Importance

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Abstract

In one aspect, a method of processing time-ordered multi-element data uses a set of computational nodes. In some examples, hundreds or thousands of nodes are used. A set of portions of the data are accepted, for example, from a MD simulation system. Each portion of the data is associated with a corresponding computational node in the plurality of computational nodes, and each portion representing a distinct range of time. Instructions for processing the data are accepted. These instructions include one or more instruction specifying a set of times, a set of elements, an analysis function, and an aggregation function. The accepted data is redistributed from within the portions at each computational node to multiple computational nodes in the plurality of computational nodes, such that data for any element of the specified set of elements is localized to a particular computational node. At each computational node, the trajectory analysis function is applied to the data for each node localized at that computational node. The results of the applying the analysis function are aggregated at each of the computational nodes, including applying the aggregation function to the results.

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First Claim