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  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

This information really helps us during troubleshooting :)

CFOUR interface broken for new version MRCC

  • bbzhchq
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3 weeks 6 days ago #1470 by bbzhchq
The MRCC-CFOUR interface does not work well with the newest 2023 version of MRCC. I guss the other interfaces may have similar problems. I found that the bug is possibly due to the runit subroutine in driver.f.
       lf12=.false.   ! TODO resest mpi in scf in the case of F12
       if(trim(string).ne.'minp') then
          call getkey('calc',4,calctype,16)
          lf12=dof12(calctype)
       end if
The 2023 version will call getkey to reset F12 flag. It leads to a "file not found" error since there is no KEYWD file. The CFOUR interface will only generate fort.55 and fort.56.

I wonder whether it is fine if I comment out these and just always keep lf12=.false. and I will not use F12 for my applications. That could solve the problem.

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  • kallay
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3 weeks 4 days ago #1471 by kallay
Replied by kallay on topic CFOUR interface broken for new version MRCC
It has been fixed previously. Please download the patch for driver.f.

Best regards,
Mihaly Kallay

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  • bbzhchq
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3 weeks 4 days ago #1472 by bbzhchq
Replied by bbzhchq on topic CFOUR interface broken for new version MRCC
Great. Thank you very much!

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