ms2: A molecular simulation tool for thermodynamic properties, new version release

TL;DR

The paper introduces version 2.0 of the ms2 molecular simulation tool, enhancing scalability, sampling capabilities, and extending functionalities for ionic interactions and electric properties.

Contribution

It presents new features including hybrid parallelization, systematic sampling of thermodynamic derivatives, and extended sampling of electric conductivity and radial distribution functions.

Findings

Enhanced scalability with MPI and OpenMP

Systematic sampling of Massieu potential derivatives

Extended sampling of electric conductivity and radial distribution functions

Abstract

A new version release (2.0) of the molecular simulation tool ms2 [S. Deublein et al., Comput. Phys. Commun. 182 (2011) 2350] is presented. Version 2.0 of ms2 features a hybrid parallelization based on MPI and OpenMP for molecular dynamics simulation to achieve higher scalability. Furthermore, the formalism by Lustig [R. Lustig, Mol. Phys. 110 (2012) 3041] is implemented, allowing for a systematic sampling of Massieu potential derivatives in a single simulation run. Moreover, the Green-Kubo formalism is extended for the sampling of the electric conductivity and the residence time. To remove the restriction of the preceding version to electro-neutral molecules, Ewald summation is implemented to consider ionic long range interactions. Finally, the sampling of the radial distribution function is added.