Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] aejf_v1_0.tar.gz(775 Kbytes)
Manuscript Title: ms2: A Molecular Simulation Tool for Thermodynamic Properties
Authors: Stephan Deublein, Bernhard Eckl, Jürgen Stoll, Sergey V. Lishchuk, Gabriela Guevara-Carrion, Colin W. Glass, Thorsten Merker, Martin Bernreuther, Hans Hasse, Jadran Vrabec
Program title: ms2
Catalogue identifier: AEJF_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 182(2011)2350
Programming language: Fortran90.
Computer: The simulation tool ms2 is usable on a wide variety of platforms, from single processor machines over PC-clusters and vector computers to vector-parallel architectures. (Tested with Fortran compilers, gfortran, Intel compiler, PathScale compiler, Portland Group compiler and Sun Studio compiler).
Operating system: Unix/Linux, Windows.
Has the code been vectorised or parallelized?: Yes. Message Passing Interface (MPI) protocol Scalability. Excellent scalability up to 16 processors for molecular dynamics and > 512 processors for Monte-Carlo simulations.
RAM: ms2 runs on single processors with 512MB RAM. The memory demand rises with increasing number of processors used per node and increasing number of molecules.
Keywords: Molecular simulation, molecular dynamics, Monte-Carlo, grand equilibrium method, vapor-liquid equilibrium, transport properties, parallel algorithms.
Classification: 7.7, 7.9, 12.

External routines: Message passing interface (MPI).

Nature of problem:
Calculation of application oriented thermodynamic properties for rigid molecules: vapor-liquid 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

Restrictions:
No. The system size is user-defined. Typical problems addressed by ms2 can be solved by simulating systems containing typically 2000 molecules or less.

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. 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 problem set, the system size and the number of processes used in the simulation. Running four processes on a "Nehalem" processor, simulations calculating VLE data take between two and twelve hours, calculating transport properties between six and 24 hours.