However, as seen in Figure , the BLYP-based BO-MD simulation can use over 2,300 cores by employing two task groups (which is roughly 1.8 times more compared to the scaling limit of the smaller system), thus bringing the total time per time step down to about 3.8 seconds. The scaling performance of CP-MD, on the other hand, is as expected, thus allowing efficient use of 1.3 times more cores (1,152) with a total time per time step of 0.81 seconds.