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DensityMatrix::cal_DMR() with nspin=4 is significantly slower than nspin=1 #5250

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PeizeLin opened this issue Oct 16, 2024 · 0 comments · Fixed by #5249
Closed
9 tasks

DensityMatrix::cal_DMR() with nspin=4 is significantly slower than nspin=1 #5250

PeizeLin opened this issue Oct 16, 2024 · 0 comments · Fixed by #5249
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Performance Issues related to fail running ABACUS

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Details

job_nspin1.log
job_nspin4.log

In this crystal, the average time of DensityMatrix::cal_DMR() with nspin=1 is 0.02s, while with nspin=4 is 829.62s.

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@PeizeLin PeizeLin added the Performance Issues related to fail running ABACUS label Oct 16, 2024
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