A hybrid framework of iterative MapReduce and MPI for molecular dynamics applications

Developing platforms for large scale data processing has been a great interest to scientists. Hadoop is a widely used computational platform which is a fault-tolerant distributed system for data storage due to HDFS (Hadoop Distributed File System) and performs fault-tolerant distributed data processing in parallel due to MapReduce framework. It is quite often that actual computations require multiple MapReduce cycles, which needs chained MapReduce jobs. However, Design by Hadoop is poor in addressing problems with iterative structures. In many iterative problems, some invariant data is required by every MapReduce cycle. The same data is uploaded to Hadoop file system in every MapReduce cycle, causing repeated data delivering and unnecessary time cost in transferring this data. In addition, although Hadoop can process data in parallel, it does not support MPI in computing. In any Map/Reduce task, the computation must be serial. This results in inefficient scientific computations wrapped in Map/Reduce tasks because the computation can not be distributed over a Hadoop cluster, especially a Hadoop cluster on a traditional high performance computing cluster. Computational technologies have been extensively investigated to be applied into many application domains. Since the presence of Hadoop, scientists have applied the MapReduce framework to biological sciences, chemistry, medical sciences, and other areas to efficiently process huge data sets. In our research, we proposed a hybrid framework of iterative MapReduce and MPI for molecular dynamics applications. We carried out molecular dynamics simulations with the implemented hybrid framework. We improved the capability and performance of Hadoop by adding a MPI module to Hadoop. The MPI module enables Hadoop to monitor and manage the resources of Hadoop cluster so that computations incurred in Map/Reduce tasks can be performed in a parallel manner. We also applied the local caching mechanism to avoid data delivery redundancy to make the computing more efficient. Our hybrid framework inherits features of Hadoop and improves computing efficiency of Hadoop. The targeting application domain of our research is molecular dynamics simulation. However, the potential use of our iterative MapReduce framework with MPI is broad. It can be used by any applications which contain single or multiple MapReduce iterations, invoke serial or parallel (MPI) computations in Map phase or Reduce phase of Hadoop

Distributed Computing in a Pandemic: A Review of Technologies Available for Tackling COVID-19

The current COVID-19 global pandemic caused by the SARS-CoV-2 betacoronavirus has resulted in over a million deaths and is having a grave socio-economic impact, hence there is an urgency to find solutions to key research challenges. Much of this COVID-19 research depends on distributed computing. In this article, I review distributed architectures -- various types of clusters, grids and clouds -- that can be leveraged to perform these tasks at scale, at high-throughput, with a high degree of parallelism, and which can also be used to work collaboratively. High-performance computing (HPC) clusters will be used to carry out much of this work. Several bigdata processing tasks used in reducing the spread of SARS-CoV-2 require high-throughput approaches, and a variety of tools, which Hadoop and Spark offer, even using commodity hardware. Extremely large-scale COVID-19 research has also utilised some of the world's fastest supercomputers, such as IBM's SUMMIT -- for ensemble docking high-throughput screening against SARS-CoV-2 targets for drug-repurposing, and high-throughput gene analysis -- and Sentinel, an XPE-Cray based system used to explore natural products. Grid computing has facilitated the formation of the world's first Exascale grid computer. This has accelerated COVID-19 research in molecular dynamics simulations of SARS-CoV-2 spike protein interactions through massively-parallel computation and was performed with over 1 million volunteer computing devices using the Folding@home platform. Grids and clouds both can also be used for international collaboration by enabling access to important datasets and providing services that allow researchers to focus on research rather than on time-consuming data-management tasks.Comment: 21 pages (15 excl. refs), 2 figures, 3 table

Distributed Computing in a Pandemic

The current COVID-19 global pandemic caused by the SARS-CoV-2 betacoronavirus has resulted in over a million deaths and is having a grave socio-economic impact, hence there is an urgency to find solutions to key research challenges. Much of this COVID-19 research depends on distributed computing. In this article, I review distributed architectures -- various types of clusters, grids and clouds -- that can be leveraged to perform these tasks at scale, at high-throughput, with a high degree of parallelism, and which can also be used to work collaboratively. High-performance computing (HPC) clusters will be used to carry out much of this work. Several bigdata processing tasks used in reducing the spread of SARS-CoV-2 require high-throughput approaches, and a variety of tools, which Hadoop and Spark offer, even using commodity hardware. Extremely large-scale COVID-19 research has also utilised some of the world's fastest supercomputers, such as IBM's SUMMIT -- for ensemble docking high-throughput screening against SARS-CoV-2 targets for drug-repurposing, and high-throughput gene analysis -- and Sentinel, an XPE-Cray based system used to explore natural products. Grid computing has facilitated the formation of the world's first Exascale grid computer. This has accelerated COVID-19 research in molecular dynamics simulations of SARS-CoV-2 spike protein interactions through massively-parallel computation and was performed with over 1 million volunteer computing devices using the Folding@home platform. Grids and clouds both can also be used for international collaboration by enabling access to important datasets and providing services that allow researchers to focus on research rather than on time-consuming data-management tasks

Towards Loosely-Coupled Programming on Petascale Systems

We have extended the Falkon lightweight task execution framework to make loosely coupled programming on petascale systems a practical and useful programming model. This work studies and measures the performance factors involved in applying this approach to enable the use of petascale systems by a broader user community, and with greater ease. Our work enables the execution of highly parallel computations composed of loosely coupled serial jobs with no modifications to the respective applications. This approach allows a new-and potentially far larger-class of applications to leverage petascale systems, such as the IBM Blue Gene/P supercomputer. We present the challenges of I/O performance encountered in making this model practical, and show results using both microbenchmarks and real applications from two domains: economic energy modeling and molecular dynamics. Our benchmarks show that we can scale up to 160K processor-cores with high efficiency, and can achieve sustained execution rates of thousands of tasks per second.Comment: IEEE/ACM International Conference for High Performance Computing, Networking, Storage and Analysis (SuperComputing/SC) 200

Survey and Analysis of Production Distributed Computing Infrastructures

This report has two objectives. First, we describe a set of the production distributed infrastructures currently available, so that the reader has a basic understanding of them. This includes explaining why each infrastructure was created and made available and how it has succeeded and failed. The set is not complete, but we believe it is representative. Second, we describe the infrastructures in terms of their use, which is a combination of how they were designed to be used and how users have found ways to use them. Applications are often designed and created with specific infrastructures in mind, with both an appreciation of the existing capabilities provided by those infrastructures and an anticipation of their future capabilities. Here, the infrastructures we discuss were often designed and created with specific applications in mind, or at least specific types of applications. The reader should understand how the interplay between the infrastructure providers and the users leads to such usages, which we call usage modalities. These usage modalities are really abstractions that exist between the infrastructures and the applications; they influence the infrastructures by representing the applications, and they influence the ap- plications by representing the infrastructures

Optimizing the MapReduce Framework on Intel Xeon Phi Coprocessor

With the ease-of-programming, flexibility and yet efficiency, MapReduce has become one of the most popular frameworks for building big-data applications. MapReduce was originally designed for distributed-computing, and has been extended to various architectures, e,g, multi-core CPUs, GPUs and FPGAs. In this work, we focus on optimizing the MapReduce framework on Xeon Phi, which is the latest product released by Intel based on the Many Integrated Core Architecture. To the best of our knowledge, this is the first work to optimize the MapReduce framework on the Xeon Phi. In our work, we utilize advanced features of the Xeon Phi to achieve high performance. In order to take advantage of the SIMD vector processing units, we propose a vectorization friendly technique for the map phase to assist the auto-vectorization as well as develop SIMD hash computation algorithms. Furthermore, we utilize MIMD hyper-threading to pipeline the map and reduce to improve the resource utilization. We also eliminate multiple local arrays but use low cost atomic operations on the global array for some applications, which can improve the thread scalability and data locality due to the coherent L2 caches. Finally, for a given application, our framework can either automatically detect suitable techniques to apply or provide guideline for users at compilation time. We conduct comprehensive experiments to benchmark the Xeon Phi and compare our optimized MapReduce framework with a state-of-the-art multi-core based MapReduce framework (Phoenix++). By evaluating six real-world applications, the experimental results show that our optimized framework is 1.2X to 38X faster than Phoenix++ for various applications on the Xeon Phi