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

Performance analysis of a hardware accelerator of dependence management for taskbased dataflow programming models

Along with the popularity of multicore and manycore, task-based dataflow programming models obtain great attention for being able to extract high parallelism from applications without exposing the complexity to programmers. One of these pioneers is the OpenMP Superscalar (OmpSs). By implementing dynamic task dependence analysis, dataflow scheduling and out-of-order execution in runtime, OmpSs achieves high performance using coarse and medium granularity tasks. In theory, for the same application, the more parallel tasks can be exposed, the higher possible speedup can be achieved. Yet this factor is limited by task granularity, up to a point where the runtime overhead outweighs the performance increase and slows down the application. To overcome this handicap, Picos was proposed to support task-based dataflow programming models like OmpSs as a fast hardware accelerator for fine-grained task and dependence management, and a simulator was developed to perform design space exploration. This paper presents the very first functional hardware prototype inspired by Picos. An embedded system based on a Zynq 7000 All-Programmable SoC is developed to study its capabilities and possible bottlenecks. Initial scalability and hardware consumption studies of different Picos designs are performed to find the one with the highest performance and lowest hardware cost. A further thorough performance study is employed on both the prototype with the most balanced configuration and the OmpSs software-only alternative. Results show that our OmpSs runtime hardware support significantly outperforms the software-only implementation currently available in the runtime system for finegrained tasks.This work is supported by the Spanish Government through Programa Severo Ochoa (SEV-2015-0493), by the Spanish Ministry of Science and Technology through TIN2015-65316-P project, by the Generalitat de Catalunya (contracts 2014-SGR-1051 and 2014-SGR-1272) and by the European Research Council RoMoL Grant Agreement number 321253. We also thank the Xilinx University Program for its hardware and software donations.Peer ReviewedPostprint (published version

Architectural support for task dependence management with flexible software scheduling

The growing complexity of multi-core architectures has motivated a wide range of software mechanisms to improve the orchestration of parallel executions. Task parallelism has become a very attractive approach thanks to its programmability, portability and potential for optimizations. However, with the expected increase in core counts, finer-grained tasking will be required to exploit the available parallelism, which will increase the overheads introduced by the runtime system. This work presents Task Dependence Manager (TDM), a hardware/software co-designed mechanism to mitigate runtime system overheads. TDM introduces a hardware unit, denoted Dependence Management Unit (DMU), and minimal ISA extensions that allow the runtime system to offload costly dependence tracking operations to the DMU and to still perform task scheduling in software. With lower hardware cost, TDM outperforms hardware-based solutions and enhances the flexibility, adaptability and composability of the system. Results show that TDM improves performance by 12.3% and reduces EDP by 20.4% on average with respect to a software runtime system. Compared to a runtime system fully implemented in hardware, TDM achieves an average speedup of 4.2% with 7.3x less area requirements and significant EDP reductions. In addition, five different software schedulers are evaluated with TDM, illustrating its flexibility and performance gains.This work has been supported by the RoMoL ERC Advanced Grant (GA 321253), by the European HiPEAC Network of Excellence, by the Spanish Ministry of Science and Innovation (contracts TIN2015-65316-P, TIN2016-76635-C2-2-R and TIN2016-81840-REDT), by the Generalitat de Catalunya (contracts 2014-SGR-1051 and 2014-SGR-1272), and by the European Union’s Horizon 2020 research and innovation programme under grant agreement No 671697 and No. 671610. M. Moretó has been partially supported by the Ministry of Economy and Competitiveness under Juan de la Cierva postdoctoral fellowship number JCI-2012-15047.Peer ReviewedPostprint (author's final draft

A Review of Lightweight Thread Approaches for High Performance Computing

High-level, directive-based solutions are becoming the programming models (PMs) of the multi/many-core architectures. Several solutions relying on operating system (OS) threads perfectly work with a moderate number of cores. However, exascale systems will spawn hundreds of thousands of threads in order to exploit their massive parallel architectures and thus conventional OS threads are too heavy for that purpose. Several lightweight thread (LWT) libraries have recently appeared offering lighter mechanisms to tackle massive concurrency. In order to examine the suitability of LWTs in high-level runtimes, we develop a set of microbenchmarks consisting of commonly-found patterns in current parallel codes. Moreover, we study the semantics offered by some LWT libraries in order to expose the similarities between different LWT application programming interfaces. This study reveals that a reduced set of LWT functions can be sufficient to cover the common parallel code patterns andthat those LWT libraries perform better than OS threads-based solutions in cases where task and nested parallelism are becoming more popular with new architectures.The researchers from the Universitat Jaume I de Castelló were supported by project TIN2014-53495-R of the MINECO, the Generalitat Valenciana fellowship programme Vali+d 2015, and FEDER. This work was partially supported by the U.S. Dept. of Energy, Office of Science, Office of Advanced Scientific Computing Research (SC-21), under contract DEAC02-06CH11357. We gratefully acknowledge the computing resources provided and operated by the Joint Laboratory for System Evaluation (JLSE) at Argonne National Laboratory.Peer ReviewedPostprint (author's final draft

Programming MPSoC platforms: Road works ahead

This paper summarizes a special session on multicore/multi-processor system-on-chip (MPSoC) programming challenges. The current trend towards MPSoC platforms in most computing domains does not only mean a radical change in computer architecture. Even more important from a SW developer´s viewpoint, at the same time the classical sequential von Neumann programming model needs to be overcome. Efficient utilization of the MPSoC HW resources demands for radically new models and corresponding SW development tools, capable of exploiting the available parallelism and guaranteeing bug-free parallel SW. While several standards are established in the high-performance computing domain (e.g. OpenMP), it is clear that more innovations are required for successful\ud deployment of heterogeneous embedded MPSoC. On the other hand, at least for coming years, the freedom for disruptive programming technologies is limited by the huge amount of certified sequential code that demands for a more pragmatic, gradual tool and code replacement strategy