BLYP-based BO-MD exhibits a similar scaling behaviour as the BLYP-based CP-MD and scales up to the same limit of 960 cores (Fig. ), pinpointing yet again that the scaling differences in the QM part are less important due to the dominant effect of the QM/MM contributions. Again, the efficient parallelization scheme allows us to substantially reduce the time needed for a BO-MD step (1.29 seconds). Further scaling is mostly hampered by the bottlenecks summarized for CP-MD above. Section "Other" includes the integrator with auxiliary functions (e.g. computation of observables)