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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 2.

Figure 2.

Speedup versus number of MPI processes for across-trajectory parallelization of an RMSD calculation (1293 atoms, 881,372 frames). Each line represents a different number of processes per node (PPN). Raw timing for 1 node, 1 PPN is 590 s. Calculations run on the Ember cluster, CHPC at University of Utah (Westmere 2.8 GHz, dual socket six-core nodes, NFS-mount file storage).