Software for Exascale Computing - SPPEXA 2016-2019

This open access book summarizes the research done and results obtained in the second funding phase of the Priority Program 1648 "Software for Exascale Computing" (SPPEXA) of the German Research Foundation (DFG) presented at the SPPEXA Symposium in Dresden during October 21-23, 2019. In that respect, it both represents a continuation of Vol. 113 in Springer’s series Lecture Notes in Computational Science and Engineering, the corresponding report of SPPEXA’s first funding phase, and provides an overview of SPPEXA’s contributions towards exascale computing in today's sumpercomputer technology. The individual chapters address one or more of the research directions (1) computational algorithms, (2) system software, (3) application software, (4) data management and exploration, (5) programming, and (6) software tools. The book has an interdisciplinary appeal: scholars from computational sub-fields in computer science, mathematics, physics, or engineering will find it of particular interest

GPU fast multipole method with lambda-dynamics features

A significant and computationally most demanding part of molecular dynamics simulations is the calculation of long-range electrostatic interactions. Such interactions can be evaluated directly by the naïve pairwise summation algorithm, which is a ubiquitous showcase example for the compute power of graphics processing units (GPUS). However, the pairwise summation has O(N^2) computational complexity for N interacting particles; thus, an approximation method with a better scaling is required. Today, the prevalent method for such approximation in the field is particle mesh Ewald (PME). PME takes advantage of fast Fourier transforms (FFTS) to approximate the solution efficiently. However, as the underlying FFTS require all-to-all communication between ranks, PME runs into a communication bottleneck. Such communication overhead is negligible only for a moderate parallelization. With increased parallelization, as needed for high-performance applications, the usage of PME becomes unprofitable. Another PME drawback is its inability to perform constant pH simulations efficiently. In such simulations, the protonation states of a protein are allowed to change dynamically during the simulation. The description of this process requires a separate evaluation of the energies for each protonation state. This can not be calculated efficiently with PME as the algorithm requires a repeated FFT for each state, which leads to a linear overhead with respect to the number of states. For a fast approximation of pairwise Coulombic interactions, which does not suffer from PME drawbacks, the Fast Multipole Method (FMM) has been implemented and fully parallelized with CUDA. To assure the optimal FMM performance for diverse MD systems multiple parallelization strategies have been developed. The algorithm has been efficiently incorporated into GROMACS and subsequently tested to determine the optimal FMM parameter set for MD simulations. Finally, the FMM has been incorporated into GROMACS to allow for out-of-the-box electrostatic calculations. The performance of the single-GPU FMM implementation, tested in GROMACS 2019, achieves about a third of highly optimized CUDA PME performance when simulating systems with uniform particle distributions. However, the FMM is expected to outperform PME at high parallelization because the FMM global communication overhead is minimal compared to that of PME. Further, the FMM has been enhanced to provide the energies of an arbitrary number of titratable sites as needed in the constant-pH method. The extension is not fully optimized yet, but the first results show the strength of the FMM for constant pH simulations. For a relatively large system with half a million particles and more than a hundred titratable sites, a straightforward approach to compute alternative energies requires the repetition of a simulation for each state of the sites. The FMM calculates all energy terms only a factor 1.5 slower than a single simulation step. Further improvements of the GPU implementation are expected to yield even more speedup compared to the actual implementation.2021-11-1

An efficient virtual network interface in the FUGU scalable workstation dc by Kenneth Martin Mackenzie.

Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Electrical Engineering and Computer Science, 1998.Includes bibliographical references (p. 123-129).Ph.D

Light-Weight Remote Communication for High-Performance Cloud Networks

Während der letzten 10 Jahre gewann das Cloud Computing immer weiter an Bedeutung. Um kosten zu sparen installieren immer mehr Anwender ihre Anwendungen in der Cloud, statt eigene Hardware zu kaufen und zu betreiben. Als Reaktion entstanden große Rechenzentren, die ihren Kunden Rechnerkapazität zum Betreiben eigener Anwendungen zu günstigen Preisen anbieten. Diese Rechenzentren verwenden momentan gewöhnliche Rechnerhardware, die zwar leistungsstark ist, aber hohe Anschaffungs- und Stromkosten verursacht. Aus diesem Grund werden momentan neue Hardwarearchitekturen mit schwächeren aber energieeffizienteren CPUs entwickelt. Wir glauben, dass in zukünftiger Cloudhardware außerdem Netzwerkhardware mit Zusatzfunktionen wie user-level I/O oder remote DMA zum Einsatz kommt, um die CPUs zu entlasten. Aktuelle Cloud-Plattformen setzen meist bekannte Betriebssysteme wie Linux oder Microsoft Windows ein, um Kompatibilität mit existierender Software zu gewährleisten. Diese Betriebssysteme beinhalten oft keine Unterstützung für die speziellen Funktionen zukünftiger Netzwerkhardware. Stattdessen verwenden sie traditionell software-basierte Netzwerkstacks, die auf TCP/IP und dem Berkeley-Socket-Interface basieren. Besonders das Socket-Interface ist mit Funktionen wie remote DMA weitgehend inkompatibel, da seine Semantik auf Datenströmen basiert, während remote DMA-Anfragen sich eher wie in sich abgeschlossene Nachrichten verhalten. In der vorliegenden Arbeit beschreiben wir LibRIPC, eine leichtgewichtige Kommunikationsbibliothek für Cloud-Anwendungen. LibRIPC verbessert die Leistung zukünftiger Netzwerkhardware signifikant, ohne dabei die von Anwendungen benötigte Flexibilität zu vernachlässigen. Anstatt Sockets bietet LibRIPC eine nachrichtenbasierte Schnittstelle an, zwei Funktionen zum senden von Daten implementiert: Eine Funktion für kurze Nachrichten, die auf niedrige Latenz optimiert ist, sowie eine Funktion für lange Nachrichten, die durch die Nutzung von remote DMA-Funktionalität hohe Datendurchsätze erreicht. Übertragene Daten werden weder beim Senden noch beim Empfangen kopiert, um die Übertragungslatenz zu minimieren. LibRIPC nutzt den vollen Funktionsumfang der Hardware aus, versteckt die Hardwarefunktionen aber gleichzeitig vor der Anwendung, um die Hardwareunabhängigkeit der Anwendung zu gewährleisten. Um Flexibilität zu erreichen verwendet die Bibliothek ein eigenes Adressschema, dass sowohl von der verwendeten Hardware als auch von physischen Maschinen unabhängig ist. Hardwareabhängige Adressen werden dynamisch zur Laufzeit aufgelöst, was starten, stoppen und migrieren von Prozessen zu beliebigen Zeitpunkten erlaubt. Um unsere Lösung zu Bewerten implementierten wir einen Prototypen auf Basis von InfiniBand. Dieser Prototyp nutzt die Vorteile von InfiniBand, um effiziente Datenübertragungen zu ermöglichen, und vermeidet gleichzeitig die Nachteile von InfiniBand, indem er die Ergebnisse langwieriger Operationen speichert und wiederverwendet. Wir führten Experimente auf Basis dieses Prototypen und des Webservers Jetty durch. Zu diesem Zweck integrierten wir Jetty in das Hadoop map/reduce framework, um realistische Lastbedingungen zu erzeugen. Während dabei die effiziente Integration von LibRIPC und Jetty vergleichsweise einfach war, erwies sich die Integration von LibRIPC und Hadoop als deutlich schwieriger: Um unnötiges Kopieren von Daten zu vermeiden, währen weitgehende Änderungen an der Codebasis von Hadoop erforderlich. Dennoch legen unsere Ergebnisse nahe, dass LibRIPC Datendurchsatz, Latenz und Overhead gegenüber Socketbasierter Kommunikation deutlich verbessert

Safe and automatic live update

Tanenbaum, A.S. [Promotor

Customization and reuse in datacenter operating systems

Increasingly, computing has moved to large-scale datacenters where application performance is critical. Stagnating CPU clock speeds coupled with increasingly higher bandwidth and lower latency networking and storage puts an increased focus on the operating system to enable high-performance. The challenge of providing high-performance is made more difficult due to the diversity of datacenter workloads such as search, video processing, distributed storage, and machine learning tasks. Our existing general purpose operating systems must sacrifice the performance of any one application in order to support a broad set of applications. We observe that a common model for application deployment is to dedicate a physical or virtual machine to a single application. In this context, our operating systems can be specialized to the purposes of the application. In this dissertation, we explore the design of the Elastic Building Block Runtime (EbbRT), a framework for constructing high-performance, customizable operating systems while keeping developer effort low. EbbRT adopts a lightweight execution environment which enables applications to directly manage hardware resources and specialize their system behavior. An EbbRT operating system is composed of objects called Elastic Building Blocks (Ebbs) which encapsulate functionality so it can be incrementally extended or optimized. Finally, EbbRT adopts a unique heterogeneous and distributed architecture where an application can be split between a server running an existing general purpose operating system and a server running a customized library operating system. The library operating system provides the mechanisms for application execution including primitives for event driven programming, componentization, memory management and I/O. We demonstrate that EbbRT enables memcached, an in-memory caching server, to achieve more than double the performance with EbbRT than with Linux. We also demonstrate that EbbRT can support more full-featured applications such as a port of Google’s V8 javascript engine and nodejs, a javascript server runtime

Embedded control system for an autonomous mobile robot

Diplomová práce se zabývá návrhem a realizací vestavěného řídicího systému určeného pro autonomní mobilní robot Advee. Řídicí systém tvoří vrstvu abstrakce mezi hardwarovými prostředky robotu a vyššími vrstvami řízení, které provádějí lokalizaci robotu a plánování pohybu. V rámci návrhu byla vyvinuta modulární struktura systému a zvoleny prostředky mezimodulové komunikace. Navržený systém byl pak implementován včetně podpory komunikačních standardů EIA-485 a CAN bus. Zvolená architektura systému se v praxi osvědčila --- prototyp robotu Advee řízený popsaným systémem má za sebou více než 500 hodin komerčního provozu s minimem poruch.The master's thesis deals with the design and realization of an embedded control system for the autonomous mobile robot Advee. The control system forms an abstraction layer between the hardware means of the robot and higher control layers that handle robot localization and autonomous navigation. Modular system structure has been designed and inter-process communication mechanism has been chosen. The designed control system has been then implemented with the support for EIA-485 and CAN bus communication standards. The architecture of the system has been verified during more than 500 hours of commercial operation of the robot prototype equipped with the control system.

Partial aggregation for collective communication in distributed memory machines

High Performance Computing (HPC) systems interconnect a large number of Processing Elements (PEs) in high-bandwidth networks to simulate complex scientific problems. The increasing scale of HPC systems poses great challenges on algorithm designers. As the average distance between PEs increases, data movement across hierarchical memory subsystems introduces high latency. Minimizing latency is particularly challenging in collective communications, where many PEs may interact in complex communication patterns. Although collective communications can be optimized for network-level parallelism, occasional synchronization delays due to dependencies in the communication pattern degrade application performance. To reduce the performance impact of communication and synchronization costs, parallel algorithms are designed with sophisticated latency hiding techniques. The principle is to interleave computation with asynchronous communication, which increases the overall occupancy of compute cores. However, collective communication primitives abstract parallelism which limits the integration of latency hiding techniques. Approaches to work around these limitations either modify the algorithmic structure of application codes, or replace collective primitives with verbose low-level communication calls. While these approaches give fine-grained control for latency hiding, implementing collective communication algorithms is challenging and requires expertise knowledge about HPC network topologies. A collective communication pattern is commonly described as a Directed Acyclic Graph (DAG) where a set of PEs, represented as vertices, resolve data dependencies through communication along the edges. Our approach improves latency hiding in collective communication through partial aggregation. Based on mathematical rules of binary operations and homomorphism, we expose data parallelism in a respective DAG to overlap computation with communication. The proposed concepts are implemented and evaluated with a subset of collective primitives in the Message Passing Interface (MPI), an established communication standard in scientific computing. An experimental analysis with communication-bound microbenchmarks shows considerable performance benefits for the evaluated collective primitives. A detailed case study with a large-scale distributed sort algorithm demonstrates, how partial aggregation significantly improves performance in data-intensive scenarios. Besides better latency hiding capabilities with collective communication primitives, our approach enables further optimizations of their implementations within MPI libraries. The vast amount of asynchronous programming models, which are actively studied in the HPC community, benefit from partial aggregation in collective communication patterns. Future work can utilize partial aggregation to improve the interaction of MPI collectives with acclerator architectures, and to design more efficient communication algorithms