Preparing HPC Applications for the Exascale Era: A Decoupling Strategy

Production-quality parallel applications are often a mixture of diverse operations, such as computation- and communication-intensive, regular and irregular, tightly coupled and loosely linked operations. In conventional construction of parallel applications, each process performs all the operations, which might result inefficient and seriously limit scalability, especially at large scale. We propose a decoupling strategy to improve the scalability of applications running on large-scale systems. Our strategy separates application operations onto groups of processes and enables a dataflow processing paradigm among the groups. This mechanism is effective in reducing the impact of load imbalance and increases the parallel efficiency by pipelining multiple operations. We provide a proof-of-concept implementation using MPI, the de-facto programming system on current supercomputers. We demonstrate the effectiveness of this strategy by decoupling the reduce, particle communication, halo exchange and I/O operations in a set of scientific and data-analytics applications. A performance evaluation on 8,192 processes of a Cray XC40 supercomputer shows that the proposed approach can achieve up to 4x performance improvement.Comment: The 46th International Conference on Parallel Processing (ICPP-2017

Adaptive control in rollforward recovery for extreme scale multigrid

With the increasing number of compute components, failures in future exa-scale computer systems are expected to become more frequent. This motivates the study of novel resilience techniques. Here, we extend a recently proposed algorithm-based recovery method for multigrid iterations by introducing an adaptive control. After a fault, the healthy part of the system continues the iterative solution process, while the solution in the faulty domain is re-constructed by an asynchronous on-line recovery. The computations in both the faulty and healthy subdomains must be coordinated in a sensitive way, in particular, both under and over-solving must be avoided. Both of these waste computational resources and will therefore increase the overall time-to-solution. To control the local recovery and guarantee an optimal re-coupling, we introduce a stopping criterion based on a mathematical error estimator. It involves hierarchical weighted sums of residuals within the context of uniformly refined meshes and is well-suited in the context of parallel high-performance computing. The re-coupling process is steered by local contributions of the error estimator. We propose and compare two criteria which differ in their weights. Failure scenarios when solving up to $6.9\cdot10^{11}$ unknowns on more than 245\,766 parallel processes will be reported on a state-of-the-art peta-scale supercomputer demonstrating the robustness of the method

Performance Evaluation and Modeling of HPC I/O on Non-Volatile Memory

HPC applications pose high demands on I/O performance and storage capability. The emerging non-volatile memory (NVM) techniques offer low-latency, high bandwidth, and persistence for HPC applications. However, the existing I/O stack are designed and optimized based on an assumption of disk-based storage. To effectively use NVM, we must re-examine the existing high performance computing (HPC) I/O sub-system to properly integrate NVM into it. Using NVM as a fast storage, the previous assumption on the inferior performance of storage (e.g., hard drive) is not valid any more. The performance problem caused by slow storage may be mitigated; the existing mechanisms to narrow the performance gap between storage and CPU may be unnecessary and result in large overhead. Thus fully understanding the impact of introducing NVM into the HPC software stack demands a thorough performance study. In this paper, we analyze and model the performance of I/O intensive HPC applications with NVM as a block device. We study the performance from three perspectives: (1) the impact of NVM on the performance of traditional page cache; (2) a performance comparison between MPI individual I/O and POSIX I/O; and (3) the impact of NVM on the performance of collective I/O. We reveal the diminishing effects of page cache, minor performance difference between MPI individual I/O and POSIX I/O, and performance disadvantage of collective I/O on NVM due to unnecessary data shuffling. We also model the performance of MPI collective I/O and study the complex interaction between data shuffling, storage performance, and I/O access patterns.Comment: 10 page

Multi-Architecture Monte-Carlo (MC) Simulation of Soft Coarse-Grained Polymeric Materials: SOft coarse grained Monte-carlo Acceleration (SOMA)

Multi-component polymer systems are important for the development of new materials because of their ability to phase-separate or self-assemble into nano-structures. The Single-Chain-in-Mean-Field (SCMF) algorithm in conjunction with a soft, coarse-grained polymer model is an established technique to investigate these soft-matter systems. Here we present an im- plementation of this method: SOft coarse grained Monte-carlo Accelera- tion (SOMA). It is suitable to simulate large system sizes with up to billions of particles, yet versatile enough to study properties of different kinds of molecular architectures and interactions. We achieve efficiency of the simulations commissioning accelerators like GPUs on both workstations as well as supercomputers. The implementa- tion remains flexible and maintainable because of the implementation of the scientific programming language enhanced by OpenACC pragmas for the accelerators. We present implementation details and features of the program package, investigate the scalability of our implementation SOMA, and discuss two applications, which cover system sizes that are difficult to reach with other, common particle-based simulation methods