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. 2015 May 21;36(16):1259–1274. doi: 10.1002/jcc.23919

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© 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

This is an open access article under the terms of the Creative Commons Attribution‐NonCommercial‐NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non‐commercial and no modifications or adaptations are made.

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Illustration of the parallelization protocol for reading and CPU‐intensive operations. a) Section of parallel computation involving nonintensive operations (gray) executed on all nodes followed by CPU intensive operations distributed among all nodes (blue) and communication (red). b) Reading section involving nonintensive operations (gray) executed on all nodes followed by reading of input by the master only (green) and communication of values of input variables (red). [Color figure can be viewed in the online issue, which is available at wileyonlinelibrary.com.]