Improving efficiency of semi-direct møller-plesset second-order perturbation methods through oversubscription on...

The purpose of this work is to evaluate the efficacy of oversubscription, at the 1n, 2n, and 3n levels for n physical cores, on semi-direct MP2 methods within NWChem when using two and three Intel nodes. Semi-direct MP2 energy and gradient calculations were performed on chemical systems ranging from 824 to 1626 basis functions using the cc-pVDZ basis set. Wall times for semi-direct MP2 energies were reduced by as much as 36% using two nodes and 44% using three nodes compared to no oversubscription. Total energy consumed by the CPU and DRAM was also reduced by as much as 12% using two nodes and as much as 20% using three nodes when oversubscribing. MP2 gradient wall times improved by as much as 16% using two nodes and 18% using three nodes compared to execution at the 1n level; however, energy savings were insignificant. Intel performance-counter data show a strong correlation between total wall time saved and less time spent in the idle state, indicating a more efficient use of the processors when oversubscribing. © 2019 Wiley Periodicals, Inc.