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@kirk0830 kirk0830 commented Nov 21, 2024

What's changed

Thanks to @jinzx10 points out the overflow of int when evaluating the memory cost of psi when the number of PW is quite large. This PR is submitted following his advice.

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Fix #5538

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@WHUweiqingzhou WHUweiqingzhou left a comment

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LGTM.

@WHUweiqingzhou WHUweiqingzhou merged commit 20efb88 into deepmodeling:develop Nov 22, 2024
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@kirk0830 kirk0830 deleted the fix-int-overflow branch November 22, 2024 03:21
@mohanchen mohanchen added Bugs Bugs that only solvable with sufficient knowledge of DFT Refactor Refactor ABACUS codes labels Nov 22, 2024
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Bugs Bugs that only solvable with sufficient knowledge of DFT Refactor Refactor ABACUS codes

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Bug: ABACUS requires 1.75922e+13 MB memory on some machine when setting ecutwfc 2000 Ry

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