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 (Q6041593)
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scientific article; zbMATH DE number 7690100
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| English | 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 |
scientific article; zbMATH DE number 7690100 |
Statements
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 (English)
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31 May 2023
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ab initio molecular dynamics
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hybrid parallelization
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batched 3-\(d\) FFT
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overlapping computation and communication
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CPMD
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0.7077713012695312
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0.7075013518333435
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0.7068392038345337
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0.7047673463821411
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0.7001287341117859
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