Research programme 3, IT4Innovations

Description

MULTIDYN has been developed at the University of Ostrava, the Institute of Geonics of the Academy of Sciences of the CR, and the VSB - Technical University of Ostrava in a close collaboration with the Heyrovsky Institute of Physical Chemistry, Prague, CR, and P. Sabatier University, Toulouse, FR.

The package has been designed for numerical simulations of mixed classical nuclear and quantum electronic dynamics of atomic complexes with many electronic states and transitions between them involved. In the present version, several mean-field dynamical schemes with the inclusion of quantum decoherence have been implemented for the (semi)classical trajectory approach and parallelized over the trajectories using the MPI protocol. Presently implemented interaction models comprise cationic clusters of argon, krypton and xenon, and are based on extended semiempirical diatomics-in-molecules approaches with the inclusion of the spin-orbit coupling and leading many-body interaction terms.

Plethora of non-adiabatic processes can be modeled in cationic rare-gas clusters combining the core code (MULTIDIS) with various preprocessing tools:

  • photodissociation,
  • post-ionization decay,
  • atom-cluster and cluster-cluster collisions.

The code is written in Fortran 90 and version 2.0 has been parallelized using MPI. This version requires also LAPACK and BLAS libraries.

Parallel version 2.0 has been tested on the following computers at SPC VSB:

  • Floreon SMP, SMP computer with eight Six-Core AMD Opteron(tm) Processor 8425 HE CPUs, GNU Fortran compiler 4.1.2, OpenMPI 1.2.8
  • Teri, cluster of 16 SMP nodes, each with 2 x CPU Intel Xeon QuadCore CPU, GNU Fortran compiler 4.1.2, OpenMPI 1.2.8

Thanks to the PRACE Research Infrastructure, we have been also able to test the parallel version running on up to 16384 CPU cores on the following supercomputers:

  • JUGENE, IBM BlueGene/P Supercomputer with 294 912 PowerPC 450 CPU cores, IBM XL Fortan compiler V11.1, IBM MPICH2-based MPI library
  • HERMIT, Cray XE6 Supercomputer with 113 664 AMD Interlagos CPU cores, Cray Fortran compiler 4.0.36, Cray XT MPICH2-based MPI library 5.4.4
  • CURIE Supercomputer (thin node partition), 80640 Intel Xeon CPU cores, Intel Fortran compiler 12.1.7.256, BullX 1.1.14.1 MPI library

The sequential version (1.0) has been also tested on the following computers :

  • Quad, AMD Opteron(tm) Processor 6176 SE, PGI Fortran 11.1 and Fortran 11 compilers

A detailed description of MULTIDYN 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

  • Martin Stachon, VSB - Technical University of Ostrava, (This email address is being protected from spambots. You need JavaScript enabled to view it.)
  • Daniel Hrivnak, (This email address is being protected from spambots. You need JavaScript enabled to view it.)
  • Ivan Janecek, Institute of Geonics, Academy of Sciencs of the CR, (This email address is being protected from spambots. You need JavaScript enabled to view it.)
  • Rene Kalus, VSB - Technical University of Ostrava, (This email address is being protected from spambots. You need JavaScript enabled to view it.)

The package is presently maintained by the VSB - Technical University of Ostrava.

Publications by developers

Methodology

  • [1] J. Chem. Phys. 125 (2006) Art. No. 104315, I. Janecek et al.
  • [2] J. Chem. Phys. 131 (2009) Art. No. 114306, I. Janecek et al.

Applications

  • [3] Europhys. Letters 71 (2005) 42, D. Hrivnak et al.
  • [4] Phys. Rev. A 79 (2009) Art. No. 013424, D. Hrivnak et al.
  • [5] J. Chem. Phys. 133 (2010) Art. No. 214302 P. Pukowiecova et al.
  • [6] Europhys. Letters 98 (2012) Art. No. 33001 I. Janecek et al.

Download

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

Acknowledgements

Version 1.0 of this software (serial code) has been prepared with the financial support of the Czech Science Foundation (grants no. 203/02/1204 and 203/04/2146) and the Grant Agency of the Academy of Sciences of the CR (grant no. IAA401870702), version 2.0 (parallel code) has been elaborated in the framework of the IT4Innovations Centre of Excellence project, reg. no. CZ.1.05/1.1.00/02.0070 supported by Operational Programme 'Research and Development for Innovations' funded by Structural Funds of the European Union and state budget of the Czech Republic.

Software has been done in connection with project Institute of clean technologies for mining and utilization of raw materials for energy use, reg. no. CZ.1.05/2.1.00/03.0082 supported by Research and Development for Innovations Operational Programme financed by Structural Founds of Europe Union and from the means of state budget of the Czech Republic.