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Perf(Force&Stress): using zgemm in nonlocal part for high performance #1021

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merged 3 commits into from
Jun 17, 2022
Merged

Perf(Force&Stress): using zgemm in nonlocal part for high performance #1021

merged 3 commits into from
Jun 17, 2022

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dyzheng
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@dyzheng dyzheng commented Jun 15, 2022

This is the ultimate optimization for Force and Stress calculation in PW code for KSDFT.

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dyzheng commented Jun 15, 2022

before optimized:
Forces cal_force_nl 12.493 1 12 2.3 % Stress_PW cal_stress 19.116 1 19 3.5 %
after #1015 :
Forces cal_force_nl 5.8774 1 5.9 1.1 % Stress_PW cal_stress 11.012 1 11 2.1 %
after this PR
Forces cal_force_nl 0.90567 1 0.91 0.17 % Stress_PW cal_stress 5.4573 1 5.5 1 %

@caic99 caic99 linked an issue Jun 16, 2022 that may be closed by this pull request
Stres_nl needs efficiency optimization #1012
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@dyzheng dyzheng merged commit e5427de into deepmodeling:develop Jun 17, 2022
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@caic99 caic99 caic99 approved these changes

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Stres_nl needs efficiency optimization
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@dyzheng @caic99