Software engineering to sustain a high-performance computing scientific application: QMCPACK

We provide an overview of the software engineering efforts and their impact in QMCPACK, a production-level ab-initio Quantum Monte Carlo open-source code targeting high-performance computing (HPC) systems. Aspects included are: (i) strategic expansion of continuous integration (CI) targeting CPUs, using GitHub Actions runners, and NVIDIA and AMD GPUs in pre-exascale systems, using self-hosted hardware; (ii) incremental reduction of memory leaks using sanitizers, (iii) incorporation of Docker containers for CI and reproducibility, and (iv) refactoring efforts to improve maintainability, testing coverage, and memory lifetime management. We quantify the value of these improvements by providing metrics to illustrate the shift towards a predictive, rather than reactive, sustainable maintenance approach. Our goal, in documenting the impact of these efforts on QMCPACK, is to contribute to the body of knowledge on the importance of research software engineering (RSE) for the sustainability of community HPC codes and scientific discovery at scale.Comment: Accepted at the first US-RSE Conference, USRSE2023, https://us-rse.org/usrse23/, 8 pages, 3 figures, 4 table

A new multi-criteria approach for sustainable material selection problem

Sustainable material selection is a crucial problem given the new demands of society and novel production strategies that consider the concepts of sustainability. Multi-criteria decision-making methods have been extensively used to help decision-makers select alternatives in different fields of knowledge. Nonetheless, these methods have been criticized due to the rank reversal problem, where the independence of the irrelevant alternative principle is violated after the initial decision problem is changed. Over the course of this study, we observed that the solutions that are proposed for this problem, in the context of sustainable material selection, are insufficient. Thus, we present a new material selection approach that is based on the Technique for Order of Preference by Similarity to Ideal Solution (TOPSIS) method, which is immune to rank reversal. We also demonstrate the causes of rank reversal in the TOPSIS method, how the R-TOPSIS method was designed to solve them, and how it can be applied to sustainable material selection

Practical Evaluation of Graph Neural Networks in Network Intrusion Detection

The most recent proposals of Machine and Deep Learning algorithms for Network Intrusion Detection Systems (NIDS) leverage Graph Neural Networks (GNN). These techniques create a graph representation of network traffic and analyze both network topology and netflow features to produce more accurate predictions. Although prior research shows promising results, they are biased by evaluation methodologies that are incompatible with real-world online intrusion detection. We are the first to identify these issues and to evaluate the performance of a state-of-the-art GNN-NIDS under real-world constraints. The experiments demonstrate that the literature overestimates the detection performance of GNN-based NIDS. Our results analyze and discuss the trade-off between detection delay and detection performance for different types of attacks, thus paving the way for the practical deployment of GNN-based NIDS

Towards enhancing coding productivity for GPU programming using static graphs

The main contribution of this work is to increase the coding productivity of GPU programming by using the concept of Static Graphs. GPU capabilities have been increasing significantly in terms of performance and memory capacity. However, there are still some problems in terms of scalability and limitations to the amount of work that a GPU can perform at a time. To minimize the overhead associated with the launch of GPU kernels, as well as to maximize the use of GPU capacity, we have combined the new CUDA Graph API with the CUDA programming model (including CUDA math libraries) and the OpenACC programming model. We use as test cases two different, well-known and widely used problems in HPC and AI: the Conjugate Gradient method and the Particle Swarm Optimization. In the first test case (Conjugate Gradient) we focus on the integration of Static Graphs with CUDA. In this case, we are able to significantly outperform the NVIDIA reference code, reaching an acceleration of up to 11× thanks to a better implementation, which can benefit from the new CUDA Graph capabilities. In the second test case (Particle Swarm Optimization), we complement the OpenACC functionality with the use of CUDA Graph, achieving again accelerations of up to one order of magnitude, with average speedups ranging from 2× to 4×, and performance very close to a reference and optimized CUDA code. Our main target is to achieve a higher coding productivity model for GPU programming by using Static Graphs, which provides, in a very transparent way, a better exploitation of the GPU capacity. The combination of using Static Graphs with two of the current most important GPU programming models (CUDA and OpenACC) is able to reduce considerably the execution time w.r.t. the use of CUDA and OpenACC only, achieving accelerations of up to more than one order of magnitude. Finally, we propose an interface to incorporate the concept of Static Graphs into the OpenACC Specifications.his research was funded by EPEEC project from the European Union’s Horizon 2020 Research and Innovation program under grant agreement No. 801051. This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan, accessed on 13 April 2022).Peer ReviewedPostprint (published version

Reliability and Validity of International Large-Scale Assessment

This open access book describes and reviews the development of the quality control mechanisms and methodologies associated with IEA’s extensive program of educational research. A group of renowned international researchers, directly involved in the design and execution of IEA’s international large-scale assessments (ILSAs), describe the operational and quality control procedures that are employed to address the challenges associated with providing high-quality, comparable data. Throughout the now considerable history of IEA’s international large-scale assessments, establishing the quality of the data has been paramount. Research in the complex multinational context in which IEA studies operate imposes significant burdens and challenges in terms of the methodologies and technologies that have been developed to achieve the stated study goals. The demands of the twin imperatives of validity and reliability must be satisfied in the context of multiple and diverse cultures, languages, orthographies, educational structures, educational histories, and traditions. Readers will learn about IEA’s approach to such challenges, and the methods used to ensure that the quality of the data provided to policymakers and researchers can be trusted. An often neglected area of investigation, namely the consequential validity of ILSAs, is also explored, examining issues related to reporting, dissemination, and impact, including discussion of the limits of interpretation. The final chapters address the question of the influence of ILSAs on policy and reform in education, including a case study from Singapore, a country known for its outstanding levels of achievement, but which nevertheless seeks the means of continual improvement, illustrating best practice use of ILSA data

Wearable Movement Sensors for Rehabilitation: From Technology to Clinical Practice

This Special Issue shows a range of potential opportunities for the application of wearable movement sensors in motor rehabilitation. However, the papers surely do not cover the whole field of physical behavior monitoring in motor rehabilitation. Most studies in this Special Issue focused on the technical validation of wearable sensors and the development of algorithms. Clinical validation studies, studies applying wearable sensors for the monitoring of physical behavior in daily life conditions, and papers about the implementation of wearable sensors in motor rehabilitation are under-represented in this Special Issue. Studies investigating the usability and feasibility of wearable movement sensors in clinical populations were lacking. We encourage researchers to investigate the usability, acceptance, feasibility, reliability, and clinical validity of wearable sensors in clinical populations to facilitate the application of wearable movement sensors in motor rehabilitation

Uncertainty in Automated Ontology Matching: Lessons Learned from an Empirical Experimentation

Data integration is considered a classic research field and a pressing need within the information science community. Ontologies play a critical role in such a process by providing well-consolidated support to link and semantically integrate datasets via interoperability. This paper approaches data integration from an application perspective, looking at techniques based on ontology matching. An ontology-based process may only be considered adequate by assuming manual matching of different sources of information. However, since the approach becomes unrealistic once the system scales up, automation of the matching process becomes a compelling need. Therefore, we have conducted experiments on actual data with the support of existing tools for automatic ontology matching from the scientific community. Even considering a relatively simple case study (i.e., the spatio-temporal alignment of global indicators), outcomes clearly show significant uncertainty resulting from errors and inaccuracies along the automated matching process. More concretely, this paper aims to test on real-world data a bottom-up knowledge-building approach, discuss the lessons learned from the experimental results of the case study, and draw conclusions about uncertainty and uncertainty management in an automated ontology matching process. While the most common evaluation metrics clearly demonstrate the unreliability of fully automated matching solutions, properly designed semi-supervised approaches seem to be mature for a more generalized application

Energy Transition and Climate Change in Decision-making Processes

There is a growing concern about the climate; numerous voices stress that, in order to overcome the climate crisis, the transition to a low-carbon society is the most reasonable path to follow. In this type of society, individuals would be characterized by making mindful efforts to drastically decrease carbon and greenhouse gas emissions, and promote benign energy sources. In order to facilitate this transition, a social perspective in addition to technological, political and economic aspects must be integrated into the relevant decision-making processes. This is necessary because the public can strongly affect actions aimed at driving profound changes in traditional energy systems. To contribute to the effort of promoting energy transition, the Editors of this book invited scholars and practitioners conducting research in the areas of climate change and the energy transition to submit their work. This book includes studies that establish a valuable source of information which can be used to enhance decision-making processes which, in turn, can turn the energy transition into reality. Hopefully, efforts such as this collection of knowledge can help economies make a step towards a secure and sustainable energy future in which renewables will have replaced the centuries-long human dependence on fossil fuels