Increasing Molecular Dynamics Simulation Rates with an 8-Fold Increase in Electrical Power Efficiency

WM Brown and A Semin and M Hebenstreit and S Khvostov and K Raman and SJ Plimpton, SC '16: PROCEEDINGS OF THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS, 82-93 (2016).

Electrical power efficiency is a primary concern in designing modern HPC systems. Common strategies to improve CPU power efficiency rely on increased parallelism within a processor that is enabled both by an increase in the vector capabilities within the core and also the number of cores within a processor. Although many-core processors have been available for some time, achieving power-efficient performance has been challenging due to the offload model. Here, we evaluate performance of the molecular dynamics code LAMMPS on two new Intel (R) processors including the second generation many-core Intel (R) Xeon Phi (TM) processor that is available as a bootable CPU. We describe our approach to measure power consumption out-of-band and software optimizations necessary to achieve energy efficiency. We analyze benefits from Intel (R) Advanced Vector Extensions 512 instructions and demonstrate increased simulations rates with over 9X the CPU+DRAM power efficiency when compared to the unoptimized code on previous generation processors.

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