Estimating the overhead and coupling of scientific computing clusters

SIMULATION ◽  
2021 ◽  
pp. 003754972110641
Author(s):  
Aurelio Vivas ◽  
Harold Castro

Since simulation became the third pillar of scientific research, several forms of computers have become available to drive computer aided simulations, and nowadays, clusters are the most popular type of computers supporting these tasks. For instance, cluster settings, such as the so-called supercomputers, cluster of workstations (COW), cluster of desktops (COD), and cluster of virtual machines (COV) have been considered in literature to embrace a variety of scientific applications. However, those scientific applications categorized as high-performance computing (HPC) are conceptually restricted to be addressed only by supercomputers. In this aspect, we introduce the notions of cluster overhead and cluster coupling to assess the capacity of non-HPC systems to handle HPC applications. We also compare the cluster overhead with an existing measure of overhead in computing systems, the total parallel overhead, to explain the correctness of our methodology. The evaluation of capacity considers the seven dwarfs of scientific computing, which are well-known, scientific computing building blocks considered in the development of HPC applications. The evaluation of these building blocks provides insights regarding the strengths and weaknesses of non-HPC systems to deal with future HPC applications developed with one or a combination of these algorithmic building blocks.

2021 ◽  
Author(s):  
Mariza Ferro ◽  
Vinicius P. Klôh ◽  
Matheus Gritz ◽  
Vitor de Sá ◽  
Bruno Schulze

Understanding the computational impact of scientific applications on computational architectures through runtime should guide the use of computational resources in high-performance computing systems. In this work, we propose an analysis of Machine Learning (ML) algorithms to gather knowledge about the performance of these applications through hardware events and derived performance metrics. Nine NAS benchmarks were executed and the hardware events were collected. These experimental results were used to train a Neural Network, a Decision Tree Regressor and a Linear Regression focusing on predicting the runtime of scientific applications according to the performance metrics.


2013 ◽  
Vol 7 (2) ◽  
pp. 81-92 ◽  
Author(s):  
Ana Jokanovic ◽  
Jose Carlos Sancho ◽  
German Rodriguez ◽  
Cyriel Minkenberg ◽  
Ramon Beivide ◽  
...  

Author(s):  
Nikolay Kondratyuk ◽  
Vsevolod Nikolskiy ◽  
Daniil Pavlov ◽  
Vladimir Stegailov

Classical molecular dynamics (MD) calculations represent a significant part of the utilization time of high-performance computing systems. As usual, the efficiency of such calculations is based on an interplay of software and hardware that are nowadays moving to hybrid GPU-based technologies. Several well-developed open-source MD codes focused on GPUs differ both in their data management capabilities and in performance. In this work, we analyze the performance of LAMMPS, GROMACS and OpenMM MD packages with different GPU backends on Nvidia Volta and AMD Vega20 GPUs. We consider the efficiency of solving two identical MD models (generic for material science and biomolecular studies) using different software and hardware combinations. We describe our experience in porting the CUDA backend of LAMMPS to ROCm HIP that shows considerable benefits for AMD GPUs comparatively to the OpenCL backend.


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