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The distributed computing infrastructure (DCI) on the basis of BOINC andEDGeS-bridge technologies for high-performance distributed computing is usedfor porting the sequential molecular dynamics (MD) application to its parallelversion for DCI with Desktop Grids (DGs) and Service Grids (SGs). The actualmetrics of the working DG-SG DCI were measured, and the normal distribution ofhost performances, and signs of log-normal distributions of othercharacteristics (CPUs, RAM, and HDD per host) were found. The practicalfeasibility and high efficiency of the MD simulations on the basis of DG-SG DCIwere demonstrated during the experiment with the massive MD simulations for thelarge quantity of aluminum nanocrystals ($\sim10^2$-$10^3$). Statisticalanalysis (Kolmogorov-Smirnov test, moment analysis, and bootstrapping analysis)of the defect density distribution over the ensemble of nanocrystals had shownthat change of plastic deformation mode is followed by the qualitative changeof defect density distribution type over ensemble of nanocrystals. Somelimitations (fluctuating performance, unpredictable availability of resources,etc.) of the typical DG-SG DCI were outlined, and some advantages (highefficiency, high speedup, and low cost) were demonstrated. Deploying on DG DCIallows to get new scientific $\it{quality}$ from the simulated $\it{quantity}$of numerous configurations by harnessing sufficient computational power toundertake MD simulations in a wider range of physical parameters(configurations) in a much shorter timeframe.

computer science

From Quantity to Quality: Massive Molecular Dynamics Simulation of  Nanostructures under Plastic Deformation in Desktop and Service Grid  Distributed Computing Infrastructure