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 UNI•C 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.
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© 1996 Springer-Verlag Berlin Heidelberg
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Hammer, B., Nielsen, O.H. (1996). Parallel ab-initio molecular dynamics. In: Dongarra, J., Madsen, K., Waśniewski, J. (eds) Applied Parallel Computing Computations in Physics, Chemistry and Engineering Science. PARA 1995. Lecture Notes in Computer Science, vol 1041. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-60902-4_32
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DOI: https://doi.org/10.1007/3-540-60902-4_32
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