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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 7.

Figure 7.

Speedup versus number of threads for hybrid MPI+OpenMP ensemble and across-trajectory parallelization of the radial and closest commands on 192 replica ensemble of r(GACC) with 2497 water molecules (10119 atoms total). The radial command calculated the RDF for 2497 water oxygens, while the closest command was used to determine the closest 89 solvent molecules to solvent. Both commands used 1 node per replica (NPR), 2 MPI processes per node (PPN). Raw timing for radial (1 OpenMP thread) is 1540 s. Raw timing for closest (1 OpenMP thread) is 422 s. Calculations run on NCSA Blue Waters XE6 nodes.