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

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
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processors including the second generation many-core Intel
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Xeon Phi™ 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
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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.