Parallel ab-initio molecular dynamics

B. Hammer and Ole H. Nielsen

Abstract:

The Car-Parrinello ab-initio molecular dynamics method is heavily used in studies of the properties of materials, molecules etc. Our Car-Parrinello code, which is being continuously developed at CAMP, runs on several computer architectures. A parallel version of the program has been developed at CAMP based on message passing, currently using the PVM library. The parallel algorithm is based upon dividing the ``special k-points '' among processors. The number of processors used is typically 6-10. The code was run at the UNIC 40--node SP2 with the IBM PVMe enhanced PVM message passing library. Satisfactory speedup of the parallel code as a function of the number of processors is achieved, the speedup being bound by the SP2 communications bandwidth.

• Car-Parrinello ab-initio molecular dynamics
• A parallel Car-Parrinello algorithm
• Results on IBM SP2
• Conclusions
• Acknowledgments
• References
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