Research programme 3, IT4Innovations

MCSIMUL

MCSIMUL has been developed VSB - Technical University of Ostrava, Czech Republic. The program package has been developed for classical Monte Carlo simulations of water molecules complexes (pure and doped) at canonical (NVT) and isobaric-isothermal (NPT) statistical ensemble. Different interaction models (rigid or flexible molecules, polarizable molecules) and different admixtures (rare gas atoms, methane molecule) are implemented. Code is written in Fortran 90 and is parallelized using MPI protocol, when each system at particular temperature and pressure may by simulated on each own core. Parallel tempering exchanging configurations and information between different systems is ensured using MPI send/receive procedures.

Parallel code has been tested and used on the following computers:

Anselm

x86-64 Linux cluster at IT4Innovations Ostrava, 209 nodes with Intel Sandy Bridge, Infiniband QDR interconnect

Abel

x86-64 Linux cluster at University of Oslo, 650 nodes with Intel Sandy Bridge, Infiniband FDR interconnect

Karadeniz

x86-64 Linux cluster at UHEM Istanbul, 64 nodes with Intel Nehalem, Infiniband 20 Gbps interconnect

A detailed description of MCSIMUL and its usage is available from the developers by request. Please contact This email address is being protected from spambots. You need JavaScript enabled to view it..

Authors:

Aleš Vítek, VSB - Technical University of Ostrava, (This email address is being protected from spambots. You need JavaScript enabled to view it.)

Martin Stachoň, VSB - Technical University of Ostrava, (This email address is being protected from spambots. You need JavaScript enabled to view it.)

 

Publications by developers:

Computer Physics Communications 185 (2014) 1595–1605, A. Vítek and R. Kalus

Phys. Chem. Chem. Phys. 14 (2012) 44, 15509-15519, A. Vítek, A. Ofiala and R. Kalus

Phys. Chem. Chem. Phys. 12 (2010) 41, 13657-13666, A. Vítek and R. Kalus and I. Paidarová

 

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Available by request. Please contact This email address is being protected from spambots. You need JavaScript enabled to view it.

Acknowledgements

The software development has been financially supported by EU Operational Programmes Research and Development for Innovations and Education for Competitiveness funded by Structural Funds of the European Union and the state budget of the Czech Republic (grants no. CZ.1.05/1.1.00/02.0070 and CZ.1.07/2.3.00/30.0055), by the Grant Agency of the Academy of Sciences of the Czech Republic (grant no. IAA401870702), and by the Ministry of Education, Youth and Sports of the Czech Republic (grant no. MSM6198910027). The calculations were performed on the HPC resources of UHEM: National Center for High Performance Computing, Turkey, and the University Center for Information Technology, University of Oslo, Norway, made available within the Distributed European Computing Initiative by the PRACE-2IP, receiving funding from the European Community’s Seventh Framework Programme (FP7/2007–2013) under grant no. RI-283493, and on the computers of the National Supercomputing Center of the Czech Republic,Technical University of Ostrava (grant no. IT4I-1-5).