times more points along one dimension, an improvement in the scaling limit is expected due to better scaling in the low-level grid parallelization. The results for this setup can be found in Figure . Indeed, BLYP-based BO-MD scales excellently, up to 4,320 cores with an efficiency above 70% (rather than 980 cores as for the smaller QM subsystem). The scaling of CP-MD also shows an impressive improvement, extending the scaling limit observed for the small QM subsystem by as much as a factor of 4.5. The cost of force computations, : Scaling performance of the ClC-ec1 system with the large QM subsystem both within BO-MD and CP-MD using BLYP. Simulations were run on JURECA. Red area shows the 70% scaling efficiency threshold. The reference for BO-MD is four nodes instead of one due to the limited amount of memory available on a single node.