A survey of high level frameworks in block-structured adaptive mesh refinement packages

pre-printOver the last decade block-structured adaptive mesh refinement (SAMR) has found increasing use in large, publicly available codes and frameworks. SAMR frameworks have evolved along different paths. Some have stayed focused on specific domain areas, others have pursued a more general functionality, providing the building blocks for a larger variety of applications. In this survey paper we examine a representative set of SAMR packages and SAMR-based codes that have been in existence for half a decade or more, have a reasonably sized and active user base outside of their home institutions, and are publicly available. The set consists of a mix of SAMR packages and application codes that cover a broad range of scientific domains. We look at their high-level frameworks, their design trade-offs and their approach to dealing with the advent of radical changes in hardware architecture. The codes included in this survey are BoxLib, Cactus, Chombo, Enzo, FLASH, and Uintah

A Unified Framework for Parallel Anisotropic Mesh Adaptation

Finite-element methods are a critical component of the design and analysis procedures of many (bio-)engineering applications. Mesh adaptation is one of the most crucial components since it discretizes the physics of the application at a relatively low cost to the solver. Highly scalable parallel mesh adaptation methods for High-Performance Computing (HPC) are essential to meet the ever-growing demand for higher fidelity simulations. Moreover, the continuous growth of the complexity of the HPC systems requires a systematic approach to exploit their full potential. Anisotropic mesh adaptation captures features of the solution at multiple scales while, minimizing the required number of elements. However, it also introduces new challenges on top of mesh generation. Also, the increased complexity of the targeted cases requires departing from traditional surface-constrained approaches to utilizing CAD (Computer-Aided Design) kernels. Alongside the functionality requirements, is the need of taking advantage of the ubiquitous multi-core machines. More importantly, the parallel implementation needs to handle the ever-increasing complexity of the mesh adaptation code. In this work, we develop a parallel mesh adaptation method that utilizes a metric-based approach for generating anisotropic meshes. Moreover, we enhance our method by interfacing with a CAD kernel, thus enabling its use on complex geometries. We evaluate our method both with fixed-resolution benchmarks and within a simulation pipeline, where the resolution of the discretization increases incrementally. With the Telescopic Approach for scalable mesh generation as a guide, we propose a parallel method at the node (multi-core) for mesh adaptation that is expected to scale up efficiently to the upcoming exascale machines. To facilitate an effective implementation, we introduce an abstract layer between the application and the runtime system that enables the use of task-based parallelism for concurrent mesh operations. Our evaluation indicates results comparable to state-of-the-art methods for fixed-resolution meshes both in terms of performance and quality. The integration with an adaptive pipeline offers promising results for the capability of the proposed method to function as part of an adaptive simulation. Moreover, our abstract tasking layer allows the separation of different aspects of the implementation without any impact on the functionality of the method

Resource-aware Programming in a High-level Language - Improved performance with manageable effort on clustered MPSoCs

Bis 2001 bedeutete Moores und Dennards Gesetz eine Verdoppelung der Ausführungszeit alle 18 Monate durch verbesserte CPUs. Heute ist Nebenläufigkeit das dominante Mittel zur Beschleunigung von Supercomputern bis zu mobilen Geräten. Allerdings behindern neuere Phänomene wie "Dark Silicon" zunehmend eine weitere Beschleunigung durch Hardware. Um weitere Beschleunigung zu erreichen muss sich auch die Soft­ware mehr ihrer Hardware Resourcen gewahr werden. Verbunden mit diesem Phänomen ist eine immer heterogenere Hardware. Supercomputer integrieren Beschleuniger wie GPUs. Mobile SoCs (bspw. Smartphones) integrieren immer mehr Fähigkeiten. Spezialhardware auszunutzen ist eine bekannte Methode, um den Energieverbrauch zu senken, was ein weiterer wichtiger Aspekt ist, welcher mit der reinen Geschwindigkeit abgewogen werde muss. Zum Beispiel werden Supercomputer auch nach "Performance pro Watt" bewertet. Zur Zeit sind systemnahe low-level Programmierer es gewohnt über Hardware nachzudenken, während der gemeine high-level Programmierer es vorzieht von der Plattform möglichst zu abstrahieren (bspw. Cloud). "High-level" bedeutet nicht, dass Hardware irrelevant ist, sondern dass sie abstrahiert werden kann. Falls Sie eine Java-Anwendung für Android entwickeln, kann der Akku ein wichtiger Aspekt sein. Irgendwann müssen aber auch Hochsprachen resourcengewahr werden, um Geschwindigkeit oder Energieverbrauch zu verbessern. Innerhalb des Transregio "Invasive Computing" habe ich an diesen Problemen gearbeitet. In meiner Dissertation stelle ich ein Framework vor, mit dem man Hochsprachenanwendungen resourcengewahr machen kann, um so die Leistung zu verbessern. Das könnte beispielsweise erhöhte Effizienz oder schnellerer Ausführung für das System als Ganzes bringen. Ein Kerngedanke dabei ist, dass Anwendungen sich nicht selbst optimieren. Stattdessen geben sie alle Informationen an das Betriebssystem. Das Betriebssystem hat eine globale Sicht und trifft Entscheidungen über die Resourcen. Diesen Prozess nennen wir "Invasion". Die Aufgabe der Anwendung ist es, sich an diese Entscheidungen anzupassen, aber nicht selbst welche zu fällen. Die Herausforderung besteht darin eine Sprache zu definieren, mit der Anwendungen Resourcenbedingungen und Leistungsinformationen kommunizieren. So eine Sprache muss ausdrucksstark genug für komplexe Informationen, erweiterbar für neue Resourcentypen, und angenehm für den Programmierer sein. Die zentralen Beiträge dieser Dissertation sind: Ein theoretisches Modell der Resourcen-Verwaltung, um die Essenz des resourcengewahren Frameworks zu beschreiben, die Korrektheit der Entscheidungen des Betriebssystems bezüglich der Bedingungen einer Anwendung zu begründen und zum Beweis meiner Thesen von Effizienz und Beschleunigung in der Theorie. Ein Framework und eine Übersetzungspfad resourcengewahrer Programmierung für die Hochsprache X10. Zur Bewertung des Ansatzes haben wir Anwendungen aus dem High Performance Computing implementiert. Eine Beschleunigung von 5x konnte gemessen werden. Ein Speicherkonsistenzmodell für die X10 Programmiersprache, da dies ein notwendiger Schritt zu einer formalen Semantik ist, die das theoretische Modell und die konkrete Implementierung verknüpft. Zusammengefasst zeige ich, dass resourcengewahre Programmierung in Hoch\-sprachen auf zukünftigen Architekturen mit vielen Kernen mit vertretbarem Aufwand machbar ist und die Leistung verbessert

Task-based Runtime Optimizations Towards High Performance Computing Applications

The last decades have witnessed a rapid improvement of computational capabilities in high-performance computing (HPC) platforms thanks to hardware technology scaling. HPC architectures benefit from mainstream advances on the hardware with many-core systems, deep hierarchical memory subsystem, non-uniform memory access, and an ever-increasing gap between computational power and memory bandwidth. This has necessitated continuous adaptations across the software stack to maintain high hardware utilization. In this HPC landscape of potentially million-way parallelism, task-based programming models associated with dynamic runtime systems are becoming more popular, which fosters developers’ productivity at extreme scale by abstracting the underlying hardware complexity. In this context, this dissertation highlights how a software bundle powered by a task-based programming model can address the heterogeneous workloads engendered by HPC applications., i.e., data redistribution, geospatial modeling and 3D unstructured mesh deformation here. Data redistribution aims to reshuffle data to optimize some objective for an algorithm, whose objective can be multi-dimensional, such as improving computational load balance or decreasing communication volume or cost, with the ultimate goal of increasing the efficiency and therefore reducing the time-to-solution for the algorithm. Geostatistical modeling, one of the prime motivating applications for exascale computing, is a technique for predicting desired quantities from geographically distributed data, based on statistical models and optimization of parameters. Meshing the deformable contour of moving 3D bodies is an expensive operation that can cause huge computational challenges in fluid-structure interaction (FSI) applications. Therefore, in this dissertation, Redistribute-PaRSEC, ExaGeoStat-PaRSEC and HiCMA-PaRSEC are proposed to efficiently tackle these HPC applications respectively at extreme scale, and they are evaluated on multiple HPC clusters, including AMD-based, Intel-based, Arm-based CPU systems and IBM-based multi-GPU system. This multidisciplinary work emphasizes the need for runtime systems to go beyond their primary responsibility of task scheduling on massively parallel hardware system for servicing the next-generation scientific applications

Efficient parallel 3D computation of the compressible Euler equations with an invariant-domain preserving second-order finite-element scheme

We discuss the efficient implementation of a high-performance second-order collocation-type finite-element scheme for solving the compressible Euler equations of gas dynamics on unstructured meshes. The solver is based on the convex limiting technique introduced by Guermond et al. (SIAM J. Sci. Comput. 40, A3211-A3239, 2018). As such it is invariant-domain preserving, i.e., the solver maintains important physical invariants and is guaranteed to be stable without the use of ad-hoc tuning parameters. This stability comes at the expense of a significantly more involved algorithmic structure that renders conventional high-performance discretizations challenging. We develop an algorithmic design that allows SIMD vectorization of the compute kernel, identify the main ingredients for a good node-level performance, and report excellent weak and strong scaling of a hybrid thread/MPI parallelization

Recent Developments in the General Atomic and Molecular Electronic Structure System

A discussion of many of the recently implemented features of GAMESS (General Atomic and Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library associated with GAMESS) is presented. These features include fragmentation methods such as the fragment molecular orbital, effective fragment potential and effective fragment molecular orbital methods, hybrid MPI/OpenMP approaches to Hartree-Fock, and resolution of the identity second order perturbation theory. Many new coupled cluster theory methods have been implemented in GAMESS, as have multiple levels of density functional/tight binding theory. The role of accelerators, especially graphical processing units, is discussed in the context of the new features of LibCChem, as it is the associated problem of power consumption as the power of computers increases dramatically. The process by which a complex program suite such as GAMESS is maintained and developed is considered. Future developments are briefly summarized