2014/08/20 by Christoph Niethammer, Niethammer, Christoph, Stefan Becker +21 · 1 citation
Chemistry · Computer Science · Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Chemical and Physical Properties of Materials #Computational Engineering #Computational Physics (physics.comp-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Finance #High-pressure geophysics and materials #Parallel Computing and Optimization Techniques #Quantum, superfluid, helium dynamics #Scientific Research and Discoveries #Soft Condensed Matter (cond-mat.soft) #and Science (cs.CE)
paper · pdf · doi:10.48550/arxiv.1408.4599
openalex publication_date 2014/08/20 · openalex created_date 2022/09/30 · openalex updated_date 2026/07/28
The molecular dynamics simulation code ls1 mardyn is presented. It is a\nhighly scalable code, optimized for massively parallel execution on\nsupercomputing architectures, and currently holds the world record for the\nlargest molecular simulation with over four trillion particles. It enables the\napplication of pair potentials to length and time scales which were previously\nout of scope for molecular dynamics simulation. With an efficient dynamic load\nbalancing scheme, it delivers high scalability even for challenging\nheterogeneous configurations. Presently, multi-center rigid potential models\nbased on Lennard-Jones sites, point charges and higher-order polarities are\nsupported. Due to its modular design, ls1 mardyn can be extended to new\nphysical models, methods, and algorithms, allowing future users to tailor it to\nsuit their respective needs. Possible applications include scenarios with\ncomplex geometries, e.g. for fluids at interfaces, as well as non-equilibrium\nmolecular dynamics simulation of heat and mass transfer.\n