Introduction to the Tutorials¶
- The nano-qmflows packages offers the following set of workflows to compute different properties:
Distribution of the workflow over multiple nodes¶
CP2K can uses multiple nodes to perform the computation of the molecular orbitals using the MPI protocol. Unfortunately, the MPI implementation for the computation of the derivative coupling matrix is experimental and unestable. The practical consequences of the aforemention issues, is that the calculation of the coupling matrices are carried out in only 1 computational node. It means that if you want ask for more than 1 node to compute the molecular orbitals with CP2K, once the workflow starts to compute the derivative couplings only 1 node will be used at a time and the rest will remain idle wating computational resources.