Simulation of reaction diffusion processes over biologically relevant size and time scales using multi-GPU workstations

AbstractSimulation of in vivo cellular processes with the reaction–diffusion master equation (RDME) is a computationally expensive task. Our previous software enabled simulation of inhomogeneous biochemical systems for small bacteria over long time scales using the MPD-RDME method on a single GPU. Simulations of larger eukaryotic systems exceed the on-board memory capacity of individual GPUs, and long time simulations of modest-sized cells such as yeast are impractical on a single GPU. We present a new multi-GPU parallel implementation of the MPD-RDME method based on a spatial decomposition approach that supports dynamic load balancing for workstations containing GPUs of varying performance and memory capacity. We take advantage of high-performance features of CUDA for peer-to-peer GPU memory transfers and evaluate the performance of our algorithms on state-of-the-art GPU devices. We present parallel efficiency and performance results for simulations using multiple GPUs as system size, particle counts, and number of reactions grow. We also demonstrate multi-GPU performance in simulations of the Min protein system in E. coli. Moreover, our multi-GPU decomposition and load balancing approach can be generalized to other lattice-based problems

A GPU-accelerated package for simulation of flow in nanoporous source rocks with many-body dissipative particle dynamics

Mesoscopic simulations of hydrocarbon flow in source shales are challenging, in part due to the heterogeneous shale pores with sizes ranging from a few nanometers to a few micrometers. Additionally, the sub-continuum fluid-fluid and fluid-solid interactions in nano- to micro-scale shale pores, which are physically and chemically sophisticated, must be captured. To address those challenges, we present a GPU-accelerated package for simulation of flow in nano- to micro-pore networks with a many-body dissipative particle dynamics (mDPD) mesoscale model. Based on a fully distributed parallel paradigm, the code offloads all intensive workloads on GPUs. Other advancements, such as smart particle packing and no-slip boundary condition in complex pore geometries, are also implemented for the construction and the simulation of the realistic shale pores from 3D nanometer-resolution stack images. Our code is validated for accuracy and compared against the CPU counterpart for speedup. In our benchmark tests, the code delivers nearly perfect strong scaling and weak scaling (with up to 512 million particles) on up to 512 K20X GPUs on Oak Ridge National Laboratory's (ORNL) Titan supercomputer. Moreover, a single-GPU benchmark on ORNL's SummitDev and IBM's AC922 suggests that the host-to-device NVLink can boost performance over PCIe by a remarkable 40\%. Lastly, we demonstrate, through a flow simulation in realistic shale pores, that the CPU counterpart requires 840 Power9 cores to rival the performance delivered by our package with four V100 GPUs on ORNL's Summit architecture. This simulation package enables quick-turnaround and high-throughput mesoscopic numerical simulations for investigating complex flow phenomena in nano- to micro-porous rocks with realistic pore geometries

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

Resolving Load Balancing Issue of Grid Computing through Dynamic Approach

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A resource aware distributed LSI algorithm for scalable information retrieval

This thesis was submitted for the degree of Doctor of Philosophy and awarded by Brunel University.Latent Semantic Indexing (LSI) is one of the popular techniques in the information retrieval fields. Different from the traditional information retrieval techniques, LSI is not based on the keyword matching simply. It uses statistics and algebraic computations. Based on Singular Value Decomposition (SVD), the higher dimensional matrix is converted to a lower dimensional approximate matrix, of which the noises could be filtered. And also the issues of synonymy and polysemy in the traditional techniques can be overcome based on the investigations of the terms related with the documents. However, it is notable that LSI suffers a scalability issue due to the computing complexity of SVD. This thesis presents a resource aware distributed LSI algorithm MR-LSI which can solve the scalability issue using Hadoop framework based on the distributed computing model MapReduce. It also solves the overhead issue caused by the involved clustering algorithm. The evaluations indicate that MR-LSI can gain significant enhancement compared to the other strategies on processing large scale of documents. One remarkable advantage of Hadoop is that it supports heterogeneous computing environments so that the issue of unbalanced load among nodes is highlighted. Therefore, a load balancing algorithm based on genetic algorithm for balancing load in static environment is proposed. The results show that it can improve the performance of a cluster according to heterogeneity levels. Considering dynamic Hadoop environments, a dynamic load balancing strategy with varying window size has been proposed. The algorithm works depending on data selecting decision and modeling Hadoop parameters and working mechanisms. Employing improved genetic algorithm for achieving optimized scheduler, the algorithm enhances the performance of a cluster with certain heterogeneity levels

Crowd simulation and visualization

Large-scale simulation and visualization are essential topics in areas as different as sociology, physics, urbanism, training, entertainment among others. This kind of systems requires a vast computational power and memory resources commonly available in High Performance Computing HPC platforms. Currently, the most potent clusters have heterogeneous architectures with hundreds of thousands and even millions of cores. The industry trends inferred that exascale clusters would have thousands of millions. The technical challenges for simulation and visualization process in the exascale era are intertwined with difficulties in other areas of research, including storage, communication, programming models and hardware. For this reason, it is necessary prototyping, testing, and deployment a variety of approaches to address the technical challenges identified and evaluate the advantages and disadvantages of each proposed solution. The focus of this research is interactive large-scale crowd simulation and visualization. To exploit to the maximum the capacity of the current HPC infrastructure and be prepared to take advantage of the next generation. The project develops a new approach to scale crowd simulation and visualization on heterogeneous computing cluster using a task-based technique. Its main characteristic is hardware agnostic. It abstracts the difficulties that imply the use of heterogeneous architectures like memory management, scheduling, communications, and synchronization — facilitating development, maintenance, and scalability. With the goal of flexibility and take advantage of computing resources as best as possible, the project explores different configurations to connect the simulation with the visualization engine. This kind of system has an essential use in emergencies. Therefore, urban scenes were implemented as realistic as possible; in this way, users will be ready to face real events. Path planning for large-scale crowds is a challenge to solve, due to the inherent dynamism in the scenes and vast search space. A new path-finding algorithm was developed. It has a hierarchical approach which offers different advantages: it divides the search space reducing the problem complexity, it can obtain a partial path instead of wait for the complete one, which allows a character to start moving and compute the rest asynchronously. It can reprocess only a part if necessary with different levels of abstraction. A case study is presented for a crowd simulation in urban scenarios. Geolocated data are used, they were produced by mobile devices to predict individual and crowd behavior and detect abnormal situations in the presence of specific events. It was also address the challenge of combining all these individual’s location with a 3D rendering of the urban environment. The data processing and simulation approach are computationally expensive and time-critical, it relies thus on a hybrid Cloud-HPC architecture to produce an efficient solution. Within the project, new models of behavior based on data analytics were developed. It was developed the infrastructure to be able to consult various data sources such as social networks, government agencies or transport companies such as Uber. Every time there is more geolocation data available and better computation resources which allow performing analysis of greater depth, this lays the foundations to improve the simulation models of current crowds. The use of simulations and their visualization allows to observe and organize the crowds in real time. The analysis before, during and after daily mass events can reduce the risks and associated logistics costs.La simulación y visualización a gran escala son temas esenciales en áreas tan diferentes como la sociología, la física, el urbanismo, la capacitación, el entretenimiento, entre otros. Este tipo de sistemas requiere una gran capacidad de cómputo y recursos de memoria comúnmente disponibles en las plataformas de computo de alto rendimiento. Actualmente, los equipos más potentes tienen arquitecturas heterogéneas con cientos de miles e incluso millones de núcleos. Las tendencias de la industria infieren que los equipos en la era exascale tendran miles de millones. Los desafíos técnicos en el proceso de simulación y visualización en la era exascale se entrelazan con dificultades en otras áreas de investigación, incluidos almacenamiento, comunicación, modelos de programación y hardware. Por esta razón, es necesario crear prototipos, probar y desplegar una variedad de enfoques para abordar los desafíos técnicos identificados y evaluar las ventajas y desventajas de cada solución propuesta. El foco de esta investigación es la visualización y simulación interactiva de multitudes a gran escala. Aprovechar al máximo la capacidad de la infraestructura actual y estar preparado para aprovechar la próxima generación. El proyecto desarrolla un nuevo enfoque para escalar la simulación y visualización de multitudes en un clúster de computo heterogéneo utilizando una técnica basada en tareas. Su principal característica es que es hardware agnóstico. Abstrae las dificultades que implican el uso de arquitecturas heterogéneas como la administración de memoria, las comunicaciones y la sincronización, lo que facilita el desarrollo, el mantenimiento y la escalabilidad. Con el objetivo de flexibilizar y aprovechar los recursos informáticos lo mejor posible, el proyecto explora diferentes configuraciones para conectar la simulación con el motor de visualización. Este tipo de sistemas tienen un uso esencial en emergencias. Por lo tanto, se implementaron escenas urbanas lo más realistas posible, de esta manera los usuarios estarán listos para enfrentar eventos reales. La planificación de caminos para multitudes a gran escala es un desafío a resolver, debido al dinamismo inherente en las escenas y el vasto espacio de búsqueda. Se desarrolló un nuevo algoritmo de búsqueda de caminos. Tiene un enfoque jerárquico que ofrece diferentes ventajas: divide el espacio de búsqueda reduciendo la complejidad del problema, puede obtener una ruta parcial en lugar de esperar a la completa, lo que permite que un personaje comience a moverse y calcule el resto de forma asíncrona, puede reprocesar solo una parte si es necesario con diferentes niveles de abstracción. Se presenta un caso de estudio para una simulación de multitud en escenarios urbanos. Se utilizan datos geolocalizados producidos por dispositivos móviles para predecir el comportamiento individual y público y detectar situaciones anormales en presencia de eventos específicos. También se aborda el desafío de combinar la ubicación de todos estos individuos con una representación 3D del entorno urbano. Dentro del proyecto, se desarrollaron nuevos modelos de comportamiento basados ¿¿en el análisis de datos. Se creo la infraestructura para poder consultar varias fuentes de datos como redes sociales, agencias gubernamentales o empresas de transporte como Uber. Cada vez hay más datos de geolocalización disponibles y mejores recursos de cómputo que permiten realizar un análisis de mayor profundidad, esto sienta las bases para mejorar los modelos de simulación de las multitudes actuales. El uso de simulaciones y su visualización permite observar y organizar las multitudes en tiempo real. El análisis antes, durante y después de eventos multitudinarios diarios puede reducir los riesgos y los costos logísticos asociadosPostprint (published version

Analytical Modeling of High Performance Reconfigurable Computers: Prediction and Analysis of System Performance.

The use of a network of shared, heterogeneous workstations each harboring a Reconfigurable Computing (RC) system offers high performance users an inexpensive platform for a wide range of computationally demanding problems. However, effectively using the full potential of these systems can be challenging without the knowledge of the system’s performance characteristics. While some performance models exist for shared, heterogeneous workstations, none thus far account for the addition of Reconfigurable Computing systems. This dissertation develops and validates an analytic performance modeling methodology for a class of fork-join algorithms executing on a High Performance Reconfigurable Computing (HPRC) platform. The model includes the effects of the reconfigurable device, application load imbalance, background user load, basic message passing communication, and processor heterogeneity. Three fork-join class of applications, a Boolean Satisfiability Solver, a Matrix-Vector Multiplication algorithm, and an Advanced Encryption Standard algorithm are used to validate the model with homogeneous and simulated heterogeneous workstations. A synthetic load is used to validate the model under various loading conditions including simulating heterogeneity by making some workstations appear slower than others by the use of background loading. The performance modeling methodology proves to be accurate in characterizing the effects of reconfigurable devices, application load imbalance, background user load and heterogeneity for applications running on shared, homogeneous and heterogeneous HPRC resources. The model error in all cases was found to be less than five percent for application runtimes greater than thirty seconds and less than fifteen percent for runtimes less than thirty seconds. The performance modeling methodology enables us to characterize applications running on shared HPRC resources. Cost functions are used to impose system usage policies and the results of vii the modeling methodology are utilized to find the optimal (or near-optimal) set of workstations to use for a given application. The usage policies investigated include determining the computational costs for the workstations and balancing the priority of the background user load with the parallel application. The applications studied fall within the Master-Worker paradigm and are well suited for a grid computing approach. A method for using NetSolve, a grid middleware, with the model and cost functions is introduced whereby users can produce optimal workstation sets and schedules for Master-Worker applications running on shared HPRC resources

A Simple Method for Dynamic Scheduling in a Heterogeneous Computing System

A simple method for the dynamic scheduling on a heterogeneous computing system is proposed in this paper. It was implemented to minimize the parallel program execution time. The proposed method decomposes the program workload into computationally homogeneous subtasks, which may be of the different size, depending on the current load of each machine in a heterogeneous computing system