Neighbor-list-free molecular dynamics on sunway TaihuLight supercomputer
PPoPP '20: 25th ACM SIGPLAN Symposium on Principles and Practice of Parallel Programming San Diego California February, 2020(2020)
摘要
Molecular dynamics (MD) simulations are playing an increasingly important role in many research areas. Pair-wise potentials are widely used in MD simulations of bio-molecules, polymers, and nano-scale materials. Due to a low compute-to-memory-access ratio, their calculation is often bounded by memory transfer speeds. Sunway TaihuLight is one of the fastest supercomputers featuring a custom SW26010 many-core processor. Since the SW26010 has some critical limitations regarding main memory bandwidth and scratchpad memory size, it is considered as a good platform to investigate the optimization of pair-wise potentials especially in terms of data reusage. MD algorithms often use a neighbor-list data structure to reduce the computational workload. In this paper, we show that a cell-list-based approach is more suitable for the SW26010 processor. We apply a number of novel optimization methods including self-adaptable replica-summation for conflict-free parallelization, parameter profiles for flexible vectorization, and particle-cell cutoff checking filters for reducing the computational workload. We also established an open source standalone framework featuring the techniques above, ESMD1, which is at least 50% faster than the latest existing LAMMPS port on a single TaihuLight node. Furthermore, EMSD achieves a weak scaling efficiency of 88% on 4,096 nodes.
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