StochSoCs: High performance biocomputing simulations for large scale Systems Biology

The stochastic simulation of large-scale biochemical reaction networks is of great importance for systems biology since it enables the study of inherently stochastic biological mechanisms at the whole cell scale. Stochastic Simulation Algorithms (SSA) allow us to simulate the dynamic behavior of complex kinetic models, but their high computational cost makes them very slow for many realistic size problems. We present a pilot service, named WebStoch, developed in the context of our StochSoCs research project, allowing life scientists with no high-performance computing expertise to perform over the internet stochastic simulations of large-scale biological network models described in the SBML standard format. Biomodels submitted to the service are parsed automatically and then placed for parallel execution on distributed worker nodes. The workers are implemented using multi-core and many-core processors, or FPGA accelerators that can handle the simulation of thousands of stochastic repetitions of complex biomodels, with possibly thousands of reactions and interacting species. Using benchmark LCSE biomodels, whose workload can be scaled on demand, we demonstrate linear speedup and more than two orders of magnitude higher throughput than existing serial simulators.Comment: The 2017 International Conference on High Performance Computing & Simulation (HPCS 2017), 8 page

Next generation of Exascale-class systems: ExaNeSt project and the status of its interconnect and storage development

The ExaNeSt project started on December 2015 and is funded by EU H2020 research framework (call H2020-FETHPC-2014, n. 671553) to study the adoption of low-cost, Linux-based power-efficient 64-bit ARM processors clusters for Exascale-class systems. The ExaNeSt consortium pools partners with industrial and academic research expertise in storage, interconnects and applications that share a vision of an European Exascale-class supercomputer. The common goal is designing and implementing a physical rack prototype together with its cooling system, the non-volatile memory (NVM) architecture and a unified low-latency interconnect able to test different options for network and storage. Furthermore, the consortium goal is to provide real HPC applications to validate the system. In this paper we describe the unified data and storage network architecture, reporting on the status of development of different testbeds and highlighting preliminary benchmark results obtained through the execution of scientific, engineering and data analytics scalable application kernels

The Mont-Blanc prototype: an alternative approach for high-performance computing systems

High-performance computing (HPC) is recognized as one of the pillars for further advance of science, industry, medicine, and education. Current HPC systems are being developed to overcome emerging challenges in order to reach Exascale level of performance,which is expected by the year 2020. The much larger embedded and mobile market allows for rapid development of IP blocks, and provides more flexibility in designing an application-specific SoC, in turn giving possibility in balancing performance, energy-efficiency and cost. In the Mont-Blanc project, we advocate for HPC systems be built from such commodity IP blocks, currently used in embedded and mobile SoCs. As a first demonstrator of such approach, we present the Mont-Blanc prototype; the first HPC system built with commodity SoCs, memories, and NICs from the embedded and mobile domain, and off-the-shelf HPC networking, storage, cooling and integration solutions. We present the system’s architecture, and evaluation including both performance and energy efficiency. Further, we compare the system’s abilities against a production level supercomputer. At the end, we discuss parallel scalability, and estimate the maximum scalability point of this approach across a set of HPC applications.Postprint (published version

A GPU-accelerated simulator for the DEM analysis of granular systems composed of clump-shaped elements

We discuss the use of the Discrete Element Method (DEM) to simulate the dynamics of granular systems made up of elements with nontrivial geometries. The DEM simulator is GPU accelerated and can handle elements whose shape is defined as the union with overlap of diverse sets of spheres with user-specified radii. The simulator can also handle complex materials since each sphere in an element can have its own Young's modulus $E$, Poisson ratio $\nu$, friction coefficient $\mu$, and coefficient of restitution CoR. To demonstrate the simulator, we produce a "digital simulant" (DS), a replica of the GRC-1 lunar simulant. The DS follows an element size distribution similar but not identical to that of GRC-1. We validate the predictive attributes of the simulator via several numerical experiments: repose angle, cone penetration, drawbar pull, and rover incline-climbing tests. Subsequently, we carry out a sensitivity analysis to gauge how the slope vs. slip curves change when the element shape, element size, and friction coefficient change. The paper concludes with a VIPER rover simulation that confirms a recently proposed granular scaling law. The simulation involves more than 11 million elements composed of more than 34 million spheres of different radii. The simulator works in the Chrono framework and utilizes two GPUs concurrently. The GPU code for the simulator and all numerical experiments discussed are open-source and available on GitHub for reproducibility studies and unfettered use and distribution.Comment: Main text 28 pages, including 27 figures. Submitted to Engineering with Computer

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

A complete and efficient CUDA-sharing solution for HPC clusters

In this paper we detail the key features, architectural design, and implementation of rCUDA, an advanced framework to enable remote and transparent GPGPU acceleration in HPC clusters. rCUDA allows decoupling GPUs from nodes, forming pools of shared accelerators, which brings enhanced flexibility to cluster configurations. This opens the door to configurations with fewer accelerators than nodes, as well as permits a single node to exploit the whole set of GPUs installed in the cluster. In our proposal, CUDA applications can seamlessly interact with any GPU in the cluster, independently of its physical location. Thus, GPUs can be either distributed among compute nodes or concentrated in dedicated GPGPU servers, depending on the cluster administrator’s policy. This proposal leads to savings not only in space but also in energy, acquisition, and maintenance costs. The performance evaluation in this paper with a series of benchmarks and a production application clearly demonstrates the viability of this proposal. Concretely, experiments with the matrix–matrix product reveal excellent performance compared with regular executions on the local GPU; on a much more complex application, the GPU-accelerated LAMMPS, we attain up to 11x speedup employing 8 remote accelerators from a single node with respect to a 12-core CPU-only execution. GPGPU service interaction in compute nodes, remote acceleration in dedicated GPGPU servers, and data transfer performance of similar GPU virtualization frameworks are also evaluated. 2014 Elsevier B.V. All rights reserved.This work was supported by the Spanish Ministerio de Economia y Competitividad (MINECO) and by FEDER funds under Grant TIN2012-38341-004-01. It was also supported by MINECO, FEDER funds, under Grant TIN2011-23283, and by the Fundacion Caixa-Castello Bancaixa, Grant P11B2013-21. This work was also supported in part by the U.S. Department of Energy, Office of Science, under contract DE-AC02-06CH11357. Authors are grateful for the generous support provided by Mellanox Technologies to the rCUDA Project. The authors would also like to thank Adrian Castello, member of The rCUDA Development Team, for his hard work on rCUDA.Peña Monferrer, AJ.; Reaño González, C.; Silla Jiménez, F.; Mayo Gual, R.; Quintana-Orti, ES.; Duato Marín, JF. (2014). A complete and efficient CUDA-sharing solution for HPC clusters. Parallel Computing. 40(10):574-588. https://doi.org/10.1016/j.parco.2014.09.011S574588401