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. Author manuscript; available in PMC: 2020 Jun 24.
Published in final edited form as: J Comput Chem. 2018 Oct 3;39(25):2110–2117. doi: 10.1002/jcc.25382

Figure 6.

Figure 6.

Speedup versus number of tasks for both MPI only and hybrid MPI+OpenMP parallelization of an RDF calculation (15022 water oxygen atoms, 100 frames) for 1 or 2 nodes. Raw timing for 1 node, 1 task (i.e. serial) is 2541 s. Calculations run on the Ember cluster, CHPC at University of Utah (Westmere 2.8 GHz, dual socket six-core nodes).