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Fix: 1. only init wfc once for MD and relax; 2. reset PW_DIAG_THR every Ionic step. 3. 17 test cases reference updated #864

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merged 2 commits into from
Apr 22, 2022
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Fix: 1. only init wfc once for MD and relax; 2. reset PW_DIAG_THR every Ionic step. 3. 17 test cases reference updated #864

merged 2 commits into from
Apr 22, 2022

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@dyzheng dyzheng commented Apr 20, 2022

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@dyzheng dyzheng linked an issue Apr 20, 2022 that may be closed by this pull request
First CG step of every MD step except the first MD step is much slower than other CG steps #570
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@dyzheng dyzheng merged commit fe570e1 into deepmodeling:develop Apr 22, 2022
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@caic99 caic99 caic99 approved these changes

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First CG step of every MD step except the first MD step is much slower than other CG steps
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@dyzheng @caic99