Skip to main content
. 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 1.

Figure 1.

Three examples of how frames are divided among MPI ranks (4 in this example) in across-trajectory parallelism in CPPTRAJ. Each colored rectangle represents a trajectory file; black lines indicate where the previous rank stops reading and the next rank begins reading. Example 1: a single large trajectory. Example 2: four trajectories of the same size. Example 3: three trajectories of various sizes.