Aceleración de algoritmos de procesamiento de imágenes para el análisis de partículas individuales con microscopia electrónica

Tesis Doctoral inédita cotutelada por la Masaryk University (República Checa) y la Universidad Autónoma de Madrid, Escuela Politécnica Superior, Departamento de Ingeniería Informática. Fecha de Lectura: 24-10-2022Cryogenic Electron Microscopy (Cryo-EM) is a vital field in current structural biology. Unlike X-ray crystallography and Nuclear Magnetic Resonance, it can be used to analyze membrane proteins and other samples with overlapping spectral peaks. However, one of the significant limitations of Cryo-EM is the computational complexity. Modern electron microscopes can produce terabytes of data per single session, from which hundreds of thousands of particles must be extracted and processed to obtain a near-atomic resolution of the original sample. Many existing software solutions use high-Performance Computing (HPC) techniques to bring these computations to the realm of practical usability. The common approach to acceleration is parallelization of the processing, but in praxis, we face many complications, such as problem decomposition, data distribution, load scheduling, balancing, and synchronization. Utilization of various accelerators further complicates the situation, as heterogeneous hardware brings additional caveats, for example, limited portability, under-utilization due to synchronization, and sub-optimal code performance due to missing specialization. This dissertation, structured as a compendium of articles, aims to improve the algorithms used in Cryo-EM, esp. the SPA (Single Particle Analysis). We focus on the single-node performance optimizations, using the techniques either available or developed in the HPC field, such as heterogeneous computing or autotuning, which potentially needs the formulation of novel algorithms. The secondary goal of the dissertation is to identify the limitations of state-of-the-art HPC techniques. Since the Cryo-EM pipeline consists of multiple distinct steps targetting different types of data, there is no single bottleneck to be solved. As such, the presented articles show a holistic approach to performance optimization. First, we give details on the GPU acceleration of the specific programs. The achieved speedup is due to the higher performance of the GPU, adjustments of the original algorithm to it, and application of the novel algorithms. More specifically, we provide implementation details of programs for movie alignment, 2D classification, and 3D reconstruction that have been sped up by order of magnitude compared to their original multi-CPU implementation or sufficiently the be used on-the-fly. In addition to these three programs, multiple other programs from an actively used, open-source software package XMIPP have been accelerated and improved. Second, we discuss our contribution to HPC in the form of autotuning. Autotuning is the ability of software to adapt to a changing environment, i.e., input or executing hardware. Towards that goal, we present cuFFTAdvisor, a tool that proposes and, through autotuning, finds the best configuration of the cuFFT library for given constraints of input size and plan settings. We also introduce a benchmark set of ten autotunable kernels for important computational problems implemented in OpenCL or CUDA, together with the introduction of complex dynamic autotuning to the KTT tool. Third, we propose an image processing framework Umpalumpa, which combines a task-based runtime system, data-centric architecture, and dynamic autotuning. The proposed framework allows for writing complex workflows which automatically use available HW resources and adjust to different HW and data but at the same time are easy to maintainThe project that gave rise to these results received the support of a fellowship from the “la Caixa” Foundation (ID 100010434). The fellowship code is LCF/BQ/DI18/11660021. This project has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No. 71367

Towards efficient exploitation of GPUs : a methodology for mapping index-digit algorithms

[Resumen]La computación de propósito general en GPUs supuso un gran paso, llevando la computación de alto rendimiento a los equipos domésticos. Lenguajes de programación de alto nivel como OpenCL y CUDA redujeron en gran medida la complejidad de programación. Sin embargo, para poder explotar totalmente el poder computacional de las GPUs, se requieren algoritmos paralelos especializados. La complejidad en la jerarquía de memoria y su arquitectura masivamente paralela hace que la programación de GPUs sea una tarea compleja incluso para programadores experimentados. Debido a la novedad, las librerías de propósito general son escasas y las versiones paralelas de los algoritmos no siempre están disponibles. En lugar de centrarnos en la paralelización de algoritmos concretos, en esta tesis proponemos una metodología general aplicable a la mayoría de los problemas de tipo divide y vencerás con una estructura de mariposa que puedan formularse a través de la representación Indice-Dígito. En primer lugar, se analizan los diferentes factores que afectan al rendimiento de la arquitectura de las GPUs. A continuación, estudiamos varias técnicas de optimización y diseñamos una serie de bloques constructivos modulares y reutilizables, que se emplean para crear los diferentes algoritmos. Por último, estudiamos el equilibrio óptimo de los recursos, y usando vectores de mapeo y operadores algebraicos ajustamos los algoritmos para las configuraciones deseadas. A pesar del enfoque centrado en la exibilidad y la facilidad de programación, las implementaciones resultantes ofrecen un rendimiento muy competitivo, que llega a superar conocidas librerías recientes.[Resumo] A computación de propósito xeral en GPUs supuxo un gran paso, levando a computación de alto rendemento aos equipos domésticos. Linguaxes de programación de alto nivel como OpenCL e CUDA reduciron en boa medida a complexidade da programación. Con todo, para poder aproveitar totalmente o poder computacional das GPUs, requírense algoritmos paralelos especializados. A complexidade na xerarquía de memoria e a súa arquitectura masivamente paralela fai que a programación de GPUs sexa unha tarefa complexa mesmo para programadores experimentados. Debido á novidade, as librarías de propósito xeral son escasas e as versións paralelas dos algoritmos non sempre están dispoñibles. En lugar de centrarnos na paralelización de algoritmos concretos, nesta tese propoñemos unha metodoloxía xeral aplicable á maioría dos problemas de tipo divide e vencerás cunha estrutura de bolboreta que poidan formularse a través da representación Índice-Díxito. En primeiro lugar, analízanse os diferentes factores que afectan ao rendemento da arquitectura das GPUs. A continuación, estudamos varias técnicas de optimización e deseñamos unha serie de bloques construtivos modulares e reutilizables, que se empregan para crear os diferentes algoritmos. Por último, estudamos o equilibrio óptimo dos recursos, e usando vectores de mapeo e operadores alxbricos axustamos os algoritmos para as configuracións desexadas. A pesar do enfoque centrado na exibilidade e a facilidade de programación, as implementacións resultantes ofrecen un rendemento moi competitivo, que chega a superar coñecidas librarías recentes.[Abstract]GPU computing supposed a major step forward, bringing high performance computing to commodity hardware. Feature-rich parallel languages like CUDA and OpenCL reduced the programming complexity. However, to fully take advantage of their computing power, specialized parallel algorithms are required. Moreover, the complex GPU memory hierarchy and highly threaded architecture makes programming a difficult task even for experienced programmers. Due to the novelty of GPU programming, common general purpose libraries are scarce and parallel versions of the algorithms are not always readily available. Instead of focusing in the parallelization of particular algorithms, in this thesis we propose a general methodology applicable to most divide-and-conquer problems with a buttery structure which can be formulated through the Index-Digit representation. First, we analyze the different performance factors of the GPU architecture. Next, we study several optimization techniques and design a series of modular and reusable building blocks, which will be used to create the different algorithms. Finally, we study the optimal resource balance, and through a mapping vector representation and operator algebra, we tune the algorithms for the desired configurations. Despite the focus on programmability and exibility, the resulting implementations offer very competitive performance, being able to surpass other well-known state of the art libraries

Advances in Xmipp for cryo-electron microscopy: from Xmipp to Scipion

Xmipp is an open-source software package consisting of multiple programs for processing data originating from electron microscopy and electron tomography, designed and managed by the Biocomputing Unit of the Spanish National Center for Biotechnology, although with contributions from many other developers over the world. During its 25 years of existence, Xmipp underwent multiple changes and updates. While there were many publications related to new programs and functionality added to Xmipp, there is no single publication on the Xmipp as a package since 2013. In this article, we give an overview of the changes and new work since 2013, describe technologies and techniques used during the development, and take a peek at the future of the package

General Purpose Computation on Graphics Processing Units Using OpenCL

Computational Science has emerged as a third pillar of science along with theory and experiment, where the parallelization for scientific computing is promised by different shared and distributed memory architectures such as, super-computer systems, grid and cluster based systems, multi-core and multiprocessor systems etc. In the recent years the use of GPUs (Graphic Processing Units) for General purpose computing commonly known as GPGPU made it an exciting addition to high performance computing systems (HPC) with respect to price and performance ratio. Current GPUs consist of several hundred computing cores arranged in streaming multi-processors so the degree of parallelism is promising. Moreover with the development of new and easy to use interfacing tools and programming languages such as OpenCL and CUDA made the GPUs suitable for different computation demanding applications such as micromagnetic simulations. In micromagnetic simulations, the study of magnetic behavior at very small time and space scale demands a huge computation time, where the calculation of magnetostatic field with complexity of O(Nlog(N)) using FFT algorithm for discrete convolution is the main contribution towards the whole simulation time, and it is computed many times at each time step interval. This study and observation of magnetization behavior at sub-nanosecond time-scales is crucial to a number of areas such as magnetic sensors, non volatile storage devices and magnetic nanowires etc. Since micromagnetic codes in general are suitable for parallel programming as it can be easily divided into independent parts which can run in parallel, therefore current trend for micromagnetic code concerns shifting the computationally intensive parts to GPUs. My PhD work mainly focuses on the development of highly parallel magnetostatic field solver for micromagnetic simulators on GPUs. I am using OpenCL for GPU implementation, with consideration that it is an open standard for parallel programming of heterogeneous systems for cross platform. The magnetostatic field calculation is dominated by the multidimensional FFTs (Fast Fourier Transform) computation. Therefore i have developed the specialized OpenCL based 3D-FFT library for magnetostatic field calculation which made it possible to fully exploit the zero padded input data with out transposition and symmetries inherent in the field calculation. Moreover it also provides a common interface for different vendors' GPUs. In order to fully utilize the GPUs parallel architecture the code needs to handle many hardware specific technicalities such as coalesced memory access, data transfer overhead between GPU and CPU, GPU global memory utilization, arithmetic computation, batch execution etc. In the second step to further increase the level of parallelism and performance, I have developed a parallel magnetostatic field solver on multiple GPUs. Utilizing multiple GPUs avoids dealing with many of the limitations of GPUs (e.g., on-chip memory resources) by exploiting the combined resources of multiple on board GPUs. The GPU implementation have shown an impressive speedup against equivalent OpenMp based parallel implementation on CPU, which means the micromagnetic simulations which require weeks of computation on CPU now can be performed very fast in hours or even in minutes on GPUs. In parallel I also worked on ordered queue management on GPUs. Ordered queue management is used in many applications including real-time systems, operating systems, and discrete event simulations. In most cases, the efficiency of an application itself depends on usage of a sorting algorithm for priority queues. Lately, the usage of graphic cards for general purpose computing has again revisited sorting algorithms. In this work i have presented the analysis of different sorting algorithms with respect to sorting time, sorting rate and speedup on different GPU and CPU architectures and provided a new sorting technique on GPU

GPU Accelerated Approach to Numerical Linear Algebra and Matrix Analysis with CFD Applications

A GPU accelerated approach to numerical linear algebra and matrix analysis with CFD applications is presented. The works objectives are to (1) develop stable and efficient algorithms utilizing multiple NVIDIA GPUs with CUDA to accelerate common matrix computations, (2) optimize these algorithms through CPU/GPU memory allocation, GPU kernel development, CPU/GPU communication, data transfer and bandwidth control to (3) develop parallel CFD applications for Navier Stokes and Lattice Boltzmann analysis methods. Special consideration will be given to performing the linear algebra algorithms under certain matrix types (banded, dense, diagonal, sparse, symmetric and triangular). Benchmarks are performed for all analyses with baseline CPU times being determined to find speed-up factors and measure computational capability of the GPU accelerated algorithms. The GPU implemented algorithms used in this work along with the optimization techniques performed are measured against preexisting work and test matrices available in the NIST Matrix Market. CFD analysis looked to strengthen the assessment of this work by providing a direct engineering application to analysis that would benefit from matrix optimization techniques and accelerated algorithms. Overall, this work desired to develop optimization for selected linear algebra and matrix computations performed with modern GPU architectures and CUDA developer which were applied directly to mathematical and engineering applications through CFD analysis

Consumo energético de métodos iterativos para sistemas dispersos en procesadores gráficos

La resolución de sistemas de ecuaciones lineales dispersos de gran dimensión es una de las operaciones más comunes en aplicaciones científicas y de ingeniería. El aumento de sus tamaños propicia el desarrollo de técnicas de Green Computing, que permiten diseñar aplicaciones conscientes de la energía, en las que la eficiencia energética es el objetivo prioritario. En este Tesis Doctoral se ha diseñado una metodología basada en “técnicas de fusionado de kernels CUDA” que reduce el número de kernels, y con ello, costes de lanzamiento y transferencias de información. Su uso, junto con la sincronización de las GPUs en modo blocking, permite reducir el consumo energético en sistemas de cómputo heterogéneo, CPU-GPU. Estas técnicas tienen especial interés en GPUs que soporten paralelismo dinámico. La aplicación de esta metodología en la resolución de sistemas de ecuaciones lineales dispersos muestra mejoras destacables en eficiencia energética, obteniendo un compromiso entre rendimiento y consumo energético