× If you run into troubles, it is always a good habit to report the following information:
  • 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

as well as the value of the relevant environmental variables, such OMP_NUM_THREADS, etc.

This information helps us a lot when figuring out what is going on with your compilation :)

Compiling mrcc-2-2019 with intel 2019

2 years 11 months ago #788 by kallay
Dear Colton,
Please note that the default integration grid for DFT has been changed in those patches, which causes a slight change in the DFT energies and consequently, the failure of a couple of DFT test jobs.

Best regards,
Mihaly Kallay

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