Large scale ab-initio simulations of dislocations

We present a novel methodology to compute relaxed dislocations core configurations, and their energies in crystalline metallic materials using large-scale ab-intio simulations. The approach is based on MacroDFT, a coarse-grained density functional theory method that accurately computes the electronic structure with sub-linear scaling resulting in a tremendous reduction in cost. Due to its implementation in real-space, MacroDFT has the ability to harness petascale resources to study materials and alloys through accurate ab-initio calculations. Thus, the proposed methodology can be used to investigate dislocation cores and other defects where long range elastic effects play an important role, such as in dislocation cores, grain boundaries and near precipitates in crystalline materials. We demonstrate the method by computing the relaxed dislocation cores in prismatic dislocation loops and dislocation segments in magnesium (Mg). We also study the interaction energy with a line of Aluminum (Al) solutes. Our simulations elucidate the essential coupling between the quantum mechanical aspects of the dislocation core and the long range elastic fields that they generate. In particular, our quantum mechanical simulations are able to describe the logarithmic divergence of the energy in the far field as is known from classical elastic theory. In order to reach such scaling, the number of atoms in the simulation cell has to be exceedingly large, and cannot be achieved with the state-of-the-art density functional theory implementations

REPP-H: runtime estimation of power and performance on heterogeneous data centers

Modern data centers increasingly demand improved performance with minimal power consumption. Managing the power and performance requirements of the applications is challenging because these data centers, incidentally or intentionally, have to deal with server architecture heterogeneity [19], [22]. One critical challenge that data centers have to face is how to manage system power and performance given the different application behavior across multiple different architectures.This work has been supported by the EU FP7 program (Mont-Blanc 2, ICT-610402), by the Ministerio de Economia (CAP-VII, TIN2015-65316-P), and the Generalitat de Catalunya (MPEXPAR, 2014-SGR-1051). The material herein is based in part upon work supported by the US NSF, grant numbers ACI-1535232 and CNS-1305220.Peer ReviewedPostprint (author's final draft

Performance Characterization of Spark Workloads on Shared NUMA Systems

As the adoption of Big Data technologies becomes the norm in an increasing number of scenarios, there is also a growing need to optimize them for modern processors. Spark has gained momentum over the last few years among companies looking for high performance solutions that can scale out across different cluster sizes. At the same time, modern processors can be connected to large amounts of physical memory, in the range of up to few terabytes. This opens an enormous range of opportunities for runtimes and applications that aim to improve their performance by leveraging low latencies and high bandwidth provided by RAM. The result is that there are several examples today of applications that have started pushing the in-memory computing paradigm to accelerate tasks. To deliver such a large physical memory capacity, hardware vendors have leveraged Non-Uniform Memory Architectures (NUMA). This paper explores how Spark-based workloads are impacted by the effects of NUMA-placement decisions, how different Spark configurations result in changes in delivered performance, how the characteristics of the applications can be used to predict workload collocation conflicts, and how to improve performance by collocating workloads in scale-up nodes. We explore several workloads run on top of the IBM Power8 processor, and provide manual strategies that can leverage performance improvements up to 40% on Spark workloads when using smart processor-pinning and workload collocation strategies.This work is partially supported by the European Research Council (ERC) under the EU Horizon 2020 programme (GA 639595), the Spanish Ministry of Economy, Industry and Competitiveness (TIN2015-65316-P) and the Generalitat de Catalunya (2014-SGR-1051).Postprint (author's final draft

Forecasting the cost of processing multi-join queries via hashing for main-memory databases (Extended version)

Database management systems (DBMSs) carefully optimize complex multi-join queries to avoid expensive disk I/O. As servers today feature tens or hundreds of gigabytes of RAM, a significant fraction of many analytic databases becomes memory-resident. Even after careful tuning for an in-memory environment, a linear disk I/O model such as the one implemented in PostgreSQL may make query response time predictions that are up to 2X slower than the optimal multi-join query plan over memory-resident data. This paper introduces a memory I/O cost model to identify good evaluation strategies for complex query plans with multiple hash-based equi-joins over memory-resident data. The proposed cost model is carefully validated for accuracy using three different systems, including an Amazon EC2 instance, to control for hardware-specific differences. Prior work in parallel query evaluation has advocated right-deep and bushy trees for multi-join queries due to their greater parallelization and pipelining potential. A surprising finding is that the conventional wisdom from shared-nothing disk-based systems does not directly apply to the modern shared-everything memory hierarchy. As corroborated by our model, the performance gap between the optimal left-deep and right-deep query plan can grow to about 10X as the number of joins in the query increases.Comment: 15 pages, 8 figures, extended version of the paper to appear in SoCC'1

Adaptive runtime techniques for power and resource management on multi-core systems

Energy-related costs are among the major contributors to the total cost of ownership of data centers and high-performance computing (HPC) clusters. As a result, future data centers must be energy-efficient to meet the continuously increasing computational demand. Constraining the power consumption of the servers is a widely used approach for managing energy costs and complying with power delivery limitations. In tandem, virtualization has become a common practice, as virtualization reduces hardware and power requirements by enabling consolidation of multiple applications on to a smaller set of physical resources. However, administration and management of data center resources have become more complex due to the growing number of virtualized servers installed in data centers. Therefore, designing autonomous and adaptive energy efficiency approaches is crucial to achieve sustainable and cost-efficient operation in data centers. Many modern data centers running enterprise workloads successfully implement energy efficiency approaches today. However, the nature of multi-threaded applications, which are becoming more common in all computing domains, brings additional design and management challenges. Tackling these challenges requires a deeper understanding of the interactions between the applications and the underlying hardware nodes. Although cluster-level management techniques bring significant benefits, node-level techniques provide more visibility into application characteristics, which can then be used to further improve the overall energy efficiency of the data centers. This thesis proposes adaptive runtime power and resource management techniques on multi-core systems. It demonstrates that taking the multi-threaded workload characteristics into account during management significantly improves the energy efficiency of the server nodes, which are the basic building blocks of data centers. The key distinguishing features of this work are as follows: We implement the proposed runtime techniques on state-of-the-art commodity multi-core servers and show that their energy efficiency can be significantly improved by (1) taking multi-threaded application specific characteristics into account while making resource allocation decisions, (2) accurately tracking dynamically changing power constraints by using low-overhead application-aware runtime techniques, and (3) coordinating dynamic adaptive decisions at various layers of the computing stack, specifically at system and application levels. Our results show that efficient resource distribution under power constraints yields energy savings of up to 24% compared to existing approaches, along with the ability to meet power constraints 98% of the time for a diverse set of multi-threaded applications

Locality Enhancement and Dynamic Optimizations on Multi-Core and GPU

Enhancing the match between software executions and hardware features is key to computing efficiency. The match is a continuously evolving and challenging problem. This dissertation focuses on the development of programming system support for exploiting two key features of modern hardware development: the massive parallelism of emerging computational accelerators such as Graphic Processing Units (GPU), and the non-uniformity of cache sharing in modern multicore processors. They are respectively driven by the important role of accelerators in today\u27s general-purpose computing and the ultimate importance of memory performance. This dissertation particularly concentrates on optimizing control flows and memory references, at both compilation and execution time, to tap into the full potential of pure software solutions in taking advantage of the two key hardware features.;Conditional branches cause divergences in program control flows, which may result in serious performance degradation on massively data-parallel GPU architectures with Single Instruction Multiple Data (SIMD) parallelism. On such an architecture, control divergence may force computing units to stay idle for a substantial time, throttling system throughput by orders of magnitude. This dissertation provides an extensive exploration of the solution to this problem and presents program level transformations based upon two fundamental techniques --- thread relocation and data relocation. These two optimizations provide fundamental support for swapping jobs among threads so that the control flow paths of threads converge within every SIMD thread group.;In memory performance, this dissertation concentrates on two aspects: the influence of nonuniform sharing on multithreading applications, and the optimization of irregular memory references on GPUs. In shared cache multicore chips, interactions among threads are complicated due to the interplay of cache contention and synergistic prefetching. This dissertation presents the first systematic study on the influence of non-uniform shared cache on contemporary parallel programs, reveals the mismatch between the software development and underlying cache sharing hierarchies, and further demonstrates it by proposing and applying cache-sharing-aware data transformations that bring significant performance improvement. For the second aspect, the efficiency of GPU accelerators is sensitive to irregular memory references, which refer to the memory references whose access patterns remain unknown until execution time (e.g., A[P[i]]). The root causes of the irregular memory reference problem are similar to that of the control flow problem, while in a more general and complex form. I developed a framework, named G-Streamline, as a unified software solution to dynamic irregularities in GPU computing. It treats both types of irregularities at the same time in a holistic fashion, maximizing the whole-program performance by resolving conflicts among optimizations