Integrating state of the art compute, communication, and autotuning strategies to multiply the performance of ab initio molecular dynamics on massively parallel multi-core supercomputers
Integrating state of the art compute, communication, and autotuning strategies to multiply the performance of ab initio molecular dynamics on massively parallel multi-core supercomputers
作者
关键词
Ab initio, molecular dynamics, Hybrid parallelization, Batched 3-, FFT, Overlapping computation and communication, CPMD
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