Abstract
We used P-GRADE, a graphical tool and programming environment to parallelize atomic level reaction dynamics codes. In the present case study ABC, a quantum reactive scattering code written in FORTRAN has been parallelized. We used the possibly coarsest grain parallelization, i.e. a complete calculation at each total energy is performed on a node. From the automatic schemes offered by P-GRADE, the task farm was selected. The FORTRAN code was separated into an input/output and a working section. The former, enhanced by a data transfer section operates on the master, the latter on the slaves. Small sections for data transfer were written in C language. The P-GRADE environment offers a user-friendly way of monitoring the efficiency of the parallelization. On a 20-processor NPACI Rocks cluster the speed-up is 99 percent proportional to the number of processors. P-GRADE proved to be user-friendly and made the programmer’s work very efficient.
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Bencsura, Á., Lendvay, G. (2005). Parallelization of a Quantum Scattering Code Using P-GRADE: A Case Study. In: Juhász, Z., Kacsuk, P., Kranzlmüller, D. (eds) Distributed and Parallel Systems. The International Series in Engineering and Computer Science, vol 777. Springer, Boston, MA. https://doi.org/10.1007/0-387-23096-3_14
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DOI: https://doi.org/10.1007/0-387-23096-3_14
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