Detecting sequence homology between protein sequences is a fundamental problem in computational molecular biology, with a pervasive application in nearly all analyses that aim to structurally and functionally characterize protein molecules. While detecting the homology between two protein sequences is relatively inexpensive, detecting pairwise homology for a large number of protein sequences can become computationally prohibitive for modern inputs, often requiring millions of CPU hours. Yet, there is currently no robust support to parallelize this kernel. In this paper, we identify the key characteristics that make this problem particularly hard to parallelize, and then propose a new parallel algorithm that is suited for detecting homology on large data sets using distributed memory parallel computers. Our method, called pGraph, is a novel hybrid between the hierarchical multiple-master/worker model and producer-consumer model, and is designed to break the irregularities imposed by alignment computation and work generation. Experimental results show that pGraph achieves linear scaling on a 2,048 processor distributed memory cluster for a wide range of inputs ranging from as small as 20,000 sequences to 2,560,000 sequences. In addition to demonstrating strong scaling, we present an extensive report on the performance of the various system components and related parametric studies.

Protein sequence homology detection is a fundamental problem in computational molecular biology, with a pervasive application in nearly all analyses that aim to structurally and functionally characterize protein molecules. While detecting homology between two protein sequences is computationally inexpensive, detecting pairwise homology at a large-scale becomes prohibitive, requiring millions of CPU hours. Yet, there is currently no efficient method available to parallelize this kernel. In this paper, we present the key characteristics that make this problem particularly hard to parallelize, and then propose a new parallel algorithm that is suited for large-scale protein sequence data. Our method, called pGraph, is designed using a hierarchical multiple-master multiple-worker model, where the processor space is partitioned into subgroups and the hierarchy helps in ensuring the workload is load balanced fashion despite the inherent irregularity that may originate in the input. Experimental evaluation demonstrates that our method scales linearly on all input sizes tested (up to 640K sequences) on a 1,024 node supercomputer. In addition to demonstrating strong scaling, we present an extensive study of the various components of the system and related parametric studies.

Metagenomics is the study of environmental microbial communities using state-of-the-art genomic tools. Recent advancements in high-throughput technologies have enabled the accumulation of large volumes of metagenomic data that was until a couple of years back was deemed impractical for generation. A primary bottleneck, however, is in the lack of scalable algorithms and open source software for large-scale data processing. In this paper, we present the design and implementation of a novel parallel approach to identify protein families from large-scale metagenomic data. Given a set of peptide sequences we reduce the problem to one of detecting arbitrarily-sized dense subgraphs from bipartite graphs. Our approach efficiently parallelizes this task on a distributed memory machine through a combination of divide-and-conquer and combinatorial pattern matching heuristic techniques. We present performance and quality results of extensively testing our implementation on 160 K randomly sampled sequences from the CAMERA environmental sequence database using 512 nodes of a BlueGene/L supercomputer.