For instance, the size of our data exceeded 450 GB and was required to reside on fast NVMe storage (assigned to jobs at runtime) for performant operations in our environment. For every iteration, data had to be copied to the fast storage and moved back to permanent storage when the task was completed. Such copy operations become time-consuming in themselves at the data sizes faced with billions of compounds and it can thus be reasonable to limit the number of iterations also to reduce the necessary data shuffling.