86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy

We present the GPU version of DeePMD-kit, which, upon training a deep neural network model using ab initio data, can drive extremely large-scale molecular dynamics (MD) simulation with ab initio accuracy. Our tests show that the GPU version is 7 times faster than the CPU version with the same power consumption. The code can scale up to the entire Summit supercomputer. For a copper system of 113, 246, 208 atoms, the code can perform one nanosecond MD simulation per day, reaching a peak performance of 86 PFLOPS (43% of the peak). Such unprecedented ability to perform MD simulation with ab initio accuracy opens up the possibility of studying many important issues in materials and molecules, such as heterogeneous catalysis, electrochemical cells, irradiation damage, crack propagation, and biochemical reactions.Comment: 29 pages, 11 figure

A Systematic Survey of General Sparse Matrix-Matrix Multiplication

SpGEMM (General Sparse Matrix-Matrix Multiplication) has attracted much attention from researchers in fields of multigrid methods and graph analysis. Many optimization techniques have been developed for certain application fields and computing architecture over the decades. The objective of this paper is to provide a structured and comprehensive overview of the research on SpGEMM. Existing optimization techniques have been grouped into different categories based on their target problems and architectures. Covered topics include SpGEMM applications, size prediction of result matrix, matrix partitioning and load balancing, result accumulating, and target architecture-oriented optimization. The rationales of different algorithms in each category are analyzed, and a wide range of SpGEMM algorithms are summarized. This survey sufficiently reveals the latest progress and research status of SpGEMM optimization from 1977 to 2019. More specifically, an experimentally comparative study of existing implementations on CPU and GPU is presented. Based on our findings, we highlight future research directions and how future studies can leverage our findings to encourage better design and implementation.Comment: 19 pages, 11 figures, 2 tables, 4 algorithm

Enabling the use of embedded and mobile technologies for high-performance computing

In the late 1990s, powerful economic forces led to the adoption of commodity desktop processors in High-Performance Computing(HPC). This transformation has been so effective that the November 2016 TOP500 list is still dominated by x86 architecture. In 2016, the largest commodity market in computing is not PCs or servers, but mobile computing, comprising smartphones andtablets, most of which are built with ARM-based Systems on Chips (SoC). This suggests that once mobile SoCs deliver sufficient performance, mobile SoCs can help reduce the cost of HPC. This thesis addresses this question in detail.We analyze the trend in mobile SoC performance, comparing it with the similar trend in the 1990s. Through development of real system prototypes and their performance analysis we assess the feasibility of building an HPCsystem based on mobile SoCs. Through simulation of the future mobile SoC, we identify the missing features and suggest improvements that would enable theuse of future mobile SoCs in HPC environment. Thus, we present design guidelines for future generations mobile SoCs, and HPC systems built around them, enabling the newclass of cheap supercomputers.A finales de la década de los 90, razones económicas llevaron a la adopción de procesadores de uso general en sistemas de Computación de Altas Prestaciones (HPC). Esta transformación ha sido tan efectiva que la lista TOP500 de noviembre de 2016 sigue aun dominada por la arquitectura x86. En 2016, el mayor mercado de productos básicos en computación no son los ordenadores de sobremesa o los servidores, sino la computación móvil, que incluye teléfonos inteligentes y tabletas, la mayoría de los cuales están construidos con sistemas en chip(SoC) de arquitectura ARM. Esto sugiere que una vez que los SoC móviles ofrezcan un rendimiento suficiente, podrán utilizarse para reducir el costo desistemas HPC. Esta tesis aborda esta cuestión en detalle. Analizamos la tendencia del rendimiento de los SoC para móvil, comparándola con la tendencia similar ocurrida en los añosnoventa. A través del desarrollo de prototipos de sistemas reales y su análisis de rendimiento, evaluamos la factibilidad de construir unsistema HPC basado en SoCs móviles. A través de la simulación de SoCs móviles futuros, identificamos las características que faltan y sugerimos mejoras quepermitirían su uso en entornos HPC. Por lo tanto, presentamos directrices de diseño para futuras generaciones de SoCs móviles y sistemas HPC construidos a sualrededor, para permitir la construcción de una nueva clase de supercomputadores de coste reducido

Scaling and Resilience in Numerical Algorithms for Exascale Computing

The first Petascale supercomputer, the IBM Roadrunner, went online in 2008. Ten years later, the community is now looking ahead to a new generation of Exascale machines. During the decade that has passed, several hundred Petascale capable machines have been installed worldwide, yet despite the abundance of machines, applications that scale to their full size remain rare. Large clusters now routinely have 50.000+ cores, some have several million. This extreme level of parallelism, that has allowed a theoretical compute capacity in excess of a million billion operations per second, turns out to be difficult to use in many applications of practical interest. Processors often end up spending more time waiting for synchronization, communication, and other coordinating operations to complete, rather than actually computing. Component reliability is another challenge facing HPC developers. If even a single processor fail, among many thousands, the user is forced to restart traditional applications, wasting valuable compute time. These issues collectively manifest themselves as low parallel efficiency, resulting in waste of energy and computational resources. Future performance improvements are expected to continue to come in large part due to increased parallelism. One may therefore speculate that the difficulties currently faced, when scaling applications to Petascale machines, will progressively worsen, making it difficult for scientists to harness the full potential of Exascale computing. The thesis comprises two parts. Each part consists of several chapters discussing modifications of numerical algorithms to make them better suited for future Exascale machines. In the first part, the use of Parareal for Parallel-in-Time integration techniques for scalable numerical solution of partial differential equations is considered. We propose a new adaptive scheduler that optimize the parallel efficiency by minimizing the time-subdomain length without making communication of time-subdomains too costly. In conjunction with an appropriate preconditioner, we demonstrate that it is possible to obtain time-parallel speedup on the nonlinear shallow water equation, beyond what is possible using conventional spatial domain-decomposition techniques alone. The part is concluded with the proposal of a new method for constructing Parallel-in-Time integration schemes better suited for convection dominated problems. In the second part, new ways of mitigating the impact of hardware failures are developed and presented. The topic is introduced with the creation of a new fault-tolerant variant of Parareal. In the chapter that follows, a C++ Library for multi-level checkpointing is presented. The library uses lightweight in-memory checkpoints, protected trough the use of erasure codes, to mitigate the impact of failures by decreasing the overhead of checkpointing and minimizing the compute work lost. Erasure codes have the unfortunate property that if more data blocks are lost than parity codes created, the data is effectively considered unrecoverable. The final chapter contains a preliminary study on partial information recovery for incomplete checksums. Under the assumption that some meta knowledge exists on the structure of the data encoded, we show that the data lost may be recovered, at least partially. This result is of interest not only in HPC but also in data centers where erasure codes are widely used to protect data efficiently

Characterization and optimization of network traffic in cortical simulation

Considering the great variety of obstacles the Exascale systems have to face in the next future, a deeper attention will be given in this thesis to the interconnect and the power consumption. The data movement challenge involves the whole hierarchical organization of components in HPC systems — i.e. registers, cache, memory, disks. Running scientific applications needs to provide the most effective methods of data transport among the levels of hierarchy. On current petaflop systems, memory access at all the levels is the limiting factor in almost all applications. This drives the requirement for an interconnect achieving adequate rates of data transfer, or throughput, and reducing time delays, or latency, between the levels. Power consumption is identified as the largest hardware research challenge. The annual power cost to operate the system would be above 2.5 B$ per year for an Exascale system using current technology. The research for alternative power-efficient computing device is mandatory for the procurement of the future HPC systems. In this thesis, a preliminary approach will be offered to the critical process of co-design. Co-desing is defined as the simultaneos design of both hardware and software, to implement a desired function. This process both integrates all components of the Exascale initiative and illuminates the trade-offs that must be made within this complex undertaking

最先端高性能計算システムにおける第一原理電子動力学シミュレーションのコデザイン

筑波大学 (University of Tsukuba)201

The readying of applications for heterogeneous computing

High performance computing is approaching a potentially significant change in architectural design. With pressures on the cost and sheer amount of power, additional architectural features are emerging which require a re-think to the programming models deployed over the last two decades. Today's emerging high performance computing (HPC) systems are maximising performance per unit of power consumed resulting in the constituent parts of the system to be made up of a range of different specialised building blocks, each with their own purpose. This heterogeneity is not just limited to the hardware components but also in the mechanisms that exploit the hardware components. These multiple levels of parallelism, instruction sets and memory hierarchies, result in truly heterogeneous computing in all aspects of the global system. These emerging architectural solutions will require the software to exploit tremendous amounts of on-node parallelism and indeed programming models to address this are emerging. In theory, the application developer can design new software using these models to exploit emerging low power architectures. However, in practice, real industrial scale applications last the lifetimes of many architectural generations and therefore require a migration path to these next generation supercomputing platforms. Identifying that migration path is non-trivial: With applications spanning many decades, consisting of many millions of lines of code and multiple scientific algorithms, any changes to the programming model will be extensive and invasive and may turn out to be the incorrect model for the application in question. This makes exploration of these emerging architectures and programming models using the applications themselves problematic. Additionally, the source code of many industrial applications is not available either due to commercial or security sensitivity constraints. This thesis highlights this problem by assessing current and emerging hard- ware with an industrial strength code, and demonstrating those issues described. In turn it looks at the methodology of using proxy applications in place of real industry applications, to assess their suitability on the next generation of low power HPC offerings. It shows there are significant benefits to be realised in using proxy applications, in that fundamental issues inhibiting exploration of a particular architecture are easier to identify and hence address. Evaluations of the maturity and performance portability are explored for a number of alternative programming methodologies, on a number of architectures and highlighting the broader adoption of these proxy applications, both within the authors own organisation, and across the industry as a whole

Dense and sparse parallel linear algebra algorithms on graphics processing units

Una línea de desarrollo seguida en el campo de la supercomputación es el uso de procesadores de propósito específico para acelerar determinados tipos de cálculo. En esta tesis estudiamos el uso de tarjetas gráficas como aceleradores de la computación y lo aplicamos al ámbito del álgebra lineal. En particular trabajamos con la biblioteca SLEPc para resolver problemas de cálculo de autovalores en matrices de gran dimensión, y para aplicar funciones de matrices en los cálculos de aplicaciones científicas. SLEPc es una biblioteca paralela que se basa en el estándar MPI y está desarrollada con la premisa de ser escalable, esto es, de permitir resolver problemas más grandes al aumentar las unidades de procesado. El problema lineal de autovalores, Ax = lambda x en su forma estándar, lo abordamos con el uso de técnicas iterativas, en concreto con métodos de Krylov, con los que calculamos una pequeña porción del espectro de autovalores. Este tipo de algoritmos se basa en generar un subespacio de tamaño reducido (m) en el que proyectar el problema de gran dimensión (n), siendo m << n. Una vez se ha proyectado el problema, se resuelve este mediante métodos directos, que nos proporcionan aproximaciones a los autovalores del problema inicial que queríamos resolver. Las operaciones que se utilizan en la expansión del subespacio varían en función de si los autovalores deseados están en el exterior o en el interior del espectro. En caso de buscar autovalores en el exterior del espectro, la expansión se hace mediante multiplicaciones matriz-vector. Esta operación la realizamos en la GPU, bien mediante el uso de bibliotecas o mediante la creación de funciones que aprovechan la estructura de la matriz. En caso de autovalores en el interior del espectro, la expansión requiere resolver sistemas de ecuaciones lineales. En esta tesis implementamos varios algoritmos para la resolución de sistemas de ecuaciones lineales para el caso específico de matrices con estructura tridiagonal a bloques, que se ejecutan en GPU. En el cálculo de las funciones de matrices hemos de diferenciar entre la aplicación directa de una función sobre una matriz, f(A), y la aplicación de la acción de una función de matriz sobre un vector, f(A)b. El primer caso implica un cálculo denso que limita el tamaño del problema. El segundo permite trabajar con matrices dispersas grandes, y para resolverlo también hacemos uso de métodos de Krylov. La expansión del subespacio se hace mediante multiplicaciones matriz-vector, y hacemos uso de GPUs de la misma forma que al resolver autovalores. En este caso el problema proyectado comienza siendo de tamaño m, pero se incrementa en m en cada reinicio del método. La resolución del problema proyectado se hace aplicando una función de matriz de forma directa. Nosotros hemos implementado varios algoritmos para calcular las funciones de matrices raíz cuadrada y exponencial, en las que el uso de GPUs permite acelerar el cálculo.One line of development followed in the field of supercomputing is the use of specific purpose processors to speed up certain types of computations. In this thesis we study the use of graphics processing units as computer accelerators and apply it to the field of linear algebra. In particular, we work with the SLEPc library to solve large scale eigenvalue problems, and to apply matrix functions in scientific applications. SLEPc is a parallel library based on the MPI standard and is developed with the premise of being scalable, i.e. to allow solving larger problems by increasing the processing units. We address the linear eigenvalue problem, Ax = lambda x in its standard form, using iterative techniques, in particular with Krylov's methods, with which we calculate a small portion of the eigenvalue spectrum. This type of algorithms is based on generating a subspace of reduced size (m) in which to project the large dimension problem (n), being m << n. Once the problem has been projected, it is solved by direct methods, which provide us with approximations of the eigenvalues of the initial problem we wanted to solve. The operations used in the expansion of the subspace vary depending on whether the desired eigenvalues are from the exterior or from the interior of the spectrum. In the case of searching for exterior eigenvalues, the expansion is done by matrix-vector multiplications. We do this on the GPU, either by using libraries or by creating functions that take advantage of the structure of the matrix. In the case of eigenvalues from the interior of the spectrum, the expansion requires solving linear systems of equations. In this thesis we implemented several algorithms to solve linear systems of equations for the specific case of matrices with a block-tridiagonal structure, that are run on GPU. In the computation of matrix functions we have to distinguish between the direct application of a matrix function, f(A), and the action of a matrix function on a vector, f(A)b. The first case involves a dense computation that limits the size of the problem. The second allows us to work with large sparse matrices, and to solve it we also make use of Krylov's methods. The expansion of subspace is done by matrix-vector multiplication, and we use GPUs in the same way as when solving eigenvalues. In this case the projected problem starts being of size m, but it is increased by m on each restart of the method. The solution of the projected problem is done by directly applying a matrix function. We have implemented several algorithms to compute the square root and the exponential matrix functions, in which the use of GPUs allows us to speed up the computation.Una línia de desenvolupament seguida en el camp de la supercomputació és l'ús de processadors de propòsit específic per a accelerar determinats tipus de càlcul. En aquesta tesi estudiem l'ús de targetes gràfiques com a acceleradors de la computació i ho apliquem a l'àmbit de l'àlgebra lineal. En particular treballem amb la biblioteca SLEPc per a resoldre problemes de càlcul d'autovalors en matrius de gran dimensió, i per a aplicar funcions de matrius en els càlculs d'aplicacions científiques. SLEPc és una biblioteca paral·lela que es basa en l'estàndard MPI i està desenvolupada amb la premissa de ser escalable, açò és, de permetre resoldre problemes més grans en augmentar les unitats de processament. El problema lineal d'autovalors, Ax = lambda x en la seua forma estàndard, ho abordem amb l'ús de tècniques iteratives, en concret amb mètodes de Krylov, amb els quals calculem una xicoteta porció de l'espectre d'autovalors. Aquest tipus d'algorismes es basa a generar un subespai de grandària reduïda (m) en el qual projectar el problema de gran dimensió (n), sent m << n. Una vegada s'ha projectat el problema, es resol aquest mitjançant mètodes directes, que ens proporcionen aproximacions als autovalors del problema inicial que volíem resoldre. Les operacions que s'utilitzen en l'expansió del subespai varien en funció de si els autovalors desitjats estan en l'exterior o a l'interior de l'espectre. En cas de cercar autovalors en l'exterior de l'espectre, l'expansió es fa mitjançant multiplicacions matriu-vector. Aquesta operació la realitzem en la GPU, bé mitjançant l'ús de biblioteques o mitjançant la creació de funcions que aprofiten l'estructura de la matriu. En cas d'autovalors a l'interior de l'espectre, l'expansió requereix resoldre sistemes d'equacions lineals. En aquesta tesi implementem diversos algorismes per a la resolució de sistemes d'equacions lineals per al cas específic de matrius amb estructura tridiagonal a blocs, que s'executen en GPU. En el càlcul de les funcions de matrius hem de diferenciar entre l'aplicació directa d'una funció sobre una matriu, f(A), i l'aplicació de l'acció d'una funció de matriu sobre un vector, f(A)b. El primer cas implica un càlcul dens que limita la grandària del problema. El segon permet treballar amb matrius disperses grans, i per a resoldre-ho també fem ús de mètodes de Krylov. L'expansió del subespai es fa mitjançant multiplicacions matriu-vector, i fem ús de GPUs de la mateixa forma que en resoldre autovalors. En aquest cas el problema projectat comença sent de grandària m, però s'incrementa en m en cada reinici del mètode. La resolució del problema projectat es fa aplicant una funció de matriu de forma directa. Nosaltres hem implementat diversos algorismes per a calcular les funcions de matrius arrel quadrada i exponencial, en les quals l'ús de GPUs permet accelerar el càlcul.Lamas Daviña, A. (2018). Dense and sparse parallel linear algebra algorithms on graphics processing units [Tesis doctoral no publicada]. Universitat Politècnica de València. https://doi.org/10.4995/Thesis/10251/112425TESI