Hierarchical fractional-step approximations and parallel kinetic Monte Carlo algorithms

We present a mathematical framework for constructing and analyzing parallel algorithms for lattice Kinetic Monte Carlo (KMC) simulations. The resulting algorithms have the capacity to simulate a wide range of spatio-temporal scales in spatially distributed, non-equilibrium physiochemical processes with complex chemistry and transport micro-mechanisms. The algorithms can be tailored to specific hierarchical parallel architectures such as multi-core processors or clusters of Graphical Processing Units (GPUs). The proposed parallel algorithms are controlled-error approximations of kinetic Monte Carlo algorithms, departing from the predominant paradigm of creating parallel KMC algorithms with exactly the same master equation as the serial one. Our methodology relies on a spatial decomposition of the Markov operator underlying the KMC algorithm into a hierarchy of operators corresponding to the processors' structure in the parallel architecture. Based on this operator decomposition, we formulate Fractional Step Approximation schemes by employing the Trotter Theorem and its random variants; these schemes, (a) determine the communication schedule} between processors, and (b) are run independently on each processor through a serial KMC simulation, called a kernel, on each fractional step time-window. Furthermore, the proposed mathematical framework allows us to rigorously justify the numerical and statistical consistency of the proposed algorithms, showing the convergence of our approximating schemes to the original serial KMC. The approach also provides a systematic evaluation of different processor communicating schedules.Comment: 34 pages, 9 figure

Partial aggregation for collective communication in distributed memory machines

High Performance Computing (HPC) systems interconnect a large number of Processing Elements (PEs) in high-bandwidth networks to simulate complex scientific problems. The increasing scale of HPC systems poses great challenges on algorithm designers. As the average distance between PEs increases, data movement across hierarchical memory subsystems introduces high latency. Minimizing latency is particularly challenging in collective communications, where many PEs may interact in complex communication patterns. Although collective communications can be optimized for network-level parallelism, occasional synchronization delays due to dependencies in the communication pattern degrade application performance. To reduce the performance impact of communication and synchronization costs, parallel algorithms are designed with sophisticated latency hiding techniques. The principle is to interleave computation with asynchronous communication, which increases the overall occupancy of compute cores. However, collective communication primitives abstract parallelism which limits the integration of latency hiding techniques. Approaches to work around these limitations either modify the algorithmic structure of application codes, or replace collective primitives with verbose low-level communication calls. While these approaches give fine-grained control for latency hiding, implementing collective communication algorithms is challenging and requires expertise knowledge about HPC network topologies. A collective communication pattern is commonly described as a Directed Acyclic Graph (DAG) where a set of PEs, represented as vertices, resolve data dependencies through communication along the edges. Our approach improves latency hiding in collective communication through partial aggregation. Based on mathematical rules of binary operations and homomorphism, we expose data parallelism in a respective DAG to overlap computation with communication. The proposed concepts are implemented and evaluated with a subset of collective primitives in the Message Passing Interface (MPI), an established communication standard in scientific computing. An experimental analysis with communication-bound microbenchmarks shows considerable performance benefits for the evaluated collective primitives. A detailed case study with a large-scale distributed sort algorithm demonstrates, how partial aggregation significantly improves performance in data-intensive scenarios. Besides better latency hiding capabilities with collective communication primitives, our approach enables further optimizations of their implementations within MPI libraries. The vast amount of asynchronous programming models, which are actively studied in the HPC community, benefit from partial aggregation in collective communication patterns. Future work can utilize partial aggregation to improve the interaction of MPI collectives with acclerator architectures, and to design more efficient communication algorithms

Scalability Engineering for Parallel Programs Using Empirical Performance Models

Performance engineering is a fundamental task in high-performance computing (HPC). By definition, HPC applications should strive for maximum performance. As HPC systems grow larger and more complex, the scalability of an application has become of primary concern. Scalability is the ability of an application to show satisfactory performance even when the number of processors or the problems size is increased. Although various analysis techniques for scalability were suggested in past, engineering applications for extreme-scale systems still occurs ad hoc. The challenge is to provide techniques that explicitly target scalability throughout the whole development cycle, thereby allowing developers to uncover bottlenecks earlier in the development process. In this work, we develop a number of fundamental approaches in which we use empirical performance models to gain insights into the code behavior at higher scales. In the first contribution, we propose a new software engineering approach for extreme-scale systems. Specifically, we develop a framework that validates asymptotic scalability expectations of programs against their actual behavior. The most important applications of this method, which is especially well suited for libraries encapsulating well-studied algorithms, include initial validation, regression testing, and benchmarking to compare implementation and platform alternatives. We supply a tool-chain that automates large parts of the framework, thus allowing it to be continuously applied throughout the development cycle with very little effort. We evaluate the framework with MPI collective operations, a data-mining code, and various OpenMP constructs. In addition to revealing unexpected scalability bottlenecks, the results also show that it is a viable approach for systematic validation of performance expectations. As the second contribution, we show how the isoefficiency function of a task-based program can be determined empirically and used in practice to control the efficiency. Isoefficiency, a concept borrowed from theoretical algorithm analysis, binds efficiency, core count, and the input size in one analytical expression, thereby allowing the latter two to be adjusted according to given (realistic) efficiency objectives. Moreover, we analyze resource contention by modeling the efficiency of contention-free execution. This allows poor scaling to be attributed either to excessive resource contention overhead or structural conflicts related to task dependencies or scheduling. Our results, obtained with applications from two benchmark suites, demonstrate that our approach provides insights into fundamental scalability limitations or excessive resource overhead and can help answer critical co-design questions. Our contributions for better scalability engineering can be used not only in the traditional software development cycle, but also in other, related fields, such as algorithm engineering. It is a field that uses the software engineering cycle to produce algorithms that can be utilized in applications more easily. Using our contributions, algorithm engineers can make informed design decisions, get better insights, and save experimentation time

The Servet 3.0 benchmark suite: characterization of network performance degradation

This is a post-peer-review, pre-copyedit version of an article published in Computers & Electrical Engineering. The final authenticated version is available online at: https://doi.org/10.1016/j.compeleceng.2013.08.012.[Abstract] Servet is a suite of benchmarks focused on extracting a set of parameters with high influence on the overall performance of multicore clusters. These parameters can be used to optimize the performance of parallel applications by adapting part of their behavior to the characteristics of the machine. Up to now the tool considered network bandwidth as constant and independent of the communication pattern. Nevertheless, the inter-node communication bandwidth decreases on modern large supercomputers depending on the number of cores per node that simultaneously access the network and on the distance between the communicating nodes. This paper describes two new benchmarks that improve Servet by characterizing the network performance degradation depending on these factors. This work also shows the experimental results of these benchmarks on a Cray XE6 supercomputer and some examples of how real parallel codes can be optimized by using the information about network degradation.Ministerio de Ciencia e Innovación; TIN2010-16735Ministerio de Educación; AP2008-01578Ministerio de Educación; AP2010-4348European Commision; HPC-Europa2 Programme; 22839

High performance Java for multi-core systems

[Abstract] The interest in Java within the High Performance Computing (HPC) community has been rising during the last years thanks to its noticeable performance improvements and its productivity features. In a context where the trend to increase the number of cores per processor is leading to the generalization of many-core processors and accelerators, multithreading as an inherent feature of the language makes Java extremely interesting to exploit the performance provided by multi- and manycore architectures. This PhD Thesis presents a thorough analysis of the current state of the art regarding multi- and many-core programming in Java and provides the design, implementation and evaluation of several solutions to enable Java for the many-core era. To achieve this, a shared memory message-passing solution has been implemented to provide shared memory programming with the scalability of distributed memory paradigms, also with the benefits of a portable programming model that allows the developed codes to be run on distributed memory systems. Moreover, representative collective operations, involving computation and communication among different processes or threads, have been optimized, also introducing in Java new features for scalability from the MPI 3.0 specification, namely nonblocking collectives. Regarding the exploitation of many-core architectures, the lack of direct Java support forces to resort to wrappers or higher-level solutions to translate Java code into CUDA or OpenCL. The most relevant among these solutions have been evaluated and thoroughly analyzed in terms of performance and productivity. Guidelines for taking advantage of shared memory environments have been derived during the analysis and development of the proposed solutions, and the main conclusion is that the use of Java for shared memory programming on multi- and many-core systems is not only productive but also can provide high performance competitive results. However, in order to effectively take advantage of the underlying multi- and many-core architectures, the key is the availability of optimized middleware that abstracts multithreading details from the user, like the one proposed in this Thesis, and the optimization of common operations like collective communications

Teadusarvutuse algoritmide taandamine hajusarvutuse raamistikele

Teadusarvutuses kasutatakse arvuteid ja algoritme selleks, et lahendada probleeme erinevates reaalteadustes nagu geneetika, bioloogia ja keemia. Tihti on eesmärgiks selliste loodusnähtuste modelleerimine ja simuleerimine, mida päris keskkonnas oleks väga raske uurida. Näiteks on võimalik luua päikesetormi või meteoriiditabamuse mudel ning arvutisimulatsioonide abil hinnata katastroofi mõju keskkonnale. Mida keerulisemad ja täpsemad on sellised simulatsioonid, seda rohkem arvutusvõimsust on vaja. Tihti kasutatakse selleks suurt hulka arvuteid, mis kõik samaaegselt töötavad ühe probleemi kallal. Selliseid arvutusi nimetatakse paralleel- või hajusarvutusteks. Hajusarvutuse programmide loomine on aga keeruline ning nõuab palju rohkem aega ja ressursse, kuna vaja on sünkroniseerida erinevates arvutites samaaegselt tehtavat tööd. On loodud mitmeid tarkvararaamistikke, mis lihtsustavad seda tööd automatiseerides osa hajusprogrammeerimisest. Selle teadustöö eesmärk oli uurida selliste hajusarvutusraamistike sobivust keerulisemate teadusarvutuse algoritmide jaoks. Tulemused näitasid, et olemasolevad raamistikud on üksteisest väga erinevad ning neist ükski ei ole sobiv kõigi erinevat tüüpi algoritmide jaoks. Mõni raamistik on sobiv ainult lihtsamate algoritmide jaoks; mõni ei sobi olukorras, kus andmed ei mahu arvutite mällu. Algoritmi jaoks kõige sobivama hajusarvutisraamistiku valimine võib olla väga keeruline ülesanne, kuna see nõuab olemasolevate raamistike uurimist ja rakendamist. Sellele probleemile lahendust otsides otsustati luua dünaamiline algoritmide modelleerimise rakendus (DAMR), mis oskab simuleerida algoritmi implementatsioone erinevates hajusarvutusraamistikes. DAMR aitab hinnata milline hajusraamistik on kõige sobivam ette antud algoritmi jaoks, ilma algoritmi reaalselt ühegi hajusraamistiku peale implementeerimata. Selle uurimustöö peamine panus on hajusarvutusraamistike kasutuselevõtu lihtsamaks tegemine teadlastele, kes ei ole varem nende kasutamisega kokku puutunud. See peaks märkimisväärselt aega ja ressursse kokku hoidma, kuna ei pea ükshaaval kõiki olemasolevaid hajusraamistikke tundma õppima ja rakendama.Scientific computing uses computers and algorithms to solve problems in various sciences such as genetics, biology and chemistry. Often the goal is to model and simulate different natural phenomena which would otherwise be very difficult to study in real environments. For example, it is possible to create a model of a solar storm or a meteor hit and run computer simulations to assess the impact of the disaster on the environment. The more sophisticated and accurate the simulations are the more computing power is required. It is often necessary to use a large number of computers, all working simultaneously on a single problem. These kind of computations are called parallel or distributed computing. However, creating distributed computing programs is complicated and requires a lot more time and resources, because it is necessary to synchronize different computers working at the same time. A number of software frameworks have been created to simplify this process by automating part of a distributed programming. The goal of this research was to assess the suitability of such distributed computing frameworks for complex scientific computing algorithms. The results showed that existing frameworks are very different from each other and none of them are suitable for all different types of algorithms. Some frameworks are only suitable for simple algorithms; others are not suitable when data does not fit into the computer memory. Choosing the most appropriate distributed computing framework for an algorithm can be a very complex task, because it requires studying and applying the existing frameworks. While searching for a solution to this problem, it was decided to create a Dynamic Algorithms Modelling Application (DAMA), which is able to simulate the implementation of the algorithm in different distributed computing frameworks. DAMA helps to estimate which distributed framework is the most appropriate for a given algorithm, without actually implementing it in any of the available frameworks. This main contribution of this study is simplifying the adoption of distributed computing frameworks for researchers who are not yet familiar with using them. It should save significant time and resources as it is not necessary to study each of the available distributed computing frameworks in detail

Capturing the impact of external interference on HPC application performance

HPC applications are large software packages with high computation and storage requirements. To meet these requirements, the architectures of supercomputers are continuously evolving and their capabilities are continuously increasing. Present-day supercomputers have achieved petaflops of computational power by utilizing thousands to millions of compute cores, connected through specialized communication networks, and are equipped with petabytes of storage using a centralized I/O subsystem. While fulfilling the high resource demands of HPC applications, such a design also entails its own challenges. Applications running on these systems own the computation resources exclusively, but share the communication interconnect and the I/O subsystem with other concurrently running applications. Simultaneous access to these shared resources causes contention and inter-application interference, leading to degraded application performance. Inter-application interference is one of the sources of run-to-run variation. While other sources of variation, such as operating system jitter, have been investigated before, this doctoral thesis specifically focuses on inter-application interference and studies it from the perspective of an application. Variation in execution time not only causes uncertainty and affects user expectations (especially during performance analysis), but also causes suboptimal usage of HPC resources. Therefore, this thesis aims to evaluate inter-application interference, establish trends among applications under contention, and approximate the impact of external influences on the runtime of an application. To this end, this thesis first presents a method to correlate the performance of applications running side-by-side. The method divides the runtime of a system into globally synchronized, fine-grained time slices for which application performance data is recorded separately. The evaluation of the method demonstrates that correlating application performance data can identify inter-application interference. The thesis further uses the method to study I/O interference and shows that file access patterns are a significant factor in determining the interference potential of an application. This thesis also presents a technique to estimate the impact of external influences on an application run. The technique introduces the concept of intrinsic performance characteristics to cluster similar application execution segments. Anomalies in the cluster are the result of external interference. An evaluation with several benchmarks shows high accuracy in estimating the impact of interference from a single application run. The contributions of this thesis will help establish interference trends and devise interference mitigation techniques. Similarly, estimating the impact of external interference will restore user expectations and help performance analysts separate application performance from external influence