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パフォーマンス改善 #5

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masayoshi-ogura opened this issue Jun 29, 2018 · 0 comments

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make it easy to use 優先度：高

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masayoshi-ogura commented Jun 29, 2018

stillinger-weberポテンシャルとの比較

wurtzite-GaN, 3000atoms, 1000K, NVT, 1node/36processor
で比較したところ、
SW ... 4s
NNP ... 48m(~3000s)
と、1000倍程度時間がかかる。

最適化次第でもっと早くなるはずなので、継続的にパフォーマンス改善に努めたい

masayoshi-ogura added make it easy to use 優先度：高 labels

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