buildings as well as simulation-informed savings opportunities indicating residential load factors of 0.17, commercial load factors of 0.2-0.4 depending on year of construction, and general load factors of 0.16-0.5 depending on building type.

New, Joshua↗

Thermal stability of titanate nanorods and titania nanowires formed from titanate nanotubes by heating

The structure of titanate nanowires was studied by a combination of powder X-ray diffraction (XRD) and 3D precession electron diffraction. Titania nanowires and titanate nanorods were prepared by heating of titanate nanotubes. The structure of final product depended on heating conditions. Titanium nanotubes heated in air at a temperature of 850 °C decomposed into three phases — Na{sub 2}Ti{sub 6}O{sub 13} (nanorods) and two phases of TiO{sub 2} — anatase and rutile. At higher temperatures the anatase form of TiO{sub 2} transforms into rutile and the nanorods change into rutile nanoparticles. By contrast, in the vacuum only anatase phases of TiO{sub 2} were obtained by heating at 900 °C. The anatase transformation into rutile began only after a longer time of heating at 1000 °C. For the description of anisotropic XRD line broadening in the total powder pattern fitting by the program MSTRUCT a model of nanorods with elliptical base was included in the software. The model parameters — rod length, axis size of the elliptical base, the ellipse flattening parameter and twist of the base could be refined. Variation of particle shapes with temperature was found. - Highlights: • Titanate nanotubes changed to particles of TiO{sub 2} and nanorods of Na{sub 2}Ti{sub 6}O{sub 13} at 850 °C. • With heating time and temperature nanorods transformed to rutile nanoparticles. • X-ray diffraction powder pattern fitting indicated an elliptical shape of nanorod base. • No transition of titanate nanotubes to Na{sub 2}Ti{sub 6}O{sub 13} was found after heating in vacuum. • Heating of titanate nanotubes in vacuum leads to appearance of anatase nanowires.

36 MATERIALS SCIENCE↗

SU-E-I-25: Determining Tube Current, Tube Voltage and Pitch Suitable for Low- Dose Lung Screening CT

Purpose: The quality of a computed tomography (CT) image and the dose delivered during its acquisition depend upon the acquisition parameters used. Tube current, tube voltage, and pitch are acquisition parameters that potentially affect image quality and dose. This study investigated physicians' abilities to characterize small, solid nodules in low-dose CT images for combinations of current, voltage and pitch, for three CT scanner models. Methods: Lung CT images was acquired of a Data Spectrum anthropomorphic torso phantom with various combinations of pitch, tube current, and tube voltage; this phantom was used because acrylic beads of various sizes could be placed within the lung compartments to simulate nodules. The phantom was imaged on two 16-slice scanners and a 64-slice scanner. The acquisition parameters spanned a range of estimated CTDI levels; the CTDI estimates from the acquisition software were verified by measurement. Several experienced radiologists viewed the phantom lung CT images and noted nodule location, size and shape, as well as the acceptability of overall image quality. Results: Image quality for assessment of nodules was deemed unsatisfactory for all scanners at 80 kV (any tube current) and at 35 mA (any tube voltage). Tube current of 50 mA or more at 120 kV resulted in similar assessments from all three scanners. Physician-measured sphere diameters were closer to actual diameters for larger spheres, higher tube current, and higher kV. Pitch influenced size measurements less for larger spheres than for smaller spheres. CTDI was typically overestimated by the scanner software compared to measurement. Conclusion: Based on this survey of acquisition parameters, a low-dose CT protocol of 120 kV, 50 mA, and pitch of 1.4 is recommended to balance patient dose and acceptable image quality. For three models of scanners, this protocol resulted in estimated CTDIs from 2.9–3.6 mGy.

60 APPLIED LIFE SCIENCES↗

Warp-X: A new exascale computing platform for beam–plasma simulations

Turning the current experimental plasma accelerator state-of-the-art from a promising technology into mainstream scientific tools depends critically on high-performance, high-fidelity modeling of complex processes that develop over a wide range of space and time scales. As part of the U.S. Department of Energy's Exascale Computing Project, a team from Lawrence Berkeley National Laboratory, in collaboration with teams from SLAC National Accelerator Laboratory and Lawrence Livermore National Laboratory, is developing a new plasma accelerator simulation tool that will harness the power of future exascale supercomputers for high-performance modeling of plasma accelerators. We present the various components of the codes such as the new Particle-In-Cell Scalable Application Resource (PICSAR) and the redesigned adaptive mesh refinement library AMReX, which are combined with redesigned elements of the Warp code, in the new WarpX software. Lastly, the code structure, status, early examples of applications and plans are discussed.

43 PARTICLE ACCELERATORS↗

Performance Testing and Assessment of Protection Scheme Using Real-Time Hardware-in-the-Loop and IEC 61850 Standard

The main challenge of the microgrid is to design a suitable protection scheme due to the complexity of the architecture of the microgrid. The importance of the proposed protection technique is threefold. First, it presents a co-simulation platform to integrate between a simulated model on power system computer aided design (PSCAD)/real time digital simulator computer aided design (RSCAD) software’s and physical devices schweitzer engineering laboratories (SEL) 421-7 relays to protect the microgrid that includes different resources connected based on inverter interface. Second, it presents a comprehensive hardware/software setup to test the protective relays in a closed loop system and shows how to configure the protective relay’s International Electrotechnical Commission 61850 communications. Third, IEEE 1588 standard is used to provide sub nanoseconds latency between the simulated model that emulated on real time digital simulator (RTDS) and the external devices. Also, the measurement signals are synchronized between RTDS and the external devices using giga-transceiver synchronization card (GTSYNC) interface card and SEL-2488 satellite-synchronized network clock. The results showed that the co-simulation infrastructure introduces a highly dependable design, analysis, and testing environment for cyber and physical data flow in the system. Besides that, the voltages at ac/dc sides and frequency at fault condition were maintained due to the energy storage device contributions at different modes of operation.

42 ENGINEERING↗

pnnl/ZebrafishBMD

ZebrafishBMD: A software tool to perform benchmark dose calculations using toxicity screening data of high-throughput zebrafish assays. High-content imaging of larval zebrafish behavior can be used as a screening approach to rapidly evaluate the relative potential for chemicals to cause toxicity. However, most statistical methods applied to these data transform movement values to incidence-based “hits” and calculate lowest effect levels (LELs), which loses individual fish resolution of behavior and defies hazard ranking due to reliance on applied dose levels. We developed a parallelizable workflow to calculate benchmark dose (BMD) values from dynamic, high-content zebrafish behavior data that scales for high throughput chemical screening. To capture the zebrafish movement response from light to dark stimulus, we summarized time-dependent data using both area under the curve and the immediate change at the transition point into two novel metrics that characterized abnormal behavior as a function of chemical concentration. The BMD workflow was applied to calculate BMD10 values of 1,060 ToxCast chemicals for 24 zebrafish endpoints, including behavior, mortality and morphology. ZebrafishBMD implements the BMD workflow and provides Matlab scripts to read the data (stored in a specific structure) from a .mat file, to calculate the behavioral endpoint values from movement versus time data, to construct concentrationresponse curves, to perform curve-fitting, and to calculate BMD10 values.

Thomas, Dennis↗

[Presentation Slides] Code-to-Code Benchmark Study for Thermal Stress Modeling and Preliminary Analysis of the High-temperature Single Heat-Pipe Experiment

In the heat-pipe-cooled microreactor, heat pipes remove heat from the reactor core as a passive heat-transfer device, so the fluid circulation is not required for cooling, which can substantially simplify the overall reactor design. However, given the extremely high temperatures in the core region and potentially large temperature gradients across the structure materials, thermal stresses need to be well-analyzed to ensure structural integrity during normal operations and accident scenarios. This presentation slides discuss finite element method-based thermal-stress analysis for the high-temperature single heat-pipe test article in the Single Primary Heat Extraction and Removal Emulator (SPHERE) facility at Idaho National Laboratory (INL), using two commercial software packages, Abaqus and Star-CCM+. A code-to-code benchmark study was performed to crosscheck the model setup and capability of each code and to gain preliminary insights into the potential thermal stress concerns from the current experimental setup. It is observed the significant thermal stresses happen at the inner surface of the heat pipe hole surrounded by electric heaters where the largest temperature gradients appear. The temperature fields have good agreements between Abaqus and Star-CCM+, while the induced thermal stresses show modest deviations probably due to differences of meshing engines used in these two codes. It is found that the local maximum thermal stresses may reach close to the ultimate tensile strength and yield strength of structural material depending on the heater power. Ultimately, the coupled thermal-structural analysis will help guide the current experimental plan and ensure the facility safety for future experimental study.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Reducing Interanalyst Variability in Photovoltaic Degradation Rate Assessments

The economic return on investment of a commercial photovoltaic system depends greatly on its performance over the long term and, hence, its degradation rate. Many methods have been proposed for assessing system degradation rates from outdoor performance data. However, comparing reported values from one analyst and research group to another requires a common baseline of performance; consistency between methods and analysts can be a challenge. An interlaboratory study was conducted involving different volunteer analysts reporting on the same photovoltaic performance data using different methodologies. Initial variability of the reported degradation rates was so high that analysts could not come to a consensus whether a system degraded or not. More consistent values are received when written guidance is provided to each analyst. Further improvements in analyst variance was accomplished by using the free open-source software RdTools, allowing a reduction in variance between analysts by more than two orders of magnitude over the first round, where multiple analysis methods are allowed. This article highlights many pitfalls in conducting 'routine' degradation analysis, and it addresses some of the factors that must be considered when comparing degradation results reported by different analysts or methods.

14 SOLAR ENERGY↗

OpenMSI Arrayed Analysis Toolkit: Analyzing Spatially Defined Samples Using Mass Spectrometry Imaging

Mass spectrometry imaging (MSI) has primarily been applied in localizing biomolecules within biological matrices. Although well-suited, the application of MSI for comparing thousands of spatially defined spotted samples has been limited. One reason for this is a lack of suitable and accessible data processing tools for the analysis of large arrayed MSI sample sets. In this paper, the OpenMSI Arrayed Analysis Toolkit (OMAAT) is a software package that addresses the challenges of analyzing spatially defined samples in MSI data sets. OMAAT is written in Python and is integrated with OpenMSI (http://openmsi.nersc.gov), a platform for storing, sharing, and analyzing MSI data. By using a web-based python notebook (Jupyter), OMAAT is accessible to anyone without programming experience yet allows experienced users to leverage all features. OMAAT was evaluated by analyzing an MSI data set of a high-throughput glycoside hydrolase activity screen comprising 384 samples arrayed onto a NIMS surface at a 450 μm spacing, decreasing analysis time >100-fold while maintaining robust spot-finding. The utility of OMAAT was demonstrated for screening metabolic activities of different sized soil particles, including hydrolysis of sugars, revealing a pattern of size dependent activities. Finally, these results introduce OMAAT as an effective toolkit for analyzing spatially defined samples in MSI. OMAAT runs on all major operating systems, and the source code can be obtained from the following GitHub repository: https://github.com/biorack/omaat.

47 OTHER INSTRUMENTATION↗

SAD phasing of XFEL data depends critically on the error model

A nonlinear least-squares method for refining a parametric expression describing the estimated errors of reflection intensities in serial crystallographic (SX) data is presented. This approach, which is similar to that used in the rotation method of crystallographic data collection at synchrotrons, propagates error estimates from photon-counting statistics to the merged data. Here, it is demonstrated that the application of this approach to SX data provides better SAD phasing ability, enabling the autobuilding of a protein structure that had previously failed to be built. Estimating the error in the merged reflection intensities requires the understanding and propagation of all of the sources of error arising from the measurements. One type of error, which is well understood, is the counting error introduced when the detector counts X-ray photons. Thus, if other types of random errors (such as readout noise) as well as uncertainties in systematic corrections (such as from X-ray attenuation) are completely understood, they can be propagated along with the counting error, as appropriate. In practice, most software packages propagate as much error as they know how to model and then include error-adjustment terms that scale the error estimates until they explain the variance among the measurements. If this is performed carefully, then during SAD phasing likelihood-based approaches can make optimal use of these error estimates, increasing the chance of a successful structure solution. In serial crystallography, SAD phasing has remained challenging, with the few examples of de novo protein structure solution each requiring many thousands of diffraction patterns. Here, the effects of different methods of treating the error estimates are estimated and it is shown that using a parametric approach that includes terms proportional to the known experimental uncertainty, the reflection intensity and the squared reflection intensity to improve the error estimates can allow SAD phasing even from weak zinc anomalous signal.

59 BASIC BIOLOGICAL SCIENCES↗

SU-E-J-146: A Research of PET-CT SUV Range for the Online Dose Verification in Carbon Ion Radiation Therapy

Purpose: Positron-emitting isotope distributions can be used for the image fusion of the carbon ion planning CT and online target verification PETCT, after radiation in the same decay period,the relationship between the same target volume and the SUV value of different every single fraction dose can be found,then the range of SUV for the radiation target could be decided.So this online range also can provide reference for the correlation and consistency in planning target dose verification and evaluation for the clinical trial. Methods: The Rando head phantom can be used as real body,the 10cc cube volume target contouring is done,beam ISO Center depth is 7.6cm and the 90 degree fixed carbon ion beams should be delivered in single fraction effective dose of 2.5GyE,5GyE and 8GyE.After irradiation,390 seconds later the 30 minutes PET-CT scanning is performed,parameters are set to 50Kg virtual weight,0.05mCi activity.MIM Maestro is used for the image processing and fusion,five 16mm diameter SUV spheres have been chosen in the different direction in the target.The average SUV in target for different fraction dose can be found by software. Results: For 10cc volume target,390 seconds decay period,the Single fraction effective dose equal to 2.5Gy,Ethe SUV mean value is 3.42,the relative range is 1.72 to 6.83;Equal to 5GyE,SUV mean value is 9.946,the relative range is 7.016 to 12.54;Equal or above to 8GyE,SUV mean value is 20.496,the relative range is 11.16 to 34.73. Conclusion: Making an evaluation for accuracy of the dose distribution using the SUV range which is from the planning CT with after treatment online PET-CT fusion for the normal single fraction carbon ion treatment is available.Even to the plan which single fraction dose is above 2GyE,in the condition of other parameters all the same,the SUV range is linearly dependent with single fraction dose,so this method also can be used in the hyper-fraction treatment plan.

60 APPLIED LIFE SCIENCES↗

A Report on Simulation-Driven Reliability and Failure Analysis of Large-Scale Storage Systems

High-performance computing (HPC) storage systems provide data availability and reliability using various hardware and software fault tolerance techniques. Usually, reliability and availability are calculated at the subsystem or component level using limited metrics such as, mean time to failure (MTTF) or mean time to data loss (MTTDL). This often means settling on simple and disconnected failure models (such as exponential failure rate) to achieve tractable and close-formed solutions. However, such models have been shown to be insufficient in assessing end-to-end storage system reliability and availability. We propose a generic simulation framework aimed at analyzing the reliability and availability of storage systems at scale, and investigating what-if scenarios. The framework is designed for an end-to-end storage system, accommodating the various components and subsystems, their interconnections, failure patterns and propagation, and performs dependency analysis to capture a wide-range of failure cases. We evaluate the framework against a large-scale storage system that is in production and analyze its failure projections toward and beyond the end of lifecycle. We also examine the potential operational impact by studying how different types of components affect the overall system reliability and availability, and present the preliminary results

97 MATHEMATICS AND COMPUTING↗