Simulating the weak death of the neutron in a femtoscale universe with near-Exascale computing

The fundamental particle theory called Quantum Chromodynamics (QCD) dictates everything about protons and neutrons, from their intrinsic properties to interactions that bind them into atomic nuclei. Quantities that cannot be fully resolved through experiment, such as the neutron lifetime (whose precise value is important for the existence of light-atomic elements that make the sun shine and life possible), may be understood through numerical solutions to QCD. We directly solve QCD using Lattice Gauge Theory and calculate nuclear observables such as neutron lifetime. We have developed an improved algorithm that exponentially decreases the time-to solution and applied it on the new CORAL supercomputers, Sierra and Summit. We use run-time autotuning to distribute GPU resources, achieving 20% performance at low node count. We also developed optimal application mapping through a job manager, which allows CPU and GPU jobs to be interleaved, yielding 15% of peak performance when deployed across large fractions of CORAL.Comment: 2018 Gordon Bell Finalist: 9 pages, 9 figures; v2: fixed 2 typos and appended acknowledgement

BioEM: GPU-accelerated computing of Bayesian inference of electron microscopy images

In cryo-electron microscopy (EM), molecular structures are determined from large numbers of projection images of individual particles. To harness the full power of this single-molecule information, we use the Bayesian inference of EM (BioEM) formalism. By ranking structural models using posterior probabilities calculated for individual images, BioEM in principle addresses the challenge of working with highly dynamic or heterogeneous systems not easily handled in traditional EM reconstruction. However, the calculation of these posteriors for large numbers of particles and models is computationally demanding. Here we present highly parallelized, GPU-accelerated computer software that performs this task efficiently. Our flexible formulation employs CUDA, OpenMP, and MPI parallelization combined with both CPU and GPU computing. The resulting BioEM software scales nearly ideally both on pure CPU and on CPU+GPU architectures, thus enabling Bayesian analysis of tens of thousands of images in a reasonable time. The general mathematical framework and robust algorithms are not limited to cryo-electron microscopy but can be generalized for electron tomography and other imaging experiments

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

Heterogeneous parallel virtual machine: A portable program representation and compiler for performance and energy optimizations on heterogeneous parallel systems

Programming heterogeneous parallel systems, such as the SoCs (System-on-Chip) on mobile and edge devices is extremely difficult; the diverse parallel hardware they contain exposes vastly different hardware instruction sets, parallelism models and memory systems. Moreover, a wide range of diverse hardware and software approximation techniques are available for applications targeting heterogeneous SoCs, further exacerbating the programmability challenges. In this thesis, we alleviate the programmability challenges of such systems using flexible compiler intermediate representation solutions, in order to benefit from the performance and superior energy efficiency of heterogeneous systems. First, we develop Heterogeneous Parallel Virtual Machine (HPVM), a parallel program representation for heterogeneous systems, designed to enable functional and performance portability across popular parallel hardware. HPVM is based on a hierarchical dataflow graph with side effects. HPVM successfully supports three important capabilities for programming heterogeneous systems: a compiler intermediate representation (IR), a virtual instruction set (ISA), and a basis for runtime scheduling. We use the HPVM representation to implement an HPVM prototype, defining the HPVM IR as an extension of the Low Level Virtual Machine (LLVM) IR. Our results show comparable performance with optimized OpenCL kernels for the target hardware from a single HPVM representation using translators from HPVM virtual ISA to native code, IR optimizations operating directly on the HPVM representation, and the capability for supporting flexible runtime scheduling schemes from a single HPVM representation. We extend HPVM to ApproxHPVM, introducing hardware-independent approximation metrics in the IR to enable maintaining accuracy information at the IR level and mapping of application-level end-to-end quality metrics to system level "knobs". The approximation metrics quantify the acceptable accuracy loss for individual computations. Application programmers only need to specify high-level, and end-to-end, quality metrics, instead of detailed parameters for individual approximation methods. The ApproxHPVM system then automatically tunes the accuracy requirements of individual computations and maps them to approximate hardware when possible. ApproxHPVM results show significant performance and energy improvements for popular deep learning benchmarks. Finally, we extend to ApproxHPVM to ApproxTuner, a compiler and runtime system for approximation. ApproxTuner extends ApproxHPVM with a wide range of hardware and software approximation techniques. It uses a three step approximation tuning strategy, a combination of development-time, install-time, and dynamic tuning. Our strategy ensures software portability, even though approximations have highly hardware-dependent performance, and enables efficient dynamic approximation tuning despite the expensive offline steps. ApproxTuner results show significant performance and energy improvements across 7 Deep Neural Networks and 3 image processing benchmarks, and ensures that high-level end-to-end quality specifications are satisfied during adaptive approximation tuning