SPH-EXA: Enhancing the Scalability of SPH codes Via an Exascale-Ready SPH Mini-App

Numerical simulations of fluids in astrophysics and computational fluid dynamics (CFD) are among the most computationally-demanding calculations, in terms of sustained floating-point operations per second, or FLOP/s. It is expected that these numerical simulations will significantly benefit from the future Exascale computing infrastructures, that will perform 10^18 FLOP/s. The performance of the SPH codes is, in general, adversely impacted by several factors, such as multiple time-stepping, long-range interactions, and/or boundary conditions. In this work an extensive study of three SPH implementations SPHYNX, ChaNGa, and XXX is performed, to gain insights and to expose any limitations and characteristics of the codes. These codes are the starting point of an interdisciplinary co-design project, SPH-EXA, for the development of an Exascale-ready SPH mini-app. We implemented a rotating square patch as a joint test simulation for the three SPH codes and analyzed their performance on a modern HPC system, Piz Daint. The performance profiling and scalability analysis conducted on the three parent codes allowed to expose their performance issues, such as load imbalance, both in MPI and OpenMP. Two-level load balancing has been successfully applied to SPHYNX to overcome its load imbalance. The performance analysis shapes and drives the design of the SPH-EXA mini-app towards the use of efficient parallelization methods, fault-tolerance mechanisms, and load balancing approaches.Comment: arXiv admin note: substantial text overlap with arXiv:1809.0801

Middleware-based Database Replication: The Gaps between Theory and Practice

The need for high availability and performance in data management systems has been fueling a long running interest in database replication from both academia and industry. However, academic groups often attack replication problems in isolation, overlooking the need for completeness in their solutions, while commercial teams take a holistic approach that often misses opportunities for fundamental innovation. This has created over time a gap between academic research and industrial practice. This paper aims to characterize the gap along three axes: performance, availability, and administration. We build on our own experience developing and deploying replication systems in commercial and academic settings, as well as on a large body of prior related work. We sift through representative examples from the last decade of open-source, academic, and commercial database replication systems and combine this material with case studies from real systems deployed at Fortune 500 customers. We propose two agendas, one for academic research and one for industrial R&D, which we believe can bridge the gap within 5-10 years. This way, we hope to both motivate and help researchers in making the theory and practice of middleware-based database replication more relevant to each other.Comment: 14 pages. Appears in Proc. ACM SIGMOD International Conference on Management of Data, Vancouver, Canada, June 200

MAGDA: A Mobile Agent based Grid Architecture

Mobile agents mean both a technology and a programming paradigm. They allow for a flexible approach which can alleviate a number of issues present in distributed and Grid-based systems, by means of features such as migration, cloning, messaging and other provided mechanisms. In this paper we describe an architecture (MAGDA – Mobile Agent based Grid Architecture) we have designed and we are currently developing to support programming and execution of mobile agent based application upon Grid systems

Towards a Mini-App for Smoothed Particle Hydrodynamics at Exascale

The smoothed particle hydrodynamics (SPH) technique is a purely Lagrangian method, used in numerical simulations of fluids in astrophysics and computational fluid dynamics, among many other fields. SPH simulations with detailed physics represent computationally-demanding calculations. The parallelization of SPH codes is not trivial due to the absence of a structured grid. Additionally, the performance of the SPH codes can be, in general, adversely impacted by several factors, such as multiple time-stepping, long-range interactions, and/or boundary conditions. This work presents insights into the current performance and functionalities of three SPH codes: SPHYNX, ChaNGa, and SPH-flow. These codes are the starting point of an interdisciplinary co-design project, SPH-EXA, for the development of an Exascale-ready SPH mini-app. To gain such insights, a rotating square patch test was implemented as a common test simulation for the three SPH codes and analyzed on two modern HPC systems. Furthermore, to stress the differences with the codes stemming from the astrophysics community (SPHYNX and ChaNGa), an additional test case, the Evrard collapse, has also been carried out. This work extrapolates the common basic SPH features in the three codes for the purpose of consolidating them into a pure-SPH, Exascale-ready, optimized, mini-app. Moreover, the outcome of this serves as direct feedback to the parent codes, to improve their performance and overall scalability.Comment: 18 pages, 4 figures, 5 tables, 2018 IEEE International Conference on Cluster Computing proceedings for WRAp1

Parallel and Distributed Simulation from Many Cores to the Public Cloud (Extended Version)

In this tutorial paper, we will firstly review some basic simulation concepts and then introduce the parallel and distributed simulation techniques in view of some new challenges of today and tomorrow. More in particular, in the last years there has been a wide diffusion of many cores architectures and we can expect this trend to continue. On the other hand, the success of cloud computing is strongly promoting the everything as a service paradigm. Is parallel and distributed simulation ready for these new challenges? The current approaches present many limitations in terms of usability and adaptivity: there is a strong need for new evaluation metrics and for revising the currently implemented mechanisms. In the last part of the paper, we propose a new approach based on multi-agent systems for the simulation of complex systems. It is possible to implement advanced techniques such as the migration of simulated entities in order to build mechanisms that are both adaptive and very easy to use. Adaptive mechanisms are able to significantly reduce the communication cost in the parallel/distributed architectures, to implement load-balance techniques and to cope with execution environments that are both variable and dynamic. Finally, such mechanisms will be used to build simulations on top of unreliable cloud services.Comment: Tutorial paper published in the Proceedings of the International Conference on High Performance Computing and Simulation (HPCS 2011). Istanbul (Turkey), IEEE, July 2011. ISBN 978-1-61284-382-

Best bang for your buck: GPU nodes for GROMACS biomolecular simulations

The molecular dynamics simulation package GROMACS runs efficiently on a wide variety of hardware from commodity workstations to high performance computing clusters. Hardware features are well exploited with a combination of SIMD, multi-threading, and MPI-based SPMD/MPMD parallelism, while GPUs can be used as accelerators to compute interactions offloaded from the CPU. Here we evaluate which hardware produces trajectories with GROMACS 4.6 or 5.0 in the most economical way. We have assembled and benchmarked compute nodes with various CPU/GPU combinations to identify optimal compositions in terms of raw trajectory production rate, performance-to-price ratio, energy efficiency, and several other criteria. Though hardware prices are naturally subject to trends and fluctuations, general tendencies are clearly visible. Adding any type of GPU significantly boosts a node's simulation performance. For inexpensive consumer-class GPUs this improvement equally reflects in the performance-to-price ratio. Although memory issues in consumer-class GPUs could pass unnoticed since these cards do not support ECC memory, unreliable GPUs can be sorted out with memory checking tools. Apart from the obvious determinants for cost-efficiency like hardware expenses and raw performance, the energy consumption of a node is a major cost factor. Over the typical hardware lifetime until replacement of a few years, the costs for electrical power and cooling can become larger than the costs of the hardware itself. Taking that into account, nodes with a well-balanced ratio of CPU and consumer-class GPU resources produce the maximum amount of GROMACS trajectory over their lifetime