title: ls1 mardyn: The Massively Parallel Molecular Dynamics Code for Large Systems.
abstract: The molecular dynamics simulation code ls1 mardyn is presented. It is a highly scalable code, optimized for massively parallel execution on supercomputing architectures and currently holds the world record for the largest molecular simulation with over four trillion particles. It enables the application of pair potentials to length and time scales that were previously out of scope for molecular dynamics simulation. With an efficient dynamic load balancing scheme, it delivers high scalability even for challenging heterogeneous configurations. Presently, multicenter rigid potential models based on Lennard-Jones sites, point charges, and higher-order polarities are supported. Due to its modular design, ls1 mardyn can be extended to new physical models, methods, and algorithms, allowing future users to tailor it to suit their respective needs. Possible applications include scenarios with complex geometries, such as fluids at interfaces, as well as nonequilibrium molecular dynamics simulation of heat and mass transfer.
authors.affiliation: High Performance Computing Center Stuttgart , Nobelstr. 19, 70569 Stuttgart, Germany.
authors.forename: Christoph
authors.initials: C
authors.lastname: Niethammer
authors.affiliation: University of Kaiserslautern , Laboratory of Engineering Thermodynamics, Erwin-Schrödinger-Str. 44, 67663 Kaiserslautern, Germany.
authors.forename: Stefan
authors.initials: S
authors.lastname: Becker
authors.affiliation: High Performance Computing Center Stuttgart , Nobelstr. 19, 70569 Stuttgart, Germany.
authors.forename: Martin
authors.initials: M
authors.lastname: Bernreuther
authors.affiliation: TU München , Chair for Scientific Computing in Computer Science, Boltzmannstr. 3, 85748 Garching, Germany.
authors.forename: Martin
authors.initials: M
authors.lastname: Buchholz
authors.affiliation: TU München , Chair for Scientific Computing in Computer Science, Boltzmannstr. 3, 85748 Garching, Germany.
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Eckhardt
authors.affiliation: TU München , Chair for Scientific Computing in Computer Science, Boltzmannstr. 3, 85748 Garching, Germany.
authors.forename: Alexander
authors.initials: A
authors.lastname: Heinecke
authors.affiliation: University of Kaiserslautern , Laboratory of Engineering Thermodynamics, Erwin-Schrödinger-Str. 44, 67663 Kaiserslautern, Germany.
authors.forename: Stephan
authors.initials: S
authors.lastname: Werth
authors.affiliation: TU München , Chair for Scientific Computing in Computer Science, Boltzmannstr. 3, 85748 Garching, Germany.
authors.forename: Hans-Joachim
authors.initials: HJ
authors.lastname: Bungartz
authors.affiliation: High Performance Computing Center Stuttgart , Nobelstr. 19, 70569 Stuttgart, Germany.
authors.forename: Colin W
authors.initials: CW
authors.lastname: Glass
authors.affiliation: University of Kaiserslautern , Laboratory of Engineering Thermodynamics, Erwin-Schrödinger-Str. 44, 67663 Kaiserslautern, Germany.
authors.forename: Hans
authors.initials: H
authors.lastname: Hasse
authors.affiliation: University of Paderborn , Laboratory of Thermodynamics and Energy Technology, Warburger Str. 100, 33098 Paderborn, Germany.
authors.forename: Jadran
authors.initials: J
authors.lastname: Vrabec
authors.affiliation: University of Kaiserslautern , Laboratory of Engineering Thermodynamics, Erwin-Schrödinger-Str. 44, 67663 Kaiserslautern, Germany.
authors.forename: Martin
authors.initials: M
authors.lastname: Horsch