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

Cloud computing resource scheduling and a survey of its evolutionary approaches

A disruptive technology fundamentally transforming the way that computing services are delivered, cloud computing offers information and communication technology users a new dimension of convenience of resources, as services via the Internet. Because cloud provides a finite pool of virtualized on-demand resources, optimally scheduling them has become an essential and rewarding topic, where a trend of using Evolutionary Computation (EC) algorithms is emerging rapidly. Through analyzing the cloud computing architecture, this survey first presents taxonomy at two levels of scheduling cloud resources. It then paints a landscape of the scheduling problem and solutions. According to the taxonomy, a comprehensive survey of state-of-the-art approaches is presented systematically. Looking forward, challenges and potential future research directions are investigated and invited, including real-time scheduling, adaptive dynamic scheduling, large-scale scheduling, multiobjective scheduling, and distributed and parallel scheduling. At the dawn of Industry 4.0, cloud computing scheduling for cyber-physical integration with the presence of big data is also discussed. Research in this area is only in its infancy, but with the rapid fusion of information and data technology, more exciting and agenda-setting topics are likely to emerge on the horizon

SKIRT: hybrid parallelization of radiative transfer simulations

We describe the design, implementation and performance of the new hybrid parallelization scheme in our Monte Carlo radiative transfer code SKIRT, which has been used extensively for modeling the continuum radiation of dusty astrophysical systems including late-type galaxies and dusty tori. The hybrid scheme combines distributed memory parallelization, using the standard Message Passing Interface (MPI) to communicate between processes, and shared memory parallelization, providing multiple execution threads within each process to avoid duplication of data structures. The synchronization between multiple threads is accomplished through atomic operations without high-level locking (also called lock-free programming). This improves the scaling behavior of the code and substantially simplifies the implementation of the hybrid scheme. The result is an extremely flexible solution that adjusts to the number of available nodes, processors and memory, and consequently performs well on a wide variety of computing architectures.Comment: 21 pages, 20 figure

High performance computing of explicit schemes for electrofusion jointing process based on message-passing paradigm

The research focused on heterogeneous cluster workstations comprising of a number of CPUs in single and shared architecture platform. The problem statements under consideration involved one dimensional parabolic equations. The thermal process of electrofusion jointing was also discussed. Numerical schemes of explicit type such as AGE, Brian, and Charlies Methods were employed. The parallelization of these methods were based on the domain decomposition technique. Some parallel performance measurement for these methods were also addressed. Temperature profile of the one dimensional radial model of the electrofusion process were also given

Research and Education in Computational Science and Engineering

Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and educate the scientific and engineering workforce. Informed by centuries of theory and experiment, CSE performs computational experiments to answer questions that neither theory nor experiment alone is equipped to answer. CSE provides scientists and engineers of all persuasions with algorithmic inventions and software systems that transcend disciplines and scales. Carried on a wave of digital technology, CSE brings the power of parallelism to bear on troves of data. Mathematics-based advanced computing has become a prevalent means of discovery and innovation in essentially all areas of science, engineering, technology, and society; and the CSE community is at the core of this transformation. However, a combination of disruptive developments---including the architectural complexity of extreme-scale computing, the data revolution that engulfs the planet, and the specialization required to follow the applications to new frontiers---is redefining the scope and reach of the CSE endeavor. This report describes the rapid expansion of CSE and the challenges to sustaining its bold advances. The report also presents strategies and directions for CSE research and education for the next decade.Comment: Major revision, to appear in SIAM Revie