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

Programming MPSoC platforms: Road works ahead

This paper summarizes a special session on multicore/multi-processor system-on-chip (MPSoC) programming challenges. The current trend towards MPSoC platforms in most computing domains does not only mean a radical change in computer architecture. Even more important from a SW developer´s viewpoint, at the same time the classical sequential von Neumann programming model needs to be overcome. Efficient utilization of the MPSoC HW resources demands for radically new models and corresponding SW development tools, capable of exploiting the available parallelism and guaranteeing bug-free parallel SW. While several standards are established in the high-performance computing domain (e.g. OpenMP), it is clear that more innovations are required for successful\ud deployment of heterogeneous embedded MPSoC. On the other hand, at least for coming years, the freedom for disruptive programming technologies is limited by the huge amount of certified sequential code that demands for a more pragmatic, gradual tool and code replacement strategy

Performance Analysis and Optimization of Sparse Matrix-Vector Multiplication on Modern Multi- and Many-Core Processors

This paper presents a low-overhead optimizer for the ubiquitous sparse matrix-vector multiplication (SpMV) kernel. Architectural diversity among different processors together with structural diversity among different sparse matrices lead to bottleneck diversity. This justifies an SpMV optimizer that is both matrix- and architecture-adaptive through runtime specialization. To this direction, we present an approach that first identifies the performance bottlenecks of SpMV for a given sparse matrix on the target platform either through profiling or by matrix property inspection, and then selects suitable optimizations to tackle those bottlenecks. Our optimization pool is based on the widely used Compressed Sparse Row (CSR) sparse matrix storage format and has low preprocessing overheads, making our overall approach practical even in cases where fast decision making and optimization setup is required. We evaluate our optimizer on three x86-based computing platforms and demonstrate that it is able to distinguish and appropriately optimize SpMV for the majority of matrices in a representative test suite, leading to significant speedups over the CSR and Inspector-Executor CSR SpMV kernels available in the latest release of the Intel MKL library.Comment: 10 pages, 7 figures, ICPP 201

ASCR/HEP Exascale Requirements Review Report

This draft report summarizes and details the findings, results, and recommendations derived from the ASCR/HEP Exascale Requirements Review meeting held in June, 2015. The main conclusions are as follows. 1) Larger, more capable computing and data facilities are needed to support HEP science goals in all three frontiers: Energy, Intensity, and Cosmic. The expected scale of the demand at the 2025 timescale is at least two orders of magnitude -- and in some cases greater -- than that available currently. 2) The growth rate of data produced by simulations is overwhelming the current ability, of both facilities and researchers, to store and analyze it. Additional resources and new techniques for data analysis are urgently needed. 3) Data rates and volumes from HEP experimental facilities are also straining the ability to store and analyze large and complex data volumes. Appropriately configured leadership-class facilities can play a transformational role in enabling scientific discovery from these datasets. 4) A close integration of HPC simulation and data analysis will aid greatly in interpreting results from HEP experiments. Such an integration will minimize data movement and facilitate interdependent workflows. 5) Long-range planning between HEP and ASCR will be required to meet HEP's research needs. To best use ASCR HPC resources the experimental HEP program needs a) an established long-term plan for access to ASCR computational and data resources, b) an ability to map workflows onto HPC resources, c) the ability for ASCR facilities to accommodate workflows run by collaborations that can have thousands of individual members, d) to transition codes to the next-generation HPC platforms that will be available at ASCR facilities, e) to build up and train a workforce capable of developing and using simulations and analysis to support HEP scientific research on next-generation systems.Comment: 77 pages, 13 Figures; draft report, subject to further revisio

Speculative Segmented Sum for Sparse Matrix-Vector Multiplication on Heterogeneous Processors

Sparse matrix-vector multiplication (SpMV) is a central building block for scientific software and graph applications. Recently, heterogeneous processors composed of different types of cores attracted much attention because of their flexible core configuration and high energy efficiency. In this paper, we propose a compressed sparse row (CSR) format based SpMV algorithm utilizing both types of cores in a CPU-GPU heterogeneous processor. We first speculatively execute segmented sum operations on the GPU part of a heterogeneous processor and generate a possibly incorrect results. Then the CPU part of the same chip is triggered to re-arrange the predicted partial sums for a correct resulting vector. On three heterogeneous processors from Intel, AMD and nVidia, using 20 sparse matrices as a benchmark suite, the experimental results show that our method obtains significant performance improvement over the best existing CSR-based SpMV algorithms. The source code of this work is downloadable at https://github.com/bhSPARSE/Benchmark_SpMV_using_CSRComment: 22 pages, 8 figures, Published at Parallel Computing (PARCO

Power efficient job scheduling by predicting the impact of processor manufacturing variability

Modern CPUs suffer from performance and power consumption variability due to the manufacturing process. As a result, systems that do not consider such variability caused by manufacturing issues lead to performance degradations and wasted power. In order to avoid such negative impact, users and system administrators must actively counteract any manufacturing variability. In this work we show that parallel systems benefit from taking into account the consequences of manufacturing variability when making scheduling decisions at the job scheduler level. We also show that it is possible to predict the impact of this variability on specific applications by using variability-aware power prediction models. Based on these power models, we propose two job scheduling policies that consider the effects of manufacturing variability for each application and that ensure that power consumption stays under a system-wide power budget. We evaluate our policies under different power budgets and traffic scenarios, consisting of both single- and multi-node parallel applications, utilizing up to 4096 cores in total. We demonstrate that they decrease job turnaround time, compared to contemporary scheduling policies used on production clusters, up to 31% while saving up to 5.5% energy.Postprint (author's final draft