An efficient MPI/OpenMP parallelization of the Hartree-Fock method for the second generation of Intel Xeon Phi processor

Modern OpenMP threading techniques are used to convert the MPI-only Hartree-Fock code in the GAMESS program to a hybrid MPI/OpenMP algorithm. Two separate implementations that differ by the sharing or replication of key data structures among threads are considered, density and Fock matrices. All implementations are benchmarked on a super-computer of 3,000 Intel Xeon Phi processors. With 64 cores per processor, scaling numbers are reported on up to 192,000 cores. The hybrid MPI/OpenMP implementation reduces the memory footprint by approximately 200 times compared to the legacy code. The MPI/OpenMP code was shown to run up to six times faster than the original for a range of molecular system sizes.Comment: SC17 conference paper, 12 pages, 7 figure

Offloading strategies for Stencil kernels on the KNC Xeon Phi architecture: Accuracy versus performance

[EN] The ever-increasing computational requirements of HPC and service provider applications are becoming a great challenge for hardware and software designers. These requirements are reaching levels where the isolated development on either computational field is not enough to deal with such challenge. A holistic view of the computational thinking is therefore the only way to success in real scenarios. However, this is not a trivial task as it requires, among others, of hardware¿software codesign. In the hardware side, most high-throughput computers are designed aiming for heterogeneity, where accelerators (e.g. Graphics Processing Units (GPUs), Field-Programmable Gate Arrays (FPGAs), etc.) are connected through high-bandwidth bus, such as PCI-Express, to the host CPUs. Applications, either via programmers, compilers, or runtime, should orchestrate data movement, synchronization, and so on among devices with different compute and memory capabilities. This increases the programming complexity and it may reduce the overall application performance. This article evaluates different offloading strategies to leverage heterogeneous systems, based on several cards with the firstgeneration Xeon Phi coprocessors (Knights Corner). We use a 11-point 3-D Stencil kernel that models heat dissipation as a case study. Our results reveal substantial performance improvements when using several accelerator cards. Additionally, we show that computing of an approximate result by reducing the communication overhead can yield 23% performance gains for double-precision data sets.The author(s) disclosed receipt of the following financial support for the research, authorship, and/or publication of this article: This work is jointly supported by the Fundacion Seneca (Agencia Regional de Ciencia y Tecnologia, Region de Murcia) under grants 15290/PI/2010 and 18946/JLI/13 and by the Spanish MINECO, as well as European Commission FEDER funds, under grants TIN2015-66972-C5-3-R and TIN2016-78799-P (AEI/ FEDER, UE). MH was supported by a research grant from the PRODEP under the Professional Development Program for Teachers (UAGro-197) MéxicoHernández, M.; Cebrián, JM.; Cecilia-Canales, JM.; García, JM. (2020). Offloading strategies for Stencil kernels on the KNC Xeon Phi architecture: Accuracy versus performance. International Journal of High Performance Computing Applications. 34(2):199-297. https://doi.org/10.1177/1094342017738352S199297342Michael Brown, W., Carrillo, J.-M. Y., Gavhane, N., Thakkar, F. M., & Plimpton, S. J. (2015). Optimizing legacy molecular dynamics software with directive-based offload. Computer Physics Communications, 195, 95-101. doi:10.1016/j.cpc.2015.05.004Esmaeilzadeh, H., Blem, E., St. Amant, R., Sankaralingam, K., & Burger, D. (2012). Power Limitations and Dark Silicon Challenge the Future of Multicore. ACM Transactions on Computer Systems, 30(3), 1-27. doi:10.1145/2324876.2324879Feng, L. (2015). Data Transfer Using the Intel COI Library. High Performance Parallelism Pearls, 341-348. doi:10.1016/b978-0-12-802118-7.00020-0Jeffers, J., & Reinders, J. (2013). Offload. Intel Xeon Phi Coprocessor High Performance Programming, 189-241. doi:10.1016/b978-0-12-410414-3.00007-4Rahman, R. (2013). Intel® Xeon Phi™ Coprocessor Architecture and Tools. doi:10.1007/978-1-4302-5927-5Reinders J, Jeffers J (2014) High Performance Parallelism Pearls, Multicore and Many-core Programming Approaches (Characterization and Auto-tuning of 3DFD). Morgan Kaufmann, pp. 377–396.Shareef, B., de Doncker, E., & Kapenga, J. (2015). Monte Carlo simulations on Intel Xeon Phi: Offload and native mode. 2015 IEEE High Performance Extreme Computing Conference (HPEC). doi:10.1109/hpec.2015.7322456Ujaldón, M. (2016). CUDA Achievements and GPU Challenges Ahead. Lecture Notes in Computer Science, 207-217. doi:10.1007/978-3-319-41778-3_20Wang, E., Zhang, Q., Shen, B., Zhang, G., Lu, X., Wu, Q., & Wang, Y. (2014). High-Performance Computing on the Intel® Xeon Phi™. doi:10.1007/978-3-319-06486-4Wende, F., Klemm, M., Steinke, T., & Reinefeld, A. (2015). Concurrent Kernel Offloading. High Performance Parallelism Pearls, 201-223. doi:10.1016/b978-0-12-802118-7.00012-

Exploring Computational Chemistry on Emerging Architectures

Emerging architectures, such as next generation microprocessors, graphics processing units, and Intel MIC cards, are being used with increased popularity in high performance computing. Each of these architectures has advantages over previous generations of architectures including performance, programmability, and power efficiency. With the ever-increasing performance of these architectures, scientific computing applications are able to attack larger, more complicated problems. However, since applications perform differently on each of the architectures, it is difficult to determine the best tool for the job. This dissertation makes the following contributions to computer engineering and computational science. First, this work implements the computational chemistry variational path integral application, QSATS, on various architectures, ranging from microprocessors to GPUs to Intel MICs. Second, this work explores the use of analytical performance modeling to predict the runtime and scalability of the application on the architectures. This allows for a comparison of the architectures when determining which to use for a set of program input parameters. The models presented in this dissertation are accurate within 6%. This work combines novel approaches to this algorithm and exploration of the various architectural features to develop the application to perform at its peak. In addition, this expands the understanding of computational science applications and their implementation on emerging architectures while providing insight into the performance, scalability, and programmer productivity

Improving MPI Threading Support for Current Hardware Architectures

Threading support for Message Passing Interface (MPI) has been defined in the MPI standard for more than twenty years. While many standard-compliance MPI implementations fully support multithreading, the threading support in MPI still cannot provide the optimal performance on the same level as the non-threading environment. The performance disparity leads to low adoption rate from applications, and eventually, lesser interest in optimizing MPI threading support. However, with the current advancement in computation hardware, the number of CPU core per packet is growing drastically. Using shared-memory MPI communication has become more costly. MPI threading without local communication is one of the alternatives and the some interests are shifting back toward threading to MPI.In this work, we investigate different approaches to leverage the power of thread parallelism and tools to help us to raise the multi-threaded MPI performance to reasonable level. We propose a novel multi-threaded MPI benchmark with multiple communication patterns to stress multiple points of the MPI implementation, with the ability to switch between using MPI process and threads for quick comparison between two modes. Enabling the us, and the others MPI developers to stress test their implementation design.We address the interoperability between MPI implementation and threading frameworks by introducing the thread-synchronization object, an object that gives the MPI implementation more control over user-level thread, allowing for more thread utilization in MPI. In our implementation, the synchronization object relieves the lock contention on the internal progress engine and able to achieve up to 7x the performance of the original implementation. Moving forward, we explore the possibility of harnessing the true thread concurrency. We proposed several strategies to address the bottlenecks in MPI implementation. From our evaluation, with our novel threading optimization, we can achieve up to 22x the performance comparing to the legacy MPI designs

2012 XSEDE User Satisfaction Survey

This is the final report from the 2012 XSEDE User Satisfaction Survey.National Science Foundation OCI-1053575Ope

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

Tools for improving performance portability in heterogeneous environments

Programa Oficial de Doutoramento en Investigación en Tecnoloxías da Información. 524V01[Abstract] Parallel computing is currently partially dominated by the availability of heterogeneous devices. These devices differ from each other in aspects such as the instruction set they execute, the number and the type of computing devices that they offer or the structure of their memory systems. In the last years, langnages, libraries and extensions have appeared to allow to write a parallel code once aud run it in a wide variety of devices, OpenCL being the most widespread solution of this kind. However, functional portability does not imply performance portability. This way, one of the probletns that is still open in this field is to achieve automatic performance portability. That is, the ability to automatically tune a given code for any device where it will be execnted so that it ill obtain a good performance. This thesis develops three different solutions to tackle this problem. The three of them are based on typical source-to-sonrce optimizations for heterogeneous devices. Both the set of optimizations to apply and the way they are applied depend on different optimization parameters, whose values have to be tuned for each specific device. The first solution is OCLoptimizer, a source-to-source optimizer that can optimize annotated OpenCL kemels with the help of configuration files that guide the optimization process. The tool optimizes kernels for a specific device, and it is also able to automate the generation of functional host codes when only a single kernel is optimized. The two remaining solutions are built on top of the Heterogeneous Programming Library (HPL), a C++ framework that provides an easy and portable way to exploit heterogeneous computing systexns. The first of these solutions uses the run-time code generation capabilities of HPL to generate a self-optimizing version of a matrix multiplication that can optimize itself at run-time for an spedfic device. The last solutíon is the development of a built-in just-in-time optirnizer for HPL, that can optirnize, at run-tirne, a HPL code for an specific device. While the first two solutions use search processes to find the best values for the optimization parameters, this Iast alternative relies on heuristics bMed on general optirnization strategies.[Resumen] Actualmente la computación paralela se encuentra dominada parcialmente por los múltiples dispositivos heterogéneos disponibles. Estos dispositivos difieren entre sí en características tales como el conjunto de instrucciones que ejecutan, el número y tipo de unidades de computación que incluyen o la estructura de sus sistemas de memoria. Durante los últimos años han aparecido lenguajes, librerías y extensiones que permiten escribir una única vez la versión paralela de un código y ejecutarla en un amplio abanico de dispositivos, siendo de entre todos ellos OpenCL la solución más extendida. Sin embargo, la portabilidad funcional no implica portabilidad de rendimiento. Así, uno de los grandes problemas que sigue abierto en este campo es la automatización de la portabilidad de rendimiento, es decir, la capacidad de adaptar automáticamente un código dado para su ejecución en cualquier dispositivo y obtener un buen rendimiento. Esta tesis aborda este problema planteando tres soluciones diferentes al mismo. Las tres se basan en la aplicación de optimizaciones de código a código usadas habitualmente en dispositivos heterogéneos. Tanto el conjunto de optimizaciones a aplicar como la forma de aplicarlas dependen de varios parámetros de optimización, cuyos valores han de ser ajustados para cada dispositivo concreto. La primera solución planteada es OCLoptirnizer, un optimizador de código a código que a partir de kernels OpenCL anotados y ficheros de configuración como apoyo, obtiene versiones optimizada de dichos kernels para un dispositivo concreto. Además, cuando el kernel a optimizar es único, automatiza la generación de un código de host funcional para ese kernel. Las otras dos soluciones han sido implementadas utilizando Heterogeneous Prograrnming LibranJ (HPL), una librería C++ que permite programar sistemas heterogéneos de forma fácil y portable. La primera de estas soluciones explota las capacidades de generación de código en tiempo de ejecución de HPL para generar versiones de un producto de matrices que se adaptan automáticamente en tiempo de ejecución a las características de un dispositivo concreto. La última solución consiste en el desarrollo e incorporación a HPL de un optimizador al vuelo, de fonna que se puedan obtener en tiempo de ejecución versiones optimizadas de un código HPL para un dispositivo dado. Mientras las dos primeras soluciones usan procesos de búsqueda para encontrar los mejores valores para los parámetros de optimización, esta última altemativa se basa para ello en heurísticas definidas a partir de recomendaciones generales de optimización.[Resumo] Actualmente a computación paralela atópase dominada parcialmente polos múltiples dispositivos heteroxéneos dispoñibles. Estes dispositivos difiren entre si en características tales como o conxunto de instruccións que executan, o número e tipo de unidades de computación que inclúen ou a estrutura dos seus sistemas de mem~ ría. Nos últimos anos apareceron linguaxes, bibliotecas e extensións que permiten escribir unha soa vez a versión paralela dun código e executala nun amplio abano de dispositivos, senda de entre todos eles OpenCL a solución máis extendida. Porén, a portabilidade funcional non implica portabilidade de rendemento. Deste xeito, uns dos grandes problemas que segue aberto neste campo é a automatización da portabilidade de rendemento, isto é, a capacidade de adaptar automaticamente un código dado para a súa execución en calquera dispositivo e obter un bo rendemento. Esta tese aborda este problema propondo tres solucións diferentes. As tres están baseadas na aplicación de optimizacións de código a código usadas habitualmente en disp~ sitivos heteroxéneos. Tanto o conxunto de optimizacións a aplicar como a forma de aplicalas dependen de varios parámetros de optimización para os que é preciso fixar determinados valores en función do dispositivo concreto. A primeira solución pro posta é OCLoptirnizer, un optimizador de código a código que partindo de kemels OpenCL anotados e ficheiros de configuración de apoio, obtén versións optimizadas dos devanditos kernels para un dispositivo concreto. Amais, cando o kernel a optimizaré único, tarnén automatiza a xeración dun código de host funcional para ese kernel. As outras dúas solucións foron implementadas utilizando Heterogeneous Programming Library (HPL), unha biblioteca C++ que permite programar sistemas heteroxéneos de xeito fácil e portable. A primeira destas solucións explota as capacidades de xeración de código en tempo de execución de HPL para xerar versións dun produto de matrices que se adaptan automaticamente ás características dun dispositivo concreto. A última solución consiste no deseuvolvemento e incorporación a HPL dun optimizador capaz de obter en tiempo de execución versións optimizada<; dun código HPL para un dispositivo dado. Mentres as dúas primeiras solucións usan procesos de procura para atopar os mellares valores para os parámetros de optimización, esta última alternativa baséase para iso en heurísticas definidas a partir de recomendacións xerais de optimización

Automated cache optimisations of stencil computations for partial differential equations

This thesis focuses on numerical methods that solve partial differential equations. Our focal point is the finite difference method, which solves partial differential equations by approximating derivatives with explicit finite differences. These partial differential equation solvers consist of stencil computations on structured grids. Stencils for computing real-world practical applications are patterns often characterised by many memory accesses and non-trivial arithmetic expressions that lead to high computational costs compared to simple stencils used in much prior proof-of-concept work. In addition, the loop nests to express stencils on structured grids may often be complicated. This work is highly motivated by a specific domain of stencil computations where one of the challenges is non-aligned to the structured grid ("off-the-grid") operations. These operations update neighbouring grid points through scatter and gather operations via non-affine memory accesses, such as {A[B[i]]}. In addition to this challenge, these practical stencils often include many computation fields (need to store multiple grid copies), complex data dependencies and imperfect loop nests. In this work, we aim to increase the performance of stencil kernel execution. We study automated cache-memory-dependent optimisations for stencil computations. This work consists of two core parts with their respective contributions.The first part of our work tries to reduce the data movement in stencil computations of practical interest. Data movement is a dominant factor affecting the performance of high-performance computing applications. It has long been a target of optimisations due to its impact on execution time and energy consumption. This thesis tries to relieve this cost by applying temporal blocking optimisations, also known as time-tiling, to stencil computations. Temporal blocking is a well-known technique to enhance data reuse in stencil computations. However, it is rarely used in practical applications but rather in theoretical examples to prove its efficacy. Applying temporal blocking to scientific simulations is more complex. More specifically, in this work, we focus on the application context of seismic and medical imaging. In this area, we often encounter scatter and gather operations due to signal sources and receivers at arbitrary locations in the computational domain. These operations make the application of temporal blocking challenging. We present an approach to overcome this challenge and successfully apply temporal blocking.In the second part of our work, we extend the first part as an automated approach targeting a wide range of simulations modelled with partial differential equations. Since temporal blocking is error-prone, tedious to apply by hand and highly complex to assimilate theoretically and practically, we are motivated to automate its application and automatically generate code that benefits from it. We discuss algorithmic approaches and present a generalised compiler pipeline to automate the application of temporal blocking. These passes are written in the Devito compiler. They are used to accelerate the computation of stencil kernels in areas such as seismic and medical imaging, computational fluid dynamics and machine learning. \href{www.devitoproject.org}{Devito} is a Python package to implement optimised stencil computation (e.g., finite differences, image processing, machine learning) from high-level symbolic problem definitions. Devito builds on \href{www.sympy.org}{SymPy} and employs automated code generation and just-in-time compilation to execute optimised computational kernels on several computer platforms, including CPUs, GPUs, and clusters thereof. We show how we automate temporal blocking code generation without user intervention and often achieve better time-to-solution. We enable domain-specific optimisation through compiler passes and offer temporal blocking gains from a high-level symbolic abstraction. These automated optimisations benefit various computational kernels for solving real-world application problems.Open Acces