Summary
In this chapter, we examined computes that calculate a global quantity, identify interactions between groups, tally distances over ranges and perform tensor multiplications. These computes illustrate the scope of processing and computations that can be carried out by proper implementations inside the compute style source codes.
By reading this chapter, you understand that computes can calculate and return scalar and vector quantities when properly defined, and that neighbor lists can be implemented in computes by requesting and accessing them with a pointer. In addition, combining outputs from multiple cores is facilitated by the MPI_Allreduce()
method.
In the next chapter, we will analyze selected fix styles that can perform a variety of operations on the simulated system during a simulation run.