Heterogeneous computing architecture for fast detection of SNP-SNP interactions

The extent of data in a typical genome-wide association study (GWAS) poses considerable computational challenges to software tools for gene-gene interaction discovery. Exhaustive evaluation of all interactions among hundreds of thousands to millions of single nucleotide polymorphisms (SNPs) may require weeks or even months of computation. Massively parallel hardware within a modern Graphic Processing Unit (GPU) and Many Integrated Core (MIC) coprocessors can shorten the run time considerably. While the utility of GPU-based implementations in bioinformatics has been well studied, MIC architecture has been introduced only recently and may provide a number of comparative advantages that have yet to be explored and tested. We have developed a heterogeneous, GPU and Intel MIC-accelerated software module for SNP-SNP interaction discovery to replace the previously single-threaded computational core in the interactive web-based data exploration program SNPsyn. We report on differences between these two modern massively parallel architectures and their software environments. Their utility resulted in an order of magnitude shorter execution times when compared to the single-threaded CPU implementation. GPU implementation on a single Nvidia Tesla K20 runs twice as fast as that for the MIC architecture-based Xeon Phi P5110 coprocessor, but also requires considerably more programming effort. General purpose GPUs are a mature platform with large amounts of computing power capable of tackling inherently parallel problems, but can prove demanding for the programmer. On the other hand the new MIC architecture, albeit lacking in performance reduces the programming effort and makes it up with a more general architecture suitable for a wider range of problems

AMADA-Analysis of Multidimensional Astronomical Datasets

We present AMADA, an interactive web application to analyse multidimensional datasets. The user uploads a simple ASCII file and AMADA performs a number of exploratory analysis together with contemporary visualizations diagnostics. The package performs a hierarchical clustering in the parameter space, and the user can choose among linear, monotonic or non-linear correlation analysis. AMADA provides a number of clustering visualization diagnostics such as heatmaps, dendrograms, chord diagrams, and graphs. In addition, AMADA has the option to run a standard or robust principal components analysis, displaying the results as polar bar plots. The code is written in R and the web interface was created using the Shiny framework. AMADA source-code is freely available at https://goo.gl/KeSPue, and the shiny-app at http://goo.gl/UTnU7I.Comment: Accepted for publication in Astronomy & Computin

Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS

GROMACS is a widely used package for biomolecular simulation, and over the last two decades it has evolved from small-scale efficiency to advanced heterogeneous acceleration and multi-level parallelism targeting some of the largest supercomputers in the world. Here, we describe some of the ways we have been able to realize this through the use of parallelization on all levels, combined with a constant focus on absolute performance. Release 4.6 of GROMACS uses SIMD acceleration on a wide range of architectures, GPU offloading acceleration, and both OpenMP and MPI parallelism within and between nodes, respectively. The recent work on acceleration made it necessary to revisit the fundamental algorithms of molecular simulation, including the concept of neighborsearching, and we discuss the present and future challenges we see for exascale simulation - in particular a very fine-grained task parallelism. We also discuss the software management, code peer review and continuous integration testing required for a project of this complexity.Comment: EASC 2014 conference proceedin

RACS: Rapid Analysis of ChIP-Seq data for contig based genomes

Background: Chromatin immunoprecipitation coupled to next generation sequencing (ChIP-Seq) is a widely used technique to investigate the function of chromatin-related proteins in a genome-wide manner. ChIP-Seq generates large quantities of data which can be difficult to process and analyse, particularly for organisms with contig based genomes. Contig-based genomes often have poor annotations for cis-elements, for example enhancers, that are important for gene expression. Poorly annotated genomes make a comprehensive analysis of ChIP-Seq data difficult and as such standardized analysis pipelines are lacking. Methods: We report a computational pipeline that utilizes traditional High-Performance Computing techniques and open source tools for processing and analysing data obtained from ChIP-Seq. We applied our computational pipeline "Rapid Analysis of ChIP-Seq data" (RACS) to ChIP-Seq data that was generated in the model organism Tetrahymena thermophila, an example of an organism with a genome that is available in contigs. Results: To test the performance and efficiency of RACs, we performed control ChIP-Seq experiments allowing us to rapidly eliminate false positives when analyzing our previously published data set. Our pipeline segregates the found read accumulations between genic and intergenic regions and is highly efficient for rapid downstream analyses. Conclusions: Altogether, the computational pipeline presented in this report is an efficient and highly reliable tool to analyze genome-wide ChIP-Seq data generated in model organisms with contig-based genomes. RACS is an open source computational pipeline available to download from: https://bitbucket.org/mjponce/racs --or-- https://gitrepos.scinet.utoronto.ca/public/?a=summary&p=RACSComment: Submitted to BMC Bioinformatics. Computational pipeline available at https://bitbucket.org/mjponce/rac

HSP-Wrap: The Design and Evaluation of Reusable Parallelism for a Subclass of Data-Intensive Applications

There is an increasing gap between the rate at which data is generated by scientific and non-scientific fields and the rate at which data can be processed by available computing resources. In this paper, we introduce the fields of Bioinformatics and Cheminformatics; two fields where big data has become a problem due to continuing advances in the technologies that drives these fields: such as gene sequencing and small ligand exploration. We introduce high performance computing as a means to process this growing base of data in order to facilitate knowledge discovery. We enumerate goals of the project including reusability, efficiency, reliability, and scalability. We then describe the implementation of a software scheduler which aims to improve input and output performance of a targeted collection of informatics tools, as well as the profiling and optimization needed to tune the software. We evaluate the performance of the software with a scalability study of the Bioinformatics tools BLAST, HMMER, and MUSCLE; as well as the Cheminformatics tool DOCK6

Energy-efficiency evaluation of Intel KNL for HPC workloads

Energy consumption is increasingly becoming a limiting factor to the design of faster large-scale parallel systems, and development of energy-efficient and energy-aware applications is today a relevant issue for HPC code-developer communities. In this work we focus on energy performance of the Knights Landing (KNL) Xeon Phi, the latest many-core architecture processor introduced by Intel into the HPC market. We take into account the 64-core Xeon Phi 7230, and analyze its energy performance using both the on-chip MCDRAM and the regular DDR4 system memory as main storage for the application data-domain. As a benchmark application we use a Lattice Boltzmann code heavily optimized for this architecture and implemented using different memory data layouts to store its lattice. We assessthen the energy consumption using different memory data-layouts, kind of memory (DDR4 or MCDRAM) and number of threads per core

On the acceleration of wavefront applications using distributed many-core architectures

In this paper we investigate the use of distributed graphics processing unit (GPU)-based architectures to accelerate pipelined wavefront applications—a ubiquitous class of parallel algorithms used for the solution of a number of scientific and engineering applications. Specifically, we employ a recently developed port of the LU solver (from the NAS Parallel Benchmark suite) to investigate the performance of these algorithms on high-performance computing solutions from NVIDIA (Tesla C1060 and C2050) as well as on traditional clusters (AMD/InfiniBand and IBM BlueGene/P). Benchmark results are presented for problem classes A to C and a recently developed performance model is used to provide projections for problem classes D and E, the latter of which represents a billion-cell problem. Our results demonstrate that while the theoretical performance of GPU solutions will far exceed those of many traditional technologies, the sustained application performance is currently comparable for scientific wavefront applications. Finally, a breakdown of the GPU solution is conducted, exposing PCIe overheads and decomposition constraints. A new k-blocking strategy is proposed to improve the future performance of this class of algorithm on GPU-based architectures