/pdf/scalable-molecular-dynamics-with-namd-3j7xyc70g4.pdf

Scalable Molecular Dynamics with NAMD

Author(s): Asanovic, K; Bodik, R; Catanzaro, B; Gebis, J; Husbands, P; Keutzer, K; Patterson, D; Plishker, W; Shalf, J; Williams, SW | Abstract: The recent switch to parallel microprocessors is a milestone in the history of computing. Industry has laid out a roadmap for multicore designs that preserves the programming paradigm of the past via binary compatibility and cache coherence. Conventional wisdom is now to double the number of cores on a chip with each silicon generation. A multidisciplinary group of Berkeley researchers met nearly two years to discuss this change. Our view is that this evolutionary approach to parallel hardware and software may work from 2 or 8 processor systems, but is likely to face diminishing returns as 16 and 32 processor systems are realized, just as returns fell with greater instruction-level parallelism. We believe that much can be learned by examining the success of parallelism at the extremes of the computing spectrum, namely embedded computing and high performance computing. This led us to frame the parallel landscape with seven questions, and to recommend the following: • The overarching goal should be to make it easy to write programs that execute efficiently on highly parallel computing systems • The target should be 1000s of cores per chip, as these chips are built from processing elements that are the most efficient in MIPS (Million Instructions per Second) per watt, MIPS per area of silicon, and MIPS per development dollar. • Instead of traditional benchmarks, use 13 “Dwarfs” to design and evaluate parallel programming models and architectures. (A dwarf is an algorithmic method that captures a pattern of computation and communication.) • “Autotuners” should play a larger role than conventional compilers in translating parallel programs. • To maximize programmer productivity, future programming models must be more human-centric than the conventional focus on hardware or applications. • To be successful, programming models should be independent of the number of processors. • To maximize application efficiency, programming models should support a wide range of data types and successful models of parallelism: task-level parallelism, word-level parallelism, and bit-level parallelism. 1 The Landscape of Parallel Computing Research: A View From Berkeley • Architects should not include features that significantly affect performance or energy if programmers cannot accurately measure their impact via performance counters and energy counters. • Traditional operating systems will be deconstructed and operating system functionality will be orchestrated using libraries and virtual machines. • To explore the design space rapidly, use system emulators based on Field Programmable Gate Arrays (FPGAs) that are highly scalable and low cost. Since real world applications are naturally parallel and hardware is naturally parallel, what we need is a programming model, system software, and a supporting architecture that are naturally parallel. Researchers have the rare opportunity to re-invent these cornerstones of computing, provided they simplify the efficient programming of highly parallel systems.

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The Landscape of Parallel Computing Research: A View from Berkeley

ABSTRA C T We simulate the assembly of a massive rich cluster and the formation of its constituent galaxies in a flat, low-density universe. Our most accurate model follows the collapse, the star formation history and the orbital motion of all galaxies more luminous than the Fornax dwarf spheroidal, while dark halo structure is tracked consistently throughout the cluster for all galaxies more luminous than the SMC. Within its virial radius this model contains about 2 10 7 dark matter particles and almost 5000 distinct dynamically resolved galaxies. Simulations of this same cluster at a variety of resolutions allow us to check explicitly for numerical convergence both of the dark matter structures produced by our new parallel N-body and substructure identification codes, and of the galaxy populations produced by the phenomenological models we use to follow cooling, star formation, feedback and stellar aging. This baryonic modelling is tuned so that our simulations reproduce the observed properties of isolated spirals outside clusters. Without further parameter adjustment our simulations then produce a luminosity function, a mass-to-light ratio, luminosity, number and velocity dispersion profiles, and a morphology ‐radius relation which are similar to those observed in real clusters. In particular, since our simulations follow galaxy merging explicitly, we can demonstrate that it accounts quantitatively for the observed cluster population of bulges and elliptical galaxies.

Populating a cluster of galaxies - I. Results at z=0

SUMMARY Since 1984, the Condor project has enabled ordinary users to do extraordinary computing. Today, the project continues to explore the social and technical problems of cooperative computing on scales ranging from the desktop to the world-wide computational Grid. In this paper, we provide the history and philosophy of the Condor project and describe how it has interacted with other projects and evolved along with the field of distributed computing. We outline the core components of the Condor system and describe how the technology of computing must correspond to social structures. Throughout, we reflect on the lessons of experience and chart the course travelled by research ideas as they grow into production systems. Copyright c � 2005 John Wiley & Sons, Ltd.

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Distributed computing in practice: the Condor experience

Ganglia is a scalable distributed monitoring system for high performance computing systems such as clusters and Grids. It is based on a hierarchical design targeted at federations of clusters. It relies on a multicast-based listen/announce protocol to monitor state within clusters and uses a tree of point-to-point connections amongst representative cluster nodes to federate clusters and aggregate their state. It leverages widely used technologies such as XML for data representation, XDR for compact, portable data transport, and RRDtool for data storage and visualization. It uses carefully engineered data structures and algorithms to achieve very low per-node overheads and high concurrency. The implementation is robust, has been ported to an extensive set of operating systems and processor architectures, and is currently in use on over 500 clusters around the world. This paper presents the design, implementation, and evaluation of Ganglia along with experience gained through real world deployments on systems of widely varying scale, configurations, and target application domains over the last two and a half years.

/pdf/the-ganglia-distributed-monitoring-system-design-3h3k67tte9.pdf

The ganglia distributed monitoring system: design, implementation, and experience

We present an updated version of the AFMPB package for fast calculation of molecular solvation-free energy. The main feature of the new version is the successful adoption of the DASHMM library, which enables AFMPB to operate on distributed memory computers. As a result, the new version can easily handle larger molecules or situations with higher accuracy requirements. To demonstrate the updated code, we applied the new version to a dengue virus system with more than one million atoms and a mesh with approximately 20 million triangles, and were able to reduce the time-to-solution from 10 hours reported in the previous release on a shared memory computer to less than 30 seconds on a Cray XC30 cluster using 12, 288 cores.

DASHMM Accelerated Adaptive Fast Multipole Poisson-Boltzmann Solver on Distributed Memory Architecture

Computational Aero Sciences and other numeric intensive computation disciplines demand computing throughputs substantially greater than the Teraflops scale systems only now becoming available. The related fields of fluids, structures, thermal, combustion, and dynamic controls are among the interdisciplinary areas that in combination with sufficient resolution and advanced adaptive techniques may force performance requirements towards Petaflops. This will be especially true for compute intensive models such as Navier-Stokes are or when such system models are only part of a larger design optimization computation involving many design points. Yet recent experience with conventional MPP configurations comprising commodity processing and memory components has shown that larger scale frequently results in higher programming difficulty and lower system efficiency. While important advances in system software and algorithms techniques have had some impact on efficiency and programmability for certain classes of problems, in general it is unlikely that software alone will resolve the challenges to higher scalability. As in the past, future generations of high-end computers may require a combination of hardware architecture and system software advances to enable efficient operation at a Petaflops level. The NASA led HTMT project has engaged the talents of a broad interdisciplinary team to develop a new strategy in high-end system architecture to deliver petaflops scale computing in the 2004/5 timeframe. The Hybrid-Technology, MultiThreaded parallel computer architecture incorporates several advanced technologies in combination with an innovative dynamic adaptive scheduling mechanism to provide unprecedented performance and efficiency within practical constraints of cost, complexity, and power consumption. The emerging superconductor Rapid Single Flux Quantum electronics can operate at 100 GHz (the record is 770 GHz) and one percent of the power required by convention semiconductor logic. Wave Division Multiplexing optical communications can approach a peak per fiber bandwidth of 1 Tbps and the new Data Vortex network topology employing this technology can connect tens of thousands of ports providing a bi-section bandwidth on the order of a Petabyte per second with latencies well below 100 nanoseconds, even under heavy loads. Processor-in-Memory (PIM) technology combines logic and memory on the same chip exposing the internal bandwidth of the memory row buffers at low latency. And holographic storage photorefractive storage technologies provide high-density memory with access a thousand times faster than conventional disk technologies. Together these technologies enable a new class of shared memory system architecture with a peak performance in the range of a Petaflops but size and power requirements comparable to today's largest Teraflops scale systems. To achieve high-sustained performance, HTMT combines an advanced multithreading processor architecture with a memory-driven coarse-grained latency management strategy called "percolation", yielding high efficiency while reducing the much of the parallel programming burden. This paper will present the basic system architecture characteristics made possible through this series of advanced technologies and then give a detailed description of the new percolation approach to runtime latency management.

HTMT-class Latency Tolerant Parallel Architecture for Petaflops Scale Computation

Special issue: Cluster 2001

This chapter contains sections titled: History of PBS, Using PBS, Installing PBS, Configuring PBS, Managing PBS, Troubleshooting

Thomas Sterling

Papers

DASHMM Accelerated Adaptive Fast Multipole Poisson-Boltzmann Solver on Distributed Memory Architecture

HTMT-class Latency Tolerant Parallel Architecture for Petaflops Scale Computation

Special issue: Cluster 2001

PBS: Portable Batch System

Neutron star evolutions using nuclear equations of state with a new execution model