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

ASCR/HEP Exascale Requirements Review Report

This draft report summarizes and details the findings, results, and recommendations derived from the ASCR/HEP Exascale Requirements Review meeting held in June, 2015. The main conclusions are as follows. 1) Larger, more capable computing and data facilities are needed to support HEP science goals in all three frontiers: Energy, Intensity, and Cosmic. The expected scale of the demand at the 2025 timescale is at least two orders of magnitude -- and in some cases greater -- than that available currently. 2) The growth rate of data produced by simulations is overwhelming the current ability, of both facilities and researchers, to store and analyze it. Additional resources and new techniques for data analysis are urgently needed. 3) Data rates and volumes from HEP experimental facilities are also straining the ability to store and analyze large and complex data volumes. Appropriately configured leadership-class facilities can play a transformational role in enabling scientific discovery from these datasets. 4) A close integration of HPC simulation and data analysis will aid greatly in interpreting results from HEP experiments. Such an integration will minimize data movement and facilitate interdependent workflows. 5) Long-range planning between HEP and ASCR will be required to meet HEP's research needs. To best use ASCR HPC resources the experimental HEP program needs a) an established long-term plan for access to ASCR computational and data resources, b) an ability to map workflows onto HPC resources, c) the ability for ASCR facilities to accommodate workflows run by collaborations that can have thousands of individual members, d) to transition codes to the next-generation HPC platforms that will be available at ASCR facilities, e) to build up and train a workforce capable of developing and using simulations and analysis to support HEP scientific research on next-generation systems.Comment: 77 pages, 13 Figures; draft report, subject to further revisio

Exascale machines require new programming paradigms and runtimes

Extreme scale parallel computing systems will have tens of thousands of optionally accelerator-equiped nodes with hundreds of cores each, as well as deep memory hierarchies and complex interconnect topologies. Such Exascale systems will provide hardware parallelism at multiple levels and will be energy constrained. Their extreme scale and the rapidly deteriorating reliablity of their hardware components means that Exascale systems will exhibit low mean-time-between-failure values. Furthermore, existing programming models already require heroic programming and optimisation efforts to achieve high efficiency on current supercomputers. Invariably, these efforts are platform-specific and non-portable. In this paper we will explore the shortcomings of existing programming models and runtime systems for large scale computing systems. We then propose and discuss important features of programming paradigms and runtime system to deal with large scale computing systems with a special focus on data-intensive applications and resilience. Finally, we also discuss code sustainability issues and propose several software metrics that are of paramount importance for code development for large scale computing systems

Roadmap on Electronic Structure Codes in the Exascale Era

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing.Comment: Submitted as a roadmap article to Modelling and Simulation in Materials Science and Engineering; Address any correspondence to Vikram Gavini ([email protected]) and Danny Perez ([email protected]

Roadmap on Electronic Structure Codes in the Exascale Era

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing

Toward High-Performance Computing and Big Data Analytics Convergence: The Case of Spark-DIY

Convergence between high-performance computing (HPC) and big data analytics (BDA) is currently an established research area that has spawned new opportunities for unifying the platform layer and data abstractions in these ecosystems. This work presents an architectural model that enables the interoperability of established BDA and HPC execution models, reflecting the key design features that interest both the HPC and BDA communities, and including an abstract data collection and operational model that generates a unified interface for hybrid applications. This architecture can be implemented in different ways depending on the process- and data-centric platforms of choice and the mechanisms put in place to effectively meet the requirements of the architecture. The Spark-DIY platform is introduced in the paper as a prototype implementation of the architecture proposed. It preserves the interfaces and execution environment of the popular BDA platform Apache Spark, making it compatible with any Spark-based application and tool, while providing efficient communication and kernel execution via DIY, a powerful communication pattern library built on top of MPI. Later, Spark-DIY is analyzed in terms of performance by building a representative use case from the hydrogeology domain, EnKF-HGS. This application is a clear example of how current HPC simulations are evolving toward hybrid HPC-BDA applications, integrating HPC simulations within a BDA environment.This work was supported in part by the Spanish Ministry of Economy, Industry and Competitiveness under Grant TIN2016-79637-P(toward Unification of HPC and Big Data Paradigms), in part by the Spanish Ministry of Education under Grant FPU15/00422 TrainingProgram for Academic and Teaching Staff Grant, in part by the Advanced Scientific Computing Research, Office of Science, U.S.Department of Energy, under Contract DE-AC02-06CH11357, and in part by the DOE with under Agreement DE-DC000122495,Program Manager Laura Biven