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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

TRIO: Burst Buffer Based I/O Orchestration

The growing computing power on leadership HPC systems is often accompanied by ever-escalating failure rates. Checkpointing is a common defensive mechanism used by scientific applications for failure recovery. However, directly writing the large and bursty checkpointing dataset to parallel filesystem can incur significant I/O contention on storage servers. Such contention in turn degrades the raw bandwidth utilization of storage servers and prolongs the average job I/O time of concurrent applications. Recently burst buffer has been proposed as an intermediate layer to absorb the bursty I/O traffic from compute nodes to storage backend. But an I/O orchestration mechanism is still desired to efficiently move checkpointing data from bursty buffers to storage backend. In this paper, we propose a burst buffer based I/O orchestration framework, named TRIO, to intercept and reshape the bursty writes for better sequential write traffic to storage severs. Meanwhile, TRIO coordinates the flushing orders among concurrent burst buffers to alleviate the contention on storage server bandwidth. Our experimental results reveal that TRIO can deliver 30.5% higher bandwidth and reduce the average job I/O time by 37% on average for data-intensive applications in various checkpointing scenarios.

Wang, Teng↗
DOE OSTI2021

High-Level Synthesis of Parallel Specifications Coupling Static and Dynamic Controllers

The increased need for efficient ways to implement domain-specific accelerators is driving design methodologies towards the use of abstractions higher than the Register Transfer Level (RTL). In this scenario, High Level Synthesis (HLS) plays a significant role by enabling the automatic generation of custom hardware accelerators starting from high level descriptions (e.g., C code). Conventional HLS tools exploit parallelism mostly at the Instruction Level (ILP). They statically schedule the input specifications, and build centralized Finite State Machine (FSM) controllers. However, aggressive exploitation of ILP in many applications has diminishing returns and, usually, centralized approaches do not efficiently exploit coarser parallelism because FSMs are inherently serial. In this paper we present a HLS framework able to synthesize applications that, beside ILP, also expose Task Level Parallelism (TLP). An application can expose TLP through annotations that identify the parallel functions (i.e., tasks). To generate accelerators that efficiently execute concur- rent tasks, we need to solve several issues: devise a mechanism to support concurrent execution flows, exploit memory parallelism, and manage synchronization. To support concurrent execution flows, we introduce a novel adaptive controller. The adaptive controller is composed of a set of interacting control elements that independently manage the execution of a single operation or function call. These control elements check dependencies and resource constraints at runtime, enabling as soon as possible execution. To support parallel access to shared memories and synchronization, we introduce a novel Hierarchical Memory Interface (HMI). With respect to previous solutions, the proposed interface supports multi-ported memories and atomic memory operations, which commonly occur in parallel programming. Our framework can generate the hardware implementation of C functions by employing two different approaches, depending on its characteristics. If a function exposes TLP, then the framework generates hardware implementations based on the adaptive controller. Otherwise, the framework implements the function by exploiting a more conventional FSM approach, which is optimized for ILP exploitation. We evaluate our framework on a set of parallel applications, and show substantial performance improvements (average speedup of 4.7) with limited area over- heads (average area increase of 5.48 times).

Castellana, Vito G.↗
DOE OSTI2021

High-Level Synthesis of Parallel Specifications Coupling Static and Dynamic Controllers

The increased need for efficient ways to implement domain-specific accelerators is driving design methodologies towards the use of abstractions higher than the Register Transfer Level (RTL). In this scenario, High Level Synthesis (HLS) plays a significant role by enabling the automatic generation of custom hardware accelerators starting from high level descriptions (e.g., C code). Conventional HLS tools exploit parallelism mostly at the Instruction Level (ILP). They statically schedule the input specifications, and build centralized Finite State Machine (FSM) controllers. However, aggressive exploitation of ILP in many applications has diminishing returns and, usually, centralized approaches do not efficiently exploit coarser parallelism because FSMs are inherently serial. In this paper we present a HLS framework able to synthesize applications that, beside ILP, also expose Task Level Parallelism (TLP). An application can expose TLP through annotations that identify the parallel functions (i.e., tasks). To generate accelerators that efficiently execute concur- rent tasks, we need to solve several issues: devise a mechanism to support concurrent execution flows, exploit memory parallelism, and manage synchronization. To support concurrent execution flows, we introduce a novel adaptive controller. The adaptive controller is composed of a set of interacting control elements that independently manage the execution of a single operation or function call. These control elements check dependencies and resource constraints at runtime, enabling as soon as possible execution. To support parallel access to shared memories and synchronization, we introduce a novel Hierarchical Memory Interface (HMI). With respect to previous solutions, the proposed interface supports multi-ported memories and atomic memory operations, which commonly occur in parallel programming. Our framework can generate the hardware implementation of C functions by employing two different approaches, depending on its characteristics. If a function exposes TLP, then the framework generates hardware implementations based on the adaptive controller. Otherwise, the framework implements the function by exploiting a more conventional FSM approach, which is optimized for ILP exploitation. We evaluate our framework on a set of parallel applications, and show substantial performance improvements (average speedup of 4.7) with limited area over- heads (average area increase of 5.48 times).

Castellana, Vito G.↗
DOE OSTI2013

Progress in Decommissioning the Humboldt Bay Power Plant - 13604

Decommissioning of the Pacific Gas and Electric (PG and E) Company Humboldt Bay Power Plant (HBPP) Unit 3 nuclear facility has now, after more than three decades of SAFSTOR and initial decommissioning work, transitioned to full-scale decommissioning. Decommissioning activities to date have been well orchestrated and executed in spite of an extremely small work site with space constricted even more by other concurrent on-site major construction projects including the demolition of four fossil units, construction of a new generating station and 60 KV switchyard upgrade. Full-scale decommissioning activities - now transitioning from Plant Systems Removal (PG and E self-perform) to Civil Works Projects (contractor performed) - are proceeding in a safe, timely, and cost effective manner. As a result of the successful decommissioning work to date (approximately fifty percent completed) and the intense planning and preparations for the remaining work, there is a high level of confidence for completion of all HBPP Unit 3 decommissions activities in 2018. Strategic planning and preparations to transition into full-scale decommissioning was carried out in 2008 by a small, highly focused project team. This planning was conducted concurrent with other critical planning requirements such as the loading of spent nuclear fuel into dry storage at the Independent Spent Fuel Storage Installation (ISFSI) finishing December 2008. Over the past four years, 2009 through 2012, the majority of decommissioning work has been installation of site infrastructure and removal of systems and components, known as the Plant System Removal Phase, where work scope was dynamic with significant uncertainty, and it was self-performed by PG and E. As HBPP Decommissioning transitions from the Plant System Removal Phase to the Civil Works Projects Phase, where work scope is well defined, a contracting plan similar to that used for Fossil Decommissioning will be implemented. Award of five major work scopes in various stages of development are planned as they include: Turbine Building Demolition, Nuclear Facilities Demolition and Excavation, Intake and Discharge Canal Remediation, Office Facility Demobilization, and Final Site Restoration. Benefits realized by transitioning to the Civil Works Projects Phase with predominant firm fixed-price/fixed unit price contracting include single civil works contractor who can coordinate concrete shaving, liner removal, structural removal, and other demolition activities; streamline financial control; reduce PG and E overhead staffing; and provide a specialized Bidder Team with experience from other similar projects. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

A proposed solution to the challenges of disposal of greater than class C low-level radioactive waste - 15172

In 1982, the US Nuclear Regulatory Commission (NRC) adopted rules for the disposal of low-level radioactive waste. These rules established new standards for the siting, construction, operation and closure of low-level radioactive waste disposal facilities. The new rules also set out a classification system for low-level radioactive waste based on half-life and concentration of the radionuclides in the waste stream. The defined classes - Class A, Class B and Class C - were based on increasing toxicity with Class A being the least hazardous and Class C being relatively more hazardous. Radioactive waste that could not fit the classification scheme due to its long half-life or its high concentration of radioactive material was deemed to be greater than Class C low-level radioactive waste, with the ascribed acronym 'GTCC' low-level radioactive waste. Such waste was deemed not suitable for shallow land disposal based on the design standards for low-level radioactive waste landfills in place at that time. This resulted in a radioactive waste stream that had no disposal option. To remedy this problem, the US Congress in 1985 stipulated that the US Department of Energy would be responsible for the disposal of GTCC waste. Subsequently, the NRC amended its regulations to require GTCC low-level waste to be disposed in a geologic repository unless the Commission approved proposals for disposal in a low-level radioactive waste disposal facility. The Commission did not concurrently establish any specific technical requirements for GTCC disposal in a low-level radioactive waste disposal facility, but did infer that a site-specific performance analysis could be conducted in support of any proposal for land disposal of such waste. In light of this, Waste Control Specialists LLC (WCS) has conducted such a site-specific performance analysis that has indicated the disposal facility at Andrews Texas will perform satisfactorily as a disposal facility for certain types and quantities of GTCC waste. Concurrently with this analysis, WCS has submitted to the Texas Commission on Environmental Quality a petition for rulemaking that will permit disposal of GTCC waste in their disposal facility. This paper summarizes the technical and legal analyses that were conducted in support of the proposed rulemaking. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Hanford site asbestos management lessons learned - 15183

The U.S. Department of Energy (DOE) is responsible for the environmental cleanup of the Hanford Site central plateau. As part of this responsibility, DOE contractors conduct deactivation, decommissioning, decontamination, and demolition (D4) of retired/inactive facilities, including very large chemical processing facilities. To date, DOE contractors have demolished hundreds of facilities, reducing baseline site maintenance costs and reducing the environmental threats and hazards that the degrading buildings present. Many of these Hanford facilities include asbestos-containing materials (as well as other hazardous components), which must be managed in compliance with applicable regulations and standards. In most cases, the facilities are demolished as Comprehensive Environmental Response, Compensation and Liability Act (CERCLA) removal or remedial actions. In an effort to streamline cleanup operations and to utilize site cleanup funding more efficiently, while still being protective of personnel and the environment, agreements were reached between the US Environmental Protection Agency (EPA) Hanford Project Office, the Washington Department of Ecology (Ecology), the Benton Clean Air Agency (BCAA) and the US Department of Energy Richland Operations Office (DOE-RL) on approaches to be utilized for demolition. One of these approaches would involve leaving cement asbestos board siding (e.g. transite), an EPA National Emissions Standards for Hazardous Air Pollutants (NESHAP) Category II non-friable asbestos-containing material, in place during demolition using heavy equipment, employing a set of controls that would maintain protection of personnel and the environment. This agreement was documented in a number of formal communications, including Notices of Intent issued as required by the asbestos NESHAP regulation, letters between the various agencies, CERCLA work plans, and the approved contractor baselines. A large number of buildings were demolished with transite siding in place, using the agreed upon controls and approaches. Personnel breathing zone and work area perimeter monitoring verified that the controls employed were protective in that there were no exceedances of permissible exposure limits during or after the demolition operations. EPA later reconsidered their previous concurrence with demolishing transite materials in place and issued a joint letter with Ecology revoking concurrence on any of the aforementioned CERCLA decision documents and associated work plans. DOE and their contractors took action to comply with the approach to demolition preferred by EPA for future demolitions, and initiated a series of actions to modify asbestos management practices in their operations accordingly. This paper will discuss both the actions taken to address EPA concerns with sites where transite materials were left in place for demolition and actions taken to ensure that the central plateau D4 program complies with the 40 CFR 61 Subpart M, National Emission Standard for Asbestos, (Asbestos NESHAP) methods for asbestos management. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Greater Efficiency in the Management of Low-Level Radioactive Material - 18305

The World Nuclear Association is the international organization representing the global nuclear industry. Its mission is to promote a wider understanding of nuclear energy among key international influencers by producing authoritative information, developing common industry positions, and contributing to the energy debate. Membership encompasses companies from the whole fuel cycle (from uranium mining through to decommissioning) as well as support services. Through discussions and survey of the Association's Waste Management and Decommissioning Working Group, it is clear that there is an issue relating to the management of cleared and/or low level radioactive material, particularly during decommissioning where it represents more than 90% of all wastes generated. The group has found that the status quo on the reuse, recycling and disposal of cleared and/or low-level radioactive material arising from the civil nuclear industry (all successfully tested and implemented options) is untenable, and believes that this message should be conveyed to relevant influencers internationally. This message is key and features prominently in a methodological guide being prepared by the group's experts on managing waste from decommissioning which will work through case studies (relating to both technical and financial management) and showcase good practice to support the development of a successful decommissioning strategy. There are currently nearly 450 operating civil nuclear power reactors in the world with many associated nuclear fuel cycle and nuclear research facilities. During the operation and subsequent decommissioning of nuclear facilities, cleared and low-level radioactive material is routinely generated from normal activities, including clothes, rags, metal equipment, concrete structures, etc. For low-level radioactive material, most of this material can be freed from its added radioactivity through survey and simple cleanup (decontamination if necessary). When properly managed and regulated these activities pose no real health issues for people or the environment. It is understandable that there are increasing public demands and expectations for the reuse and recycling of valuable resources, which nuclear - like many other sectors - can no longer ignore. There are efficiencies to be found through technical solutions (resulting in waste volume reductions, better sorting of waste, etc.), which would enable mitigation of environmental impacts and increased preservation of these natural resources. In addition, it will reduce volumes for storage and disposal which are rare resources. There must be a balance struck between the availability of disposal, and recycling and reuse, depending on the outcomes of assessments. Both the advantages in terms of preserving natural resources and disposal capacity should enable the industry to gain credibility with stakeholders. Taking Europe as an example, excellence in the implementation of the reuse and recycling of metals and of disposal of very-low waste, would, if widely shared between countries, no doubt lead to greater efficiency. International and national leaders from industry, regulators and governments should enable the concurrent availability of these three safe management options in each country, worldwide. Whenever an option considered is supported by a solid industrial business case, operators and regulators can (and must) concurrently deploy and operate safe reuse, recycling and disposal. This flexible approach should be deployed; the Association is of the firm conviction that the exclusive commitment to a single option cannot be sound on any grounds. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Refocusing an Employee Engagement Organization to Improve Participation, Member Benefits, and Impact - 19036

Washington River Protection Solutions, LLC (WRPS) provides its employees with programs and opportunities to develop professional skills and to network. Among these is an employee engagement organization called 'WRPSpeed'. WRPSpeed was founded in 2009 initially to support new employees, specifically early-career employees and those new to the Columbia Basin area surrounding the Hanford Site. It was, and remains today, an opt-in program, meaning that in order to join, employees must request to become a member; the only requirement to join is to be a WRPS employee. WRPSpeed has historically offered presentations on professional development topics along with various events and activities supporting professional networking, such as after-work-hours events and community sports teams. Since its creation, WRPSpeed has experienced an ebb and flow of interest, participation, and success. Beginning in early 2017, existing members of the WRPSpeed board examined the stagnant growth trend of the organization and determined change was needed in order to truly accomplish the mission and goals visualized by the board and by WRPS management. These changes culminated in the establishment of a new board position, Marketing and Branding, which allowed WRPSpeed to refocus their messaging and image expressed to the WRPS employee base at large. The primary objectives of the new Marketing and Branding board position were 1) to communicate the identity of WRPSpeed, 2) to communicate the benefits of participation to the WRPS employee base, and 3) to grow WRPSpeed's presence as an active community steward. During the previous years of operation, its brand had developed two main audience perception problems: a perception of exclusivity, which limited membership growth; and a lack of recognition and awareness. Though initially founded as a group for new and early-career employees, the board recognized the benefits of offering all employees the opportunity to participate. This allows more people to engage in the organization and experience the benefits, and also offers the membership and program a more robust network of professional and personal experiences and connections. Concurrent with the launch of Marketing and Branding, the WRPSpeed board reviewed their current functions and activities to determine opportunities for improvement and scale-up. The goal of this internal review was to ensure the benefits offered and advertised by WRPSpeed were high quality, valuable, and engaging. It was up to Marketing and Branding to develop strategies for the success of these efforts and reach all parties in the expanded membership. A marketing communications strategy was developed to establish a revitalized WRPSpeed image and clearly project that new image to a wider audience. The first step was to rewrite the mission statement for the organization, which established, in writing, its primary pillars: community stewardship, professional networking, and professional development. With a new mission statement and the WRPSpeed board in concurrence with - and coached on - the new image, the Marketing and Branding team launched its rebranding campaign. The campaign included a refreshed logo and theme, a new monthly newsletter for existing membership, increased and consistently stylized communications about events, a revitalized organization web page, and a ramp-up schedule for large-scale, multimedia communications to the entire company. From July 2017, when they began, to June 2018, the Marketing and Branding efforts have garnered a 20% increase in membership overall. Additionally, members surveyed in May 2018 showed 49% of respondents had been participating in WRPSpeed between 0 and 12 months; 13% responded '1-2 years'; and 38% responded '2+ years'. These results confirm an upward trend in membership, and attendance records show an increase in new people attending events. Also, parallel increases in number and quality of activities and increases in networking with employee groups from other local companies such as Bechtel National, Inc. and AECOM have improved member satisfaction and positive word of mouth among the employee population. As with any organization, employee engagement-and-retention groups like WRPSpeed face the challenges of staying relevant and beneficial to existing members while continuing to grow their program and impact. However, employee engagement organizations also have the unique opportunity to connect employees across the company and to provide them opportunities otherwise unavailable via other programs. Often these groups also have the flexibility to tailor the offerings, events, and activities to suit the specific needs and aspirations of the employees. With this exceptional position, it is important to continue to strive to offer high quality, significant, and useful benefits to the employees and, thus, the company. The strategies and campaigns employed to revitalize WRPSpeed have proven exceptionally effective in-house and are useful to other employee groups as templates for their own improvement and as opportunities for benchmarking. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Using Dynamic Line Rating to Enhance Flexibility of Wind-involved Hybrid Energy System

By providing real-time overhead line ampacity, Dynamic Line Rating (DLR) is a potential technique to solve the transmission congestion issues that are threatening NPPs, especially when a nuclear plant is coupled with wind turbine generators. First, DLR can utilize the concurrent cooling effect and dynamic monitors on transmission lines to increase the line carry capacity and reduce congestion. Second, more frequent interactions between transmission lines and operators can increase the flexibility and create a more dynamic and responsive hybrid system. In general, DLR can increase the flexibility and optimize the efficiency of a hybrid system utilizing wind energy. DLR helps meet continuously fluctuating electricity demands with real-time observation of transmission lines for more accurate estimation of line carry capacity. For the fuel energy, DLR can contribute greatly in saving fuels and reducing carbon emission by providing timely information for adjusting generation levels. For HES's including NPPs, transmission congestion could be more serious and needs attention. Therefore, by providing additional transmission capacity, DLR can contribute to alleviate the congestion and congestion pricing impact that is threatening the current NPPs and prevent potential congestion that may constrain the operation of future hybrid system involved with a nuclear plant. However, either a fuel plant or nuclear plant is better coupled with a wind turbine to take advantage of the concurrent cooling effect and dynamic monitoring. The research team at Idaho National Laboratory, currently focused on the benefit of DLR technology to assist wind generation, is now exploring the feasibility of implementing the same technology into such HES and NPP. Future work will focus on the analysis of technique feasibility, challenges and benefit-cost analysis of integrating DLR into HES. Detailed studies are anticipated to evaluate the benefits of DLR on HES and NPP with transmission constraints. This paper explores a potential utilization of DLR in hybrid energy systems, especially those involving traditional fossil fuels or nuclear power coupled with wind energy. The goal is to increase the efficiency and flexibility of these types of hybrid systems in order to provide more secure, reliable and low-carbon energy.

17 WIND ENERGY↗
DOE OSTI2020

Comparative modeling of the disregistry and Peierls stress for dissociated edge and screw dislocations in Al

Many elementary deformation processes in metals involve the motion of dislocations. The planes of glide and specific processes dislocations prefer depend heavily on their atomic core structures. Atomistic simulations are desirable for dislocation modeling but their application to even sub-micron scale problems is in general computationally costly. Accordingly, continuum-based approaches, such as the phase-field microelasticity, phase-field dislocation dynamics (PFDD), generalized Peierls–Nabarro (GPN) models, and the concurrent atomistic–continuum (CAC) method, have attracted increasing attention in the field of dislocation modeling because they well represent both short-range cores interactions and long-range stress fields of dislocations. To better understand their similarities and differences, it is useful to compare these methods in the context of benchmark simulations and predictions. In this paper, we apply the CAC method and different PFDD variants – one of them is equivalent to a GPN model – to simulate an extended (i.e., dissociated) dislocation in Al with initially pure edge or pure screw character in terms of the disregistry. CAC and discrete forms of PFDD are also employed to calculate the Peierls stress. By conducting comprehensive convergence studies, we quantify the dependence of these measures on time/grid resolution and simulation cell size. Several important but often overlooked differences between PFDD/GPN variants are clarified. In conclusion, our work sheds light on the advantages and limitations of each method, as well as the path towards enabling them to effectively model complex dislocation processes at larger length scales.

36 MATERIALS SCIENCE↗
DOE OSTI2016

An analysis of key characteristics of the Frank-Read source process in FCC metals

A well-known intragranular dislocation source, the Frank-Read (FR) source plays an important role in size-dependent dislocation multiplication in crystalline materials. Despite a number of studies in this topic, a systematic investigation of multiple aspects of the FR source in different materials is lacking. Here, in this paper, we employ large scale quasistatic concurrent atomistic-continuum (CAC) simulations to model an edge dislocation bowing out from an FR source in Cu, Ni, and Al. First, a number of quantities that are important for the FR source process are quantified in the coarse-grained domain. Then, two key characteristics of the FR source, including the critical shear stress and critical dislocation configuration, are investigated. In all crystalline materials, the critical stresses and the aspect ratio of the dislocation half-loop height to the FR source length scale well with respect to the FR source length. In Al, the critical stress calculated by CAC simulations for a given FR source length agrees reasonably well with a continuum model that explicitly includes the dislocation core energy. Nevertheless, the predictions of the isotropic elastic theory do not accurately capture the FR source responses in Cu and Ni, which have a relatively large stacking fault width and elastic anisotropy. Our results highlight the significance of directly simulating the FR source activities using fully 3D models and shed light on developing more accurate continuum models.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Reduced deuterium retention in simultaneously damaged and annealed tungsten

Deuterium (D) retention in polycrystalline tungsten (W) with copper (Cu) ion damage concurrently produced at elevated surface temperature is investigated in this paper. An in situ heated stage held W samples at a controlled temperature up to 1243 K, which were subjected to displacement damage produced by 3.4 MeV Cu ions. D retention is subsequently explored by exposure of the W samples held at 383 K to a D 2 plasma ion fluence of 10 24 D + /m 2 . Nuclear reaction analysis (NRA), utilizing the D( 3 He,p) 4 He nuclear reaction, is used to probe the D concentration in the near surface up to 6 μm. Thermal desorption spectroscopy (TDS) is used to measure outgassed HD and D 2 molecules to determine the bulk D concentration. Both NRA and TDS measure a significant reduction in D retention for samples damaged at elevated temperature. TDS quantitatively shows that the lowest energy trap remains largely unaffected while higher energy traps, induced by Cu ions, are annealed and approach intrinsic concentrations as the temperature during ion damage approaches 1243 K. Finally, analysis of TDS data yields an activation energy of (0.10 ± 0.02) eV for recovery of ion-damage induced traps at elevated temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Excitation Laser Energy Dependence of the Gap-Mode TERS Spectra of WS 2 and MoS 2 on Silver

In this work we present a systematic study of the dependence of the gap mode tip-enhanced Raman scattering (TERS) response of the mono- and bi-layer WS 2 and MoS 2 on silver as a function of the excitation laser energy in a broad spectral range from 473nm to 830 nm. For this purpose, we collected consecutive TERS maps of the same area in the sample containing mono-and bi-layer regions with the same TERS probe with 6 different excitation lasers. To decrease the number of collected TERS maps, we used for the first time to the best of our knowledge, concurrent excitation and collection with two lasers simultaneously. We found that the E 2g /A 1g peak intensity ratio for the bilayer WS 2 @Ag and the ratio of the A’/A 1g peak intensity of the out-of-plane mode for the mono- and the bilayer, change in a significantly non-monotonous way as the excitation laser energy is swept from 1.58 eV to 2.62 eV. The former ratio increases at energies corresponding to A and B excitons (~2.0 eV and 2.4 eV correspondingly) in bilayer WS 2 . The absolute intensity of the A’ peak in the monolayer, and correspondingly the A’/A 1g ratio, is surprisingly high at lower excitation energies, but dips dramatically at the energy corresponding to the A exciton, being restored partially in between A and B excitons, but still showing the descending trend as the excitation laser energy increases. A somewhat similar picture was observed in mono- and bi-layers of MoS 2 @Ag, though the existing set of excitation lasers did not match the excitonic profile of this material as nicely as for the case of WS 2 . We attribute the observed behavior to the presence of intermediate (Fano resonance) or strong (Rabi splitting) coupling between the excitons in transition metal dichalcogenides (TMDs) and the plasmons in the tip-substrate nanocavity. This is akin to the so-called Fano (Rabi) transparency experimentally observed in far field scattering from transition metal dichalcogenides between two plasmonic metals. The possibility of the formation of intermediate/strong coupling between the excitonic resonances in TMDs and the nanocavity re-evaluates the role of various resonances in the gap-mode TERS and should become an important factor to be considered by TERS practitioners during planning the experiments. Lastly, based on observed phenomena and its explanation, we propose the “ideal” substrate for efficient TERS and tip enhanced photoluminescence (TEPL) measurements.

Raman spectroscopy↗
DOE OSTI2022

Reduced defect recovery in self-ion damaged W due to simultaneous deuterium exposure during annealing

Deuterium (D) plasma exposure during annealing of self-ion damaged tungsten (W) is shown to exhibit reduced defect recovery when compared to annealing without D plasma exposure. In these experiments, samples were first damaged with 20 MeV W ions. Next, samples were annealed either with or without simultaneous D 2 plasma exposure. The simultaneous annealed samples were first decorated by D 2 plasma at 383 K prior to ramping up to an annealing temperature of 473, 573, 673, or 773 K and held for 1 h with concurrent plasma exposure. The vacuum annealed samples each had a corresponding temperature history but without D 2 plasma treatment. Finally, all samples were exposed to D 2 plasma at 383 K to decorate any remaining defects. Nuclear reaction analysis and thermal desorption spectroscopy (TDS) shows that the simultaneous plasma-exposed and annealed samples exhibited virtually no defect recovery at annealing temperatures of up to 673 K, and had higher D retention than found in the vacuum annealed samples. TDS results indicate that only the lowest detrapping energy defects recover at an 773 K anneal for the simultaneous plasma annealed samples, while the vacuum annealed samples showed defect recovery at all anneal temperatures. Furthermore, this experiment clearly demonstrates that D occupied defects can significantly reduce or eliminate defect annealing in W, and is consistent with the existence of synergistic plasma exposure/displacement damage effects in fusion-energy relevant plasma facing materials.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

An Efficient Wait-Free Vector

The vector is a fundamental data structure, which provides constant-time access to a dynamically-resizable range of elements. Currently, there exist no wait-free vectors. The only non-blocking version supports only a subset of the sequential vector API and exhibits significant synchronization overhead caused by supporting opposing operations. Since many applications operate in phases of execution, wherein each phase only a subset of operations are used, this overhead is unnecessary for the majority of the application. To address the limitations of the non-blocking version, we present a new design that is wait-free, supports more of the operations provided by the sequential vector, and provides alternative implementations of key operations. These alternatives allow the developer to balance the performance and functionality of the vector as requirements change throughout execution. Compared to the known non-blocking version and the concurrent vector found in Intel’s TBB library, our design outperforms or provides comparable performance in the majority of tested scenarios. Over all tested scenarios, the presented design performs an average of 4.97 times more operations per second than the non-blocking vector and 1.54 more than the TBB vector. In a scenario designed to simulate the filling of a vector, performance improvement increases to 13.38 and 1.16 times. This work presents the first ABA-free non-blocking vector. Finally, unlike the other non-blocking approach, all operations are wait-free and bounds-checked and elements are stored contiguously in memory.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

The SprayList: a scalable relaxed priority queue

High-performance concurrent priority queues are essential for applications such as task scheduling and discrete event simulation. Unfortunately, even the best performing implementations do not scale past a number of threads in the single digits. This is because of the sequential bottleneck in accessing the elements at the head of the queue in order to perform a DeleteMin operation. In this paper, we present the SprayList, a scalable priority queue with relaxed ordering semantics. Starting from a non-blocking SkipList, the main innovation behind our design is that the DeleteMin operations avoid a sequential bottleneck by ``spraying'' themselves onto the head of the SkipList list in a coordinated fashion. The spraying is implemented using a carefully designed random walk, so that DeleteMin returns an element among the first O(p log^3 p) in the list, with high probability, where p is the number of threads. We prove that the running time of a DeleteMin operation is O(log^3 p), with high probability, independent of the size of the list. Our experiments show that the relaxed semantics allow the data structure to scale for high thread counts, comparable to a classic unordered SkipList. As a result, we observe that, for reasonably parallel workloads, the scalability benefits of relaxation considerably outweigh the additional work due to out-of-order execution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Demystifying asynchronous I/O Interference in HPC applications

With increasing complexity of HPC workflows, data management services need to perform expensive I/O operations asynchronously in the background, aiming to overlap the I/O with the application runtime. However, this may cause interference due to competition for resources: CPU, memory/network bandwidth. The advent of multi-core architectures has exacerbated this problem, as many I/O operations are issued concurrently, thereby competing not only with the application but also among themselves. Furthermore, the interference patterns can dynamically change as a response to variations in application behavior and I/O subsystems (e.g. multiple users sharing a parallel file system). Without a thorough understanding, I/O operations may perform suboptimally, potentially even worse than in the blocking case. To fill this gap, here we investigate the causes and consequences of interference due to asynchronous I/O on HPC systems. Specifically, we focus on multi-core CPUs and memory bandwidth, isolating the interference due to each resource. Then, we perform an in-depth study to explain the interplay and contention in a variety of resource sharing scenarios such as varying priority and number of background I/O threads and different I/O strategies: sendfile, read/write, mmap/write underlining trade-offs. The insights from this study are important both to enable guided optimizations of existing background I/O, as well as to open new opportunities to design advanced asynchronous I/O strategies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Modeling Mesoscale Processes of Scalable Synthesis Final Scientific/Technical Report

This is the final scientific and technical report for this award. Molecular dynamics (MD) is a powerful tool to study biomolecules at the nanoscale. One of its main limitations however is that such simulations typically require a timestep of 1 femtosecond while reactions and conformational changes typically happen on the time scale of 1 microsecond or more. This discrepancy severely restricts the impact of this method. We have developed a series of algorithms to mitigate this problem and allow predicting long-time scale events using much shorter simulations. The method is based on the concurrent adaptive sampling method. It consists in using probabilistic weights for trajectories and biasing the sampling such that rare but important trajectories, e.g., those that go over energy barriers and lead to relevant conformational changes in the molecule, are observed with much higher frequency that in a standard MD simulation. We will demonstrate below that this approach has been very successful. In collaboration with Jay Grate at PNNL we have applied this novel method to the study the triazine polymers, which can be con gured using different types of side chains in order to adopt different 3-dimensional structures. We have found novel stable con- formations and have analyzed the impact of side chain modifcations on the native folded shape of the polymer. Direct MD simulations would have been untractable for this problem. The method of replica exchange was also used successfully to calculate free energy profiles, in particular for cis-trans torsional angle changes with high energy barriers. Studying molecules at the atomistic scale is essential to design new molecules in chemical engineering, such as the triazine polymers developed by Grate, in material science to study the strength of metals for examples (e.g., dislocation dynamics), or in biochemistry to understand how proteins fold and how they interact with ligands (a key step in designing drugs). Although new hardware makes these simulations increasingly faster (e.g., GPU, Anton from DE Shaw Research), new algorithms are key to making these methods more tractable and increase their impact. At this point, because of limitations in modeling, one of the main techniques for advancing science remains to a large extent numerous and costly experiments. For exam- ple, when designing drug, where multiple variants must be screened, the ability to run tests on a computer rather than experimentally testing with high throughput methods thousands of compounds would represent a signi cant advance with broad benefits for the public at large.

36 MATERIALS SCIENCE↗