A local resampling trick for focused molecular dynamics

We describe a method that focuses sampling effort on a user-defined selection of a large system, which can lead to substantial decreases in computational effort by speeding up the calculation of nonbonded interactions. A naive approach can lead to incorrect sampling if the selection depends on the configuration in a way that is not accounted for. We avoid this pitfall by introducing appropriate auxiliary variables. This results in an implementation that is closely related to configurational freezing and elastic barrier dynamical freezing. We implement the method and validate that it can be used to supplement conventional molecular dynamics in free energy calculations (absolute hydration and relative binding)

A framework for multidimensional indexes on distributed and highly-available data stores

Spatial Big Data is considered an essential trend in future scientific and business applications. Indeed, research instruments, medical devices, and social networks generate hundreds of peta bytes of spatial data per year. However, as many authors have pointed out, the lack of specialized frameworks dealing with such kind of data is limiting possible applications and probably precluding many scientific breakthroughs. In this thesis, we describe three HPC scientific applications, ranging from molecular dynamics, neuroscience analysis, and physics simulations, where we experience first hand the limits of the existing technologies. Thanks to our experience, we define the desirable missing functionalities, and we focus on two features that when combined significantly improve the way scientific data is analyzed. On one side, scientific simulations generate complex datasets where multiple correlated characteristics describe each item. For instance, a particle might have a space position (x,y,z) at a given time (t). If we want to find all elements within the same area and period, we either have to scan the whole dataset, or we must organize the data so that all items in the same space and time are stored together. The second approach is called Multidimensional Indexing (MI), and it uses different techniques to cluster and to organize similar data together. On the other side, approximate analytics has been often indicated as a smart and flexible way to explore large datasets in a short period. Approximate analytics includes a broad family of algorithms which aims to speed up analytical workloads by relaxing the precision of the results within a specific interval of confidence. For instance, if we want to know the average age in a group with 1-year precision, we can consider just a random fraction of all the people, thus reducing the amount of calculation. But if we also want less I/O operations, we need efficient data sampling, which means organizing data in a way that we do not need to scan the whole data set to generate a random sample of it. According to our analysis, combining Multidimensional Indexing with efficient data Sampling (MIS) is a vital missing feature not available in the current distributed data management solutions. This thesis aims to solve such a shortcoming and it provides novel scalable solutions. At first, we describe the existing data management alternatives; then we motivate our preference for NoSQL key-value databases. Secondly, we propose an analytical model to study the influence of data models on the scalability and performance of this kind of distributed database. Thirdly, we use the analytical model to design two novel multidimensional indexes with efficient data sampling: the D8tree and the AOTree. Our first solution, the D8tree, improves state of the art for approximate spatial queries on static and mostly read dataset. Later, we enhanced the data ingestion capability or our approach by introducing the AOTree, an algorithm that enables the query performance of the D8tree even for HPC write-intensive applications. We compared our solution with PostgreSQL and plain storage, and we demonstrate that our proposal has better performance and scalability. Finally, we describe Qbeast, the novel distributed system that implements the D8tree and the AOTree using NoSQL technologies, and we illustrate how Qbeast simplifies the workflow of scientists in various HPC applications providing a scalable and integrated solution for data analysis and management.La gestión de BigData con información espacial está considerada como una tendencia esencial en el futuro de las aplicaciones científicas y de negocio. De hecho, se generan cientos de petabytes de datos espaciales por año mediante instrumentos de investigación, dispositivos médicos y redes sociales. Sin embargo, tal y como muchos autores han señalado, la falta de entornos especializados en manejar este tipo de datos está limitando sus posibles aplicaciones y está impidiendo muchos avances científicos. En esta tesis, describimos 3 aplicaciones científicas HPC, que cubren los ámbitos de dinámica molecular, análisis neurocientífico y simulaciones físicas, donde hemos experimentado en primera mano las limitaciones de las tecnologías existentes. Gracias a nuestras experiencias, hemos podido definir qué funcionalidades serían deseables y no existen, y nos hemos centrado en dos características que, al combinarlas, mejoran significativamente la manera en la que se analizan los datos científicos. Por un lado, las simulaciones científicas generan conjuntos de datos complejos, en los que cada elemento es descrito por múltiples características correlacionadas. Por ejemplo, una partícula puede tener una posición espacial (x, y, z) en un momento dado (t). Si queremos encontrar todos los elementos dentro de la misma área y periodo, o bien recorremos y analizamos todo el conjunto de datos, o bien organizamos los datos de manera que se almacenen juntos todos los elementos que comparten área en un momento dado. Esta segunda opción se conoce como Indexación Multidimensional (IM) y usa diferentes técnicas para agrupar y organizar datos similares. Por otro lado, se suele señalar que las analíticas aproximadas son una manera inteligente y flexible de explorar grandes conjuntos de datos en poco tiempo. Este tipo de analíticas incluyen una amplia familia de algoritmos que acelera el tiempo de procesado, relajando la precisión de los resultados dentro de un determinado intervalo de confianza. Por ejemplo, si queremos saber la edad media de un grupo con precisión de un año, podemos considerar sólo un subconjunto aleatorio de todas las personas, reduciendo así la cantidad de cálculo. Pero si además queremos menos operaciones de entrada/salida, necesitamos un muestreo eficiente de datos, que implica organizar los datos de manera que no necesitemos recorrerlos todos para generar una muestra aleatoria. De acuerdo con nuestros análisis, la combinación de Indexación Multidimensional con Muestreo eficiente de datos (IMM) es una característica vital que no está disponible en las soluciones actuales de gestión distribuida de datos. Esta tesis pretende resolver esta limitación y proporciona unas soluciones novedosas que son escalables. En primer lugar, describimos las alternativas de gestión de datos que existen y motivamos nuestra preferencia por las bases de datos NoSQL basadas en clave-valor. En segundo lugar, proponemos un modelo analítico para estudiar la influencia que tienen los modelos de datos sobre la escalabilidad y el rendimiento de este tipo de bases de datos distribuidas. En tercer lugar, usamos el modelo analítico para diseñar dos novedosos algoritmos IMM: el D8tree y el AOTree. Nuestra primera solución, el D8tree, mejora el estado del arte actual para consultas espaciales aproximadas, cuando el conjunto de datos es estático y mayoritariamente de lectura. Después, mejoramos la capacidad de ingestión introduciendo el AOTree, un algoritmo que conserva el rendimiento del D8tree incluso para aplicaciones HPC intensivas en escritura. Hemos comparado nuestra solución con PostgreSQL y almacenamiento plano demostrando que nuestra propuesta mejora tanto el rendimiento como la escalabilidad. Finalmente, describimos Qbeast, el sistema que implementa los algoritmos D8tree y AOTree, e ilustramos cómo Qbeast simplifica el flujo de trabajo de los científicos ofreciendo una solución escalable e integraPostprint (published version

Doctor of Philosophy

dissertationThe embedded system space is characterized by a rapid evolution in the complexity and functionality of applications. In addition, the short time-to-market nature of the business motivates the use of programmable devices capable of meeting the conflicting constraints of low-energy, high-performance, and short design times. The keys to achieving these conflicting constraints are specialization and maximally extracting available application parallelism. General purpose processors are flexible but are either too power hungry or lack the necessary performance. Application-specific integrated circuits (ASICS) efficiently meet the performance and power needs but are inflexible. Programmable domain-specific architectures (DSAs) are an attractive middle ground, but their design requires significant time, resources, and expertise in a variety of specialties, which range from application algorithms to architecture and ultimately, circuit design. This dissertation presents CoGenE, a design framework that automates the design of energy-performance-optimal DSAs for embedded systems. For a given application domain and a user-chosen initial architectural specification, CoGenE consists of a a Compiler to generate execution binary, a simulator Generator to collect performance/energy statistics, and an Explorer that modifies the current architecture to improve energy-performance-area characteristics. The above process repeats automatically until the user-specified constraints are achieved. This removes or alleviates the time needed to understand the application, manually design the DSA, and generate object code for the DSA. Thus, CoGenE is a new design methodology that represents a significant improvement in performance, energy dissipation, design time, and resources. This dissertation employs the face recognition domain to showcase a flexible architectural design methodology that creates "ASIC-like" DSAs. The DSAs are instruction set architecture (ISA)-independent and achieve good energy-performance characteristics by coscheduling the often conflicting constraints of data access, data movement, and computation through a flexible interconnect. This represents a significant increase in programming complexity and code generation time. To address this problem, the CoGenE compiler employs integer linear programming (ILP)-based 'interconnect-aware' scheduling techniques for automatic code generation. The CoGenE explorer employs an iterative technique to search the complete design space and select a set of energy-performance-optimal candidates. When compared to manual designs, results demonstrate that CoGenE produces superior designs for three application domains: face recognition, speech recognition and wireless telephony. While CoGenE is well suited to applications that exhibit a streaming behavior, multithreaded applications like ray tracing present a different but important challenge. To demonstrate its generality, CoGenE is evaluated in designing a novel multicore N-wide SIMD architecture, known as StreamRay, for the ray tracing domain. CoGenE is used to synthesize the SIMD execution cores, the compiler that generates the application binary, and the interconnection subsystem. Further, separating address and data computations in space reduces data movement and contention for resources, thereby significantly improving performance compared to existing ray tracing approaches

A Multimodal Technique for an Embedded Fingerprint Recognizer in Mobile Payment Systems

The development and the diffusion of distributed systems, directly connected to recent communication technologies, move people towards the era of mobile and ubiquitous systems. Distributed systems make merchant-customer relationships closer and more flexible, using reliable e-commerce technologies. These systems and environments need many distributed access points, for the creation and management of secure identities and for the secure recognition of users. Traditionally, these access points can be made possible by a software system with a main central server. This work proposes the study and implementation of a multimodal technique, based on biometric information, for identity management and personal ubiquitous authentication. The multimodal technique uses both fingerprint micro features (minutiae) and fingerprint macro features (singularity points) for robust user authentication. To strengthen the security level of electronic payment systems, an embedded hardware prototype has been also created: acting as self-contained sensors, it performs the entire authentication process on the same device, so that all critical information (e.g. biometric data, account transactions and cryptographic keys), are managed and stored inside the sensor, without any data transmission. The sensor has been prototyped using the Celoxica RC203E board, achieving fast execution time, low working frequency, and good recognition performance

Event-chain Monte Carlo: foundations, applications, and prospects

This review treats the mathematical and algorithmic foundations of non-reversible Markov chains in the context of event-chain Monte Carlo (ECMC), a continuous-time lifted Markov chain that employs the factorized Metropolis algorithm. It analyzes a number of model applications, and then reviews the formulation as well as the performance of ECMC in key models in statistical physics. Finally, the review reports on an ongoing initiative to apply the method to the sampling problem in molecular simulation, that is, to real-world models of peptides, proteins, and polymers in aqueous solution.Comment: 35 pages, no figure