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See detailThe XDEM Multi-physics and Multi-scale Simulation Technology: Review on DEM-CFD Coupling, Methodology and Engineering Applications
Peters, Bernhard UL; Baniasadi, Maryam UL; Baniasadi, Mehdi UL et al

in Particuology (in press)

The XDEM multi-physics and multi-scale simulation platform roots in the Ex- tended Discrete Element Method (XDEM) and is being developed at the In- stitute of Computational Engineering at the University ... [more ▼]

The XDEM multi-physics and multi-scale simulation platform roots in the Ex- tended Discrete Element Method (XDEM) and is being developed at the In- stitute of Computational Engineering at the University of Luxembourg. The platform is an advanced multi- physics simulation technology that combines flexibility and versatility to establish the next generation of multi-physics and multi-scale simulation tools. For this purpose the simulation framework relies on coupling various predictive tools based on both an Eulerian and Lagrangian approach. Eulerian approaches represent the wide field of continuum models while the Lagrange approach is perfectly suited to characterise discrete phases. Thus, continuum models include classical simulation tools such as Computa- tional Fluid Dynamics (CFD) or Finite Element Analysis (FEA) while an ex- tended configuration of the classical Discrete Element Method (DEM) addresses the discrete e.g. particulate phase. Apart from predicting the trajectories of individual particles, XDEM extends the application to estimating the thermo- dynamic state of each particle by advanced and optimised algorithms. The thermodynamic state may include temperature and species distributions due to chemical reaction and external heat sources. Hence, coupling these extended features with either CFD or FEA opens up a wide range of applications as diverse as pharmaceutical industry e.g. drug production, agriculture food and processing industry, mining, construction and agricultural machinery, metals manufacturing, energy production and systems biology. [less ▲]

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See detailSecurity, reliability and regulation compliance in Ultrascale Computing System
Bouvry, Pascal UL; Varrette, Sébastien UL; Wasim, Muhammad Umer UL et al

in Carretero, J.; Jeannot, E. (Eds.) Ultrascale Computing Systems (2018)

Ultrascale Computing Systems (UCSs) are envisioned as large-scale complex systems joining parallel and distributed computing systems that will be two to three orders of magnitude larger than today’s ... [more ▼]

Ultrascale Computing Systems (UCSs) are envisioned as large-scale complex systems joining parallel and distributed computing systems that will be two to three orders of magnitude larger than today’s systems (considering the number of Central Process Unit (CPU) cores). It is very challenging to find sustainable solutions for UCSs due to their scale and a wide range of possible applications and involved technologies. For example, we need to deal with heterogeneity and cross fertilization among HPC, large-scale distributed systems, and big data management. One of the challenges regarding sustainable UCSs is resilience. Another one, which attracted less interest in the literature but becomes more and more crucial with the expected convergence with the Cloud computing paradigm, is the notion of regulation in such system to assess the Quality of Service (QoS) and Service Level Agreement (SLA) proposed for the use of these platforms. This chapter covers both aspects through the reproduction of two articles: [1] and [2]. [less ▲]

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See detailVerlet buffer for broad phase interaction detection in Discrete Element Method
Mainassara Chekaraou, Abdoul Wahid UL; Rousset, Alban UL; Besseron, Xavier UL et al

Poster (2018, September 24)

The Extended Discrete Element Method (XDEM) is a novel and innovative numerical simulation technique that extends the dynamics of granular materials or particles as described through the classical ... [more ▼]

The Extended Discrete Element Method (XDEM) is a novel and innovative numerical simulation technique that extends the dynamics of granular materials or particles as described through the classical discrete element method (DEM) by additional properties such as the thermodynamic state, stress/strain for each particle. Such DEM simulations used by industries to set up their experimental processes are complexes and heavy in computation time. Therefore, simulations have to be precise, efficient and fast in order to be able to process hundreds of millions of particles. To tackle this issue, such DEM simulations are usually parallelized with MPI. One of the most expensive computation parts of a DEM simulation is the collision detection of particles. It is classically divided into two steps: the broad phase and the narrow phase. The broad phase uses simplified bounding volumes to perform an approximated but fast collision detection. It returns a list of particle pairs that could interact. The narrow phase is applied to the result of the broad phase and returns the exact list of colliding particles. The goal of this research is to apply a Verlet buffer method to (X)DEM simulations regardless of which broad phase algorithm is used. We rely on the fact that such DEM simulations are temporal coherent: the neighborhood only changes slightly from the last time-step to the current time-step. We use the Verlet buffer method to extend the list of pairs returned by the broad phase by stretching the particles bounding volume with an extension range. This allows re-using the result of the broad phase for several time-steps before an update is required once again and thereby its reduce the number of times the broad phase is executed. We have implemented a condition based on particles displacements to ensure the validity of the broad phase: a new one is executed to update the list of colliding particles only when necessary. This guarantees identical results because approximations introduced in the broad phase by our approach are corrected in the narrow phase which is executed at every time-steps anyway. We perform an extensive study to evaluate the influence of the Verlet extension range on the performance of the execution in terms of computation time and memory consumption. We consider different test-cases, partitioners (ORB, Zoltan, METIS, SCOTCH, ...), broad phase algorithms (Link cell, Sweep and prune, ...) and grid configurations (fine, coarse), sequential and parallel (up to 280 cores). While a larger Verlet buffer increases the cost of the broad phase and narrow phase, it also allows skipping a significant number of broad phase execution (> 99 \%). As a consequence, our first results show that this approach can speeds up the total .execution time up to a factor of 5 for sequential executions, and up to a factor of 3 parallel executions on 280 cores while maintaining a reasonable memory consumption. [less ▲]

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See detailA co-located partitions strategy for parallel CFD-DEM couplings
Pozzetti, Gabriele UL; Besseron, Xavier UL; Rousset, Alban UL et al

in Advanced Powder Technology (2018)

In this work, a new partition-collocation strategy for the parallel execution of CFD–DEM couplings is investigated. Having a good parallel performance is a key issue for an Eulerian-Lagrangian software ... [more ▼]

In this work, a new partition-collocation strategy for the parallel execution of CFD–DEM couplings is investigated. Having a good parallel performance is a key issue for an Eulerian-Lagrangian software that aims to be applied to solve industrially significant problems, as the computational cost of these couplings is one of their main drawback. The approach presented here consists in co-locating the overlapping parts of the simulation domain of each software on the same MPI process, in order to reduce the cost of the data exchanges. It is shown how this strategy allows reducing memory consumption and inter-process communication between CFD and DEM to a minimum and therefore to overcome an important parallelization bottleneck identified in the literature. Three benchmarks are proposed to assess the consistency and scalability of this approach. A coupled execution on 280 cores shows that less than 0.1% of the time is used to perform inter-physics data exchange. [less ▲]

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See detailHybrid MPI+OpenMP Implementation of eXtended Discrete Element Method
Mainassara Chekaraou, Abdoul Wahid UL; Rousset, Alban UL; Besseron, Xavier UL et al

in Proc. of the 9th Workshop on Applications for Multi-Core Architectures (WAMCA'18), part of 30th Intl. Symp. on Computer Architecture and High Performance Computing (SBAC-PAD 2018) (2018, September)

The Extended Discrete Element Method (XDEM) is a novel and innovative numerical simulation technique that ex- tends classical Discrete Element Method (DEM) (which simulates the motion of granular material ... [more ▼]

The Extended Discrete Element Method (XDEM) is a novel and innovative numerical simulation technique that ex- tends classical Discrete Element Method (DEM) (which simulates the motion of granular material), by additional properties such as the chemical composition, thermodynamic state, stress/strain for each particle. It has been applied successfully to numerous industries involving the processing of granular materials such as sand, rock, wood or coke [16], [17]. In this context, computational simulation with (X)DEM has become a more and more essential tool for researchers and scientific engineers to set up and explore their experimental processes. However, increasing the size or the accuracy of a model requires the use of High Performance Computing (HPC) platforms over a parallelized implementation to accommodate the growing needs in terms of memory and computation time. In practice, such a parallelization is traditionally obtained using either MPI (distributed memory computing), OpenMP (shared memory computing) or hybrid approaches combining both of them. In this paper, we present the results of our effort to implement an OpenMP version of XDEM allowing hybrid MPI+OpenMP simulations (XDEM being already parallelized with MPI). Far from the basic OpenMP paradigm and recommendations (which simply summarizes by decorating the main computation loops with a set of OpenMP pragma), the OpenMP parallelization of XDEM required a fundamental code re-factoring and careful tuning in order to reach good performance. There are two main reasons for those difficulties. Firstly, XDEM is a legacy code devel- oped for more than 10 years, initially focused on accuracy rather than performance. Secondly, the particles in a DEM simulation are highly dynamic: they can be added, deleted and interaction relations can change at any timestep of the simulation. Thus this article details the multiple layers of optimization applied, such as a deep data structure profiling and reorganization, the usage of fast multithreaded memory allocators and of advanced process/thread-to-core pinning techniques. Experimental results evaluate the benefit of each optimization individually and validate the implementation using a real-world application executed on the HPC platform of the University of Luxembourg. Finally, we present our Hybrid MPI+OpenMP results with a 15%-20% performance gain and how it overcomes scalability limits (by increasing the number of compute cores without dropping of performances) of XDEM-based pure MPI simulations. [less ▲]

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See detailParallel Coupling of CFD-DEM simulations
Pozzetti, Gabriele UL; Besseron, Xavier UL; Rousset, Alban UL et al

Presentation (2018, August)

Eulerian-Lagrangian couplings are nowadays widely used to address engineering and technical problems. In particular, CFD-DEM couplings have been successfully applied to study several configurations ... [more ▼]

Eulerian-Lagrangian couplings are nowadays widely used to address engineering and technical problems. In particular, CFD-DEM couplings have been successfully applied to study several configurations ranging from mechanical, to chemical and environmental engineering. However, such simulations are normally very computationally intensive, and the execution time represents a major issue for the applicability of this numerical approach to complex scenarios. With this work, we introduce a novel coupling approach aiming at improving the performance of the parallel CFD-DEM simulations. This strategy relies on two points. First, we propose a new partition-collocation strategy for the parallel execution of CFD–DEM couplings, which can considerably reduce the amount of inter-process communication between the CFD and DEM parts. However, this strategy imposes some alignment constraints on the CFD mesh. Secondly, we adopt a dual-grid multiscale scheme for the CFD-DEM coupling, that is known to offer better numerical properties, and that allows us to obtain more flexibility on the domain partitioning overcoming the alignment constraints. We assess the correctness and performance of our approach on elementary benchmarks and at a large scale with a realistic test-case. The results show a significant performance improvement compared to other state-of-art CFD-DEM couplings presented in the literature. [less ▲]

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See detailHigh Performance Computing and Big Data analytics in Luxembourg: Overview and Challenges in the EuroHPC horizon
Besseron, Xavier UL; Varrette, Sébastien UL

Presentation (2018, August)

Accelerating modelling and simulation in the data deluge era requires the appropriate hardware and infrastructure at scale. The University of Luxembourg is active since 2007 to develop its own ... [more ▼]

Accelerating modelling and simulation in the data deluge era requires the appropriate hardware and infrastructure at scale. The University of Luxembourg is active since 2007 to develop its own infrastructure and expertise in the HPC and BD domains. The current state of developments will be briefly reviewed in the context of the national and European HPC strategy in which Luxembourg is starting to play a role. [less ▲]

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See detailHydrodynamic Analysis of Gas-Liquid-Liquid-Solid Reactors using the XDEM Numerical Approach
Baniasadi, Maryam UL; Peters, Bernhard UL; Baniasadi, Mehdi UL et al

in Canadian Journal of Chemical Engineering (2018)

Multiphase reactors are abundantly used in many industries. Among them, few reactors deal with four phases called gas-liquid-liquid-solid systems, which received less attention due to their complex ... [more ▼]

Multiphase reactors are abundantly used in many industries. Among them, few reactors deal with four phases called gas-liquid-liquid-solid systems, which received less attention due to their complex situation. Numerical study of such complex systems is not easy and requires loads of computational effort. In this study, a discrete-continuous numerical model known as eXtended discrete element method (XDEM) is proposed to investigate the hydrodynamic behaviour of fluid phases passing through the packed bed of solid particles. This model is applied to the dripping zone of a blast furnace. In this zone, two distinct liquid phases, namely liquid iron and slag, flow through a pile of coke particles while exchanging momentum. In this work, besides the solid-fluid and gas-liquid interactions, the liquid-liquid interactions are also studied and the phases' mutual effects are discussed. In addition, a sensitivity study on the slag viscosity is performed, which shows the importance of liquid phase properties on the system behaviour. The results evaluation shows that the liquid iron accelerates the downward flow of the slag and the slag decelerates the downward flow of the liquid iron phase due to the resistance force caused by their relative velocity. [less ▲]

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See detailRapidRMSD: Rapid determination of RMSDs corresponding to motions of flexible molecules
Neveu, Emilie; Popov, Petr; Hoffmann, Alexandre et al

in Bioinformatics (2018)

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See detailA Parallel Multiscale DEM-VOF Method For Large-Scale Simulations Of Three-Phase Flows
Pozzetti, Gabriele UL; Besseron, Xavier UL; Rousset, Alban UL et al

in Proceedings of ECCM-ECFD 2018 (2018)

A parallel dual-grid multiscale DEM-VOF coupling is here investigated. Dual- grid multiscale couplings have been recently used to address different engineering problems involving the interaction between ... [more ▼]

A parallel dual-grid multiscale DEM-VOF coupling is here investigated. Dual- grid multiscale couplings have been recently used to address different engineering problems involving the interaction between granular phases and complex fluid flows. Nevertheless, previous studies did not focus on the parallel performance of such a coupling and were, therefore, limited to relatively small applications. In this contribution, we propose an insight into the performance of the dual-grid multiscale DEM-VOF method for three- phase flows when operated in parallel. In particular,we focus on a famous benchmark case for three-phase flows and assess the influence of the partitioning algorithm on the scalability of the dual-grid algorithm. [less ▲]

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See detailA parallel dual-grid multiscale approach to CFD-DEM couplings
Pozzetti, Gabriele UL; Jasak, Hrvoje; Besseron, Xavier UL et al

E-print/Working paper (2018)

In this work, a new parallel dual-grid multiscale approach for CFD-DEM couplings is investigated. Dual- grid multiscale CFD-DEM couplings have been recently developed and successfully adopted in different ... [more ▼]

In this work, a new parallel dual-grid multiscale approach for CFD-DEM couplings is investigated. Dual- grid multiscale CFD-DEM couplings have been recently developed and successfully adopted in different applications still, an efficient parallelization for such a numerical method represents an open issue. Despite its ability to provide grid convergent solutions and more accurate results than standard CFD-DEM couplings, this young numerical method requires good parallel performances in order to be applied to large-scale problems and, therefore, extend its range of application. The parallelization strategy here proposed aims to take advantage of the enhanced complexity of a dual-grid coupling to gain more flexibility in the domain partitioning while keeping a low inter-process communication cost. In particular, it allows avoiding inter- process communication between CFD and DEM software and still allows adopting complex partitioning strategies thanks to an optimized grid-based communication. It is shown how the parallelized multiscale coupling holds all its natural advantages over a mono-scale coupling and can also have better parallel performance. Three benchmark cases are presented to assess the accuracy and performance of the strategy. It is shown how the proposed method allows maintaining good parallel performance when operated over 1000 processes. [less ▲]

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See detailOn the performance of an overlapping-domain parallelization strategy for Eulerian-Lagrangian Multiphysics software
Pozzetti, Gabriele UL; Besseron, Xavier UL; Rousset, Alban UL et al

in AIP Conference Proceedings ICNAAM 2017 (2017, September)

In this work, a strategy for the parallelization of a two-way CFD-DEM coupling is investigated. It consists on adopting balanced overlapping partitions for the CFD and the DEM domains, that aims to reduce ... [more ▼]

In this work, a strategy for the parallelization of a two-way CFD-DEM coupling is investigated. It consists on adopting balanced overlapping partitions for the CFD and the DEM domains, that aims to reduce the memory consumption and inter-process communication between CFD and DEM. Two benchmarks are proposed to assess the consistency and scalability of this approach, coupled execution on 252 cores shows that less than 1\% of time is used to perform inter-physics data exchange. [less ▲]

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See detailParallelizing XDEM: Load-balancing policies and efficiency, a study
Rousset, Alban UL; Besseron, Xavier UL; Peters, Bernhard UL

Scientific Conference (2017, September)

In XDEM, the simulation domain is geometrically decomposed in regular fixed-size cells that are used to distribute the workload between the processes. The role of the partitioning algorithm is to ... [more ▼]

In XDEM, the simulation domain is geometrically decomposed in regular fixed-size cells that are used to distribute the workload between the processes. The role of the partitioning algorithm is to distribute the cells among all the processes in order to balance the workload. To accomplish this task, the partitioning algorithm relies on a computing/communication cost that has been estimated for each cell. A proper estimation of these costs is fundamental to obtain pertinent results during this phase. The study in the work is twofold. First, we integrate five partitioning algorithms (ORB, RCB, RIB, kway and PhG) in the XDEM framework [1]. Most of these algorithms are implemented within the Zoltan library [2], a parallel framework for partitioning and ordering problems. Secondly, we propose different policies to estimate the computing cost and communication cost of the different cells composing the simulation domain. Then, we present an experimental evaluation and a performance comparison of these partitioning algorithms and cost-estimation policies on a large scale parallel execution of XDEM running on the HPC platform of the University of Luxembourg. Finally, after explaining the pros and cons of each partitioning algorithms and cost-estimation policies, we discuss on the best choices to adopt depending on the simulation case. [less ▲]

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See detailComparing Broad-Phase Interaction Detection Algorithms for Multiphysics DEM Applications
Rousset, Alban UL; Mainassara Chekaraou, Abdoul Wahid UL; Liao, Yu-Chung UL et al

in AIP Conference Proceedings ICNAAM 2017 (2017, September)

Collision detection is an ongoing source of research and optimization in many fields including video-games and numerical simulations [6, 7, 8]. The goal of collision detection is to report a geometric ... [more ▼]

Collision detection is an ongoing source of research and optimization in many fields including video-games and numerical simulations [6, 7, 8]. The goal of collision detection is to report a geometric contact when it is about to occur or has actually occurred. Unfortunately, detailed and exact collision detection for large amounts of objects represent an immense amount of computations, naively n 2 operation with n being the number of objects [9]. To avoid and reduce these expensive computations, the collision detection is decomposed in two phases as it shown on Figure 1: the Broad-Phase and the Narrow-Phase. In this paper, we focus on Broad-Phase algorithm in a large dynamic three-dimensional environment. We studied two kinds of Broad-Phase algorithms: spatial partitioning and spatial sorting. Spatial partitioning techniques operate by dividing space into a number of regions that can be quickly tested against each object. Two types of spatial partitioning will be considered: grids and trees. The grid-based algorithms consist of a spatial partitioning processing by dividing space into regions and testing if objects overlap the same region of space. And this reduces the number of pairwise to test. The tree-based algorithms use a tree structure where each node spans a particular space area. This reduces the pairwise checking cost because only tree leaves are checked. The spatial sorting based algorithm consists of a sorted spatial ordering of objects. Axis-Aligned Bounding Boxes (AABBs) are projected onto x, y and z axes and put into sorted lists. By sorting projection onto axes, two objects collide if and only if they collide on the three axes. This axis sorting reduces the number of pairwise to tested by reducing the number of tests to perform to only pairs which collide on at least one axis. For this study, ten different Broad-Phase collision detection algorithms or framework have been considered. The Bullet [6], CGAL [10, 11] frameworks have been used. Concerning the implemented algorithms most of them come from papers or given implementation. [less ▲]

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See detailModeling of the biomass combustion on a forward acting grate using XDEM
Mahmoudi, Amir Houshang UL; Besseron, Xavier UL; Hoffmann, F. et al

in Chemical Engineering Science (2016), 142

The grate firing system is one of the most common ways for the combustion of biomass because it is able to burn a broad range of fuels with only little or even no requirement for fuel preparation. In ... [more ▼]

The grate firing system is one of the most common ways for the combustion of biomass because it is able to burn a broad range of fuels with only little or even no requirement for fuel preparation. In order to improve the fuel combustion efficiency, it is important to understand the details of the thermochemical process in such furnaces. However, the process is very complex due to many involved physical and chemical phenomena such as drying, pyrolysis, char combustion, gas phase reaction, two phase flow and many more. The main objective of this work is to study precisely the involved processes in biomass combustion on a forward acting grate and provide a detailed insight into the local and global conversion phenomena. For this purpose, XDEM as an Euler-Lagrange model is used, in which the fluid phase is a continuous phase and each particle is tracked with a Lagrangian approach. The model has been compared with experimental data. Very good agreements between simulation and measurement have been achieved, proving the ability of the model to predict the biomass combustion under study on the grate. © 2015 Elsevier Ltd. [less ▲]

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See detailHPC or the Cloud: a cost study over an XDEM Simulation
Emeras, Joseph; Besseron, Xavier UL; Varrette, Sébastien UL et al

in Proc. of the 7th International Supercomputing Conference in Mexico (ISUM 2016) (2016)

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See detailNumerical study of the influence of particle size and packing on pyrolysis products using XDEM
Mahmoudi, Amir Houshang UL; Hoffmann, F.; Peters, Bernhard UL et al

in International Communications in Heat & Mass Transfer (2016), 71

Conversion of biomass as a renewable source of energy is one of the most challenging topics in industry and academy. Numerical models may help designers to understand better the details of the involved ... [more ▼]

Conversion of biomass as a renewable source of energy is one of the most challenging topics in industry and academy. Numerical models may help designers to understand better the details of the involved processes within the reactor, to improve process control and to increase the efficiency of the boilers. In this work, XDEM as an Euler-Lagrange model is used to predict the heat-up, drying and pyrolysis of biomass in a packed bed of spherical biomass particles. The fluid flow through the void space of a packed bed (which is formed by solid particles) is modeled as three-dimensional flow through a porous media using a continuous approach. The solid phase forming the packed bed is represented by individual, discrete particles which are described by a Lagrangian approach. On the particle level, distributions of temperature and species within a single particle are accounted for by a system of one-dimensional and transient conservation equations. The model is compared to four sets of experimental data from independent research groups. Good agreements with all experimental data are achieved, proving reliability of the used numerical methodology. The proposed model is used to investigate the impact of particle size in combination with particle packing on the char production. For this purpose, three setups of packed beds differing in particle size and packing mode are studied under the same process conditions. The predicted results show that arranging the packed bed in layers of small and large particles may increase the final average char yield for the entire bed by 46 %. © 2015 Elsevier B.V. [less ▲]

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See detailPerformance Evaluation of the XDEM framework on the OpenStack Cloud Computing Middleware
Besseron, Xavier UL; Plugaru, Valentin UL; Mahmoudi, Amir Houshang UL et al

in Proceedings of the Fourth International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering (2015, February)

As Cloud Computing services become ever more prominent, it appears necessary to assess the efficiency of these solutions. This paper presents a performance evaluation of the OpenStack Cloud Computing ... [more ▼]

As Cloud Computing services become ever more prominent, it appears necessary to assess the efficiency of these solutions. This paper presents a performance evaluation of the OpenStack Cloud Computing middleware using our XDEM application simulating the pyrolysis of biomass as a benchmark. We propose a systematic study based on a fully automated benchmarking framework to evaluate 3 different configurations: Native (i.e. no virtualization), OpenStack with KVM and XEN hypervisors. Our approach features the following advantages: real user application, the fair comparison using the same hardware, the large scale distributed execution, while fully automated and reproducible. Experiments has been run on two different clusters, using up to 432 cores. Results show a moderate overhead for sequential execution and a significant penalty for distributed execution under the Cloud middleware. The overhead on multiple nodes is between 10% and 30% for OpenStack/KVM and 30% and 60% for OpenStack/XEN. [less ▲]

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See detailAssessing Heat Transfer Through Walls Of Packed Bed Reactors By An Innovative Particle-Resolved Approach
Peters, Bernhard UL; Singhal, A.; Besseron, Xavier UL et al

in 18th IFRF Member's Conference (2015)

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