Harvesting graphics power for MD simulations

We discuss an implementation of molecular dynamics (MD) simulations on a graphic processing unit (GPU) in the NVIDIA CUDA language. We tested our code on a modern GPU, the NVIDIA GeForce 8800 GTX. Results for two MD algorithms suitable for short-ranged and long-ranged interactions, and a congruential shift random number generator are presented. The performance of the GPU's is compared to their main processor counterpart. We achieve speedups of up to 80, 40 and 150 fold, respectively. With newest generation of GPU's one can run standard MD simulations at 10^7 flops/$.Comment: 12 pages, 5 figures. Submitted to Mol. Si

Performance Evaluation of Specialized Hardware for Fast Global Operations on Distributed Memory Multicomputers

Workstation cluster multicomputers are increasingly being applied for solving scientific problems that require massive computing power. Parallel Virtual Machine (PVM) is a popular message-passing model used to program these clusters. One of the major performance limiting factors for cluster multicomputers is their inefficiency in performing parallel program operations involving collective communications. These operations include synchronization, global reduction, broadcast/multicast operations and orderly access to shared global variables. Hall has demonstrated that a .secondary network with wide tree topology and centralized coordination processors (COP) could improve the performance of global operations on a variety of distributed architectures [Hall94a]. My hypothesis was that the efficiency of many PVM applications on workstation clusters could be significantly improved by utilizing a COP system for collective communication operations. To test my hypothesis, I interfaced COP system with PVM. The interface software includes a virtual memory-mapped secondary network interface driver, and a function library which allows to use COP system in place of PVM function calls in application programs. My implementation makes it possible to easily port any existing PVM applications to perform fast global operations using the COP system. To evaluate the performance improvements of using a COP system, I measured cost of various PVM global functions, derived the cost of equivalent COP library global functions, and compared the results. To analyze the cost of global operations on overall execution time of applications, I instrumented a complex molecular dynamics PVM application and performed measurements. The measurements were performed for a sample cluster size of 5 and for message sizes up to 16 kilobytes. The comparison of PVM and COP system global operation performance clearly demonstrates that the COP system can speed up a variety of global operations involving small-to-medium sized messages by factors of 5-25. Analysis of the example application for a sample cluster size of 5 show that speedup provided by my global function libraries and the COP system reduces overall execution time for this and similar applications by above 1.5 times. Additionally, the performance improvement seen by applications increases as the cluster size increases, thus providing a scalable solution for performing global operations

Chaste: a test-driven approach to software development for biological modelling

Chaste (‘Cancer, heart and soft-tissue environment’) is a software library and a set of test suites for computational simulations in the domain of biology. Current functionality has arisen from modelling in the fields of cancer, cardiac physiology and soft-tissue mechanics. It is released under the LGPL 2.1 licence.\ud \ud Chaste has been developed using agile programming methods. The project began in 2005 when it was reasoned that the modelling of a variety of physiological phenomena required both a generic mathematical modelling framework, and a generic computational/simulation framework. The Chaste project evolved from the Integrative Biology (IB) e-Science Project, an inter-institutional project aimed at developing a suitable IT infrastructure to support physiome-level computational modelling, with a primary focus on cardiac and cancer modelling

Evaluating the benefits of key-value databases for scientific applications

The convergence of Big Data applications with High-Performance Computing requires new methodologies to store, manage and process large amounts of information. Traditional storage solutions are unable to scale and that results in complex coding strategies. For example, the brain atlas of the Human Brain Project has the challenge to process large amounts of high-resolution brain images. Given the computing needs, we study the effects of replacing a traditional storage system with a distributed Key-Value database on a cell segmentation application. The original code uses HDF5 files on GPFS through an intricate interface, imposing synchronizations. On the other hand, by using Apache Cassandra or ScyllaDB through Hecuba, the application code is greatly simplified. Thanks to the Key-Value data model, the number of synchronizations is reduced and the time dedicated to I/O scales when increasing the number of nodes.This project/research has received funding from the European Unions Horizon 2020 Framework Programme for Research and Innovation under the Speci c Grant Agreement No. 720270 (Human Brain Project SGA1) and the Speci c Grant Agreement No. 785907 (Human Brain Project SGA2). This work has also been supported by the Spanish Government (SEV2015-0493), by the Spanish Ministry of Science and Innovation (contract TIN2015-65316-P), and by Generalitat de Catalunya (contract 2017-SGR-1414).Postprint (author's final draft

Computational Aerodynamics on unstructed meshes

New 2D and 3D unstructured-grid based flow solvers have been developed for simulating steady compressible flows for aerodynamic applications. The codes employ the full compressible Euler/Navier-Stokes equations. The Spalart-Al Imaras one equation turbulence model is used to model turbulence effects of flows. The spatial discretisation has been obtained using a cell-centred finite volume scheme on unstructured-grids, consisting of triangles in 2D and of tetrahedral and prismatic elements in 3D. The temporal discretisation has been obtained with an explicit multistage Runge-Kutta scheme. An "inflation" mesh generation technique is introduced to effectively reduce the difficulty in generating highly stretched 2D/3D viscous grids in regions near solid surfaces. The explicit flow method is accelerated by the use of a multigrid method with consideration of the high grid aspect ratio in viscous flow simulations. A solution mesh adaptation technique is incorporated to improve the overall accuracy of the 2D inviscid and viscous flow solutions. The 3D flow solvers are parallelised in a MIMD fashion aimed at a PC cluster system to reduce the computing time for aerodynamic applications. The numerical methods are first applied to several 2D inviscid flow cases, including subsonic flow in a bump channel, transonic flow around a NACA0012 airfoil and transonic flow around the RAE 2822 airfoil to validate the numerical algorithms. The rest of the 2D case studies concentrate on viscous flow simulations including laminar/turbulent flow over a flat plate, transonic turbulent flow over the RAE 2822 airfoil, and low speed turbulent flows in a turbine cascade with massive separations. The results are compared to experimental data to assess the accuracy of the method. The over resolved problem with mesh adaptation on viscous flow simulations is addressed with a two phase mesh reconstruction procedure. The solution convergence rate with the aspect ratio adaptive multigrid method and the direct connectivity based multigrid is assessed in several viscous turbulent flow simulations. Several 3D test cases are presented to validate the numerical algorithms for solving Euler/Navier-Stokes equations. Inviscid flow around the M6 wing airfoil is simulated on the tetrahedron based 3D flow solver with an upwind scheme and spatial second order finite volume method. The efficiency of the multigrid for inviscid flow simulations is examined. The efficiency of the parallelised 3D flow solver and the PC cluster system is assessed with simulations of the same case with different partitioning schemes. The present parallelised 3D flow solvers on the PC cluster system show satisfactory parallel computing performance. Turbulent flows over a flat plate are simulated with the tetrahedron based and prismatic based flow solver to validate the viscous term treatment. Next, simulation of turbulent flow over the M6 wing is carried out with the parallelised 3D flow solvers to demonstrate the overall accuracy of the algorithms and the efficiency of the multigrid method. The results show very good agreement with experimental data. A highly stretched and well-formed computational grid near the solid wall and wake regions is generated with the "inflation" method. The aspect ratio adaptive multigrid displayed a good acceleration rate. Finally, low speed flow around the NREL Phase 11 Wind turbine is simulated and the results are compared to the experimental data

Automating Fault Tolerance in High-Performance Computational Biological Jobs Using Multi-Agent Approaches

Background: Large-scale biological jobs on high-performance computing systems require manual intervention if one or more computing cores on which they execute fail. This places not only a cost on the maintenance of the job, but also a cost on the time taken for reinstating the job and the risk of losing data and execution accomplished by the job before it failed. Approaches which can proactively detect computing core failures and take action to relocate the computing core's job onto reliable cores can make a significant step towards automating fault tolerance. Method: This paper describes an experimental investigation into the use of multi-agent approaches for fault tolerance. Two approaches are studied, the first at the job level and the second at the core level. The approaches are investigated for single core failure scenarios that can occur in the execution of parallel reduction algorithms on computer clusters. A third approach is proposed that incorporates multi-agent technology both at the job and core level. Experiments are pursued in the context of genome searching, a popular computational biology application. Result: The key conclusion is that the approaches proposed are feasible for automating fault tolerance in high-performance computing systems with minimal human intervention. In a typical experiment in which the fault tolerance is studied, centralised and decentralised checkpointing approaches on an average add 90% to the actual time for executing the job. On the other hand, in the same experiment the multi-agent approaches add only 10% to the overall execution time.Comment: Computers in Biology and Medicin

An Application Perspective on High-Performance Computing and Communications

We review possible and probable industrial applications of HPCC focusing on the software and hardware issues. Thirty-three separate categories are illustrated by detailed descriptions of five areas -- computational chemistry; Monte Carlo methods from physics to economics; manufacturing; and computational fluid dynamics; command and control; or crisis management; and multimedia services to client computers and settop boxes. The hardware varies from tightly-coupled parallel supercomputers to heterogeneous distributed systems. The software models span HPF and data parallelism, to distributed information systems and object/data flow parallelism on the Web. We find that in each case, it is reasonably clear that HPCC works in principle, and postulate that this knowledge can be used in a new generation of software infrastructure based on the WebWindows approach, and discussed in an accompanying paper

High-performance cluster computing, algorithms, implementations and performance evaluation for computation-intensive applications to promote complex scientific research on turbulent flows

Large-scale high-performance computing is a very rapidly growing field of research that plays a vital role in the advance of science, engineering, and modern industrial technology. Increasing sophistication in research has led to a need for bigger and faster computers or computer clusters, and high-performance computer systems are themselves stimulating the redevelopment of the methods of computation. Computing is fast becoming the most frequently used technique to explore new questions. We have developed high-performance computer simulation modeling software system on turbulent flows. Five papers are selected to present here from dozens of papers published in our efforts on complex software system development and knowledge discovery through computer simulations. The first paper describes the end-to-end computer simulation system development and simulation results that help understand the nature of complex shelterbelt turbulent flows. The second paper deals specifically with high-performance algorithm design and implementation in a cluster of computers. The third paper discusses the twelve design processes of parallel algorithms and software system as well as theoretical performance modeling and characterization of cluster computing. The fourth paper is about the computing framework of drag and pressure coefficients. The fifth paper is about simulated evapotranspiration and energy partition of inhomogeneous ecosystems. We discuss the end-to-end computer simulation system software development, distributed parallel computing performance modeling and system performance characterization. We design and compare several parallel implementations of our computer simulation system and show that the performance depends on algorithm design, communication channel pattern, and coding strategies that significantly impact load balancing, speedup, and computing efficiency. For a given cluster communication characteristics and a given problem complexity, there exists an optimal number of nodes. With this computer simulation system, we resolved many historically controversial issues and a lot of important problems

Optimizing message-passing performance within symmetric multiprocessor systems

The Message Passing Interface (MPI) has been widely used in the area of parallel computing due to its portability, scalability, and ease of use. Message passing within Symmetric Multiprocessor (SMP) systems is an import part of any MPI library since it enables parallel programs to run efficiently on SMP systems, or clusters of SMP systems when combined with other ways of communication such as TCP/IP. Most message-passing implementations use a shared memory pool as an intermediate buffer to hold messages, some lock mechanisms to protect the pool, and some synchronization mechanism for coordinating the processes. However, the performance varies significantly depending on how these are implemented. The work here implements two SMP message-passing modules using lock-based and lock-free approaches for MPLi̲te, a compact library that implements a subset of the most commonly used MPI functions. Various optimization techniques have been used to optimize the performance. These two modules are evaluated using a communication performance analysis tool called NetPIPE, and compared with the implementations of other MPI libraries such as MPICH, MPICH2, LAM/MPI and MPI/PRO. Performance tools such as PAPI and VTune are used to gather some runtime information at the hardware level. This information together with some cache theory and the hardware configuration is used to explain various performance phenomena. Tests using a real application have shown the performance of the different implementations in real practice. These results all show that the improvements of the new techniques over existing implementations