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out_mat_dh will lead to different result with MPI-1core with MPI-4core #4111

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dyzheng opened this issue May 7, 2024 · 2 comments
Open
16 tasks

out_mat_dh will lead to different result with MPI-1core with MPI-4core #4111

dyzheng opened this issue May 7, 2024 · 2 comments
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High Priority Bugs which needs to be fixed ASAP.

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@dyzheng
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dyzheng commented May 7, 2024

Describe the bug

207_NO_KP_OH_nscf.zip

Result files of data-dHRx-sparse_SPIN0.csr and data-dHRy-sparse_SPIN0.csr and data-dHRz-sparse_SPIN0.csr should not change with different MPI cores

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@dyzheng
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dyzheng commented May 7, 2024

In case 207_NO_KP_OTdH, no error occured with different MPI-cores, I guess the bug comes from R!=(0,0,0)

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dyzheng commented May 7, 2024

Another problem is out_mat_dh will affect the result of out_mat_r.

@mohanchen mohanchen added the High Priority Bugs which needs to be fixed ASAP. label May 8, 2024
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