Tuning remote GPU virtualization for InfiniBand networks

The final publication is available at Springer via http://dx.doi.org/ 10.1007/s11227-016-1754-3In the past few years, a tendency towards using InfiniBand networks to interconnect high performance computing clusters can be observed. Thus, most of the supercomputers appearing in the TOP500 list either use Ethernet or InfiniBand interconnects. Regarding the latter, the complexity of the InfiniBand programming API (i.e., InfiniBand Verbs) makes it difficult for applications to get the maximum performance of these networks. In this paper we expose how we have tuned a remote GPU virtualization framework whose communications module is implemented using InfiniBand Verbs. The net result is a noticeable increase in the performance of this framework, significantly reducing the gap between remote and local GPUs.This work was funded by the Spanish MINECO and FEDER funds under Grant TIN2012-38341-C04-01. Authors are also grateful for the generous support provided by Mellanox Technologies.Reaño González, C.; Silla Jiménez, F. (2016). Tuning remote GPU virtualization for InfiniBand networks. Journal of Supercomputing. 72(12):4520-4545. https://doi.org/10.1007/s11227-016-1754-3S452045457212InfiniBand Trade Association (IBTA) (2015) [Online]. http://www.infinibandta.orgDAmbrosia J (2014) Ethernet in the TOP500 [Online]. http://www.scientificcomputing.com/blogs/2014/07/ethernet-top500TOP500 Supercomputer Sites (2014) [Online]. http://www.top500.org/InfiniBand Trade Association (IBTA) (2007) The InfiniBand Trade Association SpecificationKerr G (2011) Dissecting a small infiniband application using the verbs API. CoRR abs/1105.1827 [Online]. arxiv:1105.1827Woodruff B, Hefty S, Dreier R, Rosenstock H (2005) Introduction to the infiniband core software. In: Linux symposium, vol 2Bedeir T (2010) Building an RDMA-capable application with ib verbs, Technical report, HPC Advisory Council, Tech. 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On the Enhancement of Remote GPU Virtualization in High Performance Clusters

Graphics Processing Units (GPUs) are being adopted in many computing facilities given their extraordinary computing power, which makes it possible to accelerate many general purpose applications from different domains. However, GPUs also present several side effects, such as increased acquisition costs as well as larger space requirements. They also require more powerful energy supplies. Furthermore, GPUs still consume some amount of energy while idle and their utilization is usually low for most workloads. In a similar way to virtual machines, the use of virtual GPUs may address the aforementioned concerns. In this regard, the remote GPU virtualization mechanism allows an application being executed in a node of the cluster to transparently use the GPUs installed at other nodes. Moreover, this technique allows to share the GPUs present in the computing facility among the applications being executed in the cluster. In this way, several applications being executed in different (or the same) cluster nodes can share one or more GPUs located in other nodes of the cluster. Sharing GPUs should increase overall GPU utilization, thus reducing the negative impact of the side effects mentioned before. Reducing the total amount of GPUs installed in the cluster may also be possible. In this dissertation we enhance one framework offering remote GPU virtualization capabilities, referred to as rCUDA, for its use in high-performance clusters. While the initial prototype version of rCUDA demonstrated its functionality, it also revealed concerns with respect to usability, performance, and support for new GPU features, which prevented its used in production environments. These issues motivated this thesis, in which all the research is primarily conducted with the aim of turning rCUDA into a production-ready solution for eventually transferring it to industry. The new version of rCUDA resulting from this work presents a reduction of up to 35% in execution time of the applications analyzed with respect to the initial version. Compared to the use of local GPUs, the overhead of this new version of rCUDA is below 5% for the applications studied when using the latest high-performance computing networks available.Las unidades de procesamiento gráfico (Graphics Processing Units, GPUs) están siendo utilizadas en muchas instalaciones de computación dada su extraordinaria capacidad de cálculo, la cual hace posible acelerar muchas aplicaciones de propósito general de diferentes dominios. Sin embargo, las GPUs también presentan algunas desventajas, como el aumento de los costos de adquisición, así como mayores requerimientos de espacio. Asimismo, también requieren un suministro de energía más potente. Además, las GPUs consumen una cierta cantidad de energía aún estando inactivas, y su utilización suele ser baja para la mayoría de las cargas de trabajo. De manera similar a las máquinas virtuales, el uso de GPUs virtuales podría hacer frente a los inconvenientes mencionados. En este sentido, el mecanismo de virtualización remota de GPUs permite que una aplicación que se ejecuta en un nodo de un clúster utilice de forma transparente las GPUs instaladas en otros nodos de dicho clúster. Además, esta técnica permite compartir las GPUs presentes en el clúster entre las aplicaciones que se ejecutan en el mismo. De esta manera, varias aplicaciones que se ejecutan en diferentes nodos de clúster (o los mismos) pueden compartir una o más GPUs ubicadas en otros nodos del clúster. Compartir GPUs aumenta la utilización general de la GPU, reduciendo así el impacto negativo de las desventajas anteriormente mencionadas. De igual forma, este mecanismo también permite reducir la cantidad total de GPUs instaladas en el clúster. En esta tesis mejoramos un entorno de trabajo llamado rCUDA, el cual ofrece funcionalidades de virtualización remota de GPUs para su uso en clusters de altas prestaciones. Si bien la versión inicial del prototipo de rCUDA demostró su funcionalidad, también reveló dificultades con respecto a la usabilidad, el rendimiento y el soporte para nuevas características de las GPUs, lo cual impedía su uso en entornos de producción. Estas consideraciones motivaron la presente tesis, en la que toda la investigación llevada a cabo tiene como objetivo principal convertir rCUDA en una solución lista para su uso entornos de producción, con la finalidad de transferirla eventualmente a la industria. La nueva versión de rCUDA resultante de este trabajo presenta una reducción de hasta el 35% en el tiempo de ejecución de las aplicaciones analizadas con respecto a la versión inicial. En comparación con el uso de GPUs locales, la sobrecarga de esta nueva versión de rCUDA es inferior al 5% para las aplicaciones estudiadas cuando se utilizan las últimas redes de computación de altas prestaciones disponibles.Les unitats de processament gràfic (Graphics Processing Units, GPUs) estan sent utilitzades en moltes instal·lacions de computació donada la seva extraordinària capacitat de càlcul, la qual fa possible accelerar moltes aplicacions de propòsit general de diferents dominis. No obstant això, les GPUs també presenten alguns desavantatges, com l'augment dels costos d'adquisició, així com major requeriment d'espai. Així mateix, també requereixen un subministrament d'energia més potent. A més, les GPUs consumeixen una certa quantitat d'energia encara estant inactives, i la seua utilització sol ser baixa per a la majoria de les càrregues de treball. D'una manera semblant a les màquines virtuals, l'ús de GPUs virtuals podria fer front als inconvenients esmentats. En aquest sentit, el mecanisme de virtualització remota de GPUs permet que una aplicació que s'executa en un node d'un clúster utilitze de forma transparent les GPUs instal·lades en altres nodes d'aquest clúster. A més, aquesta tècnica permet compartir les GPUs presents al clúster entre les aplicacions que s'executen en el mateix. D'aquesta manera, diverses aplicacions que s'executen en diferents nodes de clúster (o els mateixos) poden compartir una o més GPUs ubicades en altres nodes del clúster. Compartir GPUs augmenta la utilització general de la GPU, reduint així l'impacte negatiu dels desavantatges anteriorment esmentades. A més a més, aquest mecanisme també permet reduir la quantitat total de GPUs instal·lades al clúster. En aquesta tesi millorem un entorn de treball anomenat rCUDA, el qual ofereix funcionalitats de virtualització remota de GPUs per al seu ús en clústers d'altes prestacions. Si bé la versió inicial del prototip de rCUDA va demostrar la seua funcionalitat, també va revelar dificultats pel que fa a la usabilitat, el rendiment i el suport per a noves característiques de les GPUs, la qual cosa impedia el seu ús en entorns de producció. Aquestes consideracions van motivar la present tesi, en què tota la investigació duta a terme té com a objectiu principal convertir rCUDA en una solució preparada per al seu ús entorns de producció, amb la finalitat de transferir-la eventualment a la indústria. La nova versió de rCUDA resultant d'aquest treball presenta una reducció de fins al 35% en el temps d'execució de les aplicacions analitzades respecte a la versió inicial. En comparació amb l'ús de GPUs locals, la sobrecàrrega d'aquesta nova versió de rCUDA és inferior al 5% per a les aplicacions estudiades quan s'utilitzen les últimes xarxes de computació d'altes prestacions disponibles.Reaño González, C. (2017). On the Enhancement of Remote GPU Virtualization in High Performance Clusters [Tesis doctoral]. Universitat Politècnica de València. https://doi.org/10.4995/Thesis/10251/86219TESISPremios Extraordinarios de tesis doctorale

Improving the management efficiency of GPU workloads in data centers through GPU virtualization

[EN] Graphics processing units (GPUs) are currently used in data centers to reduce the execution time of compute-intensive applications. However, the use of GPUs presents several side effects, such as increased acquisition costs and larger space requirements. Furthermore, GPUs require a nonnegligible amount of energy even while idle. Additionally, GPU utilization is usually low for most applications. In a similar way to the use of virtual machines, using virtual GPUs may address the concerns associated with the use of these devices. In this regard, the remote GPU virtualization mechanism could be leveraged to share the GPUs present in the computing facility among the nodes of the cluster. This would increase overall GPU utilization, thus reducing the negative impact of the increased costs mentioned before. Reducing the amount of GPUs installed in the cluster could also be possible. However, in the same way as job schedulers map GPU resources to applications, virtual GPUs should also be scheduled before job execution. Nevertheless, current job schedulers are not able to deal with virtual GPUs. In this paper, we analyze the performance attained by a cluster using the remote Compute Unified Device Architecture middleware and a modified version of the Slurm scheduler, which is now able to assign remote GPUs to jobs. Results show that cluster throughput, measured as jobs completed per time unit, is doubled at the same time that the total energy consumption is reduced up to 40%. GPU utilization is also increased.Generalitat Valenciana, Grant/Award Number: PROMETEO/2017/077; MINECO and FEDER, Grant/Award Number: TIN2014-53495-R, TIN2015-65316-P and TIN2017-82972-RIserte, S.; Prades, J.; Reaño González, C.; Silla, F. (2021). Improving the management efficiency of GPU workloads in data centers through GPU virtualization. Concurrency and Computation: Practice and Experience. 33(2):1-16. https://doi.org/10.1002/cpe.5275S11633

HPC Cloud for Scientific and Business Applications: Taxonomy, Vision, and Research Challenges

High Performance Computing (HPC) clouds are becoming an alternative to on-premise clusters for executing scientific applications and business analytics services. Most research efforts in HPC cloud aim to understand the cost-benefit of moving resource-intensive applications from on-premise environments to public cloud platforms. Industry trends show hybrid environments are the natural path to get the best of the on-premise and cloud resources---steady (and sensitive) workloads can run on on-premise resources and peak demand can leverage remote resources in a pay-as-you-go manner. Nevertheless, there are plenty of questions to be answered in HPC cloud, which range from how to extract the best performance of an unknown underlying platform to what services are essential to make its usage easier. Moreover, the discussion on the right pricing and contractual models to fit small and large users is relevant for the sustainability of HPC clouds. This paper brings a survey and taxonomy of efforts in HPC cloud and a vision on what we believe is ahead of us, including a set of research challenges that, once tackled, can help advance businesses and scientific discoveries. This becomes particularly relevant due to the fast increasing wave of new HPC applications coming from big data and artificial intelligence.Comment: 29 pages, 5 figures, Published in ACM Computing Surveys (CSUR

Improving Performance and Energy Efficiency of Heterogeneous Systems with rCUDA

Tesis por compendio[ES] En la última década la utilización de la GPGPU (General Purpose computing in Graphics Processing Units; Computación de Propósito General en Unidades de Procesamiento Gráfico) se ha vuelto tremendamente popular en los centros de datos de todo el mundo. Las GPUs (Graphics Processing Units; Unidades de Procesamiento Gráfico) se han establecido como elementos aceleradores de cómputo que son usados junto a las CPUs formando sistemas heterogéneos. La naturaleza masivamente paralela de las GPUs, destinadas tradicionalmente al cómputo de gráficos, permite realizar operaciones numéricas con matrices de datos a gran velocidad debido al gran número de núcleos que integran y al gran ancho de banda de acceso a memoria que poseen. En consecuencia, aplicaciones de todo tipo de campos, tales como química, física, ingeniería, inteligencia artificial, ciencia de materiales, etc. que presentan este tipo de patrones de cómputo se ven beneficiadas, reduciendo drásticamente su tiempo de ejecución. En general, el uso de la aceleración del cómputo en GPUs ha significado un paso adelante y una revolución. Sin embargo, no está exento de problemas, tales como problemas de eficiencia energética, baja utilización de las GPUs, altos costes de adquisición y mantenimiento, etc. En esta tesis pretendemos analizar las principales carencias que presentan estos sistemas heterogéneos y proponer soluciones basadas en el uso de la virtualización remota de GPUs. Para ello hemos utilizado la herramienta rCUDA, desarrollada en la Universitat Politècnica de València, ya que multitud de publicaciones la avalan como el framework de virtualización remota de GPUs más avanzado de la actualidad. Los resutados obtenidos en esta tesis muestran que el uso de rCUDA en entornos de Cloud Computing incrementa el grado de libertad del sistema, ya que permite crear instancias virtuales de las GPUs físicas totalmente a medida de las necesidades de cada una de las máquinas virtuales. En entornos HPC (High Performance Computing; Computación de Altas Prestaciones), rCUDA también proporciona un mayor grado de flexibilidad de uso de las GPUs de todo el clúster de cómputo, ya que permite desacoplar totalmente la parte CPU de la parte GPU de las aplicaciones. Además, las GPUs pueden estar en cualquier nodo del clúster, independientemente del nodo en el que se está ejecutando la parte CPU de la aplicación. En general, tanto para Cloud Computing como en el caso de HPC, este mayor grado de flexibilidad se traduce en un aumento hasta 2x de la productividad de todo el sistema al mismo tiempo que se reduce el consumo energético en un 15%. Finalmente, también hemos desarrollado un mecanismo de migración de trabajos de la parte GPU de las aplicaciones que ha sido integrado dentro del framework rCUDA. Este mecanismo de migración ha sido evaluado y los resultados muestran claramente que, a cambio de una pequeña sobrecarga, alrededor de 400 milisegundos, en el tiempo de ejecución de las aplicaciones, es una potente herramienta con la que, de nuevo, aumentar la productividad y reducir el gasto energético del sistema. En resumen, en esta tesis se analizan los principales problemas derivados del uso de las GPUs como aceleradores de cómputo, tanto en entornos HPC como de Cloud Computing, y se demuestra cómo a través del uso del framework rCUDA, estos problemas pueden solucionarse. Además se desarrolla un potente mecanismo de migración de trabajos GPU, que integrado dentro del framework rCUDA, se convierte en una herramienta clave para los futuros planificadores de trabajos en clusters heterogéneos.[CA] En l'última dècada la utilització de la GPGPU(General Purpose computing in Graphics Processing Units; Computació de Propòsit General en Unitats de Processament Gràfic) s'ha tornat extremadament popular en els centres de dades de tot el món. Les GPUs (Graphics Processing Units; Unitats de Processament Gràfic) s'han establert com a elements acceleradors de còmput que s'utilitzen al costat de les CPUs formant sistemes heterogenis. La naturalesa massivament paral·lela de les GPUs, destinades tradicionalment al còmput de gràfics, permet realitzar operacions numèriques amb matrius de dades a gran velocitat degut al gran nombre de nuclis que integren i al gran ample de banda d'accés a memòria que posseeixen. En conseqüència, les aplicacions de tot tipus de camps, com ara química, física, enginyeria, intel·ligència artificial, ciència de materials, etc. que presenten aquest tipus de patrons de còmput es veuen beneficiades reduint dràsticament el seu temps d'execució. En general, l'ús de l'acceleració del còmput en GPUs ha significat un pas endavant i una revolució, però no està exempt de problemes, com ara poden ser problemes d'eficiència energètica, baixa utilització de les GPUs, alts costos d'adquisició i manteniment, etc. En aquesta tesi pretenem analitzar les principals mancances que presenten aquests sistemes heterogenis i proposar solucions basades en l'ús de la virtualització remota de GPUs. Per a això hem utilitzat l'eina rCUDA, desenvolupada a la Universitat Politècnica de València, ja que multitud de publicacions l'avalen com el framework de virtualització remota de GPUs més avançat de l'actualitat. Els resultats obtinguts en aquesta tesi mostren que l'ús de rCUDA en entorns de Cloud Computing incrementa el grau de llibertat del sistema, ja que permet crear instàncies virtuals de les GPUs físiques totalment a mida de les necessitats de cadascuna de les màquines virtuals. En entorns HPC (High Performance Computing; Computació d'Altes Prestacions), rCUDA també proporciona un major grau de flexibilitat en l'ús de les GPUs de tot el clúster de còmput, ja que permet desacoblar totalment la part CPU de la part GPU de les aplicacions. A més, les GPUs poden estar en qualsevol node del clúster, sense importar el node en el qual s'està executant la part CPU de l'aplicació. En general, tant per a Cloud Computing com en el cas del HPC, aquest major grau de flexibilitat es tradueix en un augment fins 2x de la productivitat de tot el sistema al mateix temps que es redueix el consum energètic en aproximadament un 15%. Finalment, també hem desenvolupat un mecanisme de migració de treballs de la part GPU de les aplicacions que ha estat integrat dins del framework rCUDA. Aquest mecanisme de migració ha estat avaluat i els resultats mostren clarament que, a canvi d'una petita sobrecàrrega, al voltant de 400 mil·lisegons, en el temps d'execució de les aplicacions, és una potent eina amb la qual, de nou, augmentar la productivitat i reduir la despesa energètica de sistema. En resum, en aquesta tesi s'analitzen els principals problemes derivats de l'ús de les GPUs com acceleradors de còmput, tant en entorns HPC com de Cloud Computing, i es demostra com a través de l'ús del framework rCUDA, aquests problemes poden solucionar-se. A més es desenvolupa un potent mecanisme de migració de treballs GPU, que integrat dins del framework rCUDA, esdevé una eina clau per als futurs planificadors de treballs en clústers heterogenis.[EN] In the last decade the use of GPGPU (General Purpose computing in Graphics Processing Units) has become extremely popular in data centers around the world. GPUs (Graphics Processing Units) have been established as computational accelerators that are used alongside CPUs to form heterogeneous systems. The massively parallel nature of GPUs, traditionally intended for graphics computing, allows to perform numerical operations with data arrays at high speed. This is achieved thanks to the large number of cores GPUs integrate and the large bandwidth of memory access. Consequently, applications of all kinds of fields, such as chemistry, physics, engineering, artificial intelligence, materials science, and so on, presenting this type of computational patterns are benefited by drastically reducing their execution time. In general, the use of computing acceleration provided by GPUs has meant a step forward and a revolution, but it is not without problems, such as energy efficiency problems, low utilization of GPUs, high acquisition and maintenance costs, etc. In this PhD thesis we aim to analyze the main shortcomings of these heterogeneous systems and propose solutions based on the use of remote GPU virtualization. To that end, we have used the rCUDA middleware, developed at Universitat Politècnica de València. Many publications support rCUDA as the most advanced remote GPU virtualization framework nowadays. The results obtained in this PhD thesis show that the use of rCUDA in Cloud Computing environments increases the degree of freedom of the system, as it allows to create virtual instances of the physical GPUs fully tailored to the needs of each of the virtual machines. In HPC (High Performance Computing) environments, rCUDA also provides a greater degree of flexibility in the use of GPUs throughout the computing cluster, as it allows the CPU part to be completely decoupled from the GPU part of the applications. In addition, GPUs can be on any node in the cluster, regardless of the node on which the CPU part of the application is running. In general, both for Cloud Computing and in the case of HPC, this greater degree of flexibility translates into an up to 2x increase in system-wide throughput while reducing energy consumption by approximately 15%. Finally, we have also developed a job migration mechanism for the GPU part of applications that has been integrated within the rCUDA middleware. This migration mechanism has been evaluated and the results clearly show that, in exchange for a small overhead of about 400 milliseconds in the execution time of the applications, it is a powerful tool with which, again, we can increase productivity and reduce energy foot print of the computing system. In summary, this PhD thesis analyzes the main problems arising from the use of GPUs as computing accelerators, both in HPC and Cloud Computing environments, and demonstrates how thanks to the use of the rCUDA middleware these problems can be addressed. In addition, a powerful GPU job migration mechanism is being developed, which, integrated within the rCUDA framework, becomes a key tool for future job schedulers in heterogeneous clusters.This work jointly supported by the Fundación Séneca (Agencia Regional de Ciencia y Tecnología, Región de Murcia) under grants (20524/PDC/18, 20813/PI/18 and 20988/PI/18) and by the Spanish MEC and European Commission FEDER under grants TIN2015-66972-C5-3-R, TIN2016-78799-P and CTQ2017-87974-R (AEI/FEDER, UE). We also thank NVIDIA for hardware donation under GPU Educational Center 2014-2016 and Research Center 2015-2016. The authors thankfully acknowledge the computer resources at CTE-POWER and the technical support provided by Barcelona Supercomputing Center - Centro Nacional de Supercomputación (RES-BCV-2018-3-0008). Furthermore, researchers from Universitat Politècnica de València are supported by the Generalitat Valenciana under Grant PROMETEO/2017/077. Authors are also grateful for the generous support provided by Mellanox Technologies Inc. Prof. Pradipta Purkayastha, from Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Kolkata, is acknowledged for kindly providing the initial ligand and DNA structures.Prades Gasulla, J. (2021). Improving Performance and Energy Efficiency of Heterogeneous Systems with rCUDA [Tesis doctoral]. Universitat Politècnica de València. https://doi.org/10.4995/Thesis/10251/168081TESISCompendi

Cloud-efficient modelling and simulation of magnetic nano materials

Scientific simulations are rarely attempted in a cloud due to the substantial performance costs of virtualization. Considerable communication overheads, intolerable latencies, and inefficient hardware emulation are the main reasons why this emerging technology has not been fully exploited. On the other hand, the progress of computing infrastructure nowadays is strongly dependent on perspective storage medium development, where efficient micromagnetic simulations play a vital role in future memory design. This thesis addresses both these topics by merging micromagnetic simulations with the latest OpenStack cloud implementation while providing a time and costeffective alternative to expensive computing centers. However, many challenges have to be addressed before a high-performance cloud platform emerges as a solution for problems in micromagnetic research communities. First, the best solver candidate has to be selected and further improved, particularly in the parallelization and process communication domain. Second, a 3-level cloud communication hierarchy needs to be recognized and each segment adequately addressed. The required steps include breaking the VMisolation for the host’s shared memory activation, cloud network-stack tuning, optimization, and efficient communication hardware integration. The project work concludes with practical measurements and confirmation of successfully implemented simulation into an open-source cloud environment. It is achieved that the renewed Magpar solver runs for the first time in the OpenStack cloud by using ivshmem for shared memory communication. Also, extensive measurements proved the effectiveness of our solutions, yielding from sixty percent to over ten times better results than those achieved in the standard cloud.Aufgrund der erheblichen Leistungskosten der Virtualisierung werden wissenschaftliche Simulationen in einer Cloud selten versucht. Beträchtlicher Kommunikationsaufwand, erhebliche Latenzen und ineffiziente Hardwareemulation sind die Hauptgründe, warum diese aufkommende Technologie nicht vollständig genutzt wurde. Andererseits hängt der Fortschritt der Computertechnologie heutzutage stark von der Entwicklung perspektivischer Speichermedien ab, bei denen effiziente mikromagnetische Simulationen eine wichtige Rolle für die zukünftige Speichertechnologie spielen. Diese Arbeit befasst sich mit diesen beiden Themen, indem mikromagnetische Simulationen mit der neuesten OpenStack Cloud-Implementierung zusammengeführt werden, um eine zeit- und kostengünstige Alternative zu teuren Rechenzentren bereitzustellen. Viele Herausforderungen müssen jedoch angegangen werden, bevor eine leistungsstarke Cloud-Plattform als Lösung für Probleme in mikromagnetischen Forschungsgemeinschaften entsteht. Zunächst muss der beste Kandidat für die Lösung ausgewählt und weiter verbessert werden, insbesondere im Bereich der Parallelisierung und Prozesskommunikation. Zweitens muss eine 3-stufige CloudKommunikationshierarchie erkannt und jedes Segment angemessen adressiert werden. Die erforderlichen Schritte umfassen das Aufheben der VM-Isolation, um den gemeinsam genutzten Speicher zwischen Cloud-Instanzen zu aktivieren, die Optimierung des Cloud-Netzwerkstapels und die effiziente Integration von Kommunikationshardware. Die praktische Arbeit endet mit Messungen und der Bestätigung einer erfolgreich implementierten Simulation in einer Open-Source Cloud-Umgebung. Als Ergebnis haben wir erreicht, dass der neu erstellte Magpar-Solver zum ersten Mal in der OpenStack Cloud ausgeführt wird, indem ivshmem für die Shared-Memory Kommunikation verwendet wird. Umfangreiche Messungen haben auch die Wirksamkeit unserer Lösungen bewiesen und von sechzig Prozent bis zu zehnmal besseren Ergebnissen als in der Standard Cloud geführt

Enhancing large-scale docking simulation on heterogeneous systems: An MPI vs rCUDA study

[EN] Virtual Screening (VS) methods can considerably aid clinical research by predicting how ligands interact with pharmacological targets, thus accelerating the slow and critical process of finding new drugs. VS methods screen large databases of chemical compounds to find a candidate that interacts with a given target. The computational requirements of VS models, along with the size of the databases, containing up to millions of biological macromolecular structures, means computer clusters are a must. However, programming current clusters of computers is no easy task, as they have become heterogeneous and distributed systems where various programming models need to be used together to fully leverage their resources. This paper evaluates several strategies to provide peak performance to a GPU-based molecular docking application called METADOCK in heterogeneous clusters of computers based on CPU and NVIDIA Graphics Processing Units (GPUs). Our developments start with an OpenMP, MPI and CUDA METADOCK version as a baseline case of cluster utilization. Next, we explore the virtualized GPUs provided by the rCUDA framework in order to facilitate the programming process. rCUDA allows us to use remote GPUs, i.e. installed in other nodes of the cluster, as if they were installed in the local node, so enabling access to them using only OpenMP and CUDA. Finally, several load balancing strategies are analyzed in a search to enhance performance. Our results reveal that the use of middleware like rCUDA is a convincing alternative to leveraging heterogeneous clusters, as it offers even better performance than traditional approaches and also makes it easier to program these emerging clusters.This work is jointly supported by the Fundacion Seneca (Agencia Regional de Ciencia y Tecnologia, Region de Murcia) under grant 18946/JLI/13, and by the Spanish MEC and European Commission FEDER under grants TIN2015-66972-C5-3-R and TIN2016-78799-P (AEI/FEDER, UE). We also thank NVIDIA for hardware donation under GPU Educational Center 2014-2016 and Research Center 2015-2016. Furthermore, researchers from Universitat Politecnica de Valencia are supported by the Generalitat Valenciana under Grant PROMETEO/2017/077. Authors are also grateful for the generous support provided by Mellanox Technologies Inc.Imbernón, B.; Prades Gasulla, J.; Gimenez Canovas, D.; Cecilia, JM.; Silla Jiménez, F. (2018). Enhancing large-scale docking simulation on heterogeneous systems: An MPI vs rCUDA study. Future Generation Computer Systems. 79:26-37. https://doi.org/10.1016/j.future.2017.08.050S26377

Remote Sensing Data Analytics with the Udocker Container Tool using Multi-GPU Deep Learning Systems

Multi-GPU systems are in continuous development to deal with the challenges of intensive computational big data problems. On the one hand, parallel architectures provide a tremendous computation capacity and outstanding scalability. On the other hand, the production path in multi-user environments faces several roadblocks since they do not grant root privileges to the users. Containers provide flexible strategies for packing, deploying and running isolated application processes within multi-user systems and enable scientific reproducibility. This paper describes the usage and advantages that the uDocker container tool offers for the development of deep learning models in the described context. The experimental results show that uDocker is more transparent to deploy for less tech-savvy researchers and allows the application to achieve processing time with negligible overhead compared to an uncontainerized environment

Proceedings of the Second International Workshop on HyperTransport Research and Applications (WHTRA2011)

Proceedings of the Second International Workshop on HyperTransport Research and Applications (WHTRA2011) which was held Feb. 9th 2011 in Mannheim, Germany. The Second International Workshop for Research on HyperTransport is an international high quality forum for scientists, researches and developers working in the area of HyperTransport. This includes not only developments and research in HyperTransport itself, but also work which is based on or enabled by HyperTransport. HyperTransport (HT) is an interconnection technology which is typically used as system interconnect in modern computer systems, connecting the CPUs among each other and with the I/O bridges. Primarily designed as interconnect between high performance CPUs it provides an extremely low latency, high bandwidth and excellent scalability. The definition of the HTX connector allows the use of HT even for add-in cards. In opposition to other peripheral interconnect technologies like PCI-Express no protocol conversion or intermediate bridging is necessary. HT is a direct connection between device and CPU with minimal latency. Another advantage is the possibility of cache coherent devices. Because of these properties HT is of high interest for high performance I/O like networking and storage, but also for co-processing and acceleration based on ASIC or FPGA technologies. In particular acceleration sees a resurgence of interest today. One reason is the possibility to reduce power consumption by the use of accelerators. In the area of parallel computing the low latency communication allows for fine grain communication schemes and is perfectly suited for scalable systems. Summing up, HT technology offers key advantages and great performance to any research aspect related to or based on interconnects. For more information please consult the workshop website (http://whtra.uni-hd.de)