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

05101 Abstracts Collection -- Scheduling for Parallel Architectures: Theory, Applications, Challenges

From 06.03.05 to 11.03.05, the Dagstuhl Seminar 05101 ``Scheduling for Parallel Architectures: Theory, Applications, Challenges\u27\u27 was held in the International Conference and Research Center (IBFI), Schloss Dagstuhl. During the seminar, several participants presented their current research, and ongoing work and open problems were discussed. Abstracts of the presentations given during the seminar as well as abstracts of seminar results and ideas are put together in this paper. The first section describes the seminar topics and goals in general

Designing a scalable dynamic load -balancing algorithm for pipelined single program multiple data applications on a non-dedicated heterogeneous network of workstations

Dynamic load balancing strategies have been shown to be the most critical part of an efficient implementation of various applications on large distributed computing systems. The need for dynamic load balancing strategies increases when the underlying hardware is a non-dedicated heterogeneous network of workstations (HNOW). This research focuses on the single program multiple data (SPMD) programming model as it has been extensively used in parallel programming for its simplicity and scalability in terms of computational power and memory size.;This dissertation formally defines and addresses the problem of designing a scalable dynamic load-balancing algorithm for pipelined SPMD applications on non-dedicated HNOW. During this process, the HNOW parameters, SPMD application characteristics, and load-balancing performance parameters are identified.;The dissertation presents a taxonomy that categorizes general load balancing algorithms and a methodology that facilitates creating new algorithms that can harness the HNOW computing power and still preserve the scalability of the SPMD application.;The dissertation devises a new algorithm, DLAH (Dynamic Load-balancing Algorithm for HNOW). DLAH is based on a modified diffusion technique, which incorporates the HNOW parameters. Analytical performance bound for the worst-case scenario of the diffusion technique has been derived.;The dissertation develops and utilizes an HNOW simulation model to conduct extensive simulations. These simulations were used to validate DLAH and compare its performance to related dynamic algorithms. The simulations results show that DLAH algorithm is scalable and performs well for both homogeneous and heterogeneous networks. Detailed sensitivity analysis was conducted to study the effects of key parameters on performance

Dynamic load balancing of parallel road traffic simulation

The objective of this research was to investigate, develop and evaluate dynamic load-balancing strategies for parallel execution of microscopic road traffic simulations. Urban road traffic simulation presents irregular, and dynamically varying distributed computational load for a parallel processor system. The dynamic nature of road traffic simulation systems lead to uneven load distribution during simulation, even for a system that starts off with even load distributions. Load balancing is a potential way of achieving improved performance by reallocating work from highly loaded processors to lightly loaded processors leading to a reduction in the overall computational time. In dynamic load balancing, workloads are adjusted continually or periodically throughout the computation. In this thesis load balancing strategies were evaluated and some load balancing policies developed. A load index and a profitability determination algorithms were developed. These were used to enhance two load balancing algorithms. One of the algorithms exhibits local communications and distributed load evaluation between the neighbour partitions (diffusion algorithm) and the other algorithm exhibits both local and global communications while the decision making is centralized (MaS algorithm). The enhanced algorithms were implemented and synthesized with a research parallel traffic simulation. The performance of the research parallel traffic simulator, optimized with the two modified dynamic load balancing strategies were studied

Scalable Applications on Heterogeneous System Architectures: A Systematic Performance Analysis Framework

The efficient parallel execution of scientific applications is a key challenge in high-performance computing (HPC). With growing parallelism and heterogeneity of compute resources as well as increasingly complex software, performance analysis has become an indispensable tool in the development and optimization of parallel programs. This thesis presents a framework for systematic performance analysis of scalable, heterogeneous applications. Based on event traces, it automatically detects the critical path and inefficiencies that result in waiting or idle time, e.g. due to load imbalances between parallel execution streams. As a prerequisite for the analysis of heterogeneous programs, this thesis specifies inefficiency patterns for computation offloading. Furthermore, an essential contribution was made to the development of tool interfaces for OpenACC and OpenMP, which enable a portable data acquisition and a subsequent analysis for programs with offload directives. At present, these interfaces are already part of the latest OpenACC and OpenMP API specification. The aforementioned work, existing preliminary work, and established analysis methods are combined into a generic analysis process, which can be applied across programming models. Based on the detection of wait or idle states, which can propagate over several levels of parallelism, the analysis identifies wasted computing resources and their root cause as well as the critical-path share for each program region. Thus, it determines the influence of program regions on the load balancing between execution streams and the program runtime. The analysis results include a summary of the detected inefficiency patterns and a program trace, enhanced with information about wait states, their cause, and the critical path. In addition, a ranking, based on the amount of waiting time a program region caused on the critical path, highlights program regions that are relevant for program optimization. The scalability of the proposed performance analysis and its implementation is demonstrated using High-Performance Linpack (HPL), while the analysis results are validated with synthetic programs. A scientific application that uses MPI, OpenMP, and CUDA simultaneously is investigated in order to show the applicability of the analysis

Easing parallel programming on heterogeneous systems

El modo más frecuente de resolver aplicaciones de HPC (High performance Computing) en tiempos de ejecución razonables y de una forma escalable es mediante el uso de sistemas de cómputo paralelo. La tendencia actual en los sistemas de HPC es la inclusión en la misma máquina de ejecución de varios dispositivos de cómputo, de diferente tipo y arquitectura. Sin embargo, su uso impone al programador retos específicos. Un programador debe ser experto en las herramientas y abstracciones existentes para memoria distribuida, los modelos de programación para sistemas de memoria compartida, y los modelos de programación específicos para para cada tipo de co-procesador, con el fin de crear programas híbridos que puedan explotar eficientemente todas las capacidades de la máquina. Actualmente, todos estos problemas deben ser resueltos por el programador, haciendo así la programación de una máquina heterogénea un auténtico reto. Esta Tesis trata varios de los problemas principales relacionados con la programación en paralelo de los sistemas altamente heterogéneos y distribuidos. En ella se realizan propuestas que resuelven problemas que van desde la creación de códigos portables entre diferentes tipos de dispositivos, aceleradores, y arquitecturas, consiguiendo a su vez máxima eficiencia, hasta los problemas que aparecen en los sistemas de memoria distribuida relacionados con las comunicaciones y la partición de estructuras de datosDepartamento de Informática (Arquitectura y Tecnología de Computadores, Ciencias de la Computación e Inteligencia Artificial, Lenguajes y Sistemas Informáticos)Doctorado en Informátic