A Note on Time Measurements in LAMMPS
نویسندگان
چکیده
We examine the issue of assessing the efficiency of components of a parallel program at the example of the MD package LAMMPS. In particular, we look at how LAMMPS deals with the issue and explain why the approach adopted might lead to inaccurate conclusions. The misleading nature of this approach is subsequently verified experimentally with a case study. Afterwards, we demonstrate how one should correctly determine the efficiency of the components and show what changes to the code base of LAMMPS are necessary in order to get the correct behavior. One of the governing themes of our times is the efficient use of resources. The rule of this theme is not just limited to natural resources like oil but it extends as well to computational resources. In particular, the efficient usage of computational resources constitutes a pressing issue for extremely demanding applications like molecular dynamics (MD) simulations. However, in contrast to the natural resources, the main concern here is not to go easy on the resources; it is feasibility. To be efficient can make in this context the difference between getting the results of a simulation towards the end of the century and getting them within a few weeks. So to increase the efficiency can be the key to make it possible at all to carry out crucial research. Even if one is in the lucky situation that the simulation takes ∗[email protected]
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عنوان ژورنال:
- CoRR
دوره abs/1602.05566 شماره
صفحات -
تاریخ انتشار 2016