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  • 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 :)

Test failure when compiled with the latest Intel compilers(ifort version 2021.1)

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3 months 1 week ago #1044 by TiborGY
Dear all,

I have compiled the source package (with all source files from the patches download section) using the latest Intel compilers (which are now available for free, for everyone, as the "OneAPI base toolkit" and the "OneAPI HPC toolkit")
Note that I have used the "classic" icc/ifort compilers, not the new LLVM-based icx/ifx compilers.

Almost all of the tests complete successfully, except a single one:
NiF64-_LANL2DZ_LANL2DZ-ECP-10_HF

That test fails, apparently a wrong result is obtained. Please see the attached output for the failing test.
Attachments:

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