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CCSD-F12 methods might be broken with large number of MPI threads

  • i.s.ger
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2 months 3 weeks ago #1468 by i.s.ger
CCSD-F12 methods might be broken with large number of MPI threads was created by i.s.ger
Hello, 

The attached input is broken for the current release.

 

File Attachment:

File Name: MINP.txt
File Size:0 KB


With a less number of MPItasks the results are the same as 1 thread execution. The issue comes from improper block splitting. The patch is github.com/foxtran/MRCC/commit/78757d761...013a184a11dda23d9ade  .

Best regards,
Igor

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