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Register a new userCOMET: A Domain-Specific Compilation of High-Performance Computational Chemistry
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Added by
Gokcen Kestor
Publication date
2021
fields
Informatics Engineering
and research's language is
English
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The computational power increases over the past decades havegreatly enhanced the ability to simulate chemical reactions andunderstand ever more complex transformations. Tensor contractions are the fundamental computational building block of these simulations. These simulations have often been tied to one platform and restricted in generality by the interface provided to the user. The expanding prevalence of accelerators and researcher demands necessitate a more general approach which is not tied to specific hardware or requires contortion of algorithms to specific hardware platforms. In this paper we present COMET, a domain-specific programming language and compiler infrastructure for tensor contractions targeting heterogeneous accelerators. We present a system of progressive lowering through multiple layers of abstraction and optimization that achieves up to 1.98X speedup for 30 tensor contractions commonly used in computational chemistry and beyond.
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Important computational physics problems are often large-scale in nature, and it is highly desirable to have robust and high performing computational frameworks that can quickly address these problems. However, it is no trivial task to determine whether a computational framework is performing efficiently or is scalable. The aim of this paper is to present various strategies for better understanding the performance of any parallel computational frameworks for solving PDEs. Important performance issues that negatively impact time-to-solution are discussed, and we propose a performance spectrum analysis that can enhance ones understanding of critical aforementioned performance issues. As proof of concept, we examine commonly used finite element simulation packages and software and apply the performance spectrum to quickly analyze the performance and scalability across various hardware platforms, software implementations, and numerical discretizations. It is shown that the proposed performance spectrum is a versatile performance model that is not only extendable to more complex PDEs such as hydrostatic ice sheet flow equations, but also useful for understanding hardware performance in a massively parallel computing environment. Potential applications and future extensions of this work are also discussed.
The ANTAREX project relies on a Domain Specific Language (DSL) based on Aspect Oriented Programming (AOP) concepts to allow applications to enforce extra functional properties such as energy-efficiency and performance and to optimize Quality of Service (QoS) in an adaptive way. The DSL approach allows the definition of energy-efficiency, performance, and adaptivity strategies as well as their enforcement at runtime through application autotuning and resource and power management. In this paper, we present an overview of the key outcome of the project, the ANTAREX DSL, and some of its capabilities through a number of examples, including how the DSL is applied in the context of the project use cases.
Transformer, BERT and their variants have achieved great success in natural language processing. Since Transformer models are huge in size, serving these models is a challenge for real industrial applications. In this paper, we propose LightSeq, a highly efficient inference library for models in the Transformer family. LightSeq includes a series of GPU optimization techniques to to streamline the computation of neural layers and to reduce memory footprint. LightSeq can easily import models trained using PyTorch and Tensorflow. Experimental results on machine translation benchmarks show that LightSeq achieves up to 14x speedup compared with TensorFlow and 1.4x compared with FasterTransformer, a concurrent CUDA implementation. The code is available at https://github.com/bytedance/lightseq.
Dijkstra observed that verifying correctness of a program is difficult and conjectured that derivation of a program hand-in-hand with its proof of correctness was the answer. We illustrate this goal-oriented approach by applying it to the domain of dense linear algebra libraries for distributed memory parallel computers. We show that algorithms that underlie the implementation of most functionality for this domain can be systematically derived to be correct. The benefit is that an entire family of algorithms for an operation is discovered so that the best algorithm for a given architecture can be chosen. This approach is very practical: Ideas inspired by it have been used to rewrite the dense linear algebra software stack starting below the Basic Linear Algebra Subprograms (BLAS) and reaching up through the Elemental distributed memory library, and every level in between. The paper demonstrates how formal methods and rigorous mathematical techniques for correctness impact HPC.
Quantifying simulation uncertainties is a critical component of rigorous predictive simulation. A key component of this is forward propagation of uncertainties in simulation input data to output quantities of interest. Typical approaches involve repeated sampling of the simulation over the uncertain input data, and can require numerous samples when accurately propagating uncertainties from large numbers of sources. Often simulation processes from sample to sample are similar and much of the data generated from each sample evaluation could be reused. We explore a new method for implementing sampling methods that simultaneously propagates groups of samples together in an embedded fashion, which we call embedded ensemble propagation. We show how this approach takes advantage of properties of modern computer architectures to improve performance by enabling reuse between samples, reducing memory bandwidth requirements, improving memory access patterns, improving opportunities for fine-grained parallelization, and reducing communication costs. We describe a software technique for implementing embedded ensemble propagation based on the use of C++ templates and describe its integration with various scientific computing libraries within Trilinos. We demonstrate improved performance, portability and scalability for the approach applied to the simulation of partial differential equations on a variety of CPU, GPU, and accelerator architectures, including up to 131,072 cores on a Cray XK7 (Titan).
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