Fixed bug in writing checkpoint file in parallel mode #500
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Comment on test-suite: To prevent such bugs, I recommend adding test sets that uses |
JeromeCCP9
approved these changes
Jun 24, 2024
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Much appreciated, Seung-Ju! J. |
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While computing various quantities using
wannier90.xandWannierBerri, I reported the following issue.wannier-berri/wannier-berri#325 (comment)
With more tests, I found out this also happens for
postw90.x. Also, it happens only for parallel executions.When I inspected the code, I noticed a bug in the
write_chkptsubroutine in thewannier_prog.f90file.Since
common_data%u_matrixandcommon_data%u_optare global, they should not be reduced by MPI routines.Fixing this point gives consistent results with Wannier90-3.1.0. I also suspect the reason for the above issue is the same.
The reason that this bug was not reported in tests is that the checkpoint files were generated from previous versions.
This bug needs an immediate fix and this PR should be considered urgent.