ls1 mardyn: The massively parallel molecular dynamics code for large systems

TL;DR

ls1 mardyn is a highly scalable, massively parallel molecular dynamics code capable of simulating systems with over four trillion particles, enabling complex and large-scale molecular simulations on supercomputers.

Contribution

The paper introduces ls1 mardyn, a scalable molecular dynamics code optimized for supercomputing architectures, supporting large systems and complex physical models with modular extensibility.

Findings

Held the world record for largest molecular simulation with over four trillion particles.

Achieved high scalability through efficient dynamic load balancing.

Supported complex physical models like Lennard-Jones, point charges, and polarities.

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 which 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, multi-center 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, e.g. for fluids at interfaces, as well as non-equilibrium molecular dynamics simulation of heat and mass transfer.