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

W. M. Brown, A. Semin, M. Hebenstreit, S. Khvostov, K. Raman, S. J. Plimpton, SC16 Conference, SLC, Utah, Nov 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 PhiTM 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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