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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Implementation of the Molecular Electrostatic Potential over Graphics Processing Units

The molecular electrostatic potential (MEP) generated by quantum chemistry methods and Gaussian functions is evaluated over graphics processing units (GPUs). This implementation is based on full-range Rys polynomials with nodes and weights obtained in each thread of a GPU. For high angular moments, the corresponding integral is solved using a one dimension vertical recurrence relation. Thus, we computed the MEP with minimal approximations. We show that this implementation is stable and very efficient since the time consumed over GPUs is quite small compared with similar implementations over CPUs. The implementation was done by using CUDA-C programming techniques within the Graphics Processing Units for Atoms and Molecules (GPUAM) project, which has been designed to analyze quantum chemistry fields over heterogeneous computational resources. With this new scalar field GPUAM is a useful application for the quantum chemistry community, in particular for people interested in chemical reactivity analysis.

Cruz-Monterrosas, Julio-Cesar↗
DOE OSTI2025

gRASPA

GPU Monte Carlo Simulation Code with a taste of RASPA We present enhancements in Monte Carlo simulation speed and functionality within an open-source code, gRASPA, which uses graphical processing units (GPUs) to achieve significant performance improvements compared to serial, CPU implementations of Monte Carlo. The code supports a wide range of Monte Carlo simulations, including canonical ensemble (NVT), grand canonical, NVT Gibbs, Widom test particle insertions, and continuous-fractional component Monte Carlo. Implementation of grand canonical transition matrix Monte Carlo (GC-TMMC) and a novel feature to allow different moves for the different components of metal-organic framework (MOF) structures exemplify the capabilities of gRASPA for precise free energy calculations and enhanced adsorption studies, respectively. The introduction of a High-Throughput Computing (HTC) mode permits many Monte Carlo simulations on a single GPU device for accelerated materials discovery. The code can incorporate machine learning (ML) potentials. The open-source nature of gRASPA promotes reproducibility and openness in science, and users may add features to the code and optimize it for their own purposes. The code is written in CUDA/C++ and SYCL/C++ to support different GPU vendors. The gRASPA code is publicly available at https://github.com/snurr-group/gRASPA.

Li, Zhao [Purdue/Northwestern/Notre Dame Universit↗
DOE OSTI2017

Acceleration of Semiempirical QM/MM Methods through Message Passage Interface (MPI), Hybrid MPI/Open Multiprocessing, and Self-Consistent Field Accelerator Implementations

The strategy and implementation of scalable and efficient semiempirical (SE) QM/MM methods in CHARMM are described. The serial version of the code was first profiled to identify routines that required parallelization. Afterward, the code was parallelized and accelerated with three approaches. The first approach was the parallelization of the entire QM/MM routines, including the Fock matrix diagonalization routines, using the CHARMM message passage interface (MPI) machinery. In the second approach, two different self-consistent field (SCF) energy convergence accelerators were implemented using density and Fock matrices as targets for their extrapolations in the SCF procedure. In the third approach, the entire QM/MM and MM energy routines were accelerated by implementing the hybrid MPI/open multiprocessing (OpenMP) model in which both the task- and loop-level parallelization strategies were adopted to balance loads between different OpenMP threads. The present implementation was tested on two solvated enzyme systems (including <100 QM atoms) and an S N 2 symmetric reaction in water. The MPI version exceeded existing SE QM methods in CHARMM, which include the SCC-DFTB and SQUANTUM methods, by at least 4-fold. The use of SCF convergence accelerators further accelerated the code by ~12–35% depending on the size of the QM region and the number of CPU cores used. Although the MPI version displayed good scalability, the performance was diminished for large numbers of MPI processes due to the overhead associated with MPI communications between nodes. This issue was partially overcome by the hybrid MPI/OpenMP approach which displayed a better scalability for a larger number of CPU cores (up to 64 CPUs in the tested systems).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Implementation of McMurchie–Davidson Algorithm for Gaussian AO Integrals Suited for SIMD Processors

We report an implementation of the McMurchie− Davidson evaluation scheme for 1- and 2-particle Gaussian AO integrals designed for processors with Single Instruction Multiple Data (SIMD) instruction sets. Like in our recent MD implementation for graphical processing units (GPUs) [Asadchev, A.; Valeev, E. F.. J. Chem. Phys. 2024, 160, 244109.], variable-sized batches of shellsets of integrals are evaluated at a time. By optimizing for the floating point instruction throughput rather than minimizing the number of operations, this approach achieves up to 50% of the theoretical hardware peak FP64 performance for many common SIMD-equipped platforms (AVX2, AVX512, NEON), which translates to speedups of up to 30 over the state-of-the-art one-shellset-at-a-time implementation of Obara−Saika-type schemes in Libint for a variety of primitive and contracted integrals. As with our previous work, we rely on the standard C++ programming language such as the std::simd standard library feature to be included in the 2026 ISO C++ standard without any explicit code generation to keep the code base small and portable. The implementation is part of the open source LibintX library freely available at https://github.com/ValeevGroup/libintx.

Basis sets↗
DOE OSTI2015

Analytic energy gradient of excited electronic state within TDDFT/MMpol framework: Benchmark tests and parallel implementation

The time-dependent density functional theory (TDDFT) has become the most popular method to calculate the electronic excitation energies, describe the excited-state properties, and perform the excited-state geometric optimization of medium and large-size molecules due to the implementation of analytic excited-state energy gradient and Hessian in many electronic structure software packages. To describe the molecules in condensed phase, one usually adopts the computationally efficient hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) models. Here, we extend our previous work on the energy gradient of TDDFT/MM excited state to account for the mutual polarization effects between QM and MM regions, which is believed to hold a crucial position in the potential energy surface of molecular systems when the photoexcitation-induced charge rearrangement in the QM region is drastic. The implementation of a simple polarizable TDDFT/MM (TDDFT/MMpol) model in Q-Chem/CHARMM interface with both the linear response and the state-specific features has been realized. Several benchmark tests and preliminary applications are exhibited to confirm our implementation and assess the effects of different treatment of environmental polarization on the excited-state properties, and the efficiency of parallel implementation is demonstrated as well.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Cost-effective description of strong correlation: Efficient implementations of the perfect quadruples and perfect hextuples models

Novel implementations based on dense tensor storage are presented here for the singlet-reference perfect quadruples (PQ) [J. A. Parkhill et al., J. Chem. Phys. 130, 084101 (2009)] and perfect hextuples (PH) [J. A. Parkhill and M. Head-Gordon, J. Chem. Phys. 133, 024103 (2010)] models. The methods are obtained as block decompositions of conventional coupled-cluster theory that are exact for four electrons in four orbitals (PQ) and six electrons in six orbitals (PH), but that can also be applied to much larger systems. PQ and PH have storage requirements that scale as the square, and as the cube of the number of active electrons, respectively, and exhibit quartic scaling of the computational effort for large systems. Applications of the new implementations are presented for full-valence calculations on linear polyenes (C n H n+2 ), which highlight the excellent computational scaling of the present implementations that can routinely handle active spaces of hundreds of electrons. The accuracy of the models is studied in the π space of the polyenes, in hydrogen chains (H 50 ), and in the π space of polyacene molecules. In all cases, the results compare favorably to density matrix renormalization group values. With the novel implementation of PQ, active spaces of 140 electrons in 140 orbitals can be solved in a matter of minutes on a single core workstation, and the relatively low polynomial scaling means that very large systems are also accessible using parallel computing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

SHarmonic: A fast and accurate implementation of spherical harmonics for electronic-structure calculations

The authors present SHarmonic, a new implementation of the spherical harmonics targeted for electronic-structure calculations. Their approach is to use explicit formulas for the harmonics written in terms of normalized Cartesian coordinates. This approach results in a code that is as precise as other implementations while being at least one order of magnitude more computationally efficient. The library can run on graphics processing units as well, achieving an additional order of magnitude in execution speed. This new implementation is simple to use and is provided under an open-source license; it can be readily used by other codes to avoid the error-prone and cumbersome implementation of the spherical harmonics.

Mathematics and Computing↗
DOE OSTI2026

Feasibility Study on Implementing a Staggered-Grid Finite Volume Method for System Analysis Code Development Under the MOOSE Framework

Here, this work summarizes a feasibility study on testing numerical algorithms that are suitable and efficient for advanced system analysis code development under the mutli-physics framework, MOOSE. The key to the test bed is the implementation of high-order one-dimensional staggered-grid finite volume method (SG-FVM), and its direct interaction with the linear/nonlinear solver, PETSc. The test bed utilized a more flexible code structure to enable the finite volume method implementation and direct interacting with the solver package, instead of using the natively supported finite element method by the framework. Using a suite of selected test problems with different problem sizes and levels of complexity, the implemented SG-FVM demonstrated superior performance improvement against a direct finite element method implementation through MOOSE. On two computer systems, the speedup was observed to be significant, with at least one order of magnitude of solving time reduction. For a complex reactor model, transient simulation was performed using the newly developed finite volume method code, the results of which agree very well with the reference results from the finite element method code. Overall, this study demonstrates a successful feasibility study on the proposed numerical algorithms and software structure to support advanced system analysis tool development.

MOOSE↗
DOE OSTI2024

Comparison of steady-state analytical wake models implemented in wind farm analysis software

A common set of mathematical wind turbine wake models are implemented in a few, well-adopted computational tools for wind farm wake modelling. Although the referenced mathematical formulations are common, implementation details may lead to differences in results. This study presents a systematic comparison of the implementation of mathematical wake models in open source, Python-based wind turbine wake modelling software, and a set of the models are directly compared. Despite aligning only the mathematical model parameters and retaining the default computational model parameters, good agreement is found across most of the model implementations, and additional agreement is expected upon further parameters alignment.

17 WIND ENERGY↗
DOE OSTI2023

Integration of Ag-CBRAM crossbars and Mott ReLU neurons for efficient implementation of deep neural networks in hardware

In-memory computing with emerging non-volatile memory devices (eNVMs) has shown promising results in accelerating matrix-vector multiplications. However, activation function calculations are still being implemented with general processors or large and complex neuron peripheral circuits. Here, we present the integration of Ag-based conductive bridge random access memory (Ag-CBRAM) crossbar arrays with Mott rectified linear unit (ReLU) activation neurons for scalable, energy and area-efficient hardware (HW) implementation of deep neural networks. We develop Ag-CBRAM devices that can achieve a high ON/OFF ratio and multi-level programmability. Compact and energy-efficient Mott ReLU neuron devices implementing ReLU activation function are directly connected to the columns of Ag-CBRAM crossbars to compute the output from the weighted sum current. We implement convolution filters and activations for VGG-16 using our integrated HW and demonstrate the successful generation of feature maps for CIFAR-10 images in HW. Our approach paves a new way toward building a highly compact and energy-efficient eNVMs-based in-memory computing system.

Mott insulators↗
DOE OSTI2022

Analyzing the Multiscale Impacts of Implementing Energy-Efficient HVAC Improvements Through Energy Audits and Economic Input–Output Analysis

Abstract Heating, ventilation, and air-conditioning (HVAC) systems are usually an industry’s highest consumer of energy, most of which goes toward space cooling in buildings. Industrial energy-efficiency audits not only benefit manufacturers but also generate significant economic and environmental benefits to localities, states, and the nation. This article analyzes the micro- and macro scale impacts of implementing energy-efficient HVAC systems by integrating the industrial building energy data with the macroeconomic regional economic flow model. Micro-scale data include 10 years of historical energy, cost, and carbon dioxide savings achieved from energy-efficient HVAC implementation offered to manufacturers through industrial energy audits. The data were integrated into the macroeconomic modeling framework to illuminate the cascading regional economic impacts of implementing energy-efficient HVAC recommendations in manufacturing facilities. Results show that if recommendations had been implemented throughout all manufacturers in the region, $656 M energy costs would have been directly saved, 7.8 million metric tons of carbon dioxide emissions would have been avoided, and 4387 jobs could have been created, resulting in a total annual economic impact of $899 M stemming from direct, indirect, and induced impacts. The results offer insight into how industrial energy systems can be designed and provide models for how communities can accomplish a net-zero society.

Energy & Fuels↗
DOE OSTI2015

SU-E-P-05: Electronic Brachytherapy: A Physics Perspective On Field Implementation

Purpose: We want to summarize our experience implementing a successful program of electronic brachytherapy at several dermatology clinics with the help of a cloud based software to help us define the key program parameters and capture physics QA aspects. Optimally developed software helps the physicist in peer review and qualify the physical parameters. Methods: Using the XOFT™ Axxent™ electronic brachytherapy system in conjunction with a cloud-based software, a process was setup to capture and record treatments. It was implemented initially at about 10 sites in California. For dosimetric purposes, the software facilitated storage of the physics parameters of surface applicators used in treatment and other source calibration parameters. In addition, the patient prescription, pathology and other setup considerations were input by radiation oncologist and the therapist. This facilitated physics planning of the treatment parameters and also independent check of the dwell time. From 2013–2014, nearly1500 such calculation were completed by a group of physicists. A total of 800 patients with multiple lesions have been treated successfully during this period. The treatment log files have been uploaded and documented in the software which facilitated physics peer review of treatments per the standards in place by AAPM and ACR. Results: The program model was implemented successfully at multiple sites. The cloud based software allowed for proper peer review and compliance of the program at 10 clinical sites. Dosimtery was done on 800 patients and executed in a timely fashion to suit the clinical needs. Accumulated physics data in the software from the clinics allows for robust analysis and future development. Conclusion: Electronic brachytherapy implementation experience from a quality assurance perspective was greatly enhanced by using a cloud based software. The comprehensive database will pave the way for future developments to yield superior physics outcomes.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2015

SU-E-T-181: Clinical Implementation of Task Group 176

Purpose: The implementation of TG-176 with regards to immobilization devices and couch tops as they effect dosimetric treatment planning. Methods: The external devices used clinically were scanned to measure their HU values. Plans were created in the Eclipse treatment planning system (TPS) using these devices, one that accounted for the correct HU value of the each device and another that did not include the device as a structure. A dose subtraction was performed between the two plans to evaluate the dosimetric differences. The metrics used for evaluation included attenuation and surface dose. Plan parameters were varied to evaluate the impact of the devices in different clinical scenarios. Results: While the exact HU values of our results are clinic-dependent, the protocol being implemented is widely applicable. We recommend a four step process for implementing this task group. First, physics should scan each treatment device to determine accurate HU values. Second, CT therapists should include in the setup note which table top was used during patient CT simulation and are asked to make immobilization devices as uniform in thickness as possible. Therapists should also index the devices whenever possible so beam will traverse the same area of the device. Third, the dosimetrist should manually correct the HU value for any external device, including the couch. For H&N cases, the rails must be removed from the couch structure. When rails are used during treatments, it is important to make note of their exact position in the setup notes. Finally, physicians should be made aware that there could be changes in surface doses depending on whether or not immobilization devices or couch tops are in the beam path. Conclusion: The protocol outlined above was implemented to reduce the errors that arise from ignoring effects of external devices, thus ensuring safer, more accurate patient treatments.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

WE-AB-201-04: The Recommendations of MPPG #5 and Practical Implementation Strategies

Treatment planning systems (TPS) are a cornerstone of modern radiation therapy. Errors in their commissioning or use can have a devastating impact on many patients. To support safe and high quality care, medical physicists must conduct efficient and proper commissioning, good clinical integration, and ongoing quality assurance (QA) of the TPS. AAPM Task Group 53 and related publications have served as seminal benchmarks for TPS commissioning and QA over the past two decades. Over the same time, continuing innovations have made the TPS even more complex and more central to the clinical process. Medical goals are now expressed in terms of the dose and margins around organs and tissues that are delineated from multiple imaging modalities (CT, MR and PET); and even temporally resolved (i.e., 4D) imaging. This information is passed on to optimization algorithms to establish accelerator movements that are programmed directly for IMRT, VMAT and stereotactic treatments. These advances have made commissioning and QA of the TPS much more challenging. This education session reviews up-to-date experience and guidance on this subject; including the recently published AAPM Medical Physics Practice Guideline (MPPG) #5 “Commissioning and QA of Treatment Planning Dose Calculations: Megavoltage Photon and Electron Beams”. Treatment Planning System Commissioning and QA: Challenges and Opportunities (Greg Salomons) This session will provide some key background and review publications describing prominent incidents relating to TPS commissioning and QA. Traditional approaches have been hardware and feature oriented. They aim to establish a functional configuration and establish specifications for regular testing of features (like dose calculation) to assure stable operation and detect failures. With the advent of more complex systems, more patient-specific testing has also been adopted. A number of actual TPS defects will be presented along with heuristics for identifying similar defects in the future. Finally, the Gamma test has become a popular metric for reporting TPS Commissioning and QA results. It simplifies complex testing into a numerical index, but noisy data and casual application can make it misleading. A brief review of the issues around the use of the Gamma test will be presented. TPS commissioning and QA: A process orientation and application of control charts (Michael Sharpe) A framework for commissioning a treatment planning system will be presented, focusing on preparations, practical aspects of configuration, priorities, specifications, and establishing performance. The complexity of the modern TPS make modular testing of features inadequate, and modern QA tools can provide “too much information” about the performance of techniques like IMRT and VMAT. We have adopted a process orientation and quality tools, like control charts, for ongoing TPS QA and assessment of patient-specific tests. The trending nature of these tools reveals the overall performance of the TPS system, and quantifies the variations that arise from individual plans, discrete calculations, and experimentation based on discrete measurements. Examples demonstrating application of these tools to TPS QA will be presented. TPS commissioning and QA: Incorporating the entire planning process (Sasa Mutic) The TPS and its features do not perform in isolation. Instead, the features and modules are key components in a complex process that begins with CT Simulation and extends to treatment delivery, along with image guidance and verification. Most importantly, the TPS is used by people working in a multi-disciplinary environment. It is very difficult to predict the outcomes of human interactions with software. Therefore, an interdisciplinary approach to training, commissioning and QA will be presented, along with an approach to the physics chart check and end-to-end testing as a tool for TPS QA. The role of standardization and automation in QA will also be discussed. The recommendations of MPPG #5 and practical implementation strategies (Jennifer Smilowitz) The recently published recommendations from Task Group No. 244, Medical Physics Practice Guideline on Commissioning and QA of Treatment Planning Dose Calculations: Megavoltage Photon and Electron Beams will be presented. The recommendations focus on the validation of commissioning data and dose calculations. Tolerance values for non-IMRT beam configurations are summarized based on established criteria and data collected by the IROC. More stringent evaluation criteria for IMRT dose calculations are suggested to test the limitations of the TPS dose algorithms for advanced delivery conditions. The MPPG encourages users to create a suite of validation tests for dose calculation for various conditions for static photon beams, heterogeneities, IMRT/VMAT and electron beams. This test suite is intended to be used for subsequent testing, including TPS software upgrades. In the past, the recommendations of some reports have not been widely implemented due to practical limitations. Implementation strategies, tools and processes developed by multiple centers for efficient and “do-able” MPPG #5 testing will be presented, as well as a discussion on the overall validation experience. Learning Objectives: Identify some of the key documents relevant for TPS commissioning and QA Understand strategies for testing TPS software Gain a practical knowledge of the Gamma test criteria Increase familiarity with the process of commissioning a TPS Learn about the use of Control Charts for TPS QA Review the role of the TPS in the overall planning process Increase awareness of the link between TPS QA and chart checking Gain an increased appreciation for the importance of interdisciplinary communication Understand the new recommendations from MPPG #5 on TPS Dose Algorithm Commissioning and QC/QA Learn practical implementation processes and tools for MPPG #5 validation recommendations.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

WE-H-BRC-04: Implement Lean Methodology to Make Our Current Process of CT Simulation to Treatment More Efficient

Purpose: Our goal is to implement lean methodology to make our current process of CT simulation to treatment more efficient. Methods: In this study, we implemented lean methodology and tools and employed flowchart in excel for process-mapping. We formed a group of physicians, physicists, dosimetrists, therapists and a clinical physics assistant and huddled bi-weekly to map current value streams. We performed GEMBA walks and observed current processes from scheduling patient CT Simulations to treatment plan approval. From this, the entire workflow was categorized into processes, sub-processes, and tasks. For each process we gathered data on touch time, first time quality, undesirable effects (UDEs), and wait-times from relevant members of each task. UDEs were binned per frequency of their occurrence. We huddled to map future state and to find solutions to high frequency UDEs. We implemented visual controls, hard stops, and documented issues found during chart checks prior to treatment plan approval. Results: We have identified approximately 64 UDEs in our current workflow that could cause delays, re-work, compromise the quality and safety of patient treatments, or cause wait times between 1 – 6 days. While some UDEs are unavoidable, such as re-planning due to patient weight loss, eliminating avoidable UDEs is our goal. In 2015, we found 399 issues with patient treatment plans, of which 261, 95 and 43 were low, medium and high severity, respectively. We also mapped patient-specific QA processes for IMRT/Rapid Arc and SRS/SBRT, involving 10 and 18 steps, respectively. From these, 13 UDEs were found and 5 were addressed that solved 20% of issues. Conclusion: We have successfully implemented lean methodology and tools. We are further mapping treatment site specific workflows to identify bottlenecks, potential breakdowns and personnel allocation and employ tools like failure mode effects analysis to mitigate risk factors to make this process efficient.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Implementing Arbitrary/Common Concurrent Writes of CRCW PRAM

The Parallel Random Access Machines (PRAM) abstraction is the simplest and most elegant algorithmic model for the design and analysis of parallel algorithms. It consists of different models categorized based on the underlying memory access mode used, the most powerful of which is the Concurrent Read Concurrent Write (CRCW) model. A PRAM algorithm describes a series of rounds, each of which consists of a collection of operations that can be executed concurrently within the same time step. However, the lack of support for concurrent memory accesses and the prevalence of asynchronous programming models led to the belief that implementing CRCW PRAM algorithms is unattainable and prompted many to avoid this model except for theoretical studies of optimal performance.In this work, we study the arbitrary and common concurrent writes in the CRCW PRAM model and explore implementation challenges on general-purpose systems. Moreover, we examine current practices for implementing common/arbitrary concurrent writes and propose a new efficient lightweight and thread-safe method to implement concurrent writes through leveraging atomic instructions. To demonstrate the efficacy of our method, we developed OpenMP kernels for classical CRCW PRAM algorithms and provide experimental results and comparisons based on run time performance measured over the x86 multicore architecture. Our results show a performance speedup compared to current practices up to 4.5x across all our benchmarks.

Ghanim, Fady↗
DOE OSTI2022

Quantum Algorithm Implementations for Beginners

As quantum computers become available to the general public, the need has arisen to train a cohort of quantum programmers, many of whom have been developing classical computer programs for most of their careers. While currently available quantum computers have less than 100 qubits, quantum computing hardware is widely expected to grow in terms of qubit count, quality, and connectivity. This review aims at explaining the principles of quantum programming, which are quite different from classical programming, with straightforward algebra that makes understanding of the underlying fascinating quantum mechanical principles optional. We give an introduction to quantum computing algorithms and their implementation on real quantum hardware. We survey 20 different quantum algorithms, attempting to describe each in a succinct and self-contained fashion. We show how these algorithms can be implemented on IBM’s quantum computer, and in each case, we discuss the results of the implementation with respect to differences between the simulator and the actual hardware runs. This article introduces computer scientists, physicists, and engineers to quantum algorithms and provides a blueprint for their implementations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Direction-optimizing Label Propagation Framework for Structure Detection in Graphs: Design, Implementation, and Experimental Analysis

Label Propagation is not only a well-known machine learning algorithm for classification but also an effective method for discovering communities and connected components in networks. We propose a new Direction-optimizing Label Propagation Algorithm (DOLPA) framework that enhances the performance of the standard Label Propagation Algorithm (LPA), increases its scalability, and extends its versatility and application scope. As a central feature, the DOLPA framework relies on the use of frontiers and alternates between label push and label pull operations to attain high performance. It is formulated in such a way that the same basic algorithm can be used for finding communities or connected components in graphs by only changing the objective function used. Additionally, DOLPA has parameters for tuning the processing order of vertices in a graph to reduce the number of edges visited and improve the quality of solution obtained. We present the design and implementation of the enhanced algorithm as well as our shared-memory parallelization of it using OpenMP. We also present an extensive experimental evaluation of our implementations using the LFR benchmark and real-world networks drawn from various domains. Compared with an implementation of LPA for community detection available in a widely used network analysis software, we achieve at most five times the F-Score while maintaining similar runtime for graphs with overlapping communities. We also compare DOLPA against an implementation of the Louvain method for community detection using the same LFR-graphs and show that DOLPA achieves about three times the F-Score at just 10% of the runtime. For connected component decomposition, our algorithm achieves orders of magnitude speedups over the basic LP-based algorithm on large-diameter graphs, up to 13.2× speedup over the Shiloach-Vishkin algorithm, and up to 1.6× speedup over Afforest on an Intel Xeon processor using 40 threads.

97 MATHEMATICS AND COMPUTING↗