Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

One of the greatest challenges faced by designers of digital systems is optimizing the communication and interconnection between system components. Interconnection networks offer an attractive and economical solution to this communication crisis and are fast becoming pervasive in digital systems. Current trends suggest that this communication bottleneck will be even more problematic when designing future generations of machines. Consequently, the anatomy of an interconnection network router and science of interconnection network design will only grow in importance in the coming years.

This book offers a detailed and comprehensive presentation of the basic principles of interconnection network design, clearly illustrating them with numerous examples, chapter exercises, and case studies. It incorporates hardware-level descriptions of concepts, allowing a designer to see all the steps of the process from abstract design to concrete implementation.

·Case studies throughout the book draw on extensive author experience in designing interconnection networks over a period of more than twenty years, providing real world examples of what works, and what doesn't.

·Tightly couples concepts with implementation costs to facilitate a deeper understanding of the tradeoffs in the design of a practical network.

·A set of examples and exercises in every chapter help the reader to fully understand all the implications of every design decision.

Table of Contents


Chapter 1 Introduction to Interconnection Networks 
1.1 Three Questions About Interconnection Networks 
1.2 Uses of Interconnection Networks 
1.3 Network Basics 
1.4 History 
1.5 Organization of this Book 

Chapter 2 A Simple Interconnection Network 
2.1 Network Specifications and Constraints 
2.2 Topology 
2.3 Routing 
2.4 Flow Control 
2.5 Router Design 
2.6 Performance Analysis 
2.7 Exercises 

Chapter 3 Topology Basics 
3.1 Nomenclature 
3.2 Traffic Patterns 
3.3 Performance 
3.4 Packaging Cost 
3.5 Case Study: The SGI Origin 2000 
3.6 Bibliographic Notes 
3.7 Exercises 

Chapter 4 Butterfly Networks 
4.1 The Structure of Butterfly Networks 
4.2 Isomorphic Butterflies 
4.3 Performance and Packaging Cost 
4.4 Path Diversity and Extra Stages 
4.5 Case Study: The BBN Butterfly 
4.6 Bibliographic Notes 
4.7 Exercises 

Chapter 5 Torus Networks 
5.1 The Structure of Torus Networks 
5.2 Performance 
5.3 Building Mesh and Torus Networks 
5.4 Express Cubes 
5.5 Case Study: The MIT J-Machine 
5.6 Bibliographic Notes 
5.7 Exercises 
Chapter 6 Non-Blocking Networks 
6.1 Non-Blocking vs. Non-Interfering Networks 
6.2 Crossbar Networks 
6.3 Clos Networks 
6.4 Benes Networks 
6.5 Sorting Networks 
6.6 Case Study: The Velio VC2002 (Zeus) Grooming Switch 
6.7 Bibliographic Notes 
6.8 Exercises 

Chapter 7 Slicing and Dicing 
7.1 Concentrators and Distributors 
7.2 Slicing and Dicing 
7.3 Slicing Multistage Networks 
7.4 Case Study: Bit Slicing in the Tiny Tera 
7.5 Bibliographic Notes 
7.6 Exercises 

Chapter 8 Routing Basics 
8.1 A Routing Example 
8.2 Taxonomy of Routing Algorithms 
8.3 The Routing Relation 
8.4 Deterministic Routing 
8.5 Case Study: Dimension-Order Routing in the Cray T3D 
8.6 Bibliographic Notes 
8.7 Exercises 

Chapter 9 Oblivious Routing 
9.1 Valiant's Randomized Routing Algorithm 
9.2 Minimal Oblivious Routing 
9.3 Load-Balanced Oblivious Routing 
9.4 Analysis of Oblivious Routing 
9.5 Case Study: Oblivious Routing in the
Avici Terabit Switch Router(TSR) 
9.6 Bibliographic Notes 
9.7 Exercises 

Chapter 10 Adaptive Routing 
10.1 Adaptive Routing Basics 
10.2 Minimal Adaptive Routing 
10.3 Fully Adaptive Routing 
10.4 Load-Balanced Adaptive Routing 
10.5 Search-Based Routing 
10.6 Case Study: Adaptive Routing in the
Thinking Machines CM-5 
10.7 Bibliographic Notes 
10.8 Exercises 

Chapter 11 Routing Mechanics 
11.1 Table-Based Routing 
11.2 Algorithmic Routing 
11.3 Case Study: Oblivious Source Routing in the
IBM Vulcan Network 
11.4 Bibliographic Notes 
11.5 Exercises 

Chapter 12 Flow Control Basics 
12.1 Resources and Allocation Units 
12.2 Bufferless Flow Control 
12.3 Circuit Switching 
12.4 Bibliographic Notes 
12.5 Exercises 

Chapter 13 Buffered Flow Control 
13.1 Packet-Buffer Flow Control 
13.2 Flit-Buffer Flow Control 
13.3 Buffer Management and Backpressure 
13.4 Flit-Reservation Flow Control 
13.5 Bibliographic Notes 
13.6 Exercises 

Chapter 14 Deadlock and Livelock 
14.1 Deadlock 
14.2 Deadlock Avoidance 
14.3 Adaptive Routing 
14.4 Deadlock Recovery 
14.5 Livelock 
14.6 Case Study: Deadlock Avoidance in the Cray T3E 
14.7 Bibliographic Notes 
14.8 Exercises 

Chapter 15 Quality of Service 
15.1 Service Classes and Service Contracts 
15.2 Burstiness and Network Delays 
15.3 Implementation of Guaranteed Services 
15.4 Implementation of Best-Effort Services 
15.5 Separation of Resources 
15.6 Case Study: ATM Service Classes 
15.7 Case Study: Virtual Networks in the Avici TSR 
15.8 Bibliographic Notes 
15.9 Exercises 

Chapter 16 Router Architecture 
16.1 Basic Router Architecture 
16.2 Stalls 
16.3 Closing the Loop with Credits 
16.4 Reallocating a Channel 
16.5 Speculation and Lookahead 
16.6 Flit and Credit Encoding 
16.7 Case Study: The Alpha 21364 Router 
16.8 Bibliographic Notes 
16.9 Exercises 

Chapter 17 Router Datapath Components 
17.1 Input Buffer Organization 
17.2 Switches 
17.3 Output Organization 
17.4 Case Study: The Datapath of the IBM Colony
Router 
17.5 Bibliographic Notes 
17.6 Exercises 

Chapter 18 Arbitration 
18.1 Arbitration Timing 
18.2 Fairness 
18.3 Fixed Priority Arbiter 
18.4 Variable Priority Iterative Arbiters 
18.5 Matrix Arbiter 
18.6 Queuing Arbiter 
18.7 Exercises 

Chapter 19 Allocation 
19.1 Representations
19.2 Exact Algorithms
19.3 Separable Allocators 
19.4 Wavefront Allocator 
19.5 Incremental vs. Batch Allocation 
19.6 Multistage Allocation 
19.7 Performance of Allocators 
19.8 Case Study: The Tiny Tera Allocator 
19.9 Bibliographic Notes 
19.10 Exercises

Chapter 20 Network Interfaces 
20.1 Processor-Network Interface 
20.2 Shared-Memory Interface 
20.3 Line-Fabric Interface 
20.4 Case Study: The MIT M-Machine Network Interface 
20.5 Bibliographic Notes 
20.6 Exercises 

Chapter 21 Error Control 411
21.1 Know Thy Enemy: Failure Modes and Fault Models 
21.2 The Error Control Process: Detection, Containment,
and Recovery 
21.3 Link Level Error Control 
21.4 Router Error Control 
21.5 Network-Level Error Control 
21.6 End-to-end Error Control 
21.7 Bibliographic Notes 
21.8 Exercises 

Chapter 22 Buses 
22.1 Bus Basics 
22.2 Bus Arbitration 
22.3 High Performance Bus Protocol 
22.4 From Buses to Networks 
22.5 Case Study: The PCI Bus 
22.6 Bibliographic Notes 
22.7 Exercises 

Chapter 23 Performance Analysis 
23.1 Measures of Interconnection Network Performance 
23.2 Analysis 
23.3 Validation
23.4 Case Study: Efficiency and Loss in the
BBN Monarch Network 
23.5 Bibliographic Notes 
23.6 Exercises 

Chapter 24 Simulation 
24.1 Levels of Detail 
24.2 Network Workloads 
24.3 Simulation Measurements 
24.4 Simulator Design 
24.5 Bibliographic Notes 
24.6 Exercises 

Chapter 25 Simulation Examples 495
25.1 Routing
25.2 Flow Control Performance 
25.3 Fault Tolerance 

Appendix A Nomenclature 
Appendix B Glossary 
Appendix C Network Simulator

Principles and Practices of Interconnection Networks

This is a thought piece on data-intensive science requirements for databases and science centers. It argues that peta-scale datasets will be housed by science centers that provide substantial storage and processing for scientists who access the data via smart notebooks. Next-generation science instruments and simulations will generate these peta-scale datasets. The need to publish and share data and the need for generic analysis and visualization tools will finally create a convergence on common metadata standards. Database systems will be judged by their support of these metadata standards and by their ability to manage and access peta-scale datasets. The procedural stream-of-bytes-file-centric approach to data analysis is both too cumbersome and too serial for such large datasets. Non-procedural query and analysis of schematized self-describing data is both easier to use and allows much more parallelism.

Scientific Data Management in the Coming Decade

https://pureadmin.qub.ac.uk/ws/files/134629726/paper_v2.pdf

Next generation cloud computing

The landscape of cloud computing has significantly changed over the last decade. Not only have more providers and service offerings crowded the space, but also cloud infrastructure that was traditionally limited to single provider data centers is now evolving. In this paper, we firstly discuss the changing cloud infrastructure and consider the use of infrastructure from multiple providers and the benefit of decentralising computing away from data centers. These trends have resulted in the need for a variety of new computing architectures that will be offered by future cloud infrastructure. These architectures are anticipated to impact areas, such as connecting people and devices, data-intensive computing, the service space and self-learning systems. Finally, we lay out a roadmap of challenges that will need to be addressed for realising the potential of next generation cloud systems.

Next Generation Cloud Computing: New Trends and Research Directions

The increasing computing requirements for GPUs (Graphics Processing Units) have favoured the design and marketing of commodity devices that nowadays can also be used to accelerate general purpose computing. Therefore, future high performance clusters intended for HPC (High Performance Computing) will likely include such devices. However, high-end GPU-based accelerators used in HPC feature a considerable energy consumption, so that attaching a GPU to every node of a cluster has a strong impact on its overall power consumption. In this paper we detail a framework that enables remote GPU acceleration in HPC clusters, thus allowing a reduction in the number of accelerators installed in the cluster. This leads to energy, acquisition, maintenance, and space savings.

rCUDA: Reducing the number of GPU-based accelerators in high performance clusters

We detail a complete and up-to-date GPGPU remote virtualization solution.We describe efficient mechanisms for remote GPU data transfers.We detail an optimized InfiniBand implementation of rCUDA communications.We provide an extensive experimental evaluation of remote GPU acceleration. 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.

/pdf/a-complete-and-efficient-cuda-sharing-solution-for-hpc-4etqumerci.pdf

A complete and efficient CUDA-sharing solution for HPC clusters

The high-performance computing domain is enriching with the inclusion of Networks-on-chip (NoCs) as a key component of many-core (CMPs or MPSoCs) architectures. NoCs face the communication scalability challenge while meeting tight power, area and latency constraints. Designers must address new challenges that were not present before. Defective components, the enhancement of application-level parallelism or power-aware techniques may break topology regularity, thus, efficient routing becomes a challenge.In this paper, uLBDR (Universal Logic-Based Distributed Routing) is proposed as an efficient logic-based mechanism that adapts to any irregular topology derived from 2D meshes, being an alternative to the use of routing tables (either at routers or at end-nodes). uLBDR requires a small set of configuration bits, thus being more practical than large routing tables implemented in memories. Several implementations of uLBDR are presented highlighting the trade-off between routing cost and coverage. The alternatives span from the previously proposed LBDR approach (with 30\% of coverage) to the uLBDR mechanism achieving full coverage. This comes with a small performance cost, thus exhibiting the trade-off between fault tolerance and performance.

Addressing Manufacturing Challenges with Cost-Efficient Fault Tolerant Routing

The hardware and software advances of Graphics Processing Units (GPUs) have favored the development of GPGPU (General-Purpose Computation on GPUs) and its adoption in many scientific, engineering, and industrial areas. Thus, GPUs are increasingly being introduced in high-performance computing systems as well as in datacenters. On the other hand, virtualization technologies are also receiving rising interest in these domains, because of their many benefits on acquisition and maintenance savings. There are currently several works on GPU virtualization. However, there is no standard solution allowing access to GPGPU capabilities from virtual machine environments like, e.g., VMware, Xen, VirtualBox, or KVM. Such lack of a standard solution is delaying the integration of GPGPU into these domains. In this paper, we propose a first step towards a general and open source approach for using GPGPU features within VMs. In particular, we describe the use of rCUDA, a GPGPU (General-Purpose Computation on GPUs) virtualization framework, to permit the execution of GPU-accelerated applications within virtual machines (VMs), thus enabling GPGPU capabilities on any virtualized environment. Our experiments with rCUDA in the context of KVM and VirtualBox on a system equipped with two NVIDIA GeForce 9800 GX2 cards illustrate the overhead introduced by the rCUDA middleware and prove the feasibility and scalability of this general virtualizing solution. Experimental results show that the overhead is proportional to the dataset size, while the scalability is similar to that of the native environment.

/pdf/enabling-cuda-acceleration-within-virtual-machines-using-wubzwl5q99.pdf

Enabling CUDA acceleration within virtual machines using rCUDA

Networks of workstations are rapidly emerging as a cost-effective alternative to parallel computers. Switch-based interconnects with irregular topology allow the wiring flexibility, scalability, and incremental expansion capability required in this environment. However, the irregularity also makes routing and deadlock avoidance on such systems quite complicated. In current proposals, many messages are routed following nonminimal paths, increasing latency and wasting resources. In this paper, we propose two general methodologies for the design of adaptive routing algorithms for networks with irregular topology. Routing algorithms designed according to these methodologies allow messages to follow minimal paths in most cases, reducing message latency and increasing network throughput. As an example of application, we propose two adaptive routing algorithms for ANI (previously known as Autonet). They can be implemented either by duplicating physical channels or by splitting each physical channel into two virtual channels. In the former case, the implementation does not require a new switch design. It only requires changing the routing tables and adding links in parallel with existing ones, taking advantage of spare switch ports. In the latter case, a new switch design is required, but the network topology is not changed. Evaluation results for several different tapologies and message distributions show that the new routing algorithms are able to increase throughput for random traffic by a factor of up to 4 with respect to the original up*/down* algorithm, also reducing latency significantly. For other message distributions, throughput is increased more than seven times. We also show that most of the improvement comes from the use of minimal routing.

Federico Silla

Papers

rCUDA: Reducing the number of GPU-based accelerators in high performance clusters

A complete and efficient CUDA-sharing solution for HPC clusters

Addressing Manufacturing Challenges with Cost-Efficient Fault Tolerant Routing

Enabling CUDA acceleration within virtual machines using rCUDA

High-performance routing in networks of workstations with irregular topology