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

Teaching Parallel Programming Using Java

This paper presents an overview of the "Applied Parallel Computing" course taught to final year Software Engineering undergraduate students in Spring 2014 at NUST, Pakistan. The main objective of the course was to introduce practical parallel programming tools and techniques for shared and distributed memory concurrent systems. A unique aspect of the course was that Java was used as the principle programming language. The course was divided into three sections. The first section covered parallel programming techniques for shared memory systems that include multicore and Symmetric Multi-Processor (SMP) systems. In this section, Java threads was taught as a viable programming API for such systems. The second section was dedicated to parallel programming tools meant for distributed memory systems including clusters and network of computers. We used MPJ Express-a Java MPI library-for conducting programming assignments and lab work for this section. The third and the final section covered advanced topics including the MapReduce programming model using Hadoop and the General Purpose Computing on Graphics Processing Units (GPGPU).Comment: 8 Pages, 6 figures, MPJ Express, MPI Java, Teaching Parallel Programmin

A review of parallel computing for large-scale remote sensing image mosaicking

Interest in image mosaicking has been spurred by a wide variety of research and management needs. However, for large-scale applications, remote sensing image mosaicking usually requires significant computational capabilities. Several studies have attempted to apply parallel computing to improve image mosaicking algorithms and to speed up calculation process. The state of the art of this field has not yet been summarized, which is, however, essential for a better understanding and for further research of image mosaicking parallelism on a large scale. This paper provides a perspective on the current state of image mosaicking parallelization for large scale applications. We firstly introduce the motivation of image mosaicking parallel for large scale application, and analyze the difficulty and problem of parallel image mosaicking at large scale such as scheduling with huge number of dependent tasks, programming with multiple-step procedure, dealing with frequent I/O operation. Then we summarize the existing studies of parallel computing in image mosaicking for large scale applications with respect to problem decomposition and parallel strategy, parallel architecture, task schedule strategy and implementation of image mosaicking parallelization. Finally, the key problems and future potential research directions for image mosaicking are addressed