Programs in Physics & Physical Chemistry
|[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.
Molecular dynamics, Monte-Carlo, various classical ensembles, grand equilibrium method, Green-Kubo formalism
No. The system size is user-defined. Typical problems addressed by ms2 can be solved by simulating systems containing typically 2000 molecules or less.
Auxiliary feature tools are available for creating input files, analyzing simulation results and visualizing molecular trajectories.
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.
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.
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