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[Licence| Download | New Version Template] aejf_v2_0.tar.gz(339 Kbytes)
Manuscript Title: ms2: A molecular simulation tool for thermodynamic properties, new version release
Authors: Colin W. Glass, Steffen Reiser, Gábor Rutkai, Stephan Deublein, Andreas Köster, Gabriela Guevara-Carrion, Amer Wafai, Martin Horsch, Martin Bernreuther, Thorsten Windmann, Hans Hasse, Jadran Vrabec
Program title: ms2
Catalogue identifier: AEJF_v2_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 185(2014)3302
Programming language: Fortran90.
Computer: The simulation program ms2 is usable on a wide variety of platforms, from single processor machines to modern supercomputers.
Operating system: Unix/Linux.
Has the code been vectorised or parallelized?: Yes: Message Passing Interface (MPI) protocol and OpenMP. Scalability is up to 2000 cores for molecular dynamics, depending on the simulation scenario and more for Monte Carlo simulations.
RAM: ms2 runs on single cores with 512 MB RAM. The memory demand rises with increasing number of cores used per node and increasing number of molecules.
Keywords: Molecular simulation, molecular dynamics, Monte Carlo, vapor-liquid equilibrium, transport properties, Massieu potential derivatives.
Classification: 7.7, 7.9, 12.

External routines: Message passing interface (MPI)

Does the new version supersede the previous version?: Version 2.0 brings new features, but does not necessarily supersede the previous one.

Nature of problem:
Calculation of application oriented thermodynamic properties for rigid molecules: vaporliquid equilibria of pure fluids and multi-component mixtures, thermal and caloric data as well as transport properties.

Solution method:
Molecular dynamics, Monte Carlo, various classical ensembles, grand equilibrium method, Green-Kubo formalism, Lustig formalism

Reasons for new version:
The source code was extended to introduce new features.

Summary of revisions:
The new features of Version 2.0 include: Hybrid parallelization based on MPI and OpenMP for molecular dynamics simulation; Ewald summation for long range interactions; sampling of Massieu potential derivatives; extended Green-Kubo formalism for the sampling of the electric conductivity and the residence time; radial distribution function.

Restrictions:
None. The system size is user-defined. Typical problems addressed by ms2 can be solved by simulating systems containing typically 1000 - 4000 molecules.

Unusual features:
Auxiliary feature tools are available for creating input files, analyzing simulation results and visualizing molecular trajectories.

Additional comments:
Sample makefiles for multiple operation platforms are provided. Documentation is provided with the installation package and is available at http://www.ms-2.de.

Running time:
The running time of ms2 depends on the specified problem, the system size and the number of processes used in the simulation. E.g. running four processes on a "Nehalem" processor, simulations calculating vapor-liquid equilibrium data take between two and 12 hours, calculating transport properties between six and 24 hours. Note that the examples given above stand for the total running time as there is no post-processing of any kind involved in property calculations.