Multi-Architecture Monte-Carlo (MC) Simulation of Soft Coarse-Grained Polymeric Materials: SOft coarse grained Monte-carlo Acceleration (SOMA)

Multi-component polymer systems are important for the development of new materials because of their ability to phase-separate or self-assemble into nano-structures. The Single-Chain-in-Mean-Field (SCMF) algorithm in conjunction with a soft, coarse-grained polymer model is an established technique to investigate these soft-matter systems. Here we present an im- plementation of this method: SOft coarse grained Monte-carlo Accelera- tion (SOMA). It is suitable to simulate large system sizes with up to billions of particles, yet versatile enough to study properties of different kinds of molecular architectures and interactions. We achieve efficiency of the simulations commissioning accelerators like GPUs on both workstations as well as supercomputers. The implementa- tion remains flexible and maintainable because of the implementation of the scientific programming language enhanced by OpenACC pragmas for the accelerators. We present implementation details and features of the program package, investigate the scalability of our implementation SOMA, and discuss two applications, which cover system sizes that are difficult to reach with other, common particle-based simulation methods

Enhancing Energy Production with Exascale HPC Methods

High Performance Computing (HPC) resources have become the key actor for achieving more ambitious challenges in many disciplines. In this step beyond, an explosion on the available parallelism and the use of special purpose processors are crucial. With such a goal, the HPC4E project applies new exascale HPC techniques to energy industry simulations, customizing them if necessary, and going beyond the state-of-the-art in the required HPC exascale simulations for different energy sources. In this paper, a general overview of these methods is presented as well as some specific preliminary results.The research leading to these results has received funding from the European Union's Horizon 2020 Programme (2014-2020) under the HPC4E Project (www.hpc4e.eu), grant agreement n° 689772, the Spanish Ministry of Economy and Competitiveness under the CODEC2 project (TIN2015-63562-R), and from the Brazilian Ministry of Science, Technology and Innovation through Rede Nacional de Pesquisa (RNP). Computer time on Endeavour cluster is provided by the Intel Corporation, which enabled us to obtain the presented experimental results in uncertainty quantification in seismic imagingPostprint (author's final draft

Parallel Processes in HPX: Designing an Infrastructure for Adaptive Resource Management

Advancement in cutting edge technologies have enabled better energy efficiency as well as scaling computational power for the latest High Performance Computing(HPC) systems. However, complexity, due to hybrid architectures as well as emerging classes of applications, have shown poor computational scalability using conventional execution models. Thus alternative means of computation, that addresses the bottlenecks in computation, is warranted. More precisely, dynamic adaptive resource management feature, both from systems as well as application\u27s perspective, is essential for better computational scalability and efficiency. This research presents and expands the notion of Parallel Processes as a placeholder for procedure definitions, targeted at one or more synchronous domains, meta data for computation and resource management as well as infrastructure for dynamic policy deployment. In addition to this, the research presents additional guidelines for a framework for resource management in HPX runtime system. Further, this research also lists design principles for scalability of Active Global Address Space (AGAS), a necessary feature for Parallel Processes. Also, to verify the usefulness of Parallel Processes, a preliminary performance evaluation of different task scheduling policies is carried out using two different applications. The applications used are: Unbalanced Tree Search, a reference dynamic graph application, implemented by this research in HPX and MiniGhost, a reference stencil based application using bulk synchronous parallel model. The results show that different scheduling policies provide better performance for different classes of applications; and for the same application class, in certain instances, one policy fared better than the others, while vice versa in other instances, hence supporting the hypothesis of the need of dynamic adaptive resource management infrastructure, for deploying different policies and task granularities, for scalable distributed computing

Power Bounded Computing on Current & Emerging HPC Systems

Power has become a critical constraint for the evolution of large scale High Performance Computing (HPC) systems and commercial data centers. This constraint spans almost every level of computing technologies, from IC chips all the way up to data centers due to physical, technical, and economic reasons. To cope with this reality, it is necessary to understand how available or permissible power impacts the design and performance of emergent computer systems. For this reason, we propose power bounded computing and corresponding technologies to optimize performance on HPC systems with limited power budgets. We have multiple research objectives in this dissertation. They center on the understanding of the interaction between performance, power bounds, and a hierarchical power management strategy. First, we develop heuristics and application aware power allocation methods to improve application performance on a single node. Second, we develop algorithms to coordinate power across nodes and components based on application characteristic and power budget on a cluster. Third, we investigate performance interference induced by hardware and power contentions, and propose a contention aware job scheduling to maximize system throughput under given power budgets for node sharing system. Fourth, we extend to GPU-accelerated systems and workloads and develop an online dynamic performance & power approach to meet both performance requirement and power efficiency. Power bounded computing improves performance scalability and power efficiency and decreases operation costs of HPC systems and data centers. This dissertation opens up several new ways for research in power bounded computing to address the power challenges in HPC systems. The proposed power and resource management techniques provide new directions and guidelines to green exscale computing and other computing systems

Towards co-designed optimizations in parallel frameworks: A MapReduce case study

The explosion of Big Data was followed by the proliferation of numerous complex parallel software stacks whose aim is to tackle the challenges of data deluge. A drawback of a such multi-layered hierarchical deployment is the inability to maintain and delegate vital semantic information between layers in the stack. Software abstractions increase the semantic distance between an application and its generated code. However, parallel software frameworks contain inherent semantic information that general purpose compilers are not designed to exploit. This paper presents a case study demonstrating how the specific semantic information of the MapReduce paradigm can be exploited on multicore architectures. MR4J has been implemented in Java and evaluated against hand-optimized C and C++ equivalents. The initial observed results led to the design of a semantically aware optimizer that runs automatically without requiring modification to application code. The optimizer is able to speedup the execution time of MR4J by up to 2.0x. The introduced optimization not only improves the performance of the generated code, during the map phase, but also reduces the pressure on the garbage collector. This demonstrates how semantic information can be harnessed without sacrificing sound software engineering practices when using parallel software frameworks.Comment: 8 page

Accelerating MPI collective communications through hierarchical algorithms with flexible inter-node communication and imbalance awareness

This work presents and evaluates algorithms for MPI collective communication operations on high performance systems. Collective communication algorithms are extensively investigated, and a universal algorithm to improve the performance of MPI collective operations on hierarchical clusters is introduced. This algorithm exploits shared-memory buffers for efficient intra-node communication while still allowing the use of unmodified, hierarchy-unaware traditional collectives for inter-node communication. The universal algorithm shows impressive performance results with a variety of collectives, improving upon the MPICH algorithms as well as the Cray MPT algorithms. Speedups average 15x - 30x for most collectives with improved scalability up to 65536 cores.^ Further novel improvements are also proposed for inter-node communication. By utilizing algorithms which take advantage of multiple senders from the same shared memory buffer, an additional speedup of 2.5x can be achieved. The discussion also evaluates special-purpose extensions to improve intra-node communication. These extensions return a shared memory or copy-on-write protected buffer from the collective, which reduces or completely eliminates the second phase of intra-node communication.^ The second part of this work improves the performance of MPI collective communication operations in the presence of imbalanced processes arrival times. High performance collective communications are crucial for the performance and scalability of applications, and imbalanced process arrival times are common in these applications. A micro-benchmark is used to investigate the nature of process imbalance with perfectly balanced workloads, and understand the nature of inter- versus intra-node imbalance. These insights are then used to develop imbalance tolerant reduction, broadcast, and alltoall algorithms, which minimize the synchronization delay observed by early arriving processes. These algorithms have been implemented and tested on a Cray XE6 using up to 32k cores with varying buffer sizes and levels of imbalance. Results show speedups over MPICH averaging 18.9x for reduce, 5.3x for broadcast, and 6.9x for alltoall in the presence of high, but not unreasonable, imbalance

Proceedings of the Second International Workshop on Sustainable Ultrascale Computing Systems (NESUS 2015) Krakow, Poland

Proceedings of: Second International Workshop on Sustainable Ultrascale Computing Systems (NESUS 2015). Krakow (Poland), September 10-11, 2015

Agent-Based Modeling: The Right Mathematics for the Social Sciences?

This study provides a basic introduction to agent-based modeling (ABM) as a powerful blend of classical and constructive mathematics, with a primary focus on its applicability for social science research.� The typical goals of ABM social science researchers are discussed along with the culture-dish nature of their computer experiments. The applicability of ABM for science more generally is also considered, with special attention to physics. Finally, two distinct types of ABM applications are summarized in order to illustrate concretely the duality of ABM: Real-world systems can not only be simulated with verisimilitude using ABM; they can also be efficiently and robustly designed and constructed on the basis of ABM principles. �

Revisiting Actor Programming in C++

The actor model of computation has gained significant popularity over the last decade. Its high level of abstraction makes it appealing for concurrent applications in parallel and distributed systems. However, designing a real-world actor framework that subsumes full scalability, strong reliability, and high resource efficiency requires many conceptual and algorithmic additives to the original model. In this paper, we report on designing and building CAF, the "C++ Actor Framework". CAF targets at providing a concurrent and distributed native environment for scaling up to very large, high-performance applications, and equally well down to small constrained systems. We present the key specifications and design concepts---in particular a message-transparent architecture, type-safe message interfaces, and pattern matching facilities---that make native actors a viable approach for many robust, elastic, and highly distributed developments. We demonstrate the feasibility of CAF in three scenarios: first for elastic, upscaling environments, second for including heterogeneous hardware like GPGPUs, and third for distributed runtime systems. Extensive performance evaluations indicate ideal runtime behaviour for up to 64 cores at very low memory footprint, or in the presence of GPUs. In these tests, CAF continuously outperforms the competing actor environments Erlang, Charm++, SalsaLite, Scala, ActorFoundry, and even the OpenMPI.Comment: 33 page

Parallel Simulation of Very Large-Scale General Cache Networks

In this paper we propose a methodology for the study of general cache networks, which is intrinsically scalable and amenable to parallel execution. We contrast two techniques: one that slices the network, and another that slices the content catalog. In the former, each core simulates requests for the whole catalog on a subgraph of the original topology, whereas in the latter each core simulates requests for a portion of the original catalog on a replica of the whole network. Interestingly, we find out that when the number of cores increases (and so the split ratio of the network topology), the overhead of message passing required to keeping consistency among nodes actually offsets any benefit from the parallelization: this is strictly due to the correlation among neighboring caches, meaning that requests arriving at one cache allocated on one core may depend on the status of one or more caches allocated on different cores. Even more interestingly, we find out that the newly proposed catalog slicing, on the contrary, achieves an ideal speedup in the number of cores. Overall, our system, which we make available as open source software, enables performance assessment of large scale general cache networks, i.e., comprising hundreds of nodes, trillions contents, and complex routing and caching algorithms, in minutes of CPU time and with exiguous amounts of memory